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 1uvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFEQLGGQA AVQAVTAQFY ANIQADATVA TFFNGIDMPN QTNKTAAFLC DATA SEQUENCE AALGGPNAWT GRNLKEVHAN MGVSNAQFTT VIGHLRSALT GAGVAAALVE DATA SEQUENCE QTVAVAETVR GDVVTV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.071 0.000 1.055 1 S CA 0.000 58.240 58.200 0.067 0.000 1.107 1 S CB 0.000 63.268 63.200 0.113 0.000 0.593 2 L N 0.601 121.862 121.223 0.064 0.000 2.079 2 L HA -0.014 4.326 4.340 0.001 0.000 0.210 2 L C 2.364 179.285 176.870 0.084 0.000 1.081 2 L CA 1.836 56.705 54.840 0.047 0.000 0.752 2 L CB -0.563 41.514 42.059 0.030 0.000 0.896 2 L HN 0.771 nan 8.230 nan 0.000 0.433 3 F N 1.262 121.189 119.950 -0.038 0.000 2.091 3 F HA -0.281 4.247 4.527 0.000 0.000 0.299 3 F C 2.390 178.175 175.800 -0.025 0.000 1.103 3 F CA 1.959 59.938 58.000 -0.035 0.000 1.228 3 F CB -0.157 38.823 39.000 -0.033 0.000 0.984 3 F HN 0.090 nan 8.300 nan 0.000 0.477 4 E N -0.536 119.663 120.200 -0.002 0.000 2.072 4 E HA -0.208 4.142 4.350 0.001 0.000 0.190 4 E C 2.195 178.725 176.600 -0.116 0.000 0.982 4 E CA 1.090 57.418 56.400 -0.121 0.000 0.803 4 E CB -0.254 29.443 29.700 -0.004 0.000 0.755 4 E HN 0.580 nan 8.360 nan 0.000 0.453 5 Q N 0.438 120.204 119.800 -0.057 0.000 2.181 5 Q HA -0.160 4.180 4.340 0.001 0.000 0.205 5 Q C 2.214 178.166 176.000 -0.079 0.000 0.980 5 Q CA 0.970 56.741 55.803 -0.053 0.000 0.862 5 Q CB -0.098 28.624 28.738 -0.027 0.000 0.905 5 Q HN 0.316 nan 8.270 nan 0.000 0.429 6 L N -1.255 119.905 121.223 -0.105 0.000 2.291 6 L HA -0.054 4.286 4.340 0.001 0.000 0.214 6 L C 1.380 178.154 176.870 -0.160 0.000 1.120 6 L CA 0.918 55.686 54.840 -0.120 0.000 0.799 6 L CB -0.050 41.940 42.059 -0.115 0.000 0.925 6 L HN 0.521 nan 8.230 nan 0.000 0.446 7 G N -1.393 107.273 108.800 -0.223 0.000 2.192 7 G HA2 0.028 3.989 3.960 0.001 0.000 0.193 7 G HA3 0.028 3.989 3.960 0.001 0.000 0.193 7 G C 0.563 175.269 174.900 -0.323 0.000 0.999 7 G CA -0.328 44.644 45.100 -0.214 0.000 0.659 7 G HN 0.813 nan 8.290 nan 0.000 0.503 8 G N -0.699 107.727 108.800 -0.624 0.000 2.660 8 G HA2 0.139 4.100 3.960 0.001 0.000 0.247 8 G HA3 0.139 4.100 3.960 0.001 0.000 0.247 8 G C 0.438 174.990 174.900 -0.581 0.000 1.328 8 G CA 0.785 45.322 45.100 -0.938 0.000 0.884 8 G HN 1.353 nan 8.290 nan 0.000 0.531 9 Q N -0.476 119.204 119.800 -0.200 0.000 2.065 9 Q HA -0.172 4.169 4.340 0.001 0.000 0.213 9 Q C 3.126 179.171 176.000 0.074 0.000 1.012 9 Q CA 4.611 60.525 55.803 0.184 0.000 0.876 9 Q CB -0.787 28.079 28.738 0.214 0.000 0.954 9 Q HN 1.780 nan 8.270 nan 0.000 0.413 10 A N -0.369 122.458 122.820 0.012 0.000 1.972 10 A HA -0.046 4.274 4.320 0.001 0.000 0.219 10 A C 2.206 179.785 177.584 -0.008 0.000 1.169 10 A CA 1.846 53.890 52.037 0.011 0.000 0.635 10 A CB -1.040 17.959 19.000 -0.002 0.000 0.810 10 A HN 0.562 nan 8.150 nan 0.000 0.446 11 A N -0.550 122.236 122.820 -0.057 0.000 1.873 11 A HA 0.029 4.349 4.320 0.001 0.000 0.215 11 A C 2.190 179.759 177.584 -0.025 0.000 1.186 11 A CA 1.676 53.678 52.037 -0.059 0.000 0.616 11 A CB -0.873 18.060 19.000 -0.113 0.000 0.823 11 A HN 0.383 nan 8.150 nan 0.000 0.442 12 V N -0.153 119.760 119.914 -0.003 0.000 2.407 12 V HA -0.278 3.842 4.120 0.001 0.000 0.248 12 V C 2.702 178.834 176.094 0.062 0.000 1.055 12 V CA 2.329 64.658 62.300 0.047 0.000 1.049 12 V CB -0.780 31.133 31.823 0.150 0.000 0.662 12 V HN 0.685 nan 8.190 nan 0.000 0.455 13 Q N 0.673 120.519 119.800 0.077 0.000 1.993 13 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 13 Q C 2.248 178.291 176.000 0.073 0.000 0.984 13 Q CA 2.409 58.264 55.803 0.087 0.000 0.837 13 Q CB -0.732 28.055 28.738 0.082 0.000 0.902 13 Q HN 0.562 nan 8.270 nan 0.000 0.423 14 A N -0.612 122.236 122.820 0.046 0.000 1.908 14 A HA -0.170 4.151 4.320 0.001 0.000 0.218 14 A C 2.308 179.916 177.584 0.041 0.000 1.181 14 A CA 1.793 53.853 52.037 0.039 0.000 0.627 14 A CB -0.936 18.075 19.000 0.019 0.000 0.818 14 A HN 0.303 nan 8.150 nan 0.000 0.445 15 V N -0.518 119.412 119.914 0.026 0.000 2.427 15 V HA -0.194 3.927 4.120 0.001 0.000 0.248 15 V C 2.720 178.839 176.094 0.042 0.000 1.051 15 V CA 2.397 64.705 62.300 0.013 0.000 1.048 15 V CB -0.986 30.820 31.823 -0.028 0.000 0.666 15 V HN 0.623 nan 8.190 nan 0.000 0.456 16 T N 0.192 114.785 114.554 0.066 0.000 2.821 16 T HA -0.096 4.255 4.350 0.001 0.000 0.267 16 T C 2.075 176.916 174.700 0.235 0.000 1.046 16 T CA 1.390 63.578 62.100 0.147 0.000 1.139 16 T CB -0.350 68.631 68.868 0.188 0.000 0.871 16 T HN 0.558 nan 8.240 nan 0.000 0.454 17 A N 1.525 124.450 122.820 0.175 0.000 1.865 17 A HA -0.215 4.106 4.320 0.001 0.000 0.217 17 A C 2.270 179.920 177.584 0.111 0.000 1.191 17 A CA 2.123 54.253 52.037 0.155 0.000 0.623 17 A CB -0.855 18.204 19.000 0.097 0.000 0.826 17 A HN 0.448 nan 8.150 nan 0.000 0.444 18 Q N -1.383 118.466 119.800 0.081 0.000 2.170 18 Q HA -0.149 4.191 4.340 0.001 0.000 0.203 18 Q C 1.623 177.648 176.000 0.042 0.000 0.976 18 Q CA 1.833 57.667 55.803 0.051 0.000 0.858 18 Q CB -0.571 28.195 28.738 0.046 0.000 0.907 18 Q HN 0.604 nan 8.270 nan 0.000 0.433 19 F N -0.249 119.612 119.950 -0.148 0.000 2.046 19 F HA -0.227 4.301 4.527 0.000 0.000 0.297 19 F C 1.500 177.029 175.800 -0.452 0.000 1.123 19 F CA 1.747 59.569 58.000 -0.296 0.000 1.199 19 F CB -0.835 37.929 39.000 -0.393 0.000 0.972 19 F HN 0.176 nan 8.300 nan 0.000 0.474 20 Y N 0.022 120.156 120.300 -0.277 0.000 2.293 20 Y HA -0.095 4.455 4.550 0.001 0.000 0.291 20 Y C 2.606 178.281 175.900 -0.373 0.000 1.137 20 Y CA 1.113 58.919 58.100 -0.491 0.000 1.202 20 Y CB -0.915 37.336 38.460 -0.348 0.000 0.990 20 Y HN 0.190 nan 8.280 nan 0.000 0.537 21 A N 0.666 123.422 122.820 -0.107 0.000 1.858 21 A HA -0.227 4.093 4.320 0.001 0.000 0.216 21 A C 1.997 179.479 177.584 -0.171 0.000 1.190 21 A CA 1.958 53.938 52.037 -0.095 0.000 0.617 21 A CB -0.750 18.228 19.000 -0.037 0.000 0.827 21 A HN 0.416 nan 8.150 nan 0.000 0.443 22 N N -0.025 118.558 118.700 -0.194 0.000 2.348 22 N HA -0.102 4.639 4.740 0.001 0.000 0.185 22 N C 1.536 176.660 175.510 -0.643 0.000 1.019 22 N CA 1.296 54.210 53.050 -0.227 0.000 0.880 22 N CB -0.427 38.057 38.487 -0.006 0.000 0.965 22 N HN 0.619 nan 8.380 nan 0.000 0.437 23 I N 1.092 121.231 120.570 -0.719 0.000 2.235 23 I HA -0.196 3.975 4.170 0.001 0.000 0.241 23 I C 2.030 177.916 176.117 -0.385 0.000 1.085 23 I CA 0.829 61.659 61.300 -0.783 0.000 1.378 23 I CB -0.170 37.364 38.000 -0.777 0.000 1.076 23 I HN 0.074 nan 8.210 nan 0.000 0.415 24 Q N 0.568 120.210 119.800 -0.263 0.000 2.364 24 Q HA -0.098 4.242 4.340 0.001 0.000 0.207 24 Q C 2.010 177.957 176.000 -0.088 0.000 0.970 24 Q CA 1.236 56.968 55.803 -0.118 0.000 0.888 24 Q CB -0.117 28.570 28.738 -0.084 0.000 0.951 24 Q HN 0.533 nan 8.270 nan 0.000 0.469 25 A N 0.736 123.482 122.820 -0.123 0.000 2.218 25 A HA -0.034 4.286 4.320 0.001 0.000 0.209 25 A C 0.444 178.009 177.584 -0.031 0.000 1.168 25 A CA 0.059 52.059 52.037 -0.061 0.000 0.804 25 A CB 0.319 19.291 19.000 -0.047 0.000 0.834 25 A HN 0.088 nan 8.150 nan 0.000 0.482 26 D N -0.019 120.344 120.400 -0.061 0.000 2.373 26 D HA 0.551 5.191 4.640 0.001 0.000 0.227 26 D C 1.160 177.486 176.300 0.043 0.000 1.091 26 D CA 0.391 54.410 54.000 0.032 0.000 0.840 26 D CB 1.572 42.450 40.800 0.130 0.000 1.060 26 D HN 0.056 nan 8.370 nan 0.000 0.502 27 A N 3.145 125.993 122.820 0.046 0.000 1.892 27 A HA -0.231 4.090 4.320 0.001 0.000 0.218 27 A C 2.035 179.651 177.584 0.054 0.000 1.188 27 A CA 2.548 54.608 52.037 0.038 0.000 0.631 27 A CB -1.114 17.902 19.000 0.028 0.000 0.822 27 A HN 0.703 nan 8.150 nan 0.000 0.447 28 T N -2.322 112.279 114.554 0.078 0.000 2.996 28 T HA -0.045 4.305 4.350 0.001 0.000 0.271 28 T C 1.171 175.969 174.700 0.163 0.000 1.126 28 T CA 1.944 64.104 62.100 0.098 0.000 1.103 28 T CB -0.489 68.443 68.868 0.105 0.000 0.870 28 T HN 1.123 nan 8.240 nan 0.000 0.528 29 V N -4.045 115.989 119.914 0.200 0.000 3.359 29 V HA 0.702 4.822 4.120 0.001 0.000 0.270 29 V C 2.494 178.815 176.094 0.378 0.000 1.583 29 V CA 0.098 62.622 62.300 0.374 0.000 1.019 29 V CB -0.689 31.335 31.823 0.335 0.000 0.831 29 V HN 0.335 nan 8.190 nan 0.000 0.426 30 A N 1.740 124.678 122.820 0.197 0.000 1.986 30 A HA -0.194 4.126 4.320 0.001 0.000 0.220 30 A C 2.192 179.897 177.584 0.203 0.000 1.171 30 A CA 3.048 55.192 52.037 0.177 0.000 0.640 30 A CB -1.328 17.712 19.000 0.067 0.000 0.811 30 A HN 0.602 nan 8.150 nan 0.000 0.451 31 T N -0.188 114.413 114.554 0.078 0.000 2.665 31 T HA -0.210 4.140 4.350 0.001 0.000 0.268 31 T C 1.452 176.108 174.700 -0.073 0.000 1.035 31 T CA 1.875 63.938 62.100 -0.063 0.000 1.151 31 T CB -0.573 68.151 68.868 -0.239 0.000 0.862 31 T HN 0.513 nan 8.240 nan 0.000 0.438 32 F N 0.331 120.264 119.950 -0.028 0.000 2.202 32 F HA 0.033 4.561 4.527 0.000 0.000 0.301 32 F C 1.468 177.070 175.800 -0.331 0.000 1.082 32 F CA 0.752 58.628 58.000 -0.205 0.000 1.313 32 F CB -0.743 38.054 39.000 -0.338 0.000 1.024 32 F HN 0.147 nan 8.300 nan 0.000 0.495 33 F N 0.013 120.075 119.950 0.187 0.000 2.676 33 F HA 0.124 4.651 4.527 0.001 0.000 0.300 33 F C 0.383 176.203 175.800 0.033 0.000 1.160 33 F CA -0.549 57.503 58.000 0.086 0.000 1.401 33 F CB -0.974 38.063 39.000 0.062 0.000 1.037 33 F HN -0.233 nan 8.300 nan 0.000 0.522 34 N N 0.828 119.595 118.700 0.113 0.000 2.468 34 N HA 0.215 4.955 4.740 0.001 0.000 0.265 34 N C 1.134 176.670 175.510 0.044 0.000 1.199 34 N CA 0.859 53.945 53.050 0.060 0.000 0.928 34 N CB 0.737 39.231 38.487 0.011 0.000 1.059 34 N HN 0.396 nan 8.380 nan 0.000 0.467 35 G N 1.474 110.298 108.800 0.041 0.000 2.225 35 G HA2 -0.237 3.724 3.960 0.001 0.000 0.267 35 G HA3 -0.237 3.724 3.960 0.001 0.000 0.267 35 G C -0.123 174.796 174.900 0.033 0.000 1.024 35 G CA -0.111 45.005 45.100 0.027 0.000 0.784 35 G HN 0.470 nan 8.290 nan 0.000 0.507 36 I N 0.383 120.990 120.570 0.062 0.000 2.460 36 I HA 0.297 4.467 4.170 0.001 0.000 0.298 36 I C 0.152 176.296 176.117 0.044 0.000 0.989 36 I CA -1.616 59.726 61.300 0.070 0.000 1.173 36 I CB 1.593 39.691 38.000 0.165 0.000 1.338 36 I HN 0.056 nan 8.210 nan 0.000 0.456 37 D N 6.339 126.749 120.400 0.017 0.000 2.348 37 D HA 0.023 4.663 4.640 0.001 0.000 0.259 37 D C 0.981 177.253 176.300 -0.047 0.000 1.296 37 D CA -0.210 53.785 54.000 -0.008 0.000 0.931 37 D CB 0.852 41.649 40.800 -0.006 0.000 1.067 37 D HN 0.207 nan 8.370 nan 0.000 0.503 38 M N 4.690 124.253 119.600 -0.062 0.000 2.175 38 M HA -0.022 4.459 4.480 0.001 0.000 0.264 38 M C -0.832 175.394 176.300 -0.124 0.000 1.063 38 M CA 0.716 55.933 55.300 -0.138 0.000 1.119 38 M CB -2.074 30.466 32.600 -0.100 0.000 1.377 38 M HN 0.278 nan 8.290 nan 0.000 0.415 39 P HA -0.082 nan 4.420 nan 0.000 0.223 39 P C 1.375 178.665 177.300 -0.017 0.000 1.151 39 P CA 0.995 64.083 63.100 -0.020 0.000 0.787 39 P CB -0.132 31.567 31.700 -0.001 0.000 0.788 40 N N -0.754 117.928 118.700 -0.031 0.000 2.290 40 N HA -0.128 4.613 4.740 0.001 0.000 0.179 40 N C 1.639 177.132 175.510 -0.028 0.000 1.016 40 N CA 0.921 53.968 53.050 -0.006 0.000 0.871 40 N CB -0.099 38.390 38.487 0.003 0.000 0.987 40 N HN 0.012 nan 8.380 nan 0.000 0.431 41 Q N 0.472 120.188 119.800 -0.141 0.000 2.084 41 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 41 Q C 1.824 177.690 176.000 -0.223 0.000 0.978 41 Q CA 1.390 57.016 55.803 -0.296 0.000 0.844 41 Q CB -0.773 27.532 28.738 -0.721 0.000 0.898 41 Q HN 0.426 nan 8.270 nan 0.000 0.426 42 T N 1.650 116.115 114.554 -0.148 0.000 2.746 42 T HA -0.093 4.257 4.350 0.001 0.000 0.267 42 T C 1.594 176.391 174.700 0.161 0.000 1.039 42 T CA 1.199 63.379 62.100 0.133 0.000 1.142 42 T CB -0.113 68.831 68.868 0.127 0.000 0.866 42 T HN 0.267 nan 8.240 nan 0.000 0.444 43 N N 0.888 119.652 118.700 0.108 0.000 2.106 43 N HA -0.033 4.707 4.740 0.001 0.000 0.188 43 N C 1.971 177.595 175.510 0.190 0.000 1.029 43 N CA 0.886 54.017 53.050 0.135 0.000 0.848 43 N CB -0.102 38.447 38.487 0.103 0.000 1.007 43 N HN 0.242 nan 8.380 nan 0.000 0.423 44 K N 0.733 121.255 120.400 0.204 0.000 2.026 44 K HA 0.008 4.328 4.320 0.001 0.000 0.208 44 K C 2.070 178.846 176.600 0.292 0.000 1.048 44 K CA 1.012 57.492 56.287 0.323 0.000 0.929 44 K CB -0.968 31.722 32.500 0.317 0.000 0.713 44 K HN 0.173 nan 8.250 nan 0.000 0.439 45 T N 1.669 116.365 114.554 0.237 0.000 2.720 45 T HA -0.157 4.193 4.350 0.001 0.000 0.268 45 T C 1.941 176.775 174.700 0.224 0.000 1.037 45 T CA 1.580 63.828 62.100 0.246 0.000 1.144 45 T CB -0.258 68.871 68.868 0.436 0.000 0.864 45 T HN 0.347 nan 8.240 nan 0.000 0.444 46 A N 1.638 124.590 122.820 0.220 0.000 1.865 46 A HA 0.070 4.391 4.320 0.001 0.000 0.217 46 A C 2.698 180.379 177.584 0.162 0.000 1.191 46 A CA 2.078 54.219 52.037 0.173 0.000 0.623 46 A CB -1.335 17.767 19.000 0.169 0.000 0.826 46 A HN 0.515 nan 8.150 nan 0.000 0.444 47 A N -1.120 121.833 122.820 0.222 0.000 1.892 47 A HA -0.167 4.154 4.320 0.001 0.000 0.218 47 A C 2.090 179.806 177.584 0.220 0.000 1.188 47 A CA 1.943 54.139 52.037 0.266 0.000 0.631 47 A CB -0.883 18.380 19.000 0.439 0.000 0.822 47 A HN 0.773 nan 8.150 nan 0.000 0.447 48 F N 0.327 120.253 119.950 -0.040 0.000 2.095 48 F HA -0.167 4.360 4.527 0.000 0.000 0.298 48 F C 1.917 177.589 175.800 -0.213 0.000 1.104 48 F CA 1.953 59.695 58.000 -0.430 0.000 1.232 48 F CB -0.315 38.110 39.000 -0.958 0.000 0.987 48 F HN 0.149 nan 8.300 nan 0.000 0.475 49 L N -1.177 119.924 121.223 -0.203 0.000 2.109 49 L HA -0.232 4.108 4.340 0.001 0.000 0.207 49 L C 2.609 179.370 176.870 -0.182 0.000 1.086 49 L CA 0.966 55.676 54.840 -0.217 0.000 0.760 49 L CB -0.869 41.160 42.059 -0.049 0.000 0.910 49 L HN 0.249 nan 8.230 nan 0.000 0.437 50 C N -0.299 118.935 119.300 -0.109 0.000 2.413 50 C HA -0.192 4.268 4.460 0.001 0.000 0.276 50 C C 3.141 177.900 174.990 -0.385 0.000 1.248 50 C CA 0.814 59.699 59.018 -0.221 0.000 1.742 50 C CB -1.102 26.501 27.740 -0.229 0.000 2.017 50 C HN 0.627 nan 8.230 nan 0.000 0.481 51 A N 0.515 123.159 122.820 -0.294 0.000 1.877 51 A HA 0.052 4.372 4.320 0.001 0.000 0.216 51 A C 2.363 179.774 177.584 -0.288 0.000 1.186 51 A CA 2.144 54.025 52.037 -0.260 0.000 0.620 51 A CB -1.007 17.912 19.000 -0.134 0.000 0.822 51 A HN 0.593 nan 8.150 nan 0.000 0.443 52 A N -0.732 121.836 122.820 -0.419 0.000 2.015 52 A HA 0.097 4.417 4.320 0.001 0.000 0.219 52 A C 1.924 179.387 177.584 -0.202 0.000 1.163 52 A CA 1.230 53.050 52.037 -0.362 0.000 0.646 52 A CB -0.473 18.199 19.000 -0.545 0.000 0.806 52 A HN 0.460 nan 8.150 nan 0.000 0.448 53 L N -1.530 119.593 121.223 -0.167 0.000 2.591 53 L HA 0.214 4.554 4.340 0.001 0.000 0.228 53 L C 1.573 178.432 176.870 -0.019 0.000 1.133 53 L CA 0.600 55.410 54.840 -0.050 0.000 0.880 53 L CB 0.056 42.146 42.059 0.051 0.000 1.033 53 L HN 0.570 nan 8.230 nan 0.000 0.450 54 G N -0.704 108.030 108.800 -0.110 0.000 2.168 54 G HA2 -0.188 3.773 3.960 0.001 0.000 0.197 54 G HA3 -0.188 3.773 3.960 0.001 0.000 0.197 54 G C 0.586 175.370 174.900 -0.193 0.000 0.997 54 G CA -0.385 44.663 45.100 -0.088 0.000 0.658 54 G HN 0.464 nan 8.290 nan 0.000 0.513 55 G N 0.469 108.976 108.800 -0.487 0.000 2.699 55 G HA2 0.455 4.416 3.960 0.001 0.000 0.246 55 G HA3 0.455 4.416 3.960 0.001 0.000 0.246 55 G C -0.221 174.446 174.900 -0.388 0.000 1.219 55 G CA 0.181 44.769 45.100 -0.854 0.000 0.866 55 G HN 0.187 nan 8.290 nan 0.000 0.572 56 P HA -0.056 nan 4.420 nan 0.000 0.212 56 P C 0.295 177.534 177.300 -0.102 0.000 1.180 56 P CA 0.644 63.669 63.100 -0.126 0.000 0.906 56 P CB 0.032 31.694 31.700 -0.064 0.000 0.782 57 N N 0.868 119.508 118.700 -0.100 0.000 2.405 57 N HA 0.298 5.038 4.740 0.001 0.000 0.260 57 N C 0.044 175.530 175.510 -0.041 0.000 1.152 57 N CA -0.047 52.972 53.050 -0.050 0.000 0.948 57 N CB 0.431 38.906 38.487 -0.021 0.000 1.111 57 N HN 0.078 nan 8.380 nan 0.000 0.485 58 A N 2.687 125.497 122.820 -0.016 0.000 2.327 58 A HA 0.111 4.431 4.320 0.001 0.000 0.255 58 A C 0.051 177.709 177.584 0.123 0.000 1.099 58 A CA -0.752 51.300 52.037 0.025 0.000 0.801 58 A CB 0.480 19.491 19.000 0.019 0.000 1.062 58 A HN 0.817 nan 8.150 nan 0.000 0.496 59 W N 1.722 122.999 121.300 -0.038 0.000 2.308 59 W HA 0.211 4.871 4.660 0.000 0.000 0.324 59 W C 0.487 177.043 176.519 0.061 0.000 1.387 59 W CA 0.574 57.944 57.345 0.043 0.000 1.250 59 W CB 1.027 30.559 29.460 0.119 0.000 1.257 59 W HN 0.888 nan 8.180 nan 0.000 0.554 60 T N 1.992 116.183 114.554 -0.605 0.000 3.056 60 T HA 0.159 4.510 4.350 0.001 0.000 0.243 60 T C 1.396 175.529 174.700 -0.945 0.000 0.995 60 T CA 0.490 62.237 62.100 -0.588 0.000 1.091 60 T CB -0.416 68.244 68.868 -0.345 0.000 0.990 60 T HN 0.461 nan 8.240 nan 0.000 0.464 61 G N 2.300 110.118 108.800 -1.636 0.000 2.883 61 G HA2 0.139 4.099 3.960 0.001 0.000 0.309 61 G HA3 0.139 4.099 3.960 0.001 0.000 0.309 61 G C -0.069 174.534 174.900 -0.495 0.000 1.278 61 G CA -0.571 43.811 45.100 -1.197 0.000 1.103 61 G HN 0.704 nan 8.290 nan 0.000 0.676 62 R N -0.153 120.312 120.500 -0.059 0.000 2.861 62 R HA -0.003 4.337 4.340 0.001 0.000 0.268 62 R C 0.806 177.259 176.300 0.255 0.000 1.027 62 R CA -0.211 55.941 56.100 0.086 0.000 1.163 62 R CB 0.146 30.490 30.300 0.072 0.000 1.060 62 R HN 0.617 nan 8.270 nan 0.000 0.483 63 N N 1.991 120.789 118.700 0.165 0.000 2.470 63 N HA -0.026 4.714 4.740 0.001 0.000 0.268 63 N C 0.806 176.409 175.510 0.155 0.000 1.136 63 N CA 0.117 53.279 53.050 0.187 0.000 0.961 63 N CB 0.791 39.346 38.487 0.115 0.000 1.067 63 N HN 0.501 nan 8.380 nan 0.000 0.468 64 L N 3.473 124.790 121.223 0.156 0.000 2.046 64 L HA -0.158 4.182 4.340 0.001 0.000 0.208 64 L C 2.478 179.488 176.870 0.234 0.000 1.077 64 L CA 1.109 56.041 54.840 0.152 0.000 0.747 64 L CB -0.351 41.709 42.059 0.001 0.000 0.896 64 L HN 0.655 nan 8.230 nan 0.000 0.432 65 K N 0.686 121.163 120.400 0.128 0.000 2.044 65 K HA -0.287 4.033 4.320 0.001 0.000 0.210 65 K C 2.054 178.711 176.600 0.095 0.000 1.049 65 K CA 2.094 58.437 56.287 0.094 0.000 0.927 65 K CB -0.067 32.465 32.500 0.053 0.000 0.713 65 K HN 0.313 nan 8.250 nan 0.000 0.443 66 E N 0.039 120.283 120.200 0.073 0.000 2.072 66 E HA -0.141 4.209 4.350 0.001 0.000 0.191 66 E C 1.932 178.538 176.600 0.010 0.000 0.985 66 E CA 1.064 57.489 56.400 0.041 0.000 0.801 66 E CB 0.120 29.842 29.700 0.037 0.000 0.750 66 E HN 0.166 nan 8.360 nan 0.000 0.452 67 V N 0.863 120.762 119.914 -0.025 0.000 2.332 67 V HA -0.251 3.870 4.120 0.001 0.000 0.248 67 V C 1.371 177.310 176.094 -0.259 0.000 1.055 67 V CA 2.341 64.535 62.300 -0.177 0.000 1.038 67 V CB -0.627 31.002 31.823 -0.323 0.000 0.651 67 V HN 0.405 nan 8.190 nan 0.000 0.450 68 H N -0.587 118.477 119.070 -0.010 0.000 2.524 68 H HA 0.569 5.126 4.556 0.001 0.000 0.280 68 H C 0.814 176.132 175.328 -0.017 0.000 1.018 68 H CA 0.254 56.288 56.048 -0.023 0.000 1.165 68 H CB -0.300 29.442 29.762 -0.032 0.000 1.411 68 H HN 0.451 nan 8.280 nan 0.000 0.569 69 A N 1.222 124.086 122.820 0.072 0.000 2.462 69 A HA 0.122 4.442 4.320 0.001 0.000 0.243 69 A C 0.223 177.831 177.584 0.040 0.000 1.076 69 A CA -0.528 51.538 52.037 0.049 0.000 0.773 69 A CB -0.025 18.993 19.000 0.030 0.000 1.010 69 A HN 0.632 nan 8.150 nan 0.000 0.493 70 N N 0.572 119.297 118.700 0.041 0.000 2.608 70 N HA -0.167 4.574 4.740 0.001 0.000 0.273 70 N C -0.106 175.439 175.510 0.058 0.000 1.133 70 N CA 1.418 54.494 53.050 0.043 0.000 0.726 70 N CB -0.787 37.717 38.487 0.029 0.000 0.890 70 N HN 0.829 nan 8.380 nan 0.000 0.548 71 M N -1.176 118.475 119.600 0.085 0.000 2.211 71 M HA 0.145 4.626 4.480 0.001 0.000 0.338 71 M C 1.128 177.576 176.300 0.247 0.000 0.893 71 M CA 0.911 56.289 55.300 0.129 0.000 1.096 71 M CB 0.616 33.270 32.600 0.089 0.000 1.923 71 M HN 0.476 nan 8.290 nan 0.000 0.656 72 G N 1.450 110.362 108.800 0.188 0.000 2.148 72 G HA2 -0.197 3.764 3.960 0.001 0.000 0.254 72 G HA3 -0.197 3.764 3.960 0.001 0.000 0.254 72 G C -0.148 174.936 174.900 0.307 0.000 0.981 72 G CA 0.233 45.483 45.100 0.249 0.000 0.670 72 G HN 0.334 nan 8.290 nan 0.000 0.528 73 V N 1.681 121.655 119.914 0.100 0.000 2.572 73 V HA 0.534 4.654 4.120 0.001 0.000 0.291 73 V C 1.109 177.228 176.094 0.042 0.000 1.039 73 V CA 0.397 62.657 62.300 -0.066 0.000 1.055 73 V CB 1.277 32.956 31.823 -0.241 0.000 0.969 73 V HN 0.976 nan 8.190 nan 0.000 0.482 74 S N 3.915 119.670 115.700 0.091 0.000 2.722 74 S HA 0.360 4.830 4.470 0.001 0.000 0.292 74 S C 0.855 175.509 174.600 0.090 0.000 1.135 74 S CA -0.783 57.468 58.200 0.085 0.000 1.003 74 S CB 1.314 64.579 63.200 0.107 0.000 1.067 74 S HN 0.610 nan 8.310 nan 0.000 0.546 75 N N 0.911 119.651 118.700 0.067 0.000 2.120 75 N HA -0.094 4.646 4.740 0.001 0.000 0.188 75 N C 1.998 177.581 175.510 0.121 0.000 1.024 75 N CA 1.522 54.620 53.050 0.080 0.000 0.852 75 N CB -1.011 37.497 38.487 0.034 0.000 1.003 75 N HN 0.786 nan 8.380 nan 0.000 0.424 76 A N 1.535 124.412 122.820 0.095 0.000 1.851 76 A HA -0.224 4.096 4.320 0.001 0.000 0.216 76 A C 2.213 179.861 177.584 0.108 0.000 1.195 76 A CA 1.596 53.686 52.037 0.089 0.000 0.622 76 A CB -0.875 18.171 19.000 0.076 0.000 0.831 76 A HN 0.330 nan 8.150 nan 0.000 0.444 77 Q N -1.801 118.075 119.800 0.127 0.000 2.077 77 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 77 Q C 1.908 177.968 176.000 0.100 0.000 0.989 77 Q CA 1.884 57.766 55.803 0.132 0.000 0.853 77 Q CB -0.378 28.462 28.738 0.170 0.000 0.907 77 Q HN 0.717 nan 8.270 nan 0.000 0.418 78 F N 0.998 120.940 119.950 -0.014 0.000 2.126 78 F HA -0.257 4.270 4.527 0.001 0.000 0.299 78 F C 2.215 178.025 175.800 0.017 0.000 1.096 78 F CA 1.746 59.734 58.000 -0.021 0.000 1.255 78 F CB -0.369 38.604 39.000 -0.045 0.000 0.997 78 F HN -0.022 nan 8.300 nan 0.000 0.479 79 T N -0.610 114.059 114.554 0.192 0.000 2.699 79 T HA -0.226 4.124 4.350 0.001 0.000 0.268 79 T C 1.897 176.589 174.700 -0.012 0.000 1.036 79 T CA 2.095 64.255 62.100 0.100 0.000 1.147 79 T CB -0.670 68.254 68.868 0.093 0.000 0.862 79 T HN 0.318 nan 8.240 nan 0.000 0.446 80 T N 1.632 116.181 114.554 -0.008 0.000 2.684 80 T HA -0.098 4.252 4.350 0.001 0.000 0.267 80 T C 2.138 176.800 174.700 -0.063 0.000 1.036 80 T CA 1.126 63.197 62.100 -0.048 0.000 1.148 80 T CB -0.527 68.365 68.868 0.040 0.000 0.863 80 T HN 0.154 nan 8.240 nan 0.000 0.436 81 V N 1.793 121.700 119.914 -0.011 0.000 2.295 81 V HA -0.139 3.981 4.120 0.001 0.000 0.246 81 V C 2.506 178.621 176.094 0.035 0.000 1.049 81 V CA 1.165 63.480 62.300 0.024 0.000 1.024 81 V CB -0.563 31.148 31.823 -0.187 0.000 0.648 81 V HN 0.431 nan 8.190 nan 0.000 0.447 82 I N 1.215 121.694 120.570 -0.153 0.000 2.194 82 I HA -0.230 3.940 4.170 0.001 0.000 0.246 82 I C 2.597 178.698 176.117 -0.026 0.000 1.093 82 I CA 2.187 63.435 61.300 -0.086 0.000 1.355 82 I CB -1.838 36.124 38.000 -0.064 0.000 1.046 82 I HN 0.416 nan 8.210 nan 0.000 0.413 83 G N -0.478 108.273 108.800 -0.081 0.000 2.448 83 G HA2 -0.227 3.733 3.960 0.001 0.000 0.219 83 G HA3 -0.227 3.733 3.960 0.001 0.000 0.219 83 G C 1.506 176.331 174.900 -0.126 0.000 1.127 83 G CA 0.378 45.402 45.100 -0.127 0.000 0.766 83 G HN 0.429 nan 8.290 nan 0.000 0.552 84 H N -0.634 118.456 119.070 0.034 0.000 2.462 84 H HA 0.055 4.611 4.556 0.001 0.000 0.292 84 H C 2.399 177.847 175.328 0.201 0.000 1.049 84 H CA 1.021 57.099 56.048 0.050 0.000 1.334 84 H CB 0.062 29.768 29.762 -0.093 0.000 1.404 84 H HN 0.372 nan 8.280 nan 0.000 0.544 85 L N 1.007 122.434 121.223 0.340 0.000 2.095 85 L HA -0.026 4.314 4.340 0.001 0.000 0.204 85 L C 2.625 179.482 176.870 -0.022 0.000 1.080 85 L CA 1.358 56.225 54.840 0.044 0.000 0.759 85 L CB -0.348 41.505 42.059 -0.342 0.000 0.914 85 L HN -0.043 nan 8.230 nan 0.000 0.439 86 R N -0.523 119.969 120.500 -0.014 0.000 2.075 86 R HA -0.143 4.197 4.340 0.001 0.000 0.232 86 R C 2.396 178.689 176.300 -0.012 0.000 1.126 86 R CA 1.642 57.725 56.100 -0.028 0.000 0.963 86 R CB -0.363 29.917 30.300 -0.033 0.000 0.858 86 R HN 0.658 nan 8.270 nan 0.000 0.435 87 S N 0.315 116.017 115.700 0.003 0.000 2.355 87 S HA -0.070 4.400 4.470 0.001 0.000 0.222 87 S C 2.241 176.855 174.600 0.023 0.000 1.031 87 S CA 0.883 59.089 58.200 0.010 0.000 0.993 87 S CB -0.420 62.790 63.200 0.016 0.000 0.859 87 S HN 0.457 nan 8.310 nan 0.000 0.453 88 A N 2.258 125.109 122.820 0.050 0.000 1.892 88 A HA 0.008 4.328 4.320 0.001 0.000 0.218 88 A C 2.387 179.975 177.584 0.006 0.000 1.188 88 A CA 1.789 53.852 52.037 0.043 0.000 0.631 88 A CB -1.092 17.958 19.000 0.084 0.000 0.822 88 A HN 0.561 nan 8.150 nan 0.000 0.447 89 L N -0.797 120.416 121.223 -0.017 0.000 2.083 89 L HA -0.163 4.177 4.340 0.001 0.000 0.209 89 L C 2.815 179.672 176.870 -0.021 0.000 1.083 89 L CA 1.743 56.564 54.840 -0.031 0.000 0.752 89 L CB -0.763 41.266 42.059 -0.050 0.000 0.899 89 L HN 0.393 nan 8.230 nan 0.000 0.433 90 T N -0.631 113.914 114.554 -0.015 0.000 2.737 90 T HA -0.119 4.232 4.350 0.001 0.000 0.265 90 T C 1.787 176.481 174.700 -0.009 0.000 1.038 90 T CA 1.340 63.433 62.100 -0.013 0.000 1.144 90 T CB -0.624 68.238 68.868 -0.011 0.000 0.866 90 T HN 0.527 nan 8.240 nan 0.000 0.434 91 G N 0.700 109.498 108.800 -0.003 0.000 2.559 91 G HA2 0.099 4.060 3.960 0.001 0.000 0.216 91 G HA3 0.099 4.060 3.960 0.001 0.000 0.216 91 G C 1.500 176.398 174.900 -0.003 0.000 1.126 91 G CA 0.670 45.769 45.100 -0.001 0.000 0.778 91 G HN 0.584 nan 8.290 nan 0.000 0.543 92 A N -0.591 122.225 122.820 -0.007 0.000 2.169 92 A HA 0.475 4.795 4.320 0.001 0.000 0.212 92 A C 2.058 179.632 177.584 -0.016 0.000 1.153 92 A CA 1.337 53.367 52.037 -0.011 0.000 0.756 92 A CB -0.233 18.758 19.000 -0.015 0.000 0.813 92 A HN 1.452 nan 8.150 nan 0.000 0.471 93 G N -1.750 107.040 108.800 -0.016 0.000 2.176 93 G HA2 -0.196 3.765 3.960 0.001 0.000 0.232 93 G HA3 -0.196 3.765 3.960 0.001 0.000 0.232 93 G C 0.276 175.163 174.900 -0.021 0.000 0.986 93 G CA 0.001 45.091 45.100 -0.017 0.000 0.643 93 G HN 0.723 nan 8.290 nan 0.000 0.522 94 V N 1.683 121.583 119.914 -0.024 0.000 2.788 94 V HA 0.406 4.526 4.120 0.001 0.000 0.307 94 V C 1.383 177.463 176.094 -0.023 0.000 1.069 94 V CA 0.496 62.780 62.300 -0.028 0.000 1.173 94 V CB 1.037 32.841 31.823 -0.032 0.000 0.925 94 V HN 1.253 nan 8.190 nan 0.000 0.492 95 A N 4.319 127.125 122.820 -0.023 0.000 2.407 95 A HA 0.586 4.906 4.320 0.001 0.000 0.248 95 A C 1.493 179.065 177.584 -0.019 0.000 1.082 95 A CA 0.253 52.278 52.037 -0.019 0.000 0.785 95 A CB 0.341 19.330 19.000 -0.019 0.000 1.020 95 A HN 1.369 nan 8.150 nan 0.000 0.489 96 A N 2.474 125.284 122.820 -0.016 0.000 1.881 96 A HA -0.046 4.274 4.320 0.001 0.000 0.219 96 A C 2.488 180.063 177.584 -0.016 0.000 1.215 96 A CA 3.177 55.205 52.037 -0.016 0.000 0.648 96 A CB -1.389 17.603 19.000 -0.013 0.000 0.832 96 A HN 1.934 nan 8.150 nan 0.000 0.455 97 A N -0.891 121.921 122.820 -0.014 0.000 1.903 97 A HA -0.162 4.159 4.320 0.001 0.000 0.219 97 A C 2.187 179.761 177.584 -0.016 0.000 1.191 97 A CA 2.132 54.161 52.037 -0.013 0.000 0.638 97 A CB -0.744 18.249 19.000 -0.012 0.000 0.823 97 A HN 0.937 nan 8.150 nan 0.000 0.451 98 L N -0.091 121.121 121.223 -0.019 0.000 2.083 98 L HA -0.095 4.246 4.340 0.001 0.000 0.209 98 L C 2.381 179.235 176.870 -0.026 0.000 1.083 98 L CA 1.820 56.647 54.840 -0.022 0.000 0.752 98 L CB -0.586 41.458 42.059 -0.025 0.000 0.899 98 L HN 0.171 nan 8.230 nan 0.000 0.433 99 V N -0.034 119.863 119.914 -0.027 0.000 2.231 99 V HA -0.296 3.824 4.120 0.001 0.000 0.248 99 V C 2.662 178.737 176.094 -0.031 0.000 1.054 99 V CA 2.045 64.326 62.300 -0.032 0.000 1.015 99 V CB -0.786 31.020 31.823 -0.028 0.000 0.638 99 V HN 0.449 nan 8.190 nan 0.000 0.444 100 E N -0.037 120.149 120.200 -0.023 0.000 2.110 100 E HA -0.231 4.119 4.350 0.001 0.000 0.193 100 E C 2.260 178.850 176.600 -0.017 0.000 0.988 100 E CA 1.252 57.641 56.400 -0.018 0.000 0.804 100 E CB -0.382 29.310 29.700 -0.013 0.000 0.745 100 E HN 0.702 nan 8.360 nan 0.000 0.458 101 Q N -0.139 119.650 119.800 -0.018 0.000 2.119 101 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 101 Q C 2.027 178.015 176.000 -0.021 0.000 0.972 101 Q CA 1.449 57.242 55.803 -0.016 0.000 0.847 101 Q CB -0.084 28.646 28.738 -0.013 0.000 0.903 101 Q HN 0.228 nan 8.270 nan 0.000 0.433 102 T N 0.525 115.061 114.554 -0.030 0.000 2.851 102 T HA -0.059 4.292 4.350 0.001 0.000 0.262 102 T C 2.064 176.732 174.700 -0.054 0.000 1.043 102 T CA 0.800 62.874 62.100 -0.044 0.000 1.140 102 T CB -0.076 68.759 68.868 -0.056 0.000 0.872 102 T HN 0.018 nan 8.240 nan 0.000 0.446 103 V N 1.880 121.764 119.914 -0.050 0.000 2.407 103 V HA -0.172 3.949 4.120 0.001 0.000 0.248 103 V C 2.873 178.961 176.094 -0.010 0.000 1.055 103 V CA 1.661 63.934 62.300 -0.044 0.000 1.049 103 V CB -1.147 30.655 31.823 -0.034 0.000 0.662 103 V HN 0.516 nan 8.190 nan 0.000 0.455 104 A N -0.288 122.528 122.820 -0.006 0.000 1.908 104 A HA -0.181 4.139 4.320 0.001 0.000 0.218 104 A C 2.370 179.960 177.584 0.010 0.000 1.181 104 A CA 2.204 54.245 52.037 0.006 0.000 0.627 104 A CB -0.643 18.357 19.000 -0.001 0.000 0.818 104 A HN 0.363 nan 8.150 nan 0.000 0.445 105 V N -0.403 119.508 119.914 -0.005 0.000 2.453 105 V HA -0.175 3.945 4.120 0.001 0.000 0.247 105 V C 2.997 179.105 176.094 0.023 0.000 1.048 105 V CA 1.668 63.963 62.300 -0.007 0.000 1.049 105 V CB -1.072 30.728 31.823 -0.038 0.000 0.672 105 V HN 0.616 nan 8.190 nan 0.000 0.457 106 A N -0.482 122.348 122.820 0.018 0.000 1.933 106 A HA -0.192 4.129 4.320 0.001 0.000 0.218 106 A C 2.167 179.852 177.584 0.168 0.000 1.175 106 A CA 1.464 53.536 52.037 0.059 0.000 0.628 106 A CB -0.381 18.594 19.000 -0.042 0.000 0.814 106 A HN 0.509 nan 8.150 nan 0.000 0.444 107 E N -0.156 120.132 120.200 0.146 0.000 2.265 107 E HA -0.151 4.199 4.350 0.001 0.000 0.196 107 E C 2.194 178.842 176.600 0.080 0.000 0.996 107 E CA 1.572 58.084 56.400 0.186 0.000 0.832 107 E CB -0.597 29.172 29.700 0.115 0.000 0.756 107 E HN 0.862 nan 8.360 nan 0.000 0.491 108 T N -0.955 113.637 114.554 0.063 0.000 2.881 108 T HA -0.116 4.234 4.350 0.001 0.000 0.270 108 T C 1.931 176.637 174.700 0.009 0.000 1.068 108 T CA 1.275 63.391 62.100 0.026 0.000 1.131 108 T CB -0.445 68.445 68.868 0.037 0.000 0.871 108 T HN 0.124 nan 8.240 nan 0.000 0.479 109 V N -0.334 119.611 119.914 0.053 0.000 3.623 109 V HA 0.357 4.477 4.120 0.001 0.000 0.271 109 V C 2.333 178.284 176.094 -0.238 0.000 1.248 109 V CA 0.560 62.858 62.300 -0.003 0.000 1.156 109 V CB -0.997 30.877 31.823 0.086 0.000 0.870 109 V HN 0.472 nan 8.190 nan 0.000 0.453 110 R N 1.001 121.225 120.500 -0.460 0.000 2.091 110 R HA -0.079 4.261 4.340 0.001 0.000 0.238 110 R C 2.175 178.093 176.300 -0.636 0.000 1.136 110 R CA 2.029 57.442 56.100 -1.145 0.000 0.959 110 R CB -0.909 28.878 30.300 -0.856 0.000 0.856 110 R HN 0.592 nan 8.270 nan 0.000 0.437 111 G N 0.014 108.614 108.800 -0.333 0.000 2.470 111 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 111 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 111 G C 0.793 175.595 174.900 -0.163 0.000 1.121 111 G CA 0.888 45.866 45.100 -0.205 0.000 0.766 111 G HN 0.397 nan 8.290 nan 0.000 0.553 112 D N -0.462 119.836 120.400 -0.169 0.000 2.367 112 D HA 0.086 4.727 4.640 0.001 0.000 0.207 112 D C 2.235 178.459 176.300 -0.126 0.000 1.034 112 D CA 0.170 54.111 54.000 -0.098 0.000 0.861 112 D CB 0.884 41.657 40.800 -0.045 0.000 0.943 112 D HN 0.270 nan 8.370 nan 0.000 0.515 113 V N 0.489 120.248 119.914 -0.259 0.000 2.922 113 V HA 0.027 4.147 4.120 0.001 0.000 0.242 113 V C 1.012 177.008 176.094 -0.164 0.000 1.094 113 V CA 0.297 62.419 62.300 -0.298 0.000 1.106 113 V CB 1.002 32.637 31.823 -0.314 0.000 0.799 113 V HN -0.111 nan 8.190 nan 0.000 0.474 114 V N 2.229 122.010 119.914 -0.221 0.000 2.572 114 V HA 0.243 4.364 4.120 0.001 0.000 0.291 114 V C 1.045 177.092 176.094 -0.077 0.000 1.039 114 V CA 1.291 63.509 62.300 -0.137 0.000 1.055 114 V CB 0.876 32.584 31.823 -0.191 0.000 0.969 114 V HN 0.675 nan 8.190 nan 0.000 0.482 115 T N 1.473 116.010 114.554 -0.028 0.000 3.475 115 T HA 0.502 4.853 4.350 0.001 0.000 0.310 115 T C -0.415 174.293 174.700 0.012 0.000 0.963 115 T CA 0.010 62.106 62.100 -0.006 0.000 0.985 115 T CB 0.399 69.275 68.868 0.013 0.000 1.198 115 T HN 0.538 nan 8.240 nan 0.000 0.508 116 V N 0.000 119.923 119.914 0.015 0.000 2.409 116 V HA 0.000 4.120 4.120 0.001 0.000 0.244 116 V CA 0.000 62.317 62.300 0.028 0.000 1.235 116 V CB 0.000 31.852 31.823 0.049 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556