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 2otw_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLVLTQSSS ASFSLGASAK LTcTLSSQHS TYTIEWYQQQ PLKPPKYVME DATA SEQUENCE LKKDGSHSTG DGIPDRFSGS SSGADRYLSI SNIQPEDEAI YIcGVGDTIK DATA SEQUENCE EQFVYVFGGG TKVTV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.353 176.300 0.089 0.000 1.140 0 M CA 0.000 55.313 55.300 0.022 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 Q N 1.365 121.202 119.800 0.061 0.000 2.354 1 Q HA 0.505 4.872 4.340 0.044 0.000 0.244 1 Q C -0.912 175.094 176.000 0.009 0.000 0.969 1 Q CA -0.451 55.372 55.803 0.035 0.000 0.885 1 Q CB 1.764 30.502 28.738 -0.001 0.000 1.241 1 Q HN 0.648 nan 8.270 nan 0.000 0.461 2 L N 3.966 125.080 121.223 -0.181 0.000 2.325 2 L HA 0.290 4.656 4.340 0.044 0.000 0.284 2 L C -0.696 176.015 176.870 -0.264 0.000 1.089 2 L CA -0.398 54.137 54.840 -0.508 0.000 0.836 2 L CB 0.254 41.919 42.059 -0.657 0.000 1.184 2 L HN 0.459 nan 8.230 nan 0.000 0.444 3 V N 4.229 124.027 119.914 -0.193 0.000 3.040 3 V HA 0.619 4.765 4.120 0.044 0.000 0.312 3 V C -1.058 174.963 176.094 -0.121 0.000 1.115 3 V CA -0.849 61.379 62.300 -0.120 0.000 0.998 3 V CB 2.359 34.147 31.823 -0.057 0.000 1.042 3 V HN 0.613 nan 8.190 nan 0.000 0.433 4 L N 2.693 123.861 121.223 -0.092 0.000 2.362 4 L HA 0.712 5.078 4.340 0.044 0.000 0.275 4 L C -0.345 176.503 176.870 -0.036 0.000 0.998 4 L CA -0.379 54.408 54.840 -0.089 0.000 0.820 4 L CB 2.439 44.429 42.059 -0.115 0.000 1.270 4 L HN 0.801 nan 8.230 nan 0.000 0.415 5 T N 2.048 116.585 114.554 -0.028 0.000 2.786 5 T HA 0.415 4.791 4.350 0.044 0.000 0.283 5 T C -0.488 174.230 174.700 0.031 0.000 0.992 5 T CA -0.630 61.475 62.100 0.009 0.000 0.954 5 T CB 1.632 70.506 68.868 0.009 0.000 0.934 5 T HN 0.460 nan 8.240 nan 0.000 0.440 6 Q N 1.680 121.522 119.800 0.069 0.000 2.274 6 Q HA 0.536 4.902 4.340 0.044 0.000 0.260 6 Q C 0.309 176.391 176.000 0.136 0.000 0.974 6 Q CA -0.880 54.997 55.803 0.124 0.000 0.876 6 Q CB 1.626 30.465 28.738 0.169 0.000 1.297 6 Q HN 0.850 nan 8.270 nan 0.000 0.446 7 S N 0.974 116.775 115.700 0.168 0.000 2.563 7 S HA 0.061 4.557 4.470 0.044 0.000 0.269 7 S C 0.405 175.090 174.600 0.141 0.000 1.364 7 S CA -0.602 57.689 58.200 0.152 0.000 1.010 7 S CB 0.685 63.991 63.200 0.178 0.000 0.877 7 S HN 0.507 nan 8.310 nan 0.000 0.549 8 S N 1.142 116.911 115.700 0.116 0.000 2.576 8 S HA 0.255 4.751 4.470 0.044 0.000 0.272 8 S C 0.444 175.117 174.600 0.122 0.000 1.352 8 S CA -0.525 57.736 58.200 0.103 0.000 1.021 8 S CB 0.155 63.400 63.200 0.076 0.000 0.887 8 S HN 0.750 nan 8.310 nan 0.000 0.542 9 S N 1.597 117.364 115.700 0.112 0.000 2.565 9 S HA 0.623 5.119 4.470 0.044 0.000 0.276 9 S C 0.040 174.709 174.600 0.115 0.000 1.326 9 S CA -0.534 57.743 58.200 0.128 0.000 1.045 9 S CB 1.007 64.272 63.200 0.109 0.000 0.918 9 S HN 0.863 nan 8.310 nan 0.000 0.505 10 A N 2.092 125.004 122.820 0.152 0.000 2.609 10 A HA 0.778 5.124 4.320 0.044 0.000 0.291 10 A C -0.606 177.071 177.584 0.155 0.000 1.096 10 A CA -0.747 51.354 52.037 0.106 0.000 0.684 10 A CB 1.286 20.323 19.000 0.062 0.000 1.282 10 A HN 0.604 nan 8.150 nan 0.000 0.412 11 S N -0.396 115.318 115.700 0.024 0.000 2.593 11 S HA 0.865 5.361 4.470 0.044 0.000 0.297 11 S C -1.215 173.334 174.600 -0.087 0.000 1.112 11 S CA -0.067 58.172 58.200 0.066 0.000 1.043 11 S CB 0.562 63.770 63.200 0.014 0.000 1.054 11 S HN 0.425 nan 8.310 nan 0.000 0.516 12 F N 0.456 120.404 119.950 -0.002 0.000 2.620 12 F HA 0.507 4.977 4.527 -0.094 0.000 0.320 12 F C 0.332 176.122 175.800 -0.016 0.000 1.069 12 F CA -0.678 57.311 58.000 -0.018 0.000 0.953 12 F CB 1.918 40.897 39.000 -0.035 0.000 1.322 12 F HN 0.358 nan 8.300 nan 0.000 0.479 13 S N 1.988 117.778 115.700 0.151 0.000 2.451 13 S HA 0.480 4.976 4.470 0.044 0.000 0.301 13 S C -0.710 173.940 174.600 0.084 0.000 1.116 13 S CA -0.622 57.626 58.200 0.079 0.000 1.093 13 S CB 1.417 64.632 63.200 0.026 0.000 1.017 13 S HN 0.571 nan 8.310 nan 0.000 0.482 14 L N 3.426 124.681 121.223 0.053 0.000 2.586 14 L HA 0.192 4.558 4.340 0.044 0.000 0.307 14 L C 1.446 178.327 176.870 0.017 0.000 1.274 14 L CA 2.241 57.098 54.840 0.029 0.000 0.857 14 L CB -0.344 41.726 42.059 0.018 0.000 1.099 14 L HN 0.996 nan 8.230 nan 0.000 0.525 15 G N 1.907 110.704 108.800 -0.005 0.000 2.451 15 G HA2 -0.343 3.644 3.960 0.044 0.000 0.253 15 G HA3 -0.343 3.644 3.960 0.044 0.000 0.253 15 G C 0.698 175.591 174.900 -0.012 0.000 1.033 15 G CA 0.711 45.802 45.100 -0.015 0.000 0.633 15 G HN 1.416 nan 8.290 nan 0.000 0.537 16 A N -0.271 122.563 122.820 0.023 0.000 2.307 16 A HA 0.650 4.996 4.320 0.044 0.000 0.271 16 A C 0.790 178.385 177.584 0.019 0.000 1.188 16 A CA 1.331 53.401 52.037 0.055 0.000 0.810 16 A CB 0.221 19.309 19.000 0.146 0.000 1.123 16 A HN 1.205 nan 8.150 nan 0.000 0.509 17 S N -1.117 114.615 115.700 0.054 0.000 2.500 17 S HA 0.666 5.162 4.470 0.044 0.000 0.301 17 S C -0.328 174.266 174.600 -0.011 0.000 1.092 17 S CA 0.067 58.237 58.200 -0.050 0.000 1.030 17 S CB 1.641 64.806 63.200 -0.058 0.000 1.031 17 S HN 1.262 nan 8.310 nan 0.000 0.483 18 A N 2.602 125.209 122.820 -0.354 0.000 2.355 18 A HA 0.818 5.164 4.320 0.044 0.000 0.324 18 A C -0.580 176.798 177.584 -0.344 0.000 1.117 18 A CA -0.766 50.909 52.037 -0.603 0.000 0.785 18 A CB 1.129 19.198 19.000 -1.551 0.000 1.254 18 A HN 0.690 nan 8.150 nan 0.000 0.453 19 K N 2.202 122.513 120.400 -0.148 0.000 2.545 19 K HA 0.562 4.909 4.320 0.044 0.000 0.252 19 K C -1.956 174.625 176.600 -0.033 0.000 0.948 19 K CA -0.535 55.685 56.287 -0.112 0.000 0.827 19 K CB 0.856 33.314 32.500 -0.070 0.000 1.128 19 K HN 0.489 nan 8.250 nan 0.000 0.429 20 L N 2.922 124.082 121.223 -0.105 0.000 2.317 20 L HA 0.473 4.839 4.340 0.044 0.000 0.281 20 L C -0.163 176.846 176.870 0.230 0.000 1.024 20 L CA -0.221 54.611 54.840 -0.014 0.000 0.810 20 L CB 1.894 43.785 42.059 -0.279 0.000 1.240 20 L HN 0.619 nan 8.230 nan 0.000 0.427 21 T N 1.092 115.848 114.554 0.336 0.000 2.855 21 T HA 0.484 4.860 4.350 0.044 0.000 0.281 21 T C -0.905 173.983 174.700 0.314 0.000 1.007 21 T CA -0.411 61.900 62.100 0.351 0.000 1.009 21 T CB 1.410 70.454 68.868 0.294 0.000 0.983 21 T HN 0.653 nan 8.240 nan 0.000 0.455 22 c N 3.534 122.230 118.600 0.160 0.000 2.432 22 c HA 0.649 5.245 4.570 0.044 0.000 0.334 22 c C -0.184 173.844 174.090 -0.104 0.000 1.155 22 c CA -0.346 55.971 56.329 -0.020 0.000 1.335 22 c CB -0.365 41.957 42.510 -0.313 0.000 1.964 22 c HN 0.938 nan 8.230 nan 0.000 0.444 23 T N 7.191 121.702 114.554 -0.071 0.000 2.749 23 T HA 0.455 4.831 4.350 0.044 0.000 0.287 23 T C -0.054 174.593 174.700 -0.088 0.000 0.970 23 T CA -0.163 61.890 62.100 -0.078 0.000 0.980 23 T CB 0.864 69.711 68.868 -0.035 0.000 0.924 23 T HN 0.612 nan 8.240 nan 0.000 0.456 24 L N 2.761 123.924 121.223 -0.100 0.000 2.436 24 L HA 0.338 4.704 4.340 0.044 0.000 0.265 24 L C 1.080 177.909 176.870 -0.069 0.000 1.168 24 L CA -0.632 54.144 54.840 -0.106 0.000 0.815 24 L CB 0.694 42.687 42.059 -0.110 0.000 1.109 24 L HN 0.721 nan 8.230 nan 0.000 0.462 25 S N -0.215 115.456 115.700 -0.047 0.000 2.549 25 S HA 0.015 4.511 4.470 0.044 0.000 0.283 25 S C 1.253 175.838 174.600 -0.025 0.000 1.320 25 S CA -0.260 57.941 58.200 0.002 0.000 1.058 25 S CB 1.174 64.423 63.200 0.082 0.000 0.882 25 S HN 0.776 nan 8.310 nan 0.000 0.498 26 S N 1.929 117.597 115.700 -0.053 0.000 2.381 26 S HA -0.384 4.112 4.470 0.044 0.000 0.230 26 S C 1.715 176.221 174.600 -0.157 0.000 1.052 26 S CA 1.644 59.795 58.200 -0.082 0.000 1.068 26 S CB -0.990 62.172 63.200 -0.064 0.000 0.918 26 S HN 0.874 nan 8.310 nan 0.000 0.448 27 Q N 0.882 120.527 119.800 -0.259 0.000 2.439 27 Q HA -0.154 4.212 4.340 0.044 0.000 0.211 27 Q C 0.299 175.853 176.000 -0.743 0.000 0.978 27 Q CA 1.330 56.843 55.803 -0.483 0.000 0.897 27 Q CB -0.098 28.276 28.738 -0.607 0.000 0.956 27 Q HN 0.939 nan 8.270 nan 0.000 0.483 28 H N -1.923 116.966 119.070 -0.302 0.000 2.649 28 H HA 0.150 4.732 4.556 0.043 0.000 0.258 28 H C 1.286 176.419 175.328 -0.325 0.000 1.165 28 H CA 0.429 56.128 56.048 -0.582 0.000 1.006 28 H CB 0.748 29.854 29.762 -1.093 0.000 1.743 28 H HN 0.222 nan 8.280 nan 0.000 0.609 29 S N -0.245 115.405 115.700 -0.083 0.000 2.537 29 S HA -0.182 4.314 4.470 0.044 0.000 0.240 29 S C 1.848 176.476 174.600 0.047 0.000 0.981 29 S CA 1.361 59.548 58.200 -0.022 0.000 0.948 29 S CB -0.520 62.663 63.200 -0.028 0.000 0.759 29 S HN 0.577 nan 8.310 nan 0.000 0.531 30 T N -3.132 111.499 114.554 0.128 0.000 3.044 30 T HA 0.246 4.622 4.350 0.044 0.000 0.250 30 T C 0.288 175.119 174.700 0.219 0.000 1.081 30 T CA -0.540 61.651 62.100 0.152 0.000 1.040 30 T CB -0.543 68.406 68.868 0.135 0.000 0.962 30 T HN 0.266 nan 8.240 nan 0.000 0.506 31 Y N 2.979 123.267 120.300 -0.019 0.000 2.683 31 Y HA 0.314 4.889 4.550 0.043 0.000 0.340 31 Y C 1.183 177.045 175.900 -0.064 0.000 1.245 31 Y CA -0.645 57.427 58.100 -0.046 0.000 1.485 31 Y CB 0.011 38.432 38.460 -0.066 0.000 1.328 31 Y HN 0.043 nan 8.280 nan 0.000 0.603 32 T N 5.228 119.785 114.554 0.006 0.000 2.845 32 T HA 0.581 4.957 4.350 0.044 0.000 0.288 32 T C -0.026 174.647 174.700 -0.045 0.000 0.980 32 T CA -0.487 61.602 62.100 -0.019 0.000 1.071 32 T CB 0.154 68.996 68.868 -0.043 0.000 0.941 32 T HN 0.503 nan 8.240 nan 0.000 0.487 33 I N -0.265 120.265 120.570 -0.067 0.000 3.264 33 I HA 0.934 5.130 4.170 0.044 0.000 0.309 33 I C -0.825 175.215 176.117 -0.129 0.000 1.099 33 I CA -1.328 59.883 61.300 -0.149 0.000 0.989 33 I CB 1.937 39.776 38.000 -0.268 0.000 1.250 33 I HN 0.296 nan 8.210 nan 0.000 0.478 34 E N 0.720 120.810 120.200 -0.183 0.000 2.288 34 E HA 0.499 4.875 4.350 0.044 0.000 0.268 34 E C -2.090 174.284 176.600 -0.377 0.000 0.885 34 E CA -0.131 56.161 56.400 -0.180 0.000 0.767 34 E CB 1.783 31.405 29.700 -0.129 0.000 1.220 34 E HN 0.540 nan 8.360 nan 0.000 0.427 35 W N 1.819 122.943 121.300 -0.294 0.000 2.520 35 W HA 0.517 5.216 4.660 0.066 0.000 0.323 35 W C -0.804 175.490 176.519 -0.375 0.000 1.062 35 W CA -0.379 56.854 57.345 -0.186 0.000 1.215 35 W CB 1.016 30.422 29.460 -0.091 0.000 1.340 35 W HN 0.460 nan 8.180 nan 0.000 0.516 36 Y N 1.371 121.945 120.300 0.458 0.000 2.499 36 Y HA 0.334 4.911 4.550 0.045 0.000 0.347 36 Y C -0.160 175.842 175.900 0.170 0.000 0.987 36 Y CA -1.297 56.968 58.100 0.275 0.000 1.044 36 Y CB 2.172 40.787 38.460 0.259 0.000 1.245 36 Y HN 0.265 nan 8.280 nan 0.000 0.461 37 Q N 3.205 123.089 119.800 0.140 0.000 2.325 37 Q HA 0.358 4.724 4.340 0.044 0.000 0.270 37 Q C -1.604 174.312 176.000 -0.139 0.000 1.020 37 Q CA -0.837 54.845 55.803 -0.201 0.000 0.785 37 Q CB 1.905 30.487 28.738 -0.260 0.000 1.259 37 Q HN 0.823 nan 8.270 nan 0.000 0.452 38 Q N 3.831 123.512 119.800 -0.198 0.000 2.309 38 Q HA 0.295 4.661 4.340 0.044 0.000 0.270 38 Q C -1.248 174.677 176.000 -0.126 0.000 1.023 38 Q CA -0.367 55.367 55.803 -0.115 0.000 0.758 38 Q CB 1.638 30.330 28.738 -0.077 0.000 1.247 38 Q HN 0.676 nan 8.270 nan 0.000 0.455 39 Q N 3.166 122.913 119.800 -0.089 0.000 2.256 39 Q HA 0.405 4.771 4.340 0.044 0.000 0.232 39 Q C -2.269 173.708 176.000 -0.039 0.000 0.965 39 Q CA -2.037 53.730 55.803 -0.060 0.000 0.908 39 Q CB 0.602 29.317 28.738 -0.038 0.000 1.209 39 Q HN 0.496 nan 8.270 nan 0.000 0.489 40 P HA -0.078 nan 4.420 nan 0.000 0.261 40 P C -0.506 176.783 177.300 -0.018 0.000 1.183 40 P CA 0.753 63.843 63.100 -0.017 0.000 0.761 40 P CB 0.214 31.910 31.700 -0.007 0.000 0.785 41 L N 0.146 121.357 121.223 -0.021 0.000 3.843 41 L HA -0.293 4.074 4.340 0.044 0.000 0.411 41 L C 0.375 177.232 176.870 -0.022 0.000 1.205 41 L CA 1.016 55.844 54.840 -0.020 0.000 0.945 41 L CB -1.425 40.626 42.059 -0.014 0.000 1.929 41 L HN 0.535 nan 8.230 nan 0.000 0.934 42 K N -0.385 119.999 120.400 -0.027 0.000 2.328 42 K HA 0.620 4.966 4.320 0.044 0.000 0.246 42 K C -2.321 174.259 176.600 -0.033 0.000 0.955 42 K CA -1.831 54.440 56.287 -0.026 0.000 0.817 42 K CB 2.028 34.514 32.500 -0.023 0.000 1.208 42 K HN -0.281 nan 8.250 nan 0.000 0.432 43 P HA 0.163 nan 4.420 nan 0.000 0.272 43 P C -2.539 174.742 177.300 -0.033 0.000 1.230 43 P CA -1.085 61.993 63.100 -0.037 0.000 0.788 43 P CB -0.024 31.660 31.700 -0.026 0.000 0.949 44 P HA 0.161 nan 4.420 nan 0.000 0.271 44 P C -0.645 176.689 177.300 0.058 0.000 1.233 44 P CA 0.081 63.170 63.100 -0.018 0.000 0.789 44 P CB 0.466 32.113 31.700 -0.089 0.000 0.951 45 K N 1.654 122.133 120.400 0.131 0.000 2.427 45 K HA 0.268 4.615 4.320 0.044 0.000 0.252 45 K C -1.318 175.472 176.600 0.318 0.000 0.931 45 K CA -0.840 55.550 56.287 0.171 0.000 0.793 45 K CB 0.867 33.402 32.500 0.058 0.000 1.211 45 K HN 0.302 nan 8.250 nan 0.000 0.426 46 Y N 4.359 124.793 120.300 0.223 0.000 2.569 46 Y HA 0.071 4.650 4.550 0.048 0.000 0.332 46 Y C 0.160 176.062 175.900 0.004 0.000 1.120 46 Y CA 0.300 58.496 58.100 0.160 0.000 1.416 46 Y CB 0.670 39.220 38.460 0.149 0.000 1.210 46 Y HN 0.406 nan 8.280 nan 0.000 0.528 47 V N 6.395 125.963 119.914 -0.576 0.000 2.627 47 V HA 0.102 4.248 4.120 0.044 0.000 0.239 47 V C 0.322 175.933 176.094 -0.804 0.000 1.077 47 V CA 1.323 63.267 62.300 -0.593 0.000 1.103 47 V CB -0.214 31.410 31.823 -0.332 0.000 0.802 47 V HN 0.853 nan 8.190 nan 0.000 0.482 48 M N -1.094 118.065 119.600 -0.736 0.000 2.895 48 M HA 0.535 5.041 4.480 0.044 0.000 0.271 48 M C -1.404 174.903 176.300 0.012 0.000 1.174 48 M CA -0.617 54.446 55.300 -0.395 0.000 0.816 48 M CB 2.391 34.920 32.600 -0.119 0.000 1.647 48 M HN 0.008 nan 8.290 nan 0.000 0.506 49 E N 1.783 122.092 120.200 0.181 0.000 2.145 49 E HA 0.602 4.979 4.350 0.044 0.000 0.270 49 E C -2.221 174.486 176.600 0.179 0.000 0.906 49 E CA -0.827 55.694 56.400 0.202 0.000 0.761 49 E CB 1.889 31.721 29.700 0.221 0.000 1.116 49 E HN 0.700 nan 8.360 nan 0.000 0.408 50 L N 5.049 126.355 121.223 0.138 0.000 2.343 50 L HA 0.427 4.794 4.340 0.044 0.000 0.278 50 L C -0.810 176.117 176.870 0.094 0.000 0.996 50 L CA -0.382 54.554 54.840 0.161 0.000 0.831 50 L CB 1.116 43.295 42.059 0.201 0.000 1.232 50 L HN 0.504 nan 8.230 nan 0.000 0.413 51 K N 3.225 123.685 120.400 0.099 0.000 2.179 51 K HA 0.275 4.621 4.320 0.044 0.000 0.238 51 K C 0.862 177.500 176.600 0.063 0.000 1.033 51 K CA -0.330 55.993 56.287 0.061 0.000 0.926 51 K CB 0.952 33.481 32.500 0.048 0.000 1.151 51 K HN 0.606 nan 8.250 nan 0.000 0.492 52 K N 0.470 120.899 120.400 0.048 0.000 2.097 52 K HA -0.173 4.174 4.320 0.044 0.000 0.206 52 K C 0.871 177.504 176.600 0.056 0.000 1.049 52 K CA 2.071 58.388 56.287 0.049 0.000 0.933 52 K CB -0.159 32.368 32.500 0.045 0.000 0.717 52 K HN 0.602 nan 8.250 nan 0.000 0.442 53 D N -0.207 120.225 120.400 0.053 0.000 2.336 53 D HA 0.053 4.719 4.640 0.044 0.000 0.229 53 D C 1.193 177.538 176.300 0.075 0.000 1.061 53 D CA 0.664 54.697 54.000 0.054 0.000 0.875 53 D CB 0.257 41.079 40.800 0.037 0.000 0.904 53 D HN 0.502 nan 8.370 nan 0.000 0.525 54 G N 0.241 109.101 108.800 0.101 0.000 2.205 54 G HA2 -0.320 3.667 3.960 0.044 0.000 0.261 54 G HA3 -0.320 3.667 3.960 0.044 0.000 0.261 54 G C 0.467 175.478 174.900 0.185 0.000 0.980 54 G CA 0.537 45.729 45.100 0.153 0.000 0.632 54 G HN 0.897 nan 8.290 nan 0.000 0.533 55 S N 0.535 116.293 115.700 0.098 0.000 2.572 55 S HA 0.591 5.088 4.470 0.044 0.000 0.279 55 S C -0.006 174.648 174.600 0.090 0.000 1.341 55 S CA 0.704 58.914 58.200 0.016 0.000 1.043 55 S CB 0.947 64.138 63.200 -0.016 0.000 0.887 55 S HN 1.875 nan 8.310 nan 0.000 0.516 56 H N -1.493 117.609 119.070 0.053 0.000 3.017 56 H HA 0.748 5.332 4.556 0.047 0.000 0.346 56 H C -1.310 174.048 175.328 0.051 0.000 1.286 56 H CA -0.655 55.429 56.048 0.061 0.000 1.120 56 H CB 1.011 30.819 29.762 0.076 0.000 1.860 56 H HN 0.767 nan 8.280 nan 0.000 0.542 57 S N 0.328 116.160 115.700 0.219 0.000 2.614 57 S HA 0.505 5.002 4.470 0.044 0.000 0.288 57 S C -0.340 174.352 174.600 0.152 0.000 1.137 57 S CA -0.332 57.961 58.200 0.154 0.000 0.992 57 S CB 1.147 64.415 63.200 0.113 0.000 1.026 57 S HN 1.136 nan 8.310 nan 0.000 0.486 58 T N 1.005 115.622 114.554 0.105 0.000 2.874 58 T HA 0.730 5.106 4.350 0.044 0.000 0.281 58 T C 0.864 175.534 174.700 -0.051 0.000 0.994 58 T CA -0.233 61.840 62.100 -0.046 0.000 1.015 58 T CB 0.729 69.577 68.868 -0.033 0.000 1.028 58 T HN 0.986 nan 8.240 nan 0.000 0.523 59 G N 0.337 108.996 108.800 -0.236 0.000 2.543 59 G HA2 0.450 4.436 3.960 0.044 0.000 0.290 59 G HA3 0.450 4.436 3.960 0.044 0.000 0.290 59 G C -0.633 174.273 174.900 0.011 0.000 1.310 59 G CA -0.749 44.349 45.100 -0.002 0.000 1.025 59 G HN 0.775 nan 8.290 nan 0.000 0.502 60 D N -0.931 119.512 120.400 0.072 0.000 2.362 60 D HA 0.409 5.075 4.640 0.044 0.000 0.242 60 D C 1.306 177.612 176.300 0.010 0.000 1.132 60 D CA 1.209 55.234 54.000 0.042 0.000 0.907 60 D CB 1.065 41.900 40.800 0.058 0.000 1.195 60 D HN 0.843 nan 8.370 nan 0.000 0.429 61 G N 0.970 109.774 108.800 0.006 0.000 2.155 61 G HA2 -0.223 3.763 3.960 0.044 0.000 0.257 61 G HA3 -0.223 3.763 3.960 0.044 0.000 0.257 61 G C 0.104 174.984 174.900 -0.033 0.000 0.983 61 G CA -0.268 44.830 45.100 -0.004 0.000 0.676 61 G HN 0.399 nan 8.290 nan 0.000 0.528 62 I N 1.361 121.899 120.570 -0.054 0.000 2.307 62 I HA 0.304 4.500 4.170 0.044 0.000 0.289 62 I C -1.689 174.444 176.117 0.027 0.000 1.021 62 I CA -2.966 58.272 61.300 -0.103 0.000 1.224 62 I CB 0.694 38.562 38.000 -0.221 0.000 1.376 62 I HN -0.146 nan 8.210 nan 0.000 0.470 63 P HA -0.001 nan 4.420 nan 0.000 0.266 63 P C 0.515 177.930 177.300 0.192 0.000 1.193 63 P CA 0.017 63.222 63.100 0.176 0.000 0.770 63 P CB 0.558 32.400 31.700 0.237 0.000 0.836 64 D N 2.384 122.846 120.400 0.104 0.000 2.378 64 D HA -0.167 4.499 4.640 0.044 0.000 0.222 64 D C 0.998 177.329 176.300 0.051 0.000 0.980 64 D CA 0.693 54.742 54.000 0.082 0.000 0.907 64 D CB -0.474 40.356 40.800 0.049 0.000 0.899 64 D HN 0.477 nan 8.370 nan 0.000 0.527 65 R N -0.471 120.037 120.500 0.013 0.000 2.340 65 R HA 0.148 4.514 4.340 0.044 0.000 0.215 65 R C -0.608 175.509 176.300 -0.305 0.000 1.017 65 R CA -0.192 55.828 56.100 -0.133 0.000 1.111 65 R CB -0.745 29.445 30.300 -0.182 0.000 1.049 65 R HN 0.022 nan 8.270 nan 0.000 0.490 66 F N 1.340 121.226 119.950 -0.107 0.000 2.449 66 F HA 0.355 4.925 4.527 0.072 0.000 0.342 66 F C 0.111 175.807 175.800 -0.173 0.000 1.127 66 F CA -0.355 57.542 58.000 -0.171 0.000 0.975 66 F CB 2.018 40.921 39.000 -0.161 0.000 1.146 66 F HN 0.122 nan 8.300 nan 0.000 0.444 67 S N 1.541 117.179 115.700 -0.104 0.000 2.638 67 S HA 0.987 5.484 4.470 0.044 0.000 0.274 67 S C -0.703 173.663 174.600 -0.390 0.000 1.157 67 S CA -0.881 57.185 58.200 -0.223 0.000 0.826 67 S CB 1.870 65.052 63.200 -0.029 0.000 1.139 67 S HN 0.887 nan 8.310 nan 0.000 0.474 68 G N -0.122 108.309 108.800 -0.615 0.000 2.660 68 G HA2 0.768 4.754 3.960 0.044 0.000 0.294 68 G HA3 0.768 4.754 3.960 0.044 0.000 0.294 68 G C -0.990 173.967 174.900 0.096 0.000 1.369 68 G CA -0.388 44.564 45.100 -0.246 0.000 0.912 68 G HN 1.627 nan 8.290 nan 0.000 0.479 69 S N -0.967 114.858 115.700 0.208 0.000 2.615 69 S HA 0.871 5.367 4.470 0.044 0.000 0.269 69 S C -0.713 174.086 174.600 0.333 0.000 1.161 69 S CA -0.725 57.635 58.200 0.266 0.000 0.817 69 S CB 1.757 65.088 63.200 0.219 0.000 1.131 69 S HN 0.891 nan 8.310 nan 0.000 0.467 70 S N 0.373 116.235 115.700 0.270 0.000 2.671 70 S HA 0.877 5.373 4.470 0.044 0.000 0.299 70 S C -0.976 173.781 174.600 0.262 0.000 1.116 70 S CA -0.777 57.535 58.200 0.188 0.000 0.912 70 S CB 1.718 64.977 63.200 0.098 0.000 1.130 70 S HN 0.998 nan 8.310 nan 0.000 0.501 71 S N 0.519 116.328 115.700 0.180 0.000 2.397 71 S HA 0.528 5.024 4.470 0.044 0.000 0.190 71 S C 0.330 174.983 174.600 0.088 0.000 1.100 71 S CA 0.265 58.587 58.200 0.203 0.000 1.150 71 S CB -0.494 62.953 63.200 0.411 0.000 1.302 71 S HN 1.573 nan 8.310 nan 0.000 0.417 72 G N 3.783 112.618 108.800 0.059 0.000 2.565 72 G HA2 -0.272 3.715 3.960 0.044 0.000 0.295 72 G HA3 -0.272 3.715 3.960 0.044 0.000 0.295 72 G C 1.141 176.041 174.900 0.001 0.000 1.165 72 G CA 0.369 45.486 45.100 0.029 0.000 0.977 72 G HN 1.753 nan 8.290 nan 0.000 0.546 73 A N -0.015 122.795 122.820 -0.017 0.000 2.123 73 A HA 0.384 4.731 4.320 0.044 0.000 0.214 73 A C 0.932 178.462 177.584 -0.090 0.000 1.152 73 A CA 1.682 53.693 52.037 -0.043 0.000 0.728 73 A CB -0.201 18.774 19.000 -0.040 0.000 0.814 73 A HN 0.608 nan 8.150 nan 0.000 0.464 74 D N 0.619 120.943 120.400 -0.126 0.000 2.341 74 D HA 0.388 5.054 4.640 0.044 0.000 0.245 74 D C 0.188 176.234 176.300 -0.423 0.000 1.106 74 D CA 0.425 54.239 54.000 -0.309 0.000 0.905 74 D CB 0.515 41.069 40.800 -0.410 0.000 1.202 74 D HN 0.037 nan 8.370 nan 0.000 0.426 75 R N 2.158 122.379 120.500 -0.464 0.000 2.502 75 R HA 0.328 4.695 4.340 0.044 0.000 0.300 75 R C -1.096 175.123 176.300 -0.135 0.000 0.984 75 R CA -0.693 55.267 56.100 -0.232 0.000 0.882 75 R CB 0.831 31.068 30.300 -0.105 0.000 1.180 75 R HN 0.459 nan 8.270 nan 0.000 0.444 76 Y N 1.712 122.187 120.300 0.292 0.000 2.446 76 Y HA 0.496 5.083 4.550 0.063 0.000 0.338 76 Y C 0.175 176.103 175.900 0.046 0.000 1.055 76 Y CA -1.207 57.023 58.100 0.217 0.000 1.101 76 Y CB 1.652 40.152 38.460 0.065 0.000 1.221 76 Y HN 0.328 nan 8.280 nan 0.000 0.460 77 L N 2.407 123.505 121.223 -0.208 0.000 2.294 77 L HA 0.579 4.945 4.340 0.044 0.000 0.283 77 L C -0.798 175.796 176.870 -0.461 0.000 1.015 77 L CA -0.191 54.206 54.840 -0.738 0.000 0.831 77 L CB 0.942 41.929 42.059 -1.786 0.000 1.217 77 L HN 0.561 nan 8.230 nan 0.000 0.420 78 S N 6.247 121.744 115.700 -0.337 0.000 2.462 78 S HA 0.657 5.154 4.470 0.044 0.000 0.294 78 S C -0.226 174.111 174.600 -0.440 0.000 1.144 78 S CA -0.364 57.643 58.200 -0.320 0.000 1.088 78 S CB 1.043 64.119 63.200 -0.206 0.000 1.009 78 S HN 0.513 nan 8.310 nan 0.000 0.484 79 I N 3.163 123.411 120.570 -0.537 0.000 2.464 79 I HA 0.204 4.401 4.170 0.044 0.000 0.277 79 I C 0.394 176.216 176.117 -0.492 0.000 1.040 79 I CA -0.417 60.447 61.300 -0.728 0.000 1.153 79 I CB 1.188 38.660 38.000 -0.880 0.000 1.274 79 I HN 0.617 nan 8.210 nan 0.000 0.469 80 S N 4.874 120.345 115.700 -0.382 0.000 2.580 80 S HA 0.368 4.865 4.470 0.044 0.000 0.274 80 S C 0.138 174.601 174.600 -0.229 0.000 1.329 80 S CA -0.216 57.839 58.200 -0.241 0.000 1.036 80 S CB 1.357 64.456 63.200 -0.168 0.000 0.919 80 S HN 0.891 nan 8.310 nan 0.000 0.515 81 N N 0.338 118.946 118.700 -0.153 0.000 5.925 81 N HA -0.197 4.569 4.740 0.044 0.000 0.361 81 N C -1.218 174.197 175.510 -0.159 0.000 0.922 81 N CA 1.002 53.981 53.050 -0.118 0.000 1.177 81 N CB -0.590 37.835 38.487 -0.103 0.000 0.806 81 N HN 0.845 nan 8.380 nan 0.000 0.456 82 I N 0.085 120.583 120.570 -0.121 0.000 2.739 82 I HA 0.131 4.327 4.170 0.044 0.000 0.295 82 I C -1.490 174.592 176.117 -0.059 0.000 1.677 82 I CA -0.672 60.551 61.300 -0.128 0.000 0.976 82 I CB 1.902 39.837 38.000 -0.107 0.000 1.430 82 I HN 0.423 nan 8.210 nan 0.000 0.525 83 Q N 3.962 123.741 119.800 -0.035 0.000 2.553 83 Q HA 0.423 4.789 4.340 0.044 0.000 0.293 83 Q C -2.348 173.667 176.000 0.024 0.000 1.038 83 Q CA -1.679 54.125 55.803 0.001 0.000 0.777 83 Q CB 1.675 30.419 28.738 0.010 0.000 1.487 83 Q HN 0.204 nan 8.270 nan 0.000 0.426 84 P HA -0.187 nan 4.420 nan 0.000 0.218 84 P C 0.957 178.287 177.300 0.051 0.000 1.148 84 P CA 1.407 64.531 63.100 0.040 0.000 0.822 84 P CB 0.298 32.017 31.700 0.032 0.000 0.784 85 E N -0.607 119.625 120.200 0.053 0.000 2.472 85 E HA -0.167 4.210 4.350 0.044 0.000 0.200 85 E C 0.492 177.155 176.600 0.105 0.000 1.046 85 E CA 0.960 57.400 56.400 0.066 0.000 0.871 85 E CB -0.764 28.973 29.700 0.062 0.000 0.806 85 E HN 0.298 nan 8.360 nan 0.000 0.533 86 D N 1.483 121.956 120.400 0.122 0.000 2.349 86 D HA -0.044 4.623 4.640 0.044 0.000 0.215 86 D C 0.172 176.608 176.300 0.226 0.000 1.016 86 D CA 0.244 54.371 54.000 0.213 0.000 0.870 86 D CB -0.000 40.870 40.800 0.117 0.000 0.917 86 D HN 0.391 nan 8.370 nan 0.000 0.524 87 E N 0.830 121.111 120.200 0.135 0.000 2.328 87 E HA 0.296 4.672 4.350 0.044 0.000 0.265 87 E C -0.581 176.065 176.600 0.077 0.000 1.057 87 E CA -0.264 56.209 56.400 0.121 0.000 0.916 87 E CB 0.286 30.035 29.700 0.082 0.000 0.993 87 E HN 0.109 nan 8.360 nan 0.000 0.446 88 A N 4.334 127.197 122.820 0.072 0.000 2.438 88 A HA 0.427 4.774 4.320 0.044 0.000 0.301 88 A C -1.410 176.106 177.584 -0.113 0.000 1.101 88 A CA -0.853 51.125 52.037 -0.098 0.000 0.621 88 A CB 0.703 19.522 19.000 -0.302 0.000 1.350 88 A HN 0.539 nan 8.150 nan 0.000 0.496 89 I N 0.756 121.212 120.570 -0.191 0.000 2.336 89 I HA 0.411 4.607 4.170 0.044 0.000 0.292 89 I C -1.349 174.642 176.117 -0.210 0.000 0.991 89 I CA -0.301 60.959 61.300 -0.067 0.000 1.227 89 I CB 1.081 39.073 38.000 -0.013 0.000 1.366 89 I HN 0.557 nan 8.210 nan 0.000 0.466 90 Y N 6.572 126.977 120.300 0.176 0.000 2.331 90 Y HA 0.564 5.153 4.550 0.064 0.000 0.338 90 Y C -0.208 175.923 175.900 0.385 0.000 0.976 90 Y CA -0.592 57.672 58.100 0.273 0.000 1.137 90 Y CB 1.375 39.961 38.460 0.210 0.000 1.172 90 Y HN 0.351 nan 8.280 nan 0.000 0.478 91 I N 3.596 124.480 120.570 0.523 0.000 2.509 91 I HA 0.478 4.675 4.170 0.044 0.000 0.293 91 I C -0.543 175.852 176.117 0.463 0.000 1.020 91 I CA -0.613 60.954 61.300 0.446 0.000 1.088 91 I CB 1.413 39.616 38.000 0.339 0.000 1.267 91 I HN 0.642 nan 8.210 nan 0.000 0.430 92 c N 2.377 121.065 118.600 0.147 0.000 2.399 92 c HA 1.033 5.630 4.570 0.044 0.000 0.348 92 c C 0.357 174.502 174.090 0.092 0.000 1.183 92 c CA -0.541 55.671 56.329 -0.195 0.000 2.023 92 c CB 0.578 42.583 42.510 -0.842 0.000 2.361 92 c HN 0.984 nan 8.230 nan 0.000 0.521 93 G N -0.554 108.255 108.800 0.016 0.000 2.672 93 G HA2 0.709 4.696 3.960 0.044 0.000 0.292 93 G HA3 0.709 4.696 3.960 0.044 0.000 0.292 93 G C -1.757 172.885 174.900 -0.429 0.000 1.375 93 G CA -0.512 44.496 45.100 -0.154 0.000 0.890 93 G HN 1.748 nan 8.290 nan 0.000 0.476 94 V N 0.060 119.401 119.914 -0.956 0.000 2.711 94 V HA 0.836 4.982 4.120 0.044 0.000 0.304 94 V C 0.101 175.541 176.094 -1.090 0.000 1.097 94 V CA 0.277 62.135 62.300 -0.736 0.000 0.906 94 V CB 1.632 33.228 31.823 -0.379 0.000 1.015 94 V HN 1.412 nan 8.190 nan 0.000 0.427 95 G N 2.982 111.381 108.800 -0.670 0.000 2.417 95 G HA2 0.637 4.623 3.960 0.044 0.000 0.334 95 G HA3 0.637 4.623 3.960 0.044 0.000 0.334 95 G C -1.401 173.355 174.900 -0.240 0.000 1.150 95 G CA -0.268 44.599 45.100 -0.388 0.000 0.923 95 G HN 0.693 nan 8.290 nan 0.000 0.485 96 D N 0.672 120.947 120.400 -0.208 0.000 2.328 96 D HA 0.213 4.879 4.640 0.044 0.000 0.243 96 D C 0.608 176.731 176.300 -0.294 0.000 1.324 96 D CA -0.504 53.383 54.000 -0.189 0.000 0.966 96 D CB 0.657 41.449 40.800 -0.014 0.000 1.324 96 D HN 0.359 nan 8.370 nan 0.000 0.549 97 T N 1.301 115.573 114.554 -0.471 0.000 4.475 97 T HA 0.274 4.651 4.350 0.044 0.000 0.254 97 T C 1.012 175.540 174.700 -0.285 0.000 1.160 97 T CA -0.432 61.156 62.100 -0.853 0.000 1.091 97 T CB -1.031 67.311 68.868 -0.876 0.000 1.377 97 T HN 0.309 nan 8.240 nan 0.000 1.057 98 I N 2.474 123.008 120.570 -0.060 0.000 2.421 98 I HA 0.154 4.350 4.170 0.044 0.000 0.291 98 I C 1.829 178.086 176.117 0.232 0.000 1.089 98 I CA -0.625 60.724 61.300 0.082 0.000 1.354 98 I CB 0.811 38.859 38.000 0.081 0.000 1.413 98 I HN 0.458 nan 8.210 nan 0.000 0.513 99 K N 5.115 125.633 120.400 0.197 0.000 2.097 99 K HA -0.283 4.063 4.320 0.044 0.000 0.214 99 K C 1.504 178.183 176.600 0.132 0.000 1.052 99 K CA 2.344 58.747 56.287 0.193 0.000 0.932 99 K CB 0.128 32.692 32.500 0.107 0.000 0.716 99 K HN 0.622 nan 8.250 nan 0.000 0.455 100 E N -0.346 119.914 120.200 0.101 0.000 2.160 100 E HA -0.176 4.200 4.350 0.044 0.000 0.195 100 E C 0.245 176.890 176.600 0.075 0.000 0.991 100 E CA 0.952 57.392 56.400 0.067 0.000 0.810 100 E CB 0.054 29.788 29.700 0.057 0.000 0.742 100 E HN 0.181 nan 8.360 nan 0.000 0.466 101 Q N -0.754 119.129 119.800 0.138 0.000 2.520 101 Q HA 0.202 4.569 4.340 0.044 0.000 0.237 101 Q C -1.753 174.425 176.000 0.296 0.000 0.875 101 Q CA -0.046 55.849 55.803 0.153 0.000 1.028 101 Q CB -0.002 28.791 28.738 0.093 0.000 1.534 101 Q HN 0.089 nan 8.270 nan 0.000 0.471 102 F N 2.464 122.425 119.950 0.019 0.000 2.506 102 F HA 0.528 5.082 4.527 0.045 0.000 0.351 102 F C 0.315 176.134 175.800 0.032 0.000 1.136 102 F CA -0.237 57.779 58.000 0.026 0.000 1.298 102 F CB 0.858 39.876 39.000 0.029 0.000 1.145 102 F HN 0.300 nan 8.300 nan 0.000 0.593 103 V N 2.951 122.952 119.914 0.146 0.000 2.925 103 V HA 0.394 4.540 4.120 0.044 0.000 0.311 103 V C -1.604 174.523 176.094 0.054 0.000 1.104 103 V CA -1.047 61.302 62.300 0.081 0.000 0.954 103 V CB 2.322 34.151 31.823 0.010 0.000 1.022 103 V HN 0.603 nan 8.190 nan 0.000 0.427 104 Y N 2.396 122.657 120.300 -0.064 0.000 2.348 104 Y HA 0.680 5.256 4.550 0.043 0.000 0.321 104 Y C -1.195 174.595 175.900 -0.183 0.000 1.163 104 Y CA -0.524 57.480 58.100 -0.159 0.000 1.070 104 Y CB 1.882 40.240 38.460 -0.170 0.000 1.250 104 Y HN 0.445 nan 8.280 nan 0.000 0.425 105 V N 6.478 126.140 119.914 -0.421 0.000 2.715 105 V HA 0.536 4.682 4.120 0.044 0.000 0.310 105 V C -0.881 175.032 176.094 -0.303 0.000 1.054 105 V CA -0.758 61.420 62.300 -0.203 0.000 0.928 105 V CB 1.904 33.611 31.823 -0.193 0.000 1.007 105 V HN 0.607 nan 8.190 nan 0.000 0.437 106 F N 0.995 120.982 119.950 0.061 0.000 2.538 106 F HA 0.763 5.314 4.527 0.042 0.000 0.325 106 F C 0.951 176.763 175.800 0.020 0.000 1.066 106 F CA -0.357 57.692 58.000 0.082 0.000 0.946 106 F CB 1.849 40.915 39.000 0.110 0.000 1.199 106 F HN 0.621 nan 8.300 nan 0.000 0.473 107 G N -0.049 108.882 108.800 0.219 0.000 2.563 107 G HA2 0.398 4.385 3.960 0.044 0.000 0.283 107 G HA3 0.398 4.385 3.960 0.044 0.000 0.283 107 G C 0.823 175.810 174.900 0.146 0.000 1.309 107 G CA -0.322 44.850 45.100 0.119 0.000 1.022 107 G HN 0.915 nan 8.290 nan 0.000 0.501 108 G N -1.496 107.368 108.800 0.107 0.000 3.088 108 G HA2 0.497 4.484 3.960 0.044 0.000 0.212 108 G HA3 0.497 4.484 3.960 0.044 0.000 0.212 108 G C 0.950 175.914 174.900 0.106 0.000 1.173 108 G CA 0.888 46.043 45.100 0.093 0.000 0.779 108 G HN 1.872 nan 8.290 nan 0.000 0.540 109 G N -1.036 107.853 108.800 0.148 0.000 2.731 109 G HA2 0.027 4.013 3.960 0.044 0.000 0.686 109 G HA3 0.027 4.013 3.960 0.044 0.000 0.686 109 G C -0.436 174.580 174.900 0.194 0.000 1.395 109 G CA -0.295 44.915 45.100 0.183 0.000 0.870 109 G HN 0.626 nan 8.290 nan 0.000 0.591 110 T N 2.092 116.801 114.554 0.257 0.000 2.833 110 T HA 0.469 4.846 4.350 0.044 0.000 0.297 110 T C 0.338 175.188 174.700 0.250 0.000 1.015 110 T CA -0.571 61.677 62.100 0.247 0.000 0.963 110 T CB 1.445 70.487 68.868 0.291 0.000 0.955 110 T HN 0.723 nan 8.240 nan 0.000 0.449 111 K N 3.549 124.059 120.400 0.184 0.000 2.316 111 K HA 0.417 4.763 4.320 0.044 0.000 0.289 111 K C -0.754 175.964 176.600 0.197 0.000 1.070 111 K CA -0.385 56.001 56.287 0.165 0.000 0.928 111 K CB 0.372 32.938 32.500 0.111 0.000 1.039 111 K HN 0.319 nan 8.250 nan 0.000 0.480 112 V N 4.856 124.916 119.914 0.243 0.000 2.350 112 V HA 0.182 4.329 4.120 0.044 0.000 0.276 112 V C -0.097 176.117 176.094 0.199 0.000 1.028 112 V CA -0.611 61.838 62.300 0.248 0.000 0.860 112 V CB 1.414 33.407 31.823 0.283 0.000 0.990 112 V HN 0.846 nan 8.190 nan 0.000 0.453 113 T N 4.506 119.173 114.554 0.189 0.000 2.929 113 T HA 0.775 5.151 4.350 0.044 0.000 0.284 113 T C -0.162 174.635 174.700 0.162 0.000 1.014 113 T CA -0.360 61.826 62.100 0.143 0.000 1.051 113 T CB 2.036 70.969 68.868 0.107 0.000 1.028 113 T HN 0.381 nan 8.240 nan 0.000 0.485 114 V N 0.000 119.984 119.914 0.118 0.000 2.409 114 V HA 0.000 4.146 4.120 0.044 0.000 0.244 114 V CA 0.000 62.367 62.300 0.112 0.000 1.235 114 V CB 0.000 31.879 31.823 0.094 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556