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 2atp_1_B DATA FIRST_RESID 1 DATA SEQUENCE LIQTPSSLLV QTNHTAKMSC EVKSISKLTS IYWLRERQDP KDKYFEFLAS DATA SEQUENCE WSSSKGVLYG ESVDKKRNII LESSDSRRPF LSIMNVKPED SDFYFCATVG DATA SEQUENCE SPKMVFGTGT KLTVV 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 0.000 176.892 176.870 0.037 0.000 1.165 1 L CA 0.000 54.849 54.840 0.016 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 I N 2.706 123.289 120.570 0.022 0.000 2.325 2 I HA 0.272 4.442 4.170 -0.001 0.000 0.291 2 I C 0.172 176.304 176.117 0.025 0.000 1.019 2 I CA -0.003 61.316 61.300 0.032 0.000 1.302 2 I CB 1.523 39.536 38.000 0.021 0.000 1.401 2 I HN 0.597 nan 8.210 nan 0.000 0.485 3 Q N 5.188 125.017 119.800 0.049 0.000 2.256 3 Q HA 0.533 4.873 4.340 -0.001 0.000 0.257 3 Q C -0.818 175.204 176.000 0.036 0.000 0.936 3 Q CA -0.621 55.214 55.803 0.053 0.000 0.903 3 Q CB 1.830 30.623 28.738 0.092 0.000 1.263 3 Q HN 0.761 nan 8.270 nan 0.000 0.440 4 T N 1.117 115.683 114.554 0.021 0.000 2.916 4 T HA 0.654 5.003 4.350 -0.001 0.000 0.298 4 T C -2.782 171.925 174.700 0.012 0.000 1.031 4 T CA -1.729 60.378 62.100 0.012 0.000 0.993 4 T CB 1.839 70.709 68.868 0.004 0.000 1.045 4 T HN 0.396 nan 8.240 nan 0.000 0.454 5 P HA 0.262 nan 4.420 nan 0.000 0.278 5 P C 0.973 178.265 177.300 -0.014 0.000 1.266 5 P CA -0.597 62.501 63.100 -0.003 0.000 0.807 5 P CB 1.197 32.889 31.700 -0.013 0.000 1.094 6 S N -0.412 115.281 115.700 -0.010 0.000 2.428 6 S HA 0.010 4.479 4.470 -0.001 0.000 0.230 6 S C 0.861 175.417 174.600 -0.073 0.000 1.014 6 S CA 0.561 58.753 58.200 -0.013 0.000 0.957 6 S CB -0.778 62.434 63.200 0.021 0.000 0.784 6 S HN 0.702 nan 8.310 nan 0.000 0.499 7 S N 0.105 115.760 115.700 -0.075 0.000 2.541 7 S HA 0.766 5.235 4.470 -0.001 0.000 0.271 7 S C -1.439 173.110 174.600 -0.085 0.000 1.133 7 S CA -0.926 57.204 58.200 -0.117 0.000 0.876 7 S CB 1.910 65.051 63.200 -0.099 0.000 1.105 7 S HN 0.439 nan 8.310 nan 0.000 0.470 8 L N 1.910 123.075 121.223 -0.097 0.000 2.505 8 L HA 0.719 5.058 4.340 -0.001 0.000 0.266 8 L C -2.083 174.746 176.870 -0.069 0.000 0.954 8 L CA -0.650 54.146 54.840 -0.074 0.000 0.852 8 L CB 1.927 43.941 42.059 -0.075 0.000 1.282 8 L HN 0.880 nan 8.230 nan 0.000 0.403 9 L N 6.473 127.663 121.223 -0.056 0.000 2.280 9 L HA 0.834 5.173 4.340 -0.001 0.000 0.287 9 L C -1.280 175.561 176.870 -0.048 0.000 1.023 9 L CA -0.285 54.526 54.840 -0.047 0.000 0.819 9 L CB 1.466 43.501 42.059 -0.039 0.000 1.212 9 L HN 0.518 nan 8.230 nan 0.000 0.420 10 V N 5.367 125.257 119.914 -0.040 0.000 2.962 10 V HA 0.558 4.678 4.120 -0.001 0.000 0.313 10 V C -0.524 175.569 176.094 -0.002 0.000 1.099 10 V CA -0.527 61.750 62.300 -0.038 0.000 0.971 10 V CB 2.301 34.102 31.823 -0.037 0.000 1.028 10 V HN 0.882 nan 8.190 nan 0.000 0.430 11 Q N 1.869 121.683 119.800 0.024 0.000 2.260 11 Q HA 0.375 4.714 4.340 -0.001 0.000 0.238 11 Q C -0.148 175.958 176.000 0.177 0.000 0.948 11 Q CA -0.470 55.395 55.803 0.105 0.000 0.895 11 Q CB 1.129 29.941 28.738 0.123 0.000 1.218 11 Q HN 0.830 nan 8.270 nan 0.000 0.470 12 T N 2.643 117.254 114.554 0.096 0.000 2.933 12 T HA -0.069 4.280 4.350 -0.001 0.000 0.306 12 T C 0.830 175.506 174.700 -0.041 0.000 1.045 12 T CA 0.751 62.870 62.100 0.031 0.000 1.143 12 T CB -0.077 68.795 68.868 0.006 0.000 1.003 12 T HN 0.872 nan 8.240 nan 0.000 0.540 13 N N 0.654 119.301 118.700 -0.089 0.000 2.984 13 N HA -0.172 4.567 4.740 -0.001 0.000 0.227 13 N C -0.311 175.021 175.510 -0.297 0.000 0.903 13 N CA 1.517 54.451 53.050 -0.192 0.000 0.995 13 N CB -1.522 36.824 38.487 -0.234 0.000 1.065 13 N HN 0.852 nan 8.380 nan 0.000 0.585 14 H N -1.390 117.655 119.070 -0.041 0.000 2.889 14 H HA 0.628 5.183 4.556 -0.001 0.000 0.279 14 H C 0.109 175.401 175.328 -0.060 0.000 1.553 14 H CA 0.427 56.446 56.048 -0.048 0.000 1.593 14 H CB 0.759 30.494 29.762 -0.045 0.000 1.718 14 H HN -0.033 nan 8.280 nan 0.000 0.901 15 T N 0.392 115.004 114.554 0.096 0.000 2.895 15 T HA 0.633 4.982 4.350 -0.001 0.000 0.283 15 T C -0.759 173.919 174.700 -0.036 0.000 1.014 15 T CA -0.749 61.348 62.100 -0.006 0.000 1.037 15 T CB 1.176 70.027 68.868 -0.028 0.000 1.006 15 T HN 0.636 nan 8.240 nan 0.000 0.468 16 A N 2.875 125.644 122.820 -0.085 0.000 2.323 16 A HA 0.670 4.990 4.320 -0.001 0.000 0.305 16 A C -0.298 177.205 177.584 -0.136 0.000 1.275 16 A CA -0.725 51.242 52.037 -0.116 0.000 0.804 16 A CB 0.536 19.436 19.000 -0.165 0.000 1.152 16 A HN 0.708 nan 8.150 nan 0.000 0.487 17 K N 3.488 123.835 120.400 -0.087 0.000 2.274 17 K HA 0.754 5.074 4.320 -0.001 0.000 0.262 17 K C -0.389 176.216 176.600 0.008 0.000 0.961 17 K CA -0.393 55.867 56.287 -0.046 0.000 0.833 17 K CB 0.856 33.347 32.500 -0.016 0.000 1.102 17 K HN 0.843 nan 8.250 nan 0.000 0.436 18 M N 0.755 120.356 119.600 0.002 0.000 2.593 18 M HA 0.586 5.066 4.480 -0.001 0.000 0.290 18 M C -1.008 175.287 176.300 -0.008 0.000 1.244 18 M CA -0.834 54.474 55.300 0.013 0.000 0.857 18 M CB 2.057 34.644 32.600 -0.022 0.000 1.738 18 M HN 0.591 nan 8.290 nan 0.000 0.461 19 S N 0.332 115.980 115.700 -0.087 0.000 2.661 19 S HA 0.804 5.274 4.470 -0.001 0.000 0.285 19 S C -1.393 173.191 174.600 -0.026 0.000 1.138 19 S CA -0.755 57.255 58.200 -0.316 0.000 0.855 19 S CB 2.030 64.544 63.200 -1.142 0.000 1.136 19 S HN 1.034 nan 8.310 nan 0.000 0.484 20 C N 1.162 120.432 119.300 -0.049 0.000 2.431 20 C HA 0.645 5.105 4.460 -0.001 0.000 0.321 20 C C -0.550 174.383 174.990 -0.095 0.000 1.202 20 C CA -0.261 58.733 59.018 -0.039 0.000 1.398 20 C CB 0.549 28.236 27.740 -0.088 0.000 2.047 20 C HN 1.042 nan 8.230 nan 0.000 0.465 21 E N 4.370 124.528 120.200 -0.069 0.000 2.046 21 E HA 0.394 4.744 4.350 -0.001 0.000 0.279 21 E C -0.938 175.638 176.600 -0.040 0.000 0.989 21 E CA -0.217 56.148 56.400 -0.058 0.000 0.798 21 E CB 0.988 30.665 29.700 -0.040 0.000 1.086 21 E HN 0.639 nan 8.360 nan 0.000 0.399 22 V N 6.772 126.661 119.914 -0.042 0.000 2.356 22 V HA 0.062 4.182 4.120 -0.001 0.000 0.258 22 V C 0.149 176.232 176.094 -0.017 0.000 1.065 22 V CA -0.017 62.265 62.300 -0.030 0.000 0.935 22 V CB -0.024 31.780 31.823 -0.031 0.000 1.061 22 V HN 0.543 nan 8.190 nan 0.000 0.484 23 K N 2.788 123.182 120.400 -0.010 0.000 2.562 23 K HA 0.765 5.084 4.320 -0.001 0.000 0.206 23 K C -0.492 176.108 176.600 -0.000 0.000 1.033 23 K CA -0.337 55.947 56.287 -0.004 0.000 1.029 23 K CB 1.266 33.765 32.500 -0.002 0.000 1.393 23 K HN 0.448 nan 8.250 nan 0.000 0.539 24 S N 0.474 116.175 115.700 0.001 0.000 2.862 24 S HA 0.207 4.677 4.470 -0.001 0.000 0.300 24 S C 0.645 175.249 174.600 0.007 0.000 1.240 24 S CA -0.817 57.385 58.200 0.004 0.000 1.025 24 S CB -0.068 63.134 63.200 0.003 0.000 1.340 24 S HN 0.577 nan 8.310 nan 0.000 0.544 25 I N 0.600 121.174 120.570 0.007 0.000 2.756 25 I HA 0.095 4.265 4.170 -0.001 0.000 0.262 25 I C 1.295 177.420 176.117 0.014 0.000 1.225 25 I CA 0.699 62.005 61.300 0.010 0.000 1.472 25 I CB -0.372 37.633 38.000 0.008 0.000 1.094 25 I HN 0.325 nan 8.210 nan 0.000 0.454 26 S N 2.586 118.294 115.700 0.014 0.000 3.911 26 S HA 0.029 4.498 4.470 -0.001 0.000 0.188 26 S C 0.499 175.120 174.600 0.034 0.000 1.147 26 S CA -0.222 57.992 58.200 0.022 0.000 0.961 26 S CB -0.992 62.218 63.200 0.016 0.000 1.582 26 S HN 0.275 nan 8.310 nan 0.000 0.458 27 K N 3.272 123.694 120.400 0.037 0.000 2.245 27 K HA 0.084 4.404 4.320 -0.001 0.000 0.281 27 K C 0.031 176.678 176.600 0.077 0.000 1.079 27 K CA -0.150 56.164 56.287 0.045 0.000 1.000 27 K CB -0.012 32.512 32.500 0.039 0.000 1.038 27 K HN 0.541 nan 8.250 nan 0.000 0.430 28 L N 3.340 124.619 121.223 0.094 0.000 3.159 28 L HA -0.267 4.072 4.340 -0.001 0.000 0.317 28 L C 1.197 178.246 176.870 0.299 0.000 0.930 28 L CA 0.351 55.301 54.840 0.182 0.000 0.983 28 L CB -0.769 41.363 42.059 0.121 0.000 1.544 28 L HN 0.697 nan 8.230 nan 0.000 0.477 29 T N -0.581 114.113 114.554 0.233 0.000 3.045 29 T HA 0.130 4.479 4.350 -0.001 0.000 0.239 29 T C 0.654 175.412 174.700 0.098 0.000 1.008 29 T CA 0.584 62.765 62.100 0.135 0.000 1.143 29 T CB 0.435 69.343 68.868 0.066 0.000 0.894 29 T HN 0.566 nan 8.240 nan 0.000 0.451 30 S N -0.288 115.531 115.700 0.198 0.000 2.656 30 S HA 0.765 5.235 4.470 -0.001 0.000 0.273 30 S C -1.873 172.885 174.600 0.263 0.000 1.168 30 S CA -0.630 57.680 58.200 0.183 0.000 0.817 30 S CB 2.413 65.697 63.200 0.141 0.000 1.146 30 S HN 0.266 nan 8.310 nan 0.000 0.475 31 I N 1.387 122.067 120.570 0.183 0.000 2.710 31 I HA 0.554 4.724 4.170 -0.001 0.000 0.290 31 I C -2.351 173.710 176.117 -0.094 0.000 1.318 31 I CA -0.140 61.200 61.300 0.067 0.000 1.045 31 I CB 1.174 39.211 38.000 0.062 0.000 1.307 31 I HN 0.636 nan 8.210 nan 0.000 0.424 32 Y N 5.094 125.273 120.300 -0.201 0.000 2.509 32 Y HA 0.680 5.230 4.550 -0.000 0.000 0.341 32 Y C -1.251 174.463 175.900 -0.309 0.000 1.038 32 Y CA -0.347 57.699 58.100 -0.090 0.000 1.089 32 Y CB 2.060 40.525 38.460 0.009 0.000 1.241 32 Y HN 0.513 nan 8.280 nan 0.000 0.468 33 W N 4.177 125.590 121.300 0.189 0.000 2.647 33 W HA 0.667 5.327 4.660 -0.001 0.000 0.328 33 W C -1.718 174.919 176.519 0.198 0.000 1.018 33 W CA -0.519 56.928 57.345 0.170 0.000 1.245 33 W CB 1.279 30.790 29.460 0.084 0.000 1.356 33 W HN 0.038 nan 8.180 nan 0.000 0.443 34 L N 2.553 124.106 121.223 0.550 0.000 2.323 34 L HA 0.663 5.003 4.340 -0.001 0.000 0.265 34 L C -0.170 176.992 176.870 0.486 0.000 1.012 34 L CA -1.514 53.636 54.840 0.518 0.000 0.820 34 L CB 1.492 43.929 42.059 0.631 0.000 1.334 34 L HN 0.485 nan 8.230 nan 0.000 0.427 35 R N 0.643 121.308 120.500 0.275 0.000 2.637 35 R HA 0.346 4.686 4.340 -0.001 0.000 0.291 35 R C -0.629 175.543 176.300 -0.213 0.000 0.963 35 R CA -0.499 55.549 56.100 -0.086 0.000 0.901 35 R CB 1.792 31.981 30.300 -0.184 0.000 1.160 35 R HN 0.784 nan 8.270 nan 0.000 0.457 36 E N 4.467 124.432 120.200 -0.391 0.000 1.986 36 E HA 0.122 4.472 4.350 -0.001 0.000 0.264 36 E C -0.663 175.640 176.600 -0.496 0.000 1.023 36 E CA -0.654 55.299 56.400 -0.746 0.000 0.834 36 E CB 0.486 29.772 29.700 -0.690 0.000 1.111 36 E HN 0.300 nan 8.360 nan 0.000 0.417 37 R N 2.646 122.828 120.500 -0.530 0.000 2.491 37 R HA 0.097 4.437 4.340 -0.001 0.000 0.283 37 R C -0.283 175.784 176.300 -0.388 0.000 1.072 37 R CA -0.018 55.805 56.100 -0.462 0.000 1.048 37 R CB 0.981 30.876 30.300 -0.675 0.000 0.983 37 R HN 0.529 nan 8.270 nan 0.000 0.450 38 Q N 1.695 121.359 119.800 -0.227 0.000 2.263 38 Q HA 0.233 4.572 4.340 -0.001 0.000 0.262 38 Q C -2.039 173.920 176.000 -0.069 0.000 0.984 38 Q CA -0.664 55.058 55.803 -0.136 0.000 0.813 38 Q CB 1.469 30.148 28.738 -0.099 0.000 1.299 38 Q HN 0.653 nan 8.270 nan 0.000 0.428 39 D N 2.667 123.045 120.400 -0.037 0.000 2.757 39 D HA 0.472 5.111 4.640 -0.001 0.000 0.249 39 D C -2.492 173.811 176.300 0.006 0.000 1.168 39 D CA -1.888 52.108 54.000 -0.006 0.000 0.870 39 D CB 1.895 42.703 40.800 0.013 0.000 1.411 39 D HN 0.260 nan 8.370 nan 0.000 0.525 40 P HA -0.065 nan 4.420 nan 0.000 0.212 40 P C -0.501 176.808 177.300 0.015 0.000 1.069 40 P CA 0.647 63.753 63.100 0.010 0.000 1.331 40 P CB 0.034 31.741 31.700 0.010 0.000 1.513 41 K N -0.083 120.328 120.400 0.018 0.000 3.031 41 K HA 0.021 4.340 4.320 -0.001 0.000 0.290 41 K C -0.736 175.884 176.600 0.034 0.000 3.020 41 K CA -0.417 55.885 56.287 0.025 0.000 1.588 41 K CB -0.252 32.266 32.500 0.031 0.000 3.223 41 K HN 0.149 nan 8.250 nan 0.000 0.272 42 D N 1.532 121.964 120.400 0.054 0.000 2.268 42 D HA 0.332 4.972 4.640 -0.001 0.000 0.249 42 D C -0.945 175.409 176.300 0.090 0.000 1.008 42 D CA -0.162 53.890 54.000 0.088 0.000 0.939 42 D CB 1.970 42.848 40.800 0.131 0.000 1.170 42 D HN 0.083 nan 8.370 nan 0.000 0.468 43 K N 0.712 121.186 120.400 0.123 0.000 2.498 43 K HA 0.453 4.773 4.320 -0.001 0.000 0.254 43 K C -1.856 174.866 176.600 0.203 0.000 0.933 43 K CA -0.728 55.592 56.287 0.055 0.000 0.806 43 K CB 2.117 34.612 32.500 -0.008 0.000 1.301 43 K HN 0.619 nan 8.250 nan 0.000 0.432 44 Y N -0.368 119.927 120.300 -0.008 0.000 2.687 44 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 44 Y C -1.895 174.031 175.900 0.043 0.000 1.189 44 Y CA -1.344 56.809 58.100 0.088 0.000 1.097 44 Y CB 0.514 39.029 38.460 0.092 0.000 1.342 44 Y HN 0.337 nan 8.280 nan 0.000 0.461 45 F N 1.949 122.004 119.950 0.174 0.000 2.377 45 F HA 0.533 5.059 4.527 -0.001 0.000 0.328 45 F C 0.288 176.242 175.800 0.257 0.000 1.094 45 F CA -0.245 57.833 58.000 0.130 0.000 1.093 45 F CB 1.582 40.665 39.000 0.138 0.000 1.214 45 F HN 0.665 nan 8.300 nan 0.000 0.518 46 E N 1.491 121.906 120.200 0.359 0.000 2.317 46 E HA 0.364 4.713 4.350 -0.001 0.000 0.270 46 E C -1.790 175.063 176.600 0.421 0.000 0.885 46 E CA -0.916 55.708 56.400 0.373 0.000 0.760 46 E CB 2.016 31.874 29.700 0.263 0.000 1.227 46 E HN 0.441 nan 8.360 nan 0.000 0.434 47 F N 3.529 123.644 119.950 0.276 0.000 2.445 47 F HA 0.218 4.745 4.527 -0.001 0.000 0.359 47 F C -0.193 175.773 175.800 0.276 0.000 1.101 47 F CA -0.582 57.588 58.000 0.284 0.000 1.177 47 F CB 0.898 40.046 39.000 0.246 0.000 1.110 47 F HN 0.573 nan 8.300 nan 0.000 0.522 48 L N 5.144 126.221 121.223 -0.243 0.000 2.189 48 L HA 0.555 4.895 4.340 -0.001 0.000 0.199 48 L C 0.583 177.180 176.870 -0.455 0.000 1.074 48 L CA 1.159 55.906 54.840 -0.155 0.000 0.783 48 L CB -0.628 41.498 42.059 0.113 0.000 0.955 48 L HN 0.775 nan 8.230 nan 0.000 0.460 49 A N -2.181 120.202 122.820 -0.729 0.000 2.544 49 A HA 0.666 4.986 4.320 -0.001 0.000 0.291 49 A C -1.108 176.278 177.584 -0.331 0.000 1.055 49 A CA 0.112 51.794 52.037 -0.592 0.000 0.651 49 A CB 0.708 19.595 19.000 -0.187 0.000 1.296 49 A HN 0.132 nan 8.150 nan 0.000 0.431 50 S N -1.079 114.545 115.700 -0.127 0.000 2.596 50 S HA 0.766 5.236 4.470 -0.001 0.000 0.270 50 S C -1.544 173.024 174.600 -0.054 0.000 1.155 50 S CA -0.392 57.731 58.200 -0.128 0.000 0.827 50 S CB 1.348 64.309 63.200 -0.399 0.000 1.130 50 S HN 2.010 nan 8.310 nan 0.000 0.467 51 W N 1.720 122.896 121.300 -0.207 0.000 2.781 51 W HA 0.722 5.382 4.660 -0.001 0.000 0.333 51 W C -0.916 175.524 176.519 -0.133 0.000 1.047 51 W CA -0.212 57.060 57.345 -0.121 0.000 1.236 51 W CB 1.943 31.382 29.460 -0.036 0.000 1.394 51 W HN 0.871 nan 8.180 nan 0.000 0.466 52 S N 2.897 117.860 115.700 -1.228 0.000 2.513 52 S HA 0.349 4.819 4.470 -0.001 0.000 0.299 52 S C 0.917 174.571 174.600 -1.576 0.000 1.087 52 S CA 0.006 57.545 58.200 -1.102 0.000 1.012 52 S CB 1.702 64.581 63.200 -0.534 0.000 1.044 52 S HN 0.679 nan 8.310 nan 0.000 0.485 53 S N 2.537 117.532 115.700 -1.175 0.000 2.453 53 S HA -0.060 4.410 4.470 -0.001 0.000 0.231 53 S C 1.582 175.991 174.600 -0.319 0.000 1.005 53 S CA 1.204 59.028 58.200 -0.627 0.000 0.949 53 S CB -0.441 62.664 63.200 -0.158 0.000 0.774 53 S HN 0.832 nan 8.310 nan 0.000 0.510 54 S N 0.888 116.399 115.700 -0.315 0.000 2.492 54 S HA 0.305 4.775 4.470 -0.001 0.000 0.218 54 S C 1.348 175.843 174.600 -0.175 0.000 1.016 54 S CA -0.335 57.755 58.200 -0.183 0.000 0.916 54 S CB -0.154 62.965 63.200 -0.134 0.000 0.791 54 S HN 0.555 nan 8.310 nan 0.000 0.513 55 K N 0.726 120.976 120.400 -0.250 0.000 2.477 55 K HA 0.407 4.727 4.320 -0.001 0.000 0.208 55 K C 1.029 177.512 176.600 -0.194 0.000 1.117 55 K CA 0.231 56.409 56.287 -0.183 0.000 1.039 55 K CB 1.179 33.589 32.500 -0.149 0.000 0.937 55 K HN 0.413 nan 8.250 nan 0.000 0.570 56 G N 1.493 110.107 108.800 -0.310 0.000 2.512 56 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 56 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 56 G C -0.543 174.220 174.900 -0.230 0.000 1.199 56 G CA -0.356 44.613 45.100 -0.219 0.000 0.941 56 G HN -0.011 nan 8.290 nan 0.000 0.569 57 V N 1.367 121.247 119.914 -0.057 0.000 2.435 57 V HA 0.687 4.806 4.120 -0.001 0.000 0.290 57 V C 0.552 176.519 176.094 -0.212 0.000 1.030 57 V CA -0.391 61.846 62.300 -0.105 0.000 0.881 57 V CB 1.168 32.953 31.823 -0.064 0.000 0.983 57 V HN 0.666 nan 8.190 nan 0.000 0.445 58 L N 5.097 126.172 121.223 -0.246 0.000 2.362 58 L HA 0.638 4.978 4.340 -0.001 0.000 0.271 58 L C -1.278 175.466 176.870 -0.209 0.000 1.002 58 L CA -0.707 54.064 54.840 -0.115 0.000 0.818 58 L CB 2.078 44.193 42.059 0.094 0.000 1.298 58 L HN 0.516 nan 8.230 nan 0.000 0.420 59 Y N -0.069 120.334 120.300 0.171 0.000 2.487 59 Y HA 0.633 5.183 4.550 -0.001 0.000 0.337 59 Y C 0.844 176.882 175.900 0.229 0.000 1.076 59 Y CA -0.717 57.446 58.100 0.105 0.000 1.115 59 Y CB 1.812 40.309 38.460 0.061 0.000 1.235 59 Y HN 0.581 nan 8.280 nan 0.000 0.468 60 G N 0.238 109.223 108.800 0.308 0.000 2.507 60 G HA2 0.193 4.153 3.960 -0.001 0.000 0.271 60 G HA3 0.193 4.153 3.960 -0.001 0.000 0.271 60 G C 0.498 175.572 174.900 0.290 0.000 1.189 60 G CA -0.367 44.990 45.100 0.429 0.000 0.859 60 G HN 0.759 nan 8.290 nan 0.000 0.542 61 E N 0.137 120.497 120.200 0.267 0.000 2.209 61 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 61 E C 2.445 179.137 176.600 0.153 0.000 0.993 61 E CA 1.857 58.364 56.400 0.179 0.000 0.819 61 E CB -0.194 29.598 29.700 0.153 0.000 0.745 61 E HN 0.435 nan 8.360 nan 0.000 0.477 62 S N -0.634 115.173 115.700 0.179 0.000 2.474 62 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 62 S C 1.830 176.500 174.600 0.116 0.000 0.997 62 S CA 0.762 59.051 58.200 0.148 0.000 0.949 62 S CB -0.277 63.027 63.200 0.173 0.000 0.766 62 S HN 0.322 nan 8.310 nan 0.000 0.517 63 V N -1.575 118.408 119.914 0.115 0.000 3.647 63 V HA 0.284 4.404 4.120 -0.001 0.000 0.279 63 V C 0.326 176.440 176.094 0.033 0.000 1.314 63 V CA -0.260 62.083 62.300 0.071 0.000 1.125 63 V CB -0.557 31.312 31.823 0.077 0.000 0.907 63 V HN 0.219 nan 8.190 nan 0.000 0.434 64 D N 1.367 121.800 120.400 0.055 0.000 2.362 64 D HA 0.175 4.815 4.640 -0.001 0.000 0.242 64 D C 0.857 177.169 176.300 0.020 0.000 1.132 64 D CA 0.457 54.478 54.000 0.034 0.000 0.907 64 D CB 1.084 41.918 40.800 0.056 0.000 1.195 64 D HN 0.354 nan 8.370 nan 0.000 0.429 65 K N 0.522 120.925 120.400 0.005 0.000 3.572 65 K HA -0.275 4.044 4.320 -0.001 0.000 0.306 65 K C 1.076 177.671 176.600 -0.008 0.000 1.286 65 K CA 1.590 57.877 56.287 0.001 0.000 1.010 65 K CB -0.551 31.957 32.500 0.013 0.000 1.268 65 K HN 0.399 nan 8.250 nan 0.000 0.438 66 K N 0.562 120.955 120.400 -0.013 0.000 2.380 66 K HA 0.189 4.508 4.320 -0.001 0.000 0.200 66 K C 0.154 176.725 176.600 -0.048 0.000 1.201 66 K CA 0.119 56.394 56.287 -0.021 0.000 0.916 66 K CB 0.549 33.045 32.500 -0.005 0.000 1.187 66 K HN 0.126 nan 8.250 nan 0.000 0.498 67 R N 1.958 122.418 120.500 -0.067 0.000 3.358 67 R HA -0.145 4.195 4.340 -0.001 0.000 0.248 67 R C -0.568 175.652 176.300 -0.134 0.000 0.981 67 R CA 0.761 56.780 56.100 -0.134 0.000 0.662 67 R CB -1.730 28.479 30.300 -0.152 0.000 1.037 67 R HN 0.426 nan 8.270 nan 0.000 0.460 68 N N 0.393 119.038 118.700 -0.093 0.000 2.327 68 N HA 0.088 4.828 4.740 -0.001 0.000 0.231 68 N C -0.111 175.348 175.510 -0.085 0.000 1.130 68 N CA 0.106 53.107 53.050 -0.083 0.000 0.845 68 N CB 0.451 38.901 38.487 -0.061 0.000 1.073 68 N HN 0.332 nan 8.380 nan 0.000 0.496 69 I N 0.819 121.332 120.570 -0.094 0.000 2.474 69 I HA 0.377 4.546 4.170 -0.001 0.000 0.294 69 I C -0.701 175.417 176.117 0.001 0.000 1.005 69 I CA -0.849 60.422 61.300 -0.048 0.000 1.113 69 I CB 1.770 39.788 38.000 0.029 0.000 1.289 69 I HN -0.110 nan 8.210 nan 0.000 0.436 70 I N 6.779 127.339 120.570 -0.017 0.000 2.512 70 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 70 I C -0.504 175.595 176.117 -0.030 0.000 1.069 70 I CA -0.542 60.769 61.300 0.019 0.000 1.056 70 I CB 1.748 39.732 38.000 -0.026 0.000 1.229 70 I HN 0.298 nan 8.210 nan 0.000 0.429 71 L N 5.699 126.939 121.223 0.027 0.000 2.399 71 L HA 0.528 4.868 4.340 -0.001 0.000 0.265 71 L C 0.206 177.086 176.870 0.016 0.000 1.089 71 L CA 0.012 54.843 54.840 -0.015 0.000 0.802 71 L CB 0.821 42.904 42.059 0.040 0.000 1.180 71 L HN 0.594 nan 8.230 nan 0.000 0.454 72 E N 0.172 120.395 120.200 0.039 0.000 2.335 72 E HA 0.266 4.616 4.350 -0.001 0.000 0.280 72 E C -0.652 175.990 176.600 0.069 0.000 0.918 72 E CA -0.344 56.078 56.400 0.036 0.000 0.765 72 E CB 1.377 31.079 29.700 0.002 0.000 1.218 72 E HN 0.534 nan 8.360 nan 0.000 0.425 73 S N 1.506 117.200 115.700 -0.011 0.000 3.477 73 S HA -0.208 4.261 4.470 -0.001 0.000 0.357 73 S C 1.065 175.578 174.600 -0.145 0.000 1.083 73 S CA 0.951 59.119 58.200 -0.053 0.000 1.042 73 S CB -1.391 61.841 63.200 0.053 0.000 0.911 73 S HN 0.578 nan 8.310 nan 0.000 0.490 74 S N 1.599 117.144 115.700 -0.258 0.000 2.402 74 S HA -0.185 4.285 4.470 -0.001 0.000 0.233 74 S C 1.793 175.917 174.600 -0.792 0.000 1.030 74 S CA 1.466 59.436 58.200 -0.384 0.000 1.003 74 S CB -0.250 62.720 63.200 -0.383 0.000 0.813 74 S HN 0.953 nan 8.310 nan 0.000 0.477 75 D N 1.201 120.934 120.400 -1.112 0.000 2.349 75 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 75 D C 1.001 177.051 176.300 -0.417 0.000 1.029 75 D CA 0.263 53.600 54.000 -1.104 0.000 0.879 75 D CB -0.278 39.982 40.800 -0.901 0.000 0.906 75 D HN 0.444 nan 8.370 nan 0.000 0.528 76 S N -0.327 115.207 115.700 -0.275 0.000 2.690 76 S HA 0.339 4.809 4.470 -0.001 0.000 0.285 76 S C 1.099 175.647 174.600 -0.088 0.000 1.135 76 S CA -0.822 57.302 58.200 -0.127 0.000 1.020 76 S CB 1.567 64.725 63.200 -0.071 0.000 1.159 76 S HN -0.083 nan 8.310 nan 0.000 0.534 77 R N -0.157 120.316 120.500 -0.046 0.000 2.275 77 R HA 0.196 4.535 4.340 -0.001 0.000 0.199 77 R C 0.604 176.878 176.300 -0.044 0.000 0.989 77 R CA 0.393 56.472 56.100 -0.035 0.000 1.016 77 R CB -0.158 30.131 30.300 -0.018 0.000 0.918 77 R HN 0.541 nan 8.270 nan 0.000 0.473 78 R N 1.265 121.740 120.500 -0.042 0.000 2.585 78 R HA 0.268 4.607 4.340 -0.001 0.000 0.278 78 R C -2.757 173.473 176.300 -0.115 0.000 1.663 78 R CA -1.802 54.237 56.100 -0.102 0.000 1.592 78 R CB 1.203 31.453 30.300 -0.084 0.000 1.200 78 R HN -0.122 nan 8.270 nan 0.000 0.611 79 P HA 0.086 nan 4.420 nan 0.000 0.271 79 P C -1.045 176.304 177.300 0.082 0.000 1.216 79 P CA 0.289 63.445 63.100 0.093 0.000 0.776 79 P CB 0.476 32.287 31.700 0.185 0.000 0.881 80 F N 2.247 122.270 119.950 0.121 0.000 2.508 80 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 80 F C -0.102 175.522 175.800 -0.293 0.000 1.090 80 F CA -0.808 57.175 58.000 -0.029 0.000 0.945 80 F CB 1.603 40.564 39.000 -0.065 0.000 1.156 80 F HN 0.079 nan 8.300 nan 0.000 0.463 81 L N 2.265 123.242 121.223 -0.410 0.000 2.381 81 L HA 0.674 5.014 4.340 -0.001 0.000 0.274 81 L C -1.046 175.588 176.870 -0.395 0.000 0.988 81 L CA 0.045 54.425 54.840 -0.767 0.000 0.824 81 L CB 1.779 42.788 42.059 -1.750 0.000 1.263 81 L HN 0.439 nan 8.230 nan 0.000 0.410 82 S N 5.710 121.243 115.700 -0.278 0.000 2.473 82 S HA 0.688 5.157 4.470 -0.001 0.000 0.307 82 S C -0.532 173.951 174.600 -0.195 0.000 1.094 82 S CA -0.382 57.700 58.200 -0.196 0.000 1.070 82 S CB 1.168 64.289 63.200 -0.132 0.000 1.019 82 S HN 0.537 nan 8.310 nan 0.000 0.480 83 I N 3.667 124.117 120.570 -0.200 0.000 2.355 83 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 83 I C -0.498 175.546 176.117 -0.122 0.000 0.999 83 I CA -0.396 60.799 61.300 -0.175 0.000 1.163 83 I CB 1.281 39.134 38.000 -0.244 0.000 1.316 83 I HN 0.411 nan 8.210 nan 0.000 0.454 84 M N 4.713 124.257 119.600 -0.094 0.000 2.471 84 M HA 0.365 4.845 4.480 -0.001 0.000 0.309 84 M C 0.555 176.816 176.300 -0.065 0.000 1.186 84 M CA -0.192 55.064 55.300 -0.074 0.000 1.008 84 M CB 0.556 33.113 32.600 -0.070 0.000 1.551 84 M HN 0.421 nan 8.290 nan 0.000 0.477 85 N N -0.394 118.267 118.700 -0.065 0.000 2.699 85 N HA -0.128 4.612 4.740 -0.001 0.000 0.256 85 N C -1.096 174.382 175.510 -0.054 0.000 0.993 85 N CA 0.187 53.196 53.050 -0.070 0.000 0.759 85 N CB -1.682 36.765 38.487 -0.066 0.000 0.906 85 N HN 0.433 nan 8.380 nan 0.000 0.541 86 V N -0.134 119.753 119.914 -0.045 0.000 2.963 86 V HA 0.131 4.250 4.120 -0.001 0.000 0.306 86 V C 0.911 176.994 176.094 -0.018 0.000 1.077 86 V CA 0.296 62.579 62.300 -0.029 0.000 1.124 86 V CB 1.082 32.888 31.823 -0.027 0.000 0.987 86 V HN 0.164 nan 8.190 nan 0.000 0.487 87 K N 3.153 123.550 120.400 -0.005 0.000 2.443 87 K HA 0.435 4.754 4.320 -0.001 0.000 0.251 87 K C -2.258 174.349 176.600 0.012 0.000 0.972 87 K CA -2.279 54.008 56.287 0.001 0.000 0.833 87 K CB 1.389 33.890 32.500 0.001 0.000 1.317 87 K HN 0.113 nan 8.250 nan 0.000 0.441 88 P HA -0.142 nan 4.420 nan 0.000 0.218 88 P C 0.302 177.615 177.300 0.022 0.000 1.146 88 P CA 1.320 64.429 63.100 0.015 0.000 0.813 88 P CB 0.372 32.079 31.700 0.012 0.000 0.778 89 E N -0.830 119.383 120.200 0.022 0.000 2.401 89 E HA -0.136 4.213 4.350 -0.001 0.000 0.199 89 E C 1.218 177.844 176.600 0.044 0.000 1.023 89 E CA 0.846 57.262 56.400 0.027 0.000 0.859 89 E CB -0.692 29.022 29.700 0.023 0.000 0.780 89 E HN 0.368 nan 8.360 nan 0.000 0.523 90 D N -0.119 120.317 120.400 0.059 0.000 2.350 90 D HA 0.042 4.682 4.640 -0.001 0.000 0.213 90 D C -0.105 176.293 176.300 0.164 0.000 1.031 90 D CA 0.199 54.269 54.000 0.116 0.000 0.861 90 D CB 0.197 41.053 40.800 0.094 0.000 0.926 90 D HN -0.041 nan 8.370 nan 0.000 0.520 91 S N 1.734 117.488 115.700 0.091 0.000 2.546 91 S HA 0.131 4.601 4.470 -0.001 0.000 0.290 91 S C -0.006 174.631 174.600 0.062 0.000 1.262 91 S CA 0.434 58.682 58.200 0.079 0.000 1.083 91 S CB 0.704 63.924 63.200 0.033 0.000 0.859 91 S HN 0.164 nan 8.310 nan 0.000 0.495 92 D N 0.073 120.515 120.400 0.070 0.000 2.940 92 D HA 0.192 4.831 4.640 -0.001 0.000 0.304 92 D C -1.328 174.929 176.300 -0.073 0.000 1.255 92 D CA -0.543 53.438 54.000 -0.032 0.000 0.734 92 D CB 0.333 41.008 40.800 -0.207 0.000 1.261 92 D HN 0.348 nan 8.370 nan 0.000 0.436 93 F N 0.937 120.768 119.950 -0.199 0.000 2.410 93 F HA 0.423 4.950 4.527 -0.000 0.000 0.348 93 F C 0.021 175.609 175.800 -0.354 0.000 1.106 93 F CA 0.013 57.901 58.000 -0.186 0.000 1.163 93 F CB 0.705 39.671 39.000 -0.057 0.000 1.129 93 F HN 0.072 nan 8.300 nan 0.000 0.516 94 Y N 2.996 123.229 120.300 -0.111 0.000 2.393 94 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 94 Y C -0.884 174.944 175.900 -0.119 0.000 0.988 94 Y CA -0.940 57.187 58.100 0.046 0.000 1.078 94 Y CB 1.451 39.960 38.460 0.081 0.000 1.203 94 Y HN 0.325 nan 8.280 nan 0.000 0.453 95 F N 1.878 122.138 119.950 0.515 0.000 2.540 95 F HA 0.550 5.077 4.527 -0.001 0.000 0.317 95 F C -0.072 175.904 175.800 0.294 0.000 1.104 95 F CA -1.258 57.006 58.000 0.441 0.000 0.913 95 F CB 1.156 40.476 39.000 0.533 0.000 1.170 95 F HN 0.554 nan 8.300 nan 0.000 0.450 96 C N 1.172 120.558 119.300 0.142 0.000 2.362 96 C HA 1.002 5.462 4.460 -0.001 0.000 0.363 96 C C -0.027 174.806 174.990 -0.262 0.000 1.220 96 C CA -0.590 58.101 59.018 -0.545 0.000 2.379 96 C CB 0.537 27.595 27.740 -1.136 0.000 2.351 96 C HN 1.138 nan 8.230 nan 0.000 0.582 97 A N 0.737 123.328 122.820 -0.382 0.000 2.604 97 A HA 0.799 5.119 4.320 -0.001 0.000 0.295 97 A C -0.630 176.819 177.584 -0.226 0.000 1.067 97 A CA -0.058 51.745 52.037 -0.390 0.000 0.683 97 A CB 1.365 19.933 19.000 -0.719 0.000 1.281 97 A HN 1.341 nan 8.150 nan 0.000 0.407 98 T N -0.002 114.421 114.554 -0.219 0.000 2.906 98 T HA 0.731 5.081 4.350 -0.001 0.000 0.295 98 T C -0.741 173.885 174.700 -0.124 0.000 1.075 98 T CA 0.190 62.245 62.100 -0.074 0.000 1.005 98 T CB 1.320 70.162 68.868 -0.045 0.000 1.136 98 T HN 1.959 nan 8.240 nan 0.000 0.498 99 V N 0.826 120.711 119.914 -0.047 0.000 3.046 99 V HA 1.088 5.207 4.120 -0.001 0.000 0.316 99 V C 0.347 176.421 176.094 -0.033 0.000 1.104 99 V CA -0.143 62.107 62.300 -0.082 0.000 1.006 99 V CB 1.336 33.092 31.823 -0.112 0.000 1.058 99 V HN 1.088 nan 8.190 nan 0.000 0.440 100 G N 0.735 109.510 108.800 -0.042 0.000 3.214 100 G HA2 0.563 4.522 3.960 -0.001 0.000 0.188 100 G HA3 0.563 4.522 3.960 -0.001 0.000 0.188 100 G C -0.575 174.311 174.900 -0.024 0.000 1.126 100 G CA 0.009 45.095 45.100 -0.023 0.000 0.796 100 G HN 1.109 nan 8.290 nan 0.000 0.631 101 S N 1.704 117.393 115.700 -0.019 0.000 2.222 101 S HA 0.389 4.858 4.470 -0.001 0.000 0.173 101 S C -1.707 172.881 174.600 -0.020 0.000 1.466 101 S CA -0.719 57.469 58.200 -0.018 0.000 1.184 101 S CB 1.077 64.270 63.200 -0.012 0.000 1.168 101 S HN 0.448 nan 8.310 nan 0.000 0.475 102 P HA 0.187 nan 4.420 nan 0.000 0.224 102 P C 0.109 177.383 177.300 -0.043 0.000 1.159 102 P CA -0.069 63.010 63.100 -0.035 0.000 0.824 102 P CB 0.053 31.732 31.700 -0.035 0.000 0.833 103 K N 0.606 120.984 120.400 -0.035 0.000 2.450 103 K HA -0.173 4.147 4.320 -0.001 0.000 0.248 103 K C -0.300 176.266 176.600 -0.058 0.000 1.056 103 K CA 1.044 57.310 56.287 -0.036 0.000 1.120 103 K CB -0.381 32.104 32.500 -0.025 0.000 0.717 103 K HN 0.156 nan 8.250 nan 0.000 0.433 104 M N 4.509 124.077 119.600 -0.052 0.000 2.327 104 M HA 0.458 4.938 4.480 -0.001 0.000 0.298 104 M C -1.657 174.616 176.300 -0.045 0.000 1.065 104 M CA -0.885 54.355 55.300 -0.099 0.000 0.916 104 M CB 1.737 34.283 32.600 -0.090 0.000 1.630 104 M HN 0.238 nan 8.290 nan 0.000 0.442 105 V N 4.652 124.495 119.914 -0.119 0.000 2.588 105 V HA 0.567 4.687 4.120 -0.001 0.000 0.304 105 V C -1.134 174.898 176.094 -0.102 0.000 1.042 105 V CA -0.611 61.679 62.300 -0.017 0.000 0.877 105 V CB 1.896 33.709 31.823 -0.016 0.000 0.996 105 V HN 0.710 nan 8.190 nan 0.000 0.425 106 F N 1.688 121.610 119.950 -0.047 0.000 2.458 106 F HA 0.746 5.273 4.527 0.000 0.000 0.330 106 F C 1.127 176.974 175.800 0.079 0.000 1.082 106 F CA -0.332 57.666 58.000 -0.005 0.000 0.995 106 F CB 1.599 40.556 39.000 -0.072 0.000 1.170 106 F HN 0.633 nan 8.300 nan 0.000 0.478 107 G N -0.015 108.971 108.800 0.311 0.000 2.636 107 G HA2 0.296 4.256 3.960 -0.001 0.000 0.246 107 G HA3 0.296 4.256 3.960 -0.001 0.000 0.246 107 G C 0.855 175.990 174.900 0.392 0.000 1.216 107 G CA -0.047 45.204 45.100 0.252 0.000 0.854 107 G HN 0.790 nan 8.290 nan 0.000 0.572 108 T N -1.753 112.954 114.554 0.256 0.000 3.025 108 T HA 0.329 4.679 4.350 -0.001 0.000 0.270 108 T C 1.352 176.224 174.700 0.286 0.000 1.126 108 T CA 0.924 63.180 62.100 0.260 0.000 1.105 108 T CB -0.610 68.352 68.868 0.156 0.000 0.884 108 T HN 2.291 nan 8.240 nan 0.000 0.522 109 G N -0.353 108.544 108.800 0.162 0.000 2.690 109 G HA2 0.097 4.056 3.960 -0.001 0.000 0.686 109 G HA3 0.097 4.056 3.960 -0.001 0.000 0.686 109 G C -0.620 174.206 174.900 -0.123 0.000 1.277 109 G CA -0.570 44.377 45.100 -0.254 0.000 0.799 109 G HN 0.541 nan 8.290 nan 0.000 0.613 110 T N 1.560 115.985 114.554 -0.215 0.000 2.890 110 T HA 0.477 4.827 4.350 -0.001 0.000 0.295 110 T C 0.070 174.587 174.700 -0.305 0.000 0.993 110 T CA -0.611 61.400 62.100 -0.149 0.000 0.979 110 T CB 1.481 70.331 68.868 -0.029 0.000 0.967 110 T HN 0.691 nan 8.240 nan 0.000 0.441 111 K N 3.985 124.074 120.400 -0.519 0.000 2.284 111 K HA 0.397 4.716 4.320 -0.001 0.000 0.287 111 K C -0.718 175.682 176.600 -0.332 0.000 1.081 111 K CA -0.713 55.088 56.287 -0.811 0.000 0.910 111 K CB 0.400 32.236 32.500 -1.107 0.000 1.088 111 K HN 0.333 nan 8.250 nan 0.000 0.478 112 L N 4.192 125.326 121.223 -0.148 0.000 2.289 112 L HA 0.374 4.714 4.340 -0.001 0.000 0.285 112 L C -1.046 175.802 176.870 -0.036 0.000 1.049 112 L CA 0.409 55.224 54.840 -0.042 0.000 0.804 112 L CB 1.647 43.745 42.059 0.064 0.000 1.195 112 L HN 0.563 nan 8.230 nan 0.000 0.428 113 T N 4.716 119.242 114.554 -0.046 0.000 2.890 113 T HA 0.523 4.873 4.350 -0.001 0.000 0.295 113 T C -0.757 173.933 174.700 -0.017 0.000 0.993 113 T CA -0.467 61.617 62.100 -0.028 0.000 0.979 113 T CB 1.301 70.145 68.868 -0.039 0.000 0.967 113 T HN 0.313 nan 8.240 nan 0.000 0.441 114 V N 3.983 123.896 119.914 -0.001 0.000 2.394 114 V HA 0.662 4.781 4.120 -0.001 0.000 0.282 114 V C 0.735 176.833 176.094 0.007 0.000 1.031 114 V CA -0.522 61.780 62.300 0.003 0.000 0.881 114 V CB 0.925 32.754 31.823 0.009 0.000 0.982 114 V HN 0.936 nan 8.190 nan 0.000 0.451 115 V N 0.000 119.920 119.914 0.010 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 115 V CA 0.000 62.307 62.300 0.012 0.000 1.235 115 V CB 0.000 31.833 31.823 0.016 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556