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 1ipi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYRKGAQAER ELIKLLEKHG FAVVRSAGSK KVDLVAGNGK KYLCIEVKVT DATA SEQUENCE KKDHLYVGKR DMGRLIEFSR RFGGIPVLAV KFLNVGWRFI EVSPKIEKFV DATA SEQUENCE FTPSSGVSLE VLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.326 0.000 1.302 2 Y N -0.676 119.617 120.300 -0.012 0.000 2.813 2 Y HA -0.096 4.454 4.550 0.000 0.000 0.028 2 Y C -0.429 175.464 175.900 -0.012 0.000 2.124 2 Y CA -0.481 57.612 58.100 -0.011 0.000 1.204 2 Y CB -0.302 38.154 38.460 -0.007 0.000 1.889 2 Y HN 0.808 nan 8.280 nan 0.000 0.285 3 R N 3.164 123.756 120.500 0.154 0.000 2.801 3 R HA 0.116 4.456 4.340 0.000 0.000 0.273 3 R C 1.285 177.619 176.300 0.055 0.000 1.080 3 R CA 0.046 56.189 56.100 0.072 0.000 1.197 3 R CB 0.331 30.656 30.300 0.041 0.000 1.109 3 R HN 0.622 nan 8.270 nan 0.000 0.535 4 K N 0.039 120.455 120.400 0.028 0.000 2.280 4 K HA -0.063 4.257 4.320 0.000 0.000 0.202 4 K C 1.151 177.751 176.600 0.001 0.000 1.047 4 K CA 1.583 57.877 56.287 0.012 0.000 0.942 4 K CB 0.055 32.557 32.500 0.003 0.000 0.739 4 K HN 0.688 nan 8.250 nan 0.000 0.457 5 G N 0.534 109.337 108.800 0.005 0.000 3.314 5 G HA2 0.243 4.204 3.960 0.000 0.000 0.238 5 G HA3 0.243 4.204 3.960 0.000 0.000 0.238 5 G C 1.306 176.213 174.900 0.011 0.000 1.184 5 G CA 0.195 45.296 45.100 0.002 0.000 0.806 5 G HN 0.347 nan 8.290 nan 0.000 0.536 6 A N 0.593 123.416 122.820 0.003 0.000 1.927 6 A HA -0.255 4.066 4.320 0.000 0.000 0.220 6 A C 2.145 179.708 177.584 -0.036 0.000 1.185 6 A CA 2.128 54.153 52.037 -0.020 0.000 0.639 6 A CB -0.391 18.557 19.000 -0.088 0.000 0.820 6 A HN 0.486 nan 8.150 nan 0.000 0.451 7 Q N -0.812 118.969 119.800 -0.032 0.000 2.050 7 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 7 Q C 2.255 178.278 176.000 0.037 0.000 0.980 7 Q CA 1.598 57.391 55.803 -0.016 0.000 0.840 7 Q CB -0.364 28.363 28.738 -0.017 0.000 0.898 7 Q HN 0.621 nan 8.270 nan 0.000 0.424 8 A N 0.980 123.838 122.820 0.065 0.000 1.883 8 A HA -0.259 4.061 4.320 0.000 0.000 0.217 8 A C 1.801 179.502 177.584 0.195 0.000 1.186 8 A CA 1.809 53.947 52.037 0.168 0.000 0.624 8 A CB -0.670 18.415 19.000 0.142 0.000 0.822 8 A HN 0.568 nan 8.150 nan 0.000 0.444 9 E N -0.460 119.802 120.200 0.104 0.000 2.070 9 E HA -0.239 4.111 4.350 0.000 0.000 0.197 9 E C 2.341 178.948 176.600 0.011 0.000 1.004 9 E CA 1.443 57.872 56.400 0.049 0.000 0.805 9 E CB -0.241 29.476 29.700 0.029 0.000 0.744 9 E HN 0.548 nan 8.360 nan 0.000 0.451 10 R N 0.692 121.198 120.500 0.012 0.000 2.083 10 R HA -0.199 4.142 4.340 0.000 0.000 0.237 10 R C 2.460 178.760 176.300 -0.000 0.000 1.137 10 R CA 1.521 57.619 56.100 -0.004 0.000 0.951 10 R CB -0.400 29.890 30.300 -0.018 0.000 0.851 10 R HN 0.302 nan 8.270 nan 0.000 0.434 11 E N 0.970 121.195 120.200 0.041 0.000 2.085 11 E HA -0.229 4.121 4.350 0.000 0.000 0.194 11 E C 1.992 178.562 176.600 -0.049 0.000 0.994 11 E CA 1.124 57.561 56.400 0.061 0.000 0.801 11 E CB -0.016 29.802 29.700 0.196 0.000 0.743 11 E HN 0.134 nan 8.360 nan 0.000 0.453 12 L N 1.131 122.258 121.223 -0.159 0.000 2.017 12 L HA -0.125 4.215 4.340 0.000 0.000 0.208 12 L C 2.198 178.913 176.870 -0.258 0.000 1.073 12 L CA 1.515 56.094 54.840 -0.435 0.000 0.745 12 L CB -0.430 41.284 42.059 -0.576 0.000 0.894 12 L HN 0.245 nan 8.230 nan 0.000 0.432 13 I N -0.385 120.097 120.570 -0.148 0.000 2.248 13 I HA -0.329 3.841 4.170 0.000 0.000 0.248 13 I C 2.293 178.371 176.117 -0.066 0.000 1.107 13 I CA 1.121 62.364 61.300 -0.095 0.000 1.373 13 I CB -0.476 37.497 38.000 -0.046 0.000 1.055 13 I HN 0.274 nan 8.210 nan 0.000 0.418 14 K N 0.243 120.611 120.400 -0.053 0.000 2.062 14 K HA -0.090 4.231 4.320 0.000 0.000 0.205 14 K C 2.079 178.672 176.600 -0.012 0.000 1.051 14 K CA 1.142 57.418 56.287 -0.018 0.000 0.941 14 K CB -0.539 31.960 32.500 -0.002 0.000 0.719 14 K HN 0.185 nan 8.250 nan 0.000 0.440 15 L N 0.923 122.110 121.223 -0.061 0.000 1.989 15 L HA -0.182 4.158 4.340 0.000 0.000 0.211 15 L C 2.345 179.210 176.870 -0.009 0.000 1.071 15 L CA 1.296 56.111 54.840 -0.042 0.000 0.749 15 L CB -0.957 40.986 42.059 -0.193 0.000 0.890 15 L HN 0.035 nan 8.230 nan 0.000 0.431 16 L N -0.601 120.535 121.223 -0.145 0.000 2.012 16 L HA -0.208 4.132 4.340 0.000 0.000 0.210 16 L C 2.546 179.461 176.870 0.076 0.000 1.073 16 L CA 1.590 56.336 54.840 -0.157 0.000 0.748 16 L CB -1.000 40.898 42.059 -0.269 0.000 0.891 16 L HN 0.367 nan 8.230 nan 0.000 0.431 17 E N -0.732 119.504 120.200 0.061 0.000 2.118 17 E HA -0.275 4.075 4.350 0.000 0.000 0.195 17 E C 2.122 178.782 176.600 0.099 0.000 0.992 17 E CA 1.075 57.530 56.400 0.091 0.000 0.804 17 E CB -0.148 29.579 29.700 0.045 0.000 0.741 17 E HN 0.356 nan 8.360 nan 0.000 0.458 18 K N 0.564 121.025 120.400 0.102 0.000 2.281 18 K HA -0.169 4.151 4.320 0.000 0.000 0.203 18 K C 0.565 177.159 176.600 -0.010 0.000 1.046 18 K CA 1.170 57.490 56.287 0.054 0.000 0.938 18 K CB 0.001 32.543 32.500 0.069 0.000 0.737 18 K HN 0.198 nan 8.250 nan 0.000 0.458 19 H N -1.278 117.824 119.070 0.053 0.000 2.524 19 H HA 0.230 4.786 4.556 0.000 0.000 0.299 19 H C 0.540 175.961 175.328 0.154 0.000 1.074 19 H CA 0.481 56.587 56.048 0.097 0.000 1.115 19 H CB 0.898 30.716 29.762 0.094 0.000 1.522 19 H HN 0.432 nan 8.280 nan 0.000 0.543 20 G N -0.185 108.702 108.800 0.144 0.000 2.136 20 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 20 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 20 G C -0.108 174.749 174.900 -0.072 0.000 0.989 20 G CA -0.251 44.858 45.100 0.015 0.000 0.682 20 G HN 0.303 nan 8.290 nan 0.000 0.522 21 F N 0.873 120.809 119.950 -0.024 0.000 2.425 21 F HA 0.711 5.238 4.527 0.000 0.000 0.331 21 F C 0.698 176.480 175.800 -0.030 0.000 1.085 21 F CA -0.153 57.820 58.000 -0.045 0.000 1.028 21 F CB 1.900 40.858 39.000 -0.071 0.000 1.177 21 F HN 0.274 nan 8.300 nan 0.000 0.487 22 A N 2.500 125.398 122.820 0.130 0.000 2.301 22 A HA 0.799 5.119 4.320 0.000 0.000 0.312 22 A C -1.177 176.481 177.584 0.122 0.000 1.182 22 A CA -0.507 51.586 52.037 0.093 0.000 0.826 22 A CB 0.789 19.825 19.000 0.060 0.000 1.134 22 A HN 0.546 nan 8.150 nan 0.000 0.501 23 V N 2.317 122.279 119.914 0.080 0.000 2.888 23 V HA 0.647 4.767 4.120 0.000 0.000 0.309 23 V C -0.406 175.709 176.094 0.036 0.000 1.114 23 V CA -0.561 61.770 62.300 0.053 0.000 0.940 23 V CB 1.797 33.628 31.823 0.013 0.000 1.021 23 V HN 1.204 nan 8.190 nan 0.000 0.426 24 V N 1.404 121.333 119.914 0.026 0.000 2.735 24 V HA 0.791 4.911 4.120 0.000 0.000 0.310 24 V C -0.546 175.547 176.094 -0.003 0.000 1.061 24 V CA -0.993 61.320 62.300 0.022 0.000 0.913 24 V CB 1.827 33.671 31.823 0.036 0.000 1.005 24 V HN 0.995 nan 8.190 nan 0.000 0.428 25 R N 2.838 123.342 120.500 0.007 0.000 2.407 25 R HA 0.661 5.002 4.340 0.000 0.000 0.303 25 R C 0.257 176.550 176.300 -0.011 0.000 0.981 25 R CA 0.141 56.240 56.100 -0.002 0.000 0.905 25 R CB 1.660 31.983 30.300 0.038 0.000 1.099 25 R HN 1.131 nan 8.270 nan 0.000 0.459 26 S N 2.933 118.607 115.700 -0.043 0.000 2.549 26 S HA 0.207 4.677 4.470 0.000 0.000 0.279 26 S C 0.996 175.566 174.600 -0.050 0.000 1.321 26 S CA -0.248 57.919 58.200 -0.056 0.000 1.054 26 S CB 1.741 64.879 63.200 -0.103 0.000 0.899 26 S HN 0.769 nan 8.310 nan 0.000 0.497 27 A N 3.681 126.465 122.820 -0.059 0.000 1.935 27 A HA 0.424 4.745 4.320 0.000 0.000 0.214 27 A C 1.285 178.815 177.584 -0.091 0.000 1.178 27 A CA 0.650 52.628 52.037 -0.098 0.000 0.640 27 A CB -0.993 17.951 19.000 -0.094 0.000 0.825 27 A HN 1.063 nan 8.150 nan 0.000 0.447 28 G N -1.761 107.001 108.800 -0.063 0.000 2.502 28 G HA2 0.447 4.407 3.960 0.000 0.000 0.305 28 G HA3 0.447 4.407 3.960 0.000 0.000 0.305 28 G C -0.008 174.858 174.900 -0.057 0.000 1.190 28 G CA 0.088 45.156 45.100 -0.053 0.000 0.933 28 G HN 0.117 nan 8.290 nan 0.000 0.503 29 S N -0.642 115.029 115.700 -0.047 0.000 2.581 29 S HA 0.209 4.680 4.470 0.000 0.000 0.245 29 S C 0.946 175.516 174.600 -0.051 0.000 1.115 29 S CA -0.433 57.736 58.200 -0.051 0.000 1.093 29 S CB 0.279 63.458 63.200 -0.035 0.000 0.853 29 S HN 0.588 nan 8.310 nan 0.000 0.479 30 K N 0.312 120.682 120.400 -0.050 0.000 2.374 30 K HA 0.233 4.554 4.320 0.000 0.000 0.202 30 K C 0.805 177.373 176.600 -0.053 0.000 1.040 30 K CA -0.016 56.250 56.287 -0.035 0.000 1.085 30 K CB 0.543 33.040 32.500 -0.005 0.000 0.873 30 K HN 0.033 nan 8.250 nan 0.000 0.539 31 K N 0.644 120.966 120.400 -0.130 0.000 4.493 31 K HA 0.288 4.608 4.320 0.000 0.000 0.206 31 K C 0.756 177.111 176.600 -0.409 0.000 1.105 31 K CA 0.023 56.132 56.287 -0.297 0.000 1.928 31 K CB -0.376 31.877 32.500 -0.412 0.000 2.779 31 K HN -0.043 nan 8.250 nan 0.000 0.614 32 V N -0.431 119.132 119.914 -0.586 0.000 3.046 32 V HA 0.400 4.520 4.120 0.000 0.000 0.316 32 V C 0.348 176.266 176.094 -0.293 0.000 1.104 32 V CA -0.693 61.345 62.300 -0.436 0.000 1.006 32 V CB 1.865 33.355 31.823 -0.555 0.000 1.058 32 V HN 0.348 nan 8.190 nan 0.000 0.440 33 D N 1.016 121.300 120.400 -0.193 0.000 2.123 33 D HA 0.143 4.783 4.640 0.000 0.000 0.200 33 D C 0.450 176.678 176.300 -0.121 0.000 0.976 33 D CA 1.701 55.626 54.000 -0.124 0.000 0.831 33 D CB 0.116 40.871 40.800 -0.076 0.000 0.974 33 D HN 0.504 nan 8.370 nan 0.000 0.469 34 L N -0.277 120.859 121.223 -0.145 0.000 2.393 34 L HA 0.517 4.858 4.340 0.000 0.000 0.260 34 L C -0.963 175.810 176.870 -0.163 0.000 1.002 34 L CA -0.909 53.855 54.840 -0.127 0.000 0.818 34 L CB 3.276 45.271 42.059 -0.107 0.000 1.369 34 L HN -0.389 nan 8.230 nan 0.000 0.412 35 V N 1.124 120.962 119.914 -0.126 0.000 2.525 35 V HA 0.820 4.940 4.120 0.000 0.000 0.299 35 V C -0.375 175.705 176.094 -0.023 0.000 1.034 35 V CA -0.346 61.873 62.300 -0.134 0.000 0.863 35 V CB 1.697 33.413 31.823 -0.179 0.000 0.999 35 V HN 0.888 nan 8.190 nan 0.000 0.423 36 A N 3.340 126.171 122.820 0.018 0.000 2.430 36 A HA 1.071 5.391 4.320 0.000 0.000 0.300 36 A C -0.066 177.690 177.584 0.286 0.000 1.124 36 A CA -0.241 51.872 52.037 0.126 0.000 0.766 36 A CB 2.222 21.224 19.000 0.003 0.000 1.328 36 A HN 1.423 nan 8.150 nan 0.000 0.424 37 G N -0.089 108.928 108.800 0.362 0.000 2.702 37 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 37 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 37 G C -0.773 174.014 174.900 -0.189 0.000 1.463 37 G CA 0.030 45.212 45.100 0.137 0.000 0.890 37 G HN 1.160 nan 8.290 nan 0.000 0.534 38 N N -0.224 118.095 118.700 -0.635 0.000 2.184 38 N HA 0.301 5.042 4.740 0.000 0.000 0.234 38 N C 1.276 176.494 175.510 -0.486 0.000 1.282 38 N CA 0.839 53.412 53.050 -0.795 0.000 0.877 38 N CB 0.959 38.485 38.487 -1.602 0.000 1.184 38 N HN 1.931 nan 8.380 nan 0.000 0.510 39 G N 0.931 109.480 108.800 -0.420 0.000 2.258 39 G HA2 -0.319 3.642 3.960 0.000 0.000 0.233 39 G HA3 -0.319 3.642 3.960 0.000 0.000 0.233 39 G C 0.902 175.672 174.900 -0.217 0.000 1.006 39 G CA 0.571 45.541 45.100 -0.217 0.000 0.620 39 G HN 0.446 nan 8.290 nan 0.000 0.511 40 K N -0.420 119.773 120.400 -0.345 0.000 2.353 40 K HA 0.274 4.594 4.320 0.000 0.000 0.206 40 K C 0.934 177.397 176.600 -0.229 0.000 1.191 40 K CA 0.347 56.518 56.287 -0.193 0.000 0.897 40 K CB 0.678 33.101 32.500 -0.129 0.000 1.283 40 K HN 0.191 nan 8.250 nan 0.000 0.477 41 K N 0.672 120.886 120.400 -0.310 0.000 2.164 41 K HA 0.286 4.606 4.320 0.000 0.000 0.258 41 K C -1.595 174.822 176.600 -0.305 0.000 0.951 41 K CA -0.548 55.657 56.287 -0.136 0.000 0.844 41 K CB 0.940 33.487 32.500 0.080 0.000 1.099 41 K HN -0.123 nan 8.250 nan 0.000 0.435 42 Y N 3.686 124.101 120.300 0.191 0.000 2.338 42 Y HA 0.372 4.922 4.550 0.000 0.000 0.333 42 Y C -0.584 175.403 175.900 0.145 0.000 0.968 42 Y CA -0.806 57.427 58.100 0.221 0.000 1.123 42 Y CB 1.454 40.080 38.460 0.276 0.000 1.165 42 Y HN 0.278 nan 8.280 nan 0.000 0.452 43 L N 3.230 124.564 121.223 0.184 0.000 2.329 43 L HA 0.658 4.999 4.340 0.000 0.000 0.279 43 L C -0.911 175.938 176.870 -0.037 0.000 1.014 43 L CA -0.713 54.143 54.840 0.026 0.000 0.814 43 L CB 1.669 43.651 42.059 -0.129 0.000 1.257 43 L HN 0.619 nan 8.230 nan 0.000 0.424 44 C N 4.387 123.656 119.300 -0.052 0.000 2.316 44 C HA 0.630 5.090 4.460 0.000 0.000 0.324 44 C C 0.079 175.007 174.990 -0.104 0.000 1.226 44 C CA -0.680 58.271 59.018 -0.112 0.000 1.450 44 C CB -0.067 27.657 27.740 -0.027 0.000 2.123 44 C HN 0.534 nan 8.230 nan 0.000 0.454 45 I N 2.371 122.859 120.570 -0.137 0.000 2.530 45 I HA 0.498 4.668 4.170 0.000 0.000 0.297 45 I C -0.257 175.794 176.117 -0.109 0.000 1.011 45 I CA -0.364 60.874 61.300 -0.104 0.000 1.107 45 I CB 1.763 39.706 38.000 -0.095 0.000 1.285 45 I HN 0.505 nan 8.210 nan 0.000 0.436 46 E N 4.875 125.027 120.200 -0.080 0.000 2.158 46 E HA 0.534 4.884 4.350 0.000 0.000 0.271 46 E C -1.593 174.988 176.600 -0.033 0.000 0.911 46 E CA -0.552 55.801 56.400 -0.079 0.000 0.767 46 E CB 1.633 31.275 29.700 -0.096 0.000 1.120 46 E HN 0.342 nan 8.360 nan 0.000 0.405 47 V N 4.521 124.428 119.914 -0.012 0.000 2.435 47 V HA 0.578 4.699 4.120 0.000 0.000 0.290 47 V C -0.183 175.920 176.094 0.015 0.000 1.030 47 V CA -0.706 61.626 62.300 0.052 0.000 0.881 47 V CB 1.465 33.343 31.823 0.092 0.000 0.983 47 V HN 0.628 nan 8.190 nan 0.000 0.445 48 K N 2.269 122.665 120.400 -0.006 0.000 2.480 48 K HA 0.887 5.208 4.320 0.000 0.000 0.258 48 K C -1.413 175.061 176.600 -0.210 0.000 0.990 48 K CA -0.578 55.647 56.287 -0.103 0.000 0.857 48 K CB 2.525 34.940 32.500 -0.141 0.000 1.384 48 K HN 0.607 nan 8.250 nan 0.000 0.446 49 V N -2.166 117.601 119.914 -0.244 0.000 2.777 49 V HA 0.835 4.956 4.120 0.000 0.000 0.306 49 V C -0.882 175.040 176.094 -0.286 0.000 1.112 49 V CA -0.572 61.526 62.300 -0.336 0.000 0.917 49 V CB 1.561 33.229 31.823 -0.259 0.000 1.018 49 V HN 0.695 nan 8.190 nan 0.000 0.426 50 T N 1.997 116.349 114.554 -0.337 0.000 2.868 50 T HA 0.511 4.861 4.350 0.000 0.000 0.306 50 T C 0.166 174.771 174.700 -0.159 0.000 1.224 50 T CA -0.431 61.529 62.100 -0.234 0.000 1.012 50 T CB 2.450 71.165 68.868 -0.255 0.000 1.221 50 T HN 0.856 nan 8.240 nan 0.000 0.499 51 K N 0.740 121.082 120.400 -0.097 0.000 2.352 51 K HA 0.246 4.567 4.320 0.000 0.000 0.194 51 K C 0.716 177.315 176.600 -0.001 0.000 1.038 51 K CA 0.150 56.408 56.287 -0.048 0.000 1.023 51 K CB 0.388 32.861 32.500 -0.044 0.000 0.840 51 K HN 0.388 nan 8.250 nan 0.000 0.519 52 K N 1.380 121.773 120.400 -0.012 0.000 2.273 52 K HA 0.000 4.320 4.320 0.000 0.000 0.240 52 K C 0.574 177.266 176.600 0.153 0.000 1.056 52 K CA 0.148 56.453 56.287 0.031 0.000 0.910 52 K CB 0.319 32.748 32.500 -0.120 0.000 1.196 52 K HN 0.049 nan 8.250 nan 0.000 0.509 53 D N 0.112 120.646 120.400 0.222 0.000 2.402 53 D HA -0.024 4.616 4.640 0.000 0.000 0.216 53 D C -0.243 176.259 176.300 0.336 0.000 1.128 53 D CA 0.028 54.161 54.000 0.222 0.000 0.833 53 D CB 0.082 40.946 40.800 0.108 0.000 0.971 53 D HN 0.601 nan 8.370 nan 0.000 0.503 54 H N -1.688 117.530 119.070 0.246 0.000 3.046 54 H HA 0.641 5.197 4.556 0.000 0.000 0.361 54 H C -2.046 173.422 175.328 0.235 0.000 1.235 54 H CA -1.089 55.113 56.048 0.256 0.000 1.146 54 H CB 1.369 31.217 29.762 0.143 0.000 1.859 54 H HN 0.010 nan 8.280 nan 0.000 0.548 55 L N 1.955 123.299 121.223 0.202 0.000 2.472 55 L HA 0.440 4.780 4.340 0.000 0.000 0.260 55 L C -2.009 174.997 176.870 0.226 0.000 0.963 55 L CA -0.754 54.140 54.840 0.089 0.000 0.829 55 L CB 2.301 44.366 42.059 0.011 0.000 1.348 55 L HN 0.712 nan 8.230 nan 0.000 0.408 56 Y N 4.155 124.502 120.300 0.079 0.000 2.341 56 Y HA 0.768 5.318 4.550 0.000 0.000 0.337 56 Y C -1.066 174.903 175.900 0.115 0.000 1.014 56 Y CA -0.422 57.741 58.100 0.106 0.000 1.111 56 Y CB 1.582 40.087 38.460 0.076 0.000 1.194 56 Y HN 0.421 nan 8.280 nan 0.000 0.462 57 V N 5.574 125.393 119.914 -0.159 0.000 2.656 57 V HA 0.540 4.660 4.120 0.000 0.000 0.307 57 V C 0.362 176.393 176.094 -0.105 0.000 1.051 57 V CA -0.794 61.500 62.300 -0.010 0.000 0.893 57 V CB 1.643 33.510 31.823 0.073 0.000 0.999 57 V HN 1.014 nan 8.190 nan 0.000 0.426 58 G N 2.087 110.915 108.800 0.047 0.000 2.491 58 G HA2 0.214 4.174 3.960 0.000 0.000 0.242 58 G HA3 0.214 4.174 3.960 0.000 0.000 0.242 58 G C 0.647 175.541 174.900 -0.011 0.000 1.266 58 G CA -0.206 44.947 45.100 0.089 0.000 0.844 58 G HN 0.802 nan 8.290 nan 0.000 0.571 59 K N 0.630 121.080 120.400 0.084 0.000 2.009 59 K HA -0.188 4.132 4.320 0.000 0.000 0.210 59 K C 2.640 179.211 176.600 -0.048 0.000 1.049 59 K CA 1.616 57.945 56.287 0.070 0.000 0.929 59 K CB -0.076 32.531 32.500 0.179 0.000 0.714 59 K HN 0.485 nan 8.250 nan 0.000 0.440 60 R N 1.602 122.102 120.500 -0.000 0.000 2.136 60 R HA -0.216 4.124 4.340 0.000 0.000 0.242 60 R C 1.736 177.999 176.300 -0.061 0.000 1.131 60 R CA 2.489 58.581 56.100 -0.013 0.000 0.937 60 R CB -0.575 29.730 30.300 0.007 0.000 0.863 60 R HN 0.237 nan 8.270 nan 0.000 0.435 61 D N -0.608 119.742 120.400 -0.083 0.000 2.104 61 D HA -0.185 4.455 4.640 0.000 0.000 0.194 61 D C 1.907 178.096 176.300 -0.186 0.000 0.994 61 D CA 1.566 55.499 54.000 -0.113 0.000 0.830 61 D CB -0.156 40.584 40.800 -0.100 0.000 0.959 61 D HN 0.270 nan 8.370 nan 0.000 0.452 62 M N 0.303 119.700 119.600 -0.340 0.000 2.175 62 M HA -0.013 4.467 4.480 0.000 0.000 0.264 62 M C 2.404 178.514 176.300 -0.316 0.000 1.063 62 M CA 0.968 55.954 55.300 -0.523 0.000 1.119 62 M CB -1.477 30.283 32.600 -1.400 0.000 1.377 62 M HN 0.001 nan 8.290 nan 0.000 0.415 63 G N 0.019 108.695 108.800 -0.208 0.000 2.440 63 G HA2 -0.255 3.706 3.960 0.000 0.000 0.218 63 G HA3 -0.255 3.706 3.960 0.000 0.000 0.218 63 G C 1.795 176.685 174.900 -0.016 0.000 1.154 63 G CA 0.987 46.057 45.100 -0.050 0.000 0.767 63 G HN 0.443 nan 8.290 nan 0.000 0.552 64 R N -0.231 120.251 120.500 -0.030 0.000 2.083 64 R HA -0.058 4.283 4.340 0.000 0.000 0.237 64 R C 2.484 178.805 176.300 0.034 0.000 1.137 64 R CA 1.578 57.683 56.100 0.009 0.000 0.951 64 R CB -0.447 29.842 30.300 -0.018 0.000 0.851 64 R HN 0.349 nan 8.270 nan 0.000 0.434 65 L N 1.292 122.498 121.223 -0.028 0.000 1.989 65 L HA -0.161 4.180 4.340 0.000 0.000 0.211 65 L C 2.120 179.034 176.870 0.072 0.000 1.071 65 L CA 1.765 56.597 54.840 -0.013 0.000 0.749 65 L CB -0.432 41.580 42.059 -0.078 0.000 0.890 65 L HN 0.264 nan 8.230 nan 0.000 0.431 66 I N -0.361 120.237 120.570 0.046 0.000 2.142 66 I HA -0.293 3.877 4.170 0.000 0.000 0.240 66 I C 2.533 178.711 176.117 0.102 0.000 1.078 66 I CA 1.620 62.968 61.300 0.079 0.000 1.343 66 I CB -0.496 37.551 38.000 0.078 0.000 1.046 66 I HN 0.411 nan 8.210 nan 0.000 0.405 67 E N 1.443 121.701 120.200 0.097 0.000 2.085 67 E HA -0.302 4.048 4.350 0.000 0.000 0.194 67 E C 2.063 178.729 176.600 0.110 0.000 0.994 67 E CA 1.770 58.224 56.400 0.090 0.000 0.801 67 E CB -0.613 29.136 29.700 0.081 0.000 0.743 67 E HN 0.425 nan 8.360 nan 0.000 0.453 68 F N 0.798 120.762 119.950 0.023 0.000 2.075 68 F HA -0.125 4.403 4.527 0.000 0.000 0.297 68 F C 2.389 178.232 175.800 0.073 0.000 1.113 68 F CA 1.931 59.953 58.000 0.037 0.000 1.218 68 F CB -0.662 38.336 39.000 -0.004 0.000 0.984 68 F HN 0.011 nan 8.300 nan 0.000 0.472 69 S N 0.107 115.998 115.700 0.318 0.000 2.370 69 S HA -0.244 4.227 4.470 0.000 0.000 0.226 69 S C 1.979 176.666 174.600 0.145 0.000 1.033 69 S CA 1.436 59.777 58.200 0.236 0.000 1.011 69 S CB -0.421 62.884 63.200 0.175 0.000 0.852 69 S HN 0.281 nan 8.310 nan 0.000 0.457 70 R N 1.573 122.129 120.500 0.093 0.000 2.073 70 R HA 0.014 4.354 4.340 0.000 0.000 0.234 70 R C 2.380 178.687 176.300 0.012 0.000 1.134 70 R CA 1.659 57.792 56.100 0.055 0.000 0.952 70 R CB -0.331 29.997 30.300 0.046 0.000 0.850 70 R HN 0.340 nan 8.270 nan 0.000 0.433 71 R N -1.161 119.318 120.500 -0.034 0.000 2.092 71 R HA -0.118 4.222 4.340 0.000 0.000 0.231 71 R C 2.070 178.296 176.300 -0.124 0.000 1.119 71 R CA 1.562 57.605 56.100 -0.094 0.000 0.970 71 R CB -0.403 29.813 30.300 -0.141 0.000 0.864 71 R HN 0.309 nan 8.270 nan 0.000 0.440 72 F N 0.204 119.975 119.950 -0.298 0.000 2.146 72 F HA 0.096 4.623 4.527 0.000 0.000 0.298 72 F C 1.079 176.780 175.800 -0.164 0.000 1.096 72 F CA 1.925 59.758 58.000 -0.277 0.000 1.275 72 F CB 0.170 38.986 39.000 -0.305 0.000 1.008 72 F HN 0.278 nan 8.300 nan 0.000 0.480 73 G N 0.178 109.050 108.800 0.120 0.000 2.288 73 G HA2 0.132 4.092 3.960 0.000 0.000 0.205 73 G HA3 0.132 4.092 3.960 0.000 0.000 0.205 73 G C 0.011 175.061 174.900 0.250 0.000 1.071 73 G CA -0.160 44.967 45.100 0.046 0.000 0.788 73 G HN 0.904 nan 8.290 nan 0.000 0.491 74 G N -1.012 107.998 108.800 0.349 0.000 2.642 74 G HA2 0.722 4.682 3.960 0.000 0.000 0.293 74 G HA3 0.722 4.682 3.960 0.000 0.000 0.293 74 G C -0.337 174.684 174.900 0.202 0.000 1.341 74 G CA -1.106 44.198 45.100 0.341 0.000 0.916 74 G HN 0.633 nan 8.290 nan 0.000 0.474 75 I N 2.238 122.903 120.570 0.157 0.000 2.371 75 I HA 0.234 4.404 4.170 0.000 0.000 0.290 75 I C -1.784 174.374 176.117 0.069 0.000 1.028 75 I CA -1.792 59.568 61.300 0.100 0.000 1.345 75 I CB 1.852 39.894 38.000 0.071 0.000 1.407 75 I HN 0.150 nan 8.210 nan 0.000 0.501 76 P HA 0.110 nan 4.420 nan 0.000 0.274 76 P C -0.714 176.599 177.300 0.023 0.000 1.291 76 P CA 0.063 63.192 63.100 0.048 0.000 0.815 76 P CB 0.664 32.404 31.700 0.066 0.000 0.897 77 V N 5.652 125.565 119.914 -0.002 0.000 2.495 77 V HA 0.298 4.418 4.120 0.000 0.000 0.298 77 V C 0.215 176.300 176.094 -0.016 0.000 1.031 77 V CA -0.906 61.394 62.300 0.001 0.000 0.871 77 V CB 1.993 33.820 31.823 0.007 0.000 0.988 77 V HN 0.362 nan 8.190 nan 0.000 0.432 78 L N 4.899 126.097 121.223 -0.041 0.000 2.272 78 L HA 0.856 5.197 4.340 0.000 0.000 0.289 78 L C 0.233 177.089 176.870 -0.023 0.000 1.032 78 L CA -0.169 54.619 54.840 -0.087 0.000 0.810 78 L CB 1.015 42.937 42.059 -0.228 0.000 1.205 78 L HN 0.751 nan 8.230 nan 0.000 0.422 79 A N 5.693 128.539 122.820 0.043 0.000 2.258 79 A HA 0.716 5.036 4.320 0.000 0.000 0.316 79 A C -1.008 176.608 177.584 0.053 0.000 1.279 79 A CA -0.497 51.607 52.037 0.111 0.000 0.876 79 A CB 0.699 19.875 19.000 0.294 0.000 1.170 79 A HN 0.536 nan 8.150 nan 0.000 0.520 80 V N 3.308 123.137 119.914 -0.142 0.000 2.448 80 V HA 0.352 4.472 4.120 0.000 0.000 0.295 80 V C 0.255 175.957 176.094 -0.653 0.000 1.025 80 V CA -0.709 61.329 62.300 -0.437 0.000 0.859 80 V CB 1.716 33.112 31.823 -0.711 0.000 0.988 80 V HN 0.871 nan 8.190 nan 0.000 0.431 81 K N 5.016 124.851 120.400 -0.942 0.000 2.244 81 K HA 0.394 4.714 4.320 0.000 0.000 0.263 81 K C -1.120 175.052 176.600 -0.713 0.000 1.103 81 K CA -0.446 55.128 56.287 -1.189 0.000 0.966 81 K CB 0.089 31.571 32.500 -1.696 0.000 1.429 81 K HN 0.490 nan 8.250 nan 0.000 0.434 82 F N 4.690 124.400 119.950 -0.400 0.000 2.466 82 F HA 0.122 4.649 4.527 0.000 0.000 0.363 82 F C 0.902 176.557 175.800 -0.241 0.000 1.109 82 F CA -0.537 57.314 58.000 -0.248 0.000 1.161 82 F CB 0.487 39.389 39.000 -0.162 0.000 1.117 82 F HN 0.292 nan 8.300 nan 0.000 0.539 83 L N 4.664 125.835 121.223 -0.086 0.000 3.240 83 L HA -0.069 4.271 4.340 0.000 0.000 0.241 83 L C 1.160 178.009 176.870 -0.035 0.000 1.473 83 L CA 0.543 55.327 54.840 -0.092 0.000 1.114 83 L CB -0.864 41.138 42.059 -0.096 0.000 1.479 83 L HN 0.799 nan 8.230 nan 0.000 0.451 84 N N -1.559 117.131 118.700 -0.017 0.000 2.476 84 N HA -0.112 4.628 4.740 0.000 0.000 0.316 84 N C 0.981 176.483 175.510 -0.014 0.000 0.663 84 N CA 0.640 53.684 53.050 -0.010 0.000 0.597 84 N CB 0.252 38.739 38.487 0.000 0.000 2.414 84 N HN 0.144 nan 8.380 nan 0.000 1.255 85 V N 0.705 120.612 119.914 -0.011 0.000 2.685 85 V HA 0.487 4.607 4.120 0.000 0.000 0.244 85 V C 0.906 176.993 176.094 -0.010 0.000 1.054 85 V CA 2.073 64.352 62.300 -0.035 0.000 1.076 85 V CB -0.087 31.666 31.823 -0.117 0.000 0.725 85 V HN 0.637 nan 8.190 nan 0.000 0.467 86 G N -1.466 107.330 108.800 -0.006 0.000 2.353 86 G HA2 -0.135 3.825 3.960 0.000 0.000 0.615 86 G HA3 -0.135 3.825 3.960 0.000 0.000 0.615 86 G C -1.163 173.716 174.900 -0.036 0.000 1.280 86 G CA -0.454 44.629 45.100 -0.029 0.000 1.000 86 G HN 0.381 nan 8.290 nan 0.000 0.516 87 W N 0.970 122.237 121.300 -0.054 0.000 2.264 87 W HA 0.617 5.277 4.660 0.000 0.000 0.331 87 W C 0.941 177.210 176.519 -0.416 0.000 1.364 87 W CA 0.047 57.234 57.345 -0.265 0.000 1.253 87 W CB 0.591 29.875 29.460 -0.293 0.000 1.215 87 W HN 0.306 nan 8.180 nan 0.000 0.561 88 R N 3.212 123.559 120.500 -0.255 0.000 2.561 88 R HA 0.421 4.762 4.340 0.000 0.000 0.297 88 R C -1.513 174.478 176.300 -0.515 0.000 0.969 88 R CA -1.404 54.559 56.100 -0.228 0.000 0.879 88 R CB 1.187 31.591 30.300 0.175 0.000 1.178 88 R HN 0.302 nan 8.270 nan 0.000 0.445 89 F N 3.402 123.412 119.950 0.100 0.000 2.426 89 F HA 0.543 5.070 4.527 0.000 0.000 0.348 89 F C 0.529 176.320 175.800 -0.015 0.000 1.124 89 F CA -0.676 57.336 58.000 0.020 0.000 1.008 89 F CB 1.194 40.179 39.000 -0.025 0.000 1.139 89 F HN 0.203 nan 8.300 nan 0.000 0.452 90 I N 2.313 122.917 120.570 0.056 0.000 2.389 90 I HA 0.251 4.421 4.170 0.000 0.000 0.288 90 I C -0.289 175.816 176.117 -0.019 0.000 0.999 90 I CA -0.708 60.571 61.300 -0.035 0.000 1.129 90 I CB 1.848 39.683 38.000 -0.274 0.000 1.288 90 I HN 0.587 nan 8.210 nan 0.000 0.444 91 E N 7.015 127.235 120.200 0.033 0.000 2.105 91 E HA 0.325 4.676 4.350 0.000 0.000 0.285 91 E C -0.568 176.077 176.600 0.074 0.000 1.055 91 E CA -0.677 55.752 56.400 0.048 0.000 0.843 91 E CB 0.988 30.723 29.700 0.059 0.000 1.067 91 E HN 0.516 nan 8.360 nan 0.000 0.398 92 V N 2.167 122.133 119.914 0.087 0.000 2.834 92 V HA 0.511 4.631 4.120 0.000 0.000 0.301 92 V C 0.068 176.283 176.094 0.202 0.000 1.066 92 V CA -0.620 61.799 62.300 0.198 0.000 1.052 92 V CB 1.476 33.446 31.823 0.244 0.000 1.021 92 V HN 0.570 nan 8.190 nan 0.000 0.480 93 S N 3.100 118.951 115.700 0.251 0.000 2.536 93 S HA 0.651 5.121 4.470 0.000 0.000 0.298 93 S C -1.713 173.021 174.600 0.223 0.000 1.083 93 S CA -1.401 56.909 58.200 0.183 0.000 0.995 93 S CB 2.184 65.456 63.200 0.120 0.000 1.058 93 S HN 0.779 nan 8.310 nan 0.000 0.488 94 P HA 0.079 nan 4.420 nan 0.000 0.237 94 P C 0.498 177.867 177.300 0.115 0.000 1.178 94 P CA 0.522 63.728 63.100 0.176 0.000 0.766 94 P CB 0.067 31.841 31.700 0.123 0.000 0.876 95 K N -0.305 120.139 120.400 0.072 0.000 2.366 95 K HA 0.099 4.419 4.320 0.000 0.000 0.198 95 K C 1.077 177.652 176.600 -0.042 0.000 1.044 95 K CA 0.150 56.450 56.287 0.021 0.000 0.973 95 K CB -0.142 32.369 32.500 0.019 0.000 0.767 95 K HN 0.244 nan 8.250 nan 0.000 0.475 96 I N 1.497 122.010 120.570 -0.095 0.000 2.556 96 I HA -0.084 4.087 4.170 0.000 0.000 0.284 96 I C 1.591 177.441 176.117 -0.444 0.000 1.114 96 I CA 0.226 61.319 61.300 -0.344 0.000 1.418 96 I CB 0.958 38.592 38.000 -0.610 0.000 1.394 96 I HN 0.184 nan 8.210 nan 0.000 0.552 97 E N 5.564 125.543 120.200 -0.368 0.000 2.057 97 E HA 0.072 4.422 4.350 0.000 0.000 0.190 97 E C 0.166 176.587 176.600 -0.298 0.000 0.969 97 E CA 0.675 56.932 56.400 -0.239 0.000 0.812 97 E CB 0.503 30.123 29.700 -0.132 0.000 0.777 97 E HN 0.463 nan 8.360 nan 0.000 0.455 98 K N 0.581 120.749 120.400 -0.387 0.000 2.358 98 K HA 0.237 4.557 4.320 0.000 0.000 0.260 98 K C -1.362 174.884 176.600 -0.589 0.000 0.956 98 K CA -0.574 55.516 56.287 -0.328 0.000 0.834 98 K CB 1.250 33.666 32.500 -0.141 0.000 1.102 98 K HN -0.008 nan 8.250 nan 0.000 0.431 99 F N 2.901 122.619 119.950 -0.386 0.000 2.567 99 F HA 0.169 4.697 4.527 0.000 0.000 0.352 99 F C 0.145 175.494 175.800 -0.753 0.000 1.229 99 F CA -0.564 57.157 58.000 -0.465 0.000 1.228 99 F CB 0.618 39.601 39.000 -0.028 0.000 1.568 99 F HN 0.067 nan 8.300 nan 0.000 0.634 100 V N 4.347 123.692 119.914 -0.950 0.000 2.588 100 V HA 0.671 4.791 4.120 0.000 0.000 0.304 100 V C -1.084 174.537 176.094 -0.789 0.000 1.042 100 V CA -0.699 61.277 62.300 -0.540 0.000 0.877 100 V CB 1.509 33.238 31.823 -0.156 0.000 0.996 100 V HN 0.367 nan 8.190 nan 0.000 0.425 101 F N 2.788 122.817 119.950 0.132 0.000 2.650 101 F HA 0.858 5.385 4.527 0.000 0.000 0.320 101 F C 0.361 176.300 175.800 0.231 0.000 1.091 101 F CA -0.461 57.633 58.000 0.157 0.000 0.962 101 F CB 2.303 41.401 39.000 0.163 0.000 1.363 101 F HN 0.581 nan 8.300 nan 0.000 0.482 102 T N -2.698 112.078 114.554 0.370 0.000 2.887 102 T HA 0.456 4.806 4.350 0.000 0.000 0.292 102 T C -2.412 172.279 174.700 -0.014 0.000 1.087 102 T CA -2.105 60.092 62.100 0.162 0.000 1.009 102 T CB 2.262 71.163 68.868 0.054 0.000 1.203 102 T HN 0.288 nan 8.240 nan 0.000 0.518 103 P HA -0.086 nan 4.420 nan 0.000 0.215 103 P C 1.594 178.815 177.300 -0.131 0.000 1.153 103 P CA 1.111 63.929 63.100 -0.470 0.000 0.853 103 P CB -0.232 31.062 31.700 -0.677 0.000 0.788 104 S N -0.227 115.419 115.700 -0.089 0.000 2.493 104 S HA -0.072 4.398 4.470 0.000 0.000 0.243 104 S C 1.993 176.615 174.600 0.037 0.000 0.991 104 S CA 1.118 59.306 58.200 -0.020 0.000 0.957 104 S CB -0.779 62.411 63.200 -0.017 0.000 0.756 104 S HN 0.251 nan 8.310 nan 0.000 0.521 105 S N 0.361 116.113 115.700 0.086 0.000 2.461 105 S HA 0.166 4.637 4.470 0.000 0.000 0.228 105 S C 1.123 175.794 174.600 0.118 0.000 1.005 105 S CA 0.535 58.831 58.200 0.159 0.000 0.942 105 S CB 0.093 63.497 63.200 0.340 0.000 0.776 105 S HN 0.618 nan 8.310 nan 0.000 0.514 106 G N 0.615 109.465 108.800 0.082 0.000 3.075 106 G HA2 0.671 4.631 3.960 0.000 0.000 0.253 106 G HA3 0.671 4.631 3.960 0.000 0.000 0.253 106 G C -0.694 174.252 174.900 0.077 0.000 1.353 106 G CA -0.283 44.862 45.100 0.076 0.000 1.051 106 G HN 0.343 nan 8.290 nan 0.000 0.553 107 V N -2.569 117.416 119.914 0.119 0.000 3.158 107 V HA 0.874 4.995 4.120 0.000 0.000 0.311 107 V C 0.351 176.574 176.094 0.215 0.000 1.181 107 V CA -0.172 62.206 62.300 0.130 0.000 1.054 107 V CB 1.146 33.038 31.823 0.116 0.000 1.085 107 V HN 1.295 nan 8.190 nan 0.000 0.446 108 S N 0.392 116.207 115.700 0.191 0.000 2.614 108 S HA 0.373 4.843 4.470 0.000 0.000 0.265 108 S C 1.012 175.803 174.600 0.318 0.000 1.303 108 S CA -0.037 58.315 58.200 0.254 0.000 1.000 108 S CB 0.928 64.218 63.200 0.151 0.000 0.935 108 S HN 1.057 nan 8.310 nan 0.000 0.551 109 L N 0.194 121.629 121.223 0.353 0.000 2.012 109 L HA -0.152 4.188 4.340 0.000 0.000 0.210 109 L C 2.853 179.613 176.870 -0.183 0.000 1.073 109 L CA 2.409 57.194 54.840 -0.093 0.000 0.748 109 L CB -0.607 41.338 42.059 -0.190 0.000 0.891 109 L HN 0.977 nan 8.230 nan 0.000 0.431 110 E N -0.276 119.894 120.200 -0.050 0.000 2.023 110 E HA -0.211 4.139 4.350 0.000 0.000 0.196 110 E C 1.984 178.585 176.600 0.002 0.000 1.003 110 E CA 2.097 58.495 56.400 -0.004 0.000 0.809 110 E CB -0.490 29.249 29.700 0.065 0.000 0.755 110 E HN 0.294 nan 8.360 nan 0.000 0.449 111 V N 0.765 120.697 119.914 0.032 0.000 2.370 111 V HA -0.260 3.860 4.120 0.000 0.000 0.252 111 V C 2.358 178.459 176.094 0.011 0.000 1.068 111 V CA 1.737 64.057 62.300 0.034 0.000 1.061 111 V CB -0.647 31.210 31.823 0.058 0.000 0.656 111 V HN 0.357 nan 8.190 nan 0.000 0.455 112 L N -0.370 120.838 121.223 -0.024 0.000 2.721 112 L HA -0.054 4.287 4.340 0.000 0.000 0.241 112 L C 1.828 178.648 176.870 -0.084 0.000 1.168 112 L CA 1.178 55.970 54.840 -0.080 0.000 0.866 112 L CB -0.872 41.050 42.059 -0.229 0.000 0.996 112 L HN 0.236 nan 8.230 nan 0.000 0.451 113 L N -0.610 120.590 121.223 -0.037 0.000 1.997 113 L HA -0.199 4.141 4.340 0.000 0.000 0.227 113 L C 1.380 178.263 176.870 0.021 0.000 1.087 113 L CA 1.662 56.507 54.840 0.007 0.000 0.797 113 L CB -0.919 41.157 42.059 0.028 0.000 0.902 113 L HN 0.554 nan 8.230 nan 0.000 0.441 114 G N 0.000 108.810 108.800 0.017 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 114 G CA 0.000 45.115 45.100 0.025 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925