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 3liv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.218 177.300 -0.137 0.000 1.155 1 P CA 0.000 62.952 63.100 -0.246 0.000 0.800 1 P CB 0.000 31.590 31.700 -0.184 0.000 0.726 2 V N 1.264 121.131 119.914 -0.080 0.000 2.385 2 V HA 0.342 4.462 4.120 -0.001 0.000 0.269 2 V C 0.418 176.504 176.094 -0.014 0.000 1.043 2 V CA -0.289 61.990 62.300 -0.035 0.000 0.906 2 V CB 0.432 32.244 31.823 -0.019 0.000 0.995 2 V HN 0.271 nan 8.190 nan 0.000 0.467 3 I N 7.322 127.893 120.570 0.001 0.000 2.330 3 I HA 0.353 4.522 4.170 -0.001 0.000 0.286 3 I C -1.976 174.152 176.117 0.018 0.000 1.025 3 I CA -1.654 59.654 61.300 0.013 0.000 1.197 3 I CB 1.324 39.338 38.000 0.022 0.000 1.358 3 I HN 0.455 nan 8.210 nan 0.000 0.467 4 P HA 0.301 nan 4.420 nan 0.000 0.270 4 P C -0.836 176.472 177.300 0.012 0.000 1.223 4 P CA -0.256 62.853 63.100 0.015 0.000 0.785 4 P CB 0.732 32.439 31.700 0.012 0.000 0.923 5 L N 1.775 123.002 121.223 0.007 0.000 2.341 5 L HA 0.579 4.918 4.340 -0.001 0.000 0.278 5 L C -0.319 176.551 176.870 0.000 0.000 1.005 5 L CA -0.379 54.463 54.840 0.004 0.000 0.818 5 L CB 1.730 43.789 42.059 -0.001 0.000 1.259 5 L HN 0.346 nan 8.230 nan 0.000 0.418 6 D N 3.839 124.239 120.400 0.001 0.000 2.861 6 D HA 0.236 4.875 4.640 -0.001 0.000 0.216 6 D C -2.116 174.185 176.300 0.001 0.000 1.323 6 D CA -1.168 52.833 54.000 0.001 0.000 0.917 6 D CB 2.819 43.622 40.800 0.005 0.000 1.582 6 D HN 0.141 nan 8.370 nan 0.000 0.576 7 P HA 0.034 nan 4.420 nan 0.000 0.223 7 P C 0.821 178.122 177.300 0.002 0.000 1.151 7 P CA 0.424 63.523 63.100 -0.002 0.000 0.787 7 P CB 0.361 32.059 31.700 -0.004 0.000 0.788 8 A N -0.225 122.597 122.820 0.005 0.000 2.195 8 A HA 0.097 4.416 4.320 -0.001 0.000 0.210 8 A C 1.175 178.766 177.584 0.011 0.000 1.165 8 A CA 0.088 52.130 52.037 0.008 0.000 0.806 8 A CB -0.213 18.792 19.000 0.008 0.000 0.847 8 A HN 0.126 nan 8.150 nan 0.000 0.482 9 R N 1.010 121.516 120.500 0.011 0.000 2.320 9 R HA 0.345 4.684 4.340 -0.001 0.000 0.319 9 R C -0.891 175.417 176.300 0.014 0.000 0.969 9 R CA -0.596 55.513 56.100 0.015 0.000 0.857 9 R CB 1.309 31.618 30.300 0.015 0.000 1.160 9 R HN 0.291 nan 8.270 nan 0.000 0.491 10 R N 3.274 123.784 120.500 0.017 0.000 2.538 10 R HA 0.051 4.390 4.340 -0.001 0.000 0.282 10 R C -1.939 174.373 176.300 0.020 0.000 1.009 10 R CA -1.126 54.983 56.100 0.015 0.000 1.063 10 R CB 0.055 30.366 30.300 0.019 0.000 0.945 10 R HN 0.326 nan 8.270 nan 0.000 0.414 11 P HA 0.058 nan 4.420 nan 0.000 0.279 11 P C -0.446 176.874 177.300 0.033 0.000 1.318 11 P CA -0.168 62.947 63.100 0.025 0.000 0.819 11 P CB 0.851 32.564 31.700 0.021 0.000 0.927 12 V N 2.327 122.265 119.914 0.040 0.000 3.046 12 V HA 0.725 4.845 4.120 -0.001 0.000 0.316 12 V C -0.388 175.739 176.094 0.056 0.000 1.104 12 V CA -1.199 61.129 62.300 0.046 0.000 1.006 12 V CB 2.615 34.465 31.823 0.045 0.000 1.058 12 V HN 0.440 nan 8.190 nan 0.000 0.440 13 I N 0.647 121.250 120.570 0.055 0.000 2.913 13 I HA 0.520 4.690 4.170 -0.001 0.000 0.302 13 I C -1.029 175.107 176.117 0.032 0.000 1.246 13 I CA -0.854 60.481 61.300 0.058 0.000 1.010 13 I CB 2.396 40.443 38.000 0.077 0.000 1.259 13 I HN 0.677 nan 8.210 nan 0.000 0.434 14 K N 5.233 125.644 120.400 0.018 0.000 2.227 14 K HA 0.669 4.988 4.320 -0.001 0.000 0.280 14 K C -0.833 175.748 176.600 -0.033 0.000 1.041 14 K CA -0.381 55.906 56.287 -0.001 0.000 0.905 14 K CB 1.628 34.128 32.500 -0.001 0.000 1.068 14 K HN 0.602 nan 8.250 nan 0.000 0.470 15 A N 2.854 125.656 122.820 -0.030 0.000 2.386 15 A HA 0.315 4.634 4.320 -0.001 0.000 0.311 15 A C -0.790 176.766 177.584 -0.046 0.000 1.068 15 A CA -0.674 51.332 52.037 -0.053 0.000 0.743 15 A CB 1.338 20.316 19.000 -0.036 0.000 1.258 15 A HN 0.665 nan 8.150 nan 0.000 0.429 16 Q N 1.877 121.640 119.800 -0.061 0.000 2.360 16 Q HA 0.504 4.843 4.340 -0.001 0.000 0.254 16 Q C -1.425 174.543 176.000 -0.052 0.000 0.975 16 Q CA -0.247 55.525 55.803 -0.052 0.000 0.912 16 Q CB 1.032 29.737 28.738 -0.055 0.000 1.212 16 Q HN 0.539 nan 8.270 nan 0.000 0.452 17 V N 4.202 124.084 119.914 -0.053 0.000 2.370 17 V HA 0.149 4.268 4.120 -0.001 0.000 0.283 17 V C -0.364 175.676 176.094 -0.090 0.000 1.023 17 V CA -0.665 61.595 62.300 -0.067 0.000 0.857 17 V CB 1.569 33.350 31.823 -0.069 0.000 0.985 17 V HN 0.665 nan 8.190 nan 0.000 0.443 18 D N 3.432 123.783 120.400 -0.081 0.000 2.443 18 D HA 0.202 4.842 4.640 -0.001 0.000 0.221 18 D C 1.376 177.609 176.300 -0.112 0.000 1.097 18 D CA -0.120 53.830 54.000 -0.084 0.000 0.865 18 D CB 1.672 42.444 40.800 -0.047 0.000 1.034 18 D HN 0.664 nan 8.370 nan 0.000 0.511 19 T N 0.489 114.917 114.554 -0.210 0.000 3.035 19 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 19 T C 0.927 175.579 174.700 -0.081 0.000 1.109 19 T CA 0.470 62.409 62.100 -0.269 0.000 1.119 19 T CB -0.292 68.127 68.868 -0.749 0.000 0.900 19 T HN 0.624 nan 8.240 nan 0.000 0.503 20 Q N 0.198 119.963 119.800 -0.059 0.000 2.481 20 Q HA -0.200 4.139 4.340 -0.001 0.000 0.258 20 Q C 0.879 176.881 176.000 0.004 0.000 0.961 20 Q CA 1.243 57.039 55.803 -0.012 0.000 1.121 20 Q CB -2.812 25.933 28.738 0.012 0.000 1.503 20 Q HN 0.893 nan 8.270 nan 0.000 0.544 21 T N -4.332 110.211 114.554 -0.018 0.000 3.004 21 T HA 0.372 4.721 4.350 -0.001 0.000 0.266 21 T C 0.381 175.059 174.700 -0.036 0.000 0.986 21 T CA 0.548 62.657 62.100 0.014 0.000 0.902 21 T CB 0.791 69.729 68.868 0.117 0.000 1.118 21 T HN 0.477 nan 8.240 nan 0.000 0.522 22 S N 0.143 115.795 115.700 -0.079 0.000 2.656 22 S HA 0.386 4.856 4.470 -0.001 0.000 0.265 22 S C -1.409 173.147 174.600 -0.073 0.000 1.132 22 S CA -1.129 56.989 58.200 -0.137 0.000 0.819 22 S CB 0.253 63.352 63.200 -0.168 0.000 1.119 22 S HN 0.240 nan 8.310 nan 0.000 0.476 23 H N 1.663 120.707 119.070 -0.044 0.000 3.140 23 H HA 0.230 4.785 4.556 -0.001 0.000 0.316 23 H C -2.391 172.899 175.328 -0.063 0.000 0.986 23 H CA -0.283 55.739 56.048 -0.045 0.000 1.397 23 H CB -0.808 28.933 29.762 -0.034 0.000 1.377 23 H HN 0.363 nan 8.280 nan 0.000 0.585 24 P HA 0.070 nan 4.420 nan 0.000 0.267 24 P C -0.149 177.149 177.300 -0.002 0.000 1.200 24 P CA 0.390 63.487 63.100 -0.006 0.000 0.772 24 P CB 0.776 32.466 31.700 -0.016 0.000 0.855 25 K N 0.900 121.283 120.400 -0.029 0.000 2.464 25 K HA 0.415 4.735 4.320 -0.001 0.000 0.253 25 K C -0.702 175.881 176.600 -0.027 0.000 0.933 25 K CA -0.679 55.595 56.287 -0.021 0.000 0.801 25 K CB 1.870 34.358 32.500 -0.021 0.000 1.271 25 K HN 0.231 nan 8.250 nan 0.000 0.430 26 T N 3.261 117.803 114.554 -0.020 0.000 2.780 26 T HA 0.427 4.776 4.350 -0.001 0.000 0.294 26 T C 0.239 174.934 174.700 -0.008 0.000 0.949 26 T CA -0.363 61.725 62.100 -0.019 0.000 1.074 26 T CB -0.123 68.734 68.868 -0.019 0.000 0.910 26 T HN 0.486 nan 8.240 nan 0.000 0.501 27 I N -0.081 120.486 120.570 -0.004 0.000 3.042 27 I HA 0.692 4.861 4.170 -0.001 0.000 0.310 27 I C -0.373 175.755 176.117 0.019 0.000 1.117 27 I CA -1.459 59.848 61.300 0.012 0.000 1.003 27 I CB 2.182 40.194 38.000 0.019 0.000 1.228 27 I HN 0.404 nan 8.210 nan 0.000 0.443 28 E N 2.659 122.879 120.200 0.032 0.000 2.229 28 E HA 0.673 5.022 4.350 -0.001 0.000 0.283 28 E C -0.998 175.635 176.600 0.055 0.000 1.030 28 E CA -0.552 55.872 56.400 0.040 0.000 0.836 28 E CB 1.226 30.953 29.700 0.044 0.000 1.068 28 E HN 0.863 nan 8.360 nan 0.000 0.401 29 A N 4.453 127.304 122.820 0.050 0.000 2.414 29 A HA 0.467 4.786 4.320 -0.001 0.000 0.306 29 A C -1.328 176.288 177.584 0.053 0.000 1.054 29 A CA -0.857 51.216 52.037 0.060 0.000 0.724 29 A CB 1.219 20.250 19.000 0.052 0.000 1.267 29 A HN 0.672 nan 8.150 nan 0.000 0.418 30 L N 2.024 123.278 121.223 0.053 0.000 2.380 30 L HA 0.466 4.805 4.340 -0.001 0.000 0.273 30 L C -0.661 176.224 176.870 0.025 0.000 1.138 30 L CA 0.139 54.999 54.840 0.032 0.000 0.832 30 L CB 0.286 42.352 42.059 0.012 0.000 1.124 30 L HN 0.567 nan 8.230 nan 0.000 0.454 31 L N 5.155 126.393 121.223 0.025 0.000 2.260 31 L HA 0.349 4.689 4.340 -0.001 0.000 0.289 31 L C -0.606 176.269 176.870 0.009 0.000 1.057 31 L CA -0.149 54.706 54.840 0.025 0.000 0.811 31 L CB 0.724 42.806 42.059 0.039 0.000 1.184 31 L HN 0.598 nan 8.230 nan 0.000 0.429 32 D N 1.475 121.876 120.400 0.001 0.000 2.375 32 D HA 0.089 4.728 4.640 -0.001 0.000 0.259 32 D C 1.135 177.426 176.300 -0.016 0.000 1.235 32 D CA -0.362 53.628 54.000 -0.017 0.000 0.924 32 D CB 1.341 42.120 40.800 -0.035 0.000 1.143 32 D HN 0.558 nan 8.370 nan 0.000 0.529 33 T N -0.433 114.114 114.554 -0.011 0.000 3.025 33 T HA -0.002 4.347 4.350 -0.001 0.000 0.270 33 T C 1.650 176.338 174.700 -0.020 0.000 1.126 33 T CA 0.861 62.955 62.100 -0.009 0.000 1.105 33 T CB 0.062 68.928 68.868 -0.004 0.000 0.884 33 T HN 0.292 nan 8.240 nan 0.000 0.522 34 G N 0.483 109.265 108.800 -0.031 0.000 2.939 34 G HA2 0.502 4.461 3.960 -0.001 0.000 0.210 34 G HA3 0.502 4.461 3.960 -0.001 0.000 0.210 34 G C 0.491 175.361 174.900 -0.049 0.000 1.160 34 G CA 0.025 45.101 45.100 -0.039 0.000 0.770 34 G HN 0.800 nan 8.290 nan 0.000 0.543 35 A N 0.677 123.467 122.820 -0.050 0.000 2.252 35 A HA 0.500 4.819 4.320 -0.001 0.000 0.309 35 A C 0.751 178.308 177.584 -0.046 0.000 1.285 35 A CA -0.437 51.563 52.037 -0.061 0.000 0.900 35 A CB 0.656 19.617 19.000 -0.064 0.000 1.157 35 A HN 0.050 nan 8.150 nan 0.000 0.536 36 D N 1.364 121.733 120.400 -0.051 0.000 2.178 36 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 36 D C 0.544 176.825 176.300 -0.033 0.000 0.980 36 D CA 1.746 55.723 54.000 -0.038 0.000 0.842 36 D CB 0.065 40.839 40.800 -0.043 0.000 0.948 36 D HN 0.655 nan 8.370 nan 0.000 0.472 37 M N -0.249 119.323 119.600 -0.046 0.000 2.378 37 M HA 0.198 4.677 4.480 -0.001 0.000 0.289 37 M C -1.109 175.173 176.300 -0.029 0.000 1.136 37 M CA -0.394 54.886 55.300 -0.034 0.000 0.917 37 M CB 2.313 34.888 32.600 -0.042 0.000 1.669 37 M HN -0.329 nan 8.290 nan 0.000 0.461 38 T N 2.860 117.415 114.554 0.000 0.000 2.940 38 T HA 0.316 4.665 4.350 -0.001 0.000 0.309 38 T C -0.570 174.156 174.700 0.043 0.000 1.056 38 T CA -0.229 61.885 62.100 0.023 0.000 1.137 38 T CB 0.364 69.254 68.868 0.036 0.000 0.976 38 T HN 0.458 nan 8.240 nan 0.000 0.547 39 V N 4.806 124.766 119.914 0.076 0.000 2.417 39 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 39 V C -0.362 175.852 176.094 0.200 0.000 1.024 39 V CA -0.881 61.512 62.300 0.156 0.000 0.861 39 V CB 1.429 33.381 31.823 0.215 0.000 0.985 39 V HN 0.662 nan 8.190 nan 0.000 0.436 40 I N 6.344 127.058 120.570 0.241 0.000 2.474 40 I HA 0.515 4.684 4.170 -0.001 0.000 0.294 40 I C -2.563 173.730 176.117 0.293 0.000 1.005 40 I CA -3.087 58.356 61.300 0.240 0.000 1.113 40 I CB 2.031 40.183 38.000 0.252 0.000 1.289 40 I HN 0.374 nan 8.210 nan 0.000 0.436 41 P HA 0.271 nan 4.420 nan 0.000 0.271 41 P C 1.304 178.753 177.300 0.249 0.000 1.216 41 P CA -0.167 63.038 63.100 0.175 0.000 0.776 41 P CB 1.185 32.946 31.700 0.101 0.000 0.881 42 I N 2.536 123.211 120.570 0.175 0.000 2.423 42 I HA -0.322 3.847 4.170 -0.001 0.000 0.254 42 I C 1.857 178.131 176.117 0.263 0.000 1.151 42 I CA 1.419 62.853 61.300 0.223 0.000 1.421 42 I CB -0.159 37.841 38.000 -0.000 0.000 1.079 42 I HN 0.377 nan 8.210 nan 0.000 0.431 43 A N 0.521 123.418 122.820 0.129 0.000 2.084 43 A HA -0.166 4.153 4.320 -0.001 0.000 0.221 43 A C 1.972 179.590 177.584 0.058 0.000 1.161 43 A CA 1.280 53.360 52.037 0.072 0.000 0.653 43 A CB -0.775 18.241 19.000 0.028 0.000 0.802 43 A HN 0.560 nan 8.150 nan 0.000 0.457 44 L N -1.537 119.710 121.223 0.039 0.000 2.627 44 L HA 0.224 4.563 4.340 -0.001 0.000 0.232 44 L C -0.408 176.253 176.870 -0.349 0.000 1.150 44 L CA -0.207 54.535 54.840 -0.163 0.000 0.917 44 L CB -0.457 41.447 42.059 -0.259 0.000 1.104 44 L HN 0.247 nan 8.230 nan 0.000 0.445 45 F N -0.629 119.312 119.950 -0.015 0.000 2.561 45 F HA 0.343 4.870 4.527 -0.001 0.000 0.321 45 F C 0.915 176.696 175.800 -0.031 0.000 1.065 45 F CA -1.004 56.985 58.000 -0.019 0.000 0.934 45 F CB 1.559 40.551 39.000 -0.013 0.000 1.215 45 F HN -0.170 nan 8.300 nan 0.000 0.471 46 S N -0.125 115.667 115.700 0.154 0.000 2.576 46 S HA 0.110 4.580 4.470 -0.001 0.000 0.276 46 S C 0.778 175.421 174.600 0.071 0.000 1.339 46 S CA -0.479 57.761 58.200 0.068 0.000 1.039 46 S CB 1.188 64.407 63.200 0.030 0.000 0.902 46 S HN 0.618 nan 8.310 nan 0.000 0.516 47 S N 2.362 118.081 115.700 0.031 0.000 2.440 47 S HA -0.126 4.343 4.470 -0.001 0.000 0.238 47 S C 1.493 176.097 174.600 0.006 0.000 1.010 47 S CA 1.212 59.420 58.200 0.013 0.000 0.972 47 S CB -0.608 62.592 63.200 -0.000 0.000 0.774 47 S HN 0.775 nan 8.310 nan 0.000 0.501 48 N N 1.546 120.253 118.700 0.011 0.000 2.223 48 N HA -0.045 4.695 4.740 -0.001 0.000 0.185 48 N C 0.638 176.152 175.510 0.007 0.000 1.016 48 N CA 1.030 54.084 53.050 0.006 0.000 0.863 48 N CB -0.735 37.757 38.487 0.008 0.000 0.983 48 N HN 0.556 nan 8.380 nan 0.000 0.429 49 T N 0.407 114.972 114.554 0.020 0.000 2.851 49 T HA 0.359 4.708 4.350 -0.001 0.000 0.298 49 T C -2.521 172.166 174.700 -0.022 0.000 0.977 49 T CA -1.618 60.493 62.100 0.020 0.000 1.126 49 T CB 1.003 69.918 68.868 0.078 0.000 0.916 49 T HN -0.062 nan 8.240 nan 0.000 0.529 50 P HA 0.329 nan 4.420 nan 0.000 0.266 50 P C -0.800 176.464 177.300 -0.061 0.000 1.215 50 P CA -0.142 62.938 63.100 -0.032 0.000 0.763 50 P CB 0.291 31.983 31.700 -0.014 0.000 0.806 51 L N 3.139 124.311 121.223 -0.085 0.000 2.370 51 L HA 0.495 4.834 4.340 -0.001 0.000 0.266 51 L C 0.325 177.155 176.870 -0.066 0.000 1.002 51 L CA -1.077 53.697 54.840 -0.111 0.000 0.818 51 L CB 2.203 44.147 42.059 -0.191 0.000 1.325 51 L HN 0.182 nan 8.230 nan 0.000 0.418 52 K N 1.818 122.188 120.400 -0.049 0.000 2.183 52 K HA 0.320 4.639 4.320 -0.001 0.000 0.274 52 K C -0.671 175.921 176.600 -0.013 0.000 1.009 52 K CA -0.832 55.441 56.287 -0.024 0.000 0.888 52 K CB 0.839 33.333 32.500 -0.011 0.000 1.078 52 K HN 0.397 nan 8.250 nan 0.000 0.459 53 N N 1.635 120.332 118.700 -0.005 0.000 2.407 53 N HA 0.001 4.740 4.740 -0.001 0.000 0.250 53 N C -0.278 175.248 175.510 0.026 0.000 1.236 53 N CA 0.621 53.677 53.050 0.011 0.000 0.879 53 N CB 0.988 39.481 38.487 0.009 0.000 1.088 53 N HN 0.504 nan 8.380 nan 0.000 0.450 54 T N -0.349 114.236 114.554 0.051 0.000 2.889 54 T HA 0.290 4.639 4.350 -0.001 0.000 0.315 54 T C -1.110 173.645 174.700 0.091 0.000 1.291 54 T CA -0.527 61.610 62.100 0.062 0.000 1.028 54 T CB 1.207 70.112 68.868 0.061 0.000 1.235 54 T HN 0.300 nan 8.240 nan 0.000 0.491 55 S N 1.840 117.584 115.700 0.073 0.000 2.451 55 S HA 0.773 5.242 4.470 -0.001 0.000 0.301 55 S C -0.948 173.702 174.600 0.083 0.000 1.116 55 S CA -0.469 57.782 58.200 0.085 0.000 1.093 55 S CB 0.721 63.955 63.200 0.056 0.000 1.017 55 S HN 0.555 nan 8.310 nan 0.000 0.482 56 V N 6.004 125.993 119.914 0.125 0.000 2.531 56 V HA 0.460 4.579 4.120 -0.001 0.000 0.301 56 V C -0.426 175.717 176.094 0.082 0.000 1.034 56 V CA -0.736 61.614 62.300 0.084 0.000 0.865 56 V CB 1.766 33.643 31.823 0.090 0.000 0.995 56 V HN 0.791 nan 8.190 nan 0.000 0.424 57 L N 4.562 125.802 121.223 0.027 0.000 2.264 57 L HA 0.858 5.198 4.340 -0.001 0.000 0.289 57 L C 0.417 177.289 176.870 0.003 0.000 1.044 57 L CA 0.239 55.093 54.840 0.022 0.000 0.807 57 L CB 1.139 43.202 42.059 0.008 0.000 1.192 57 L HN 0.840 nan 8.230 nan 0.000 0.425 58 G N 1.660 110.470 108.800 0.017 0.000 2.708 58 G HA2 0.461 4.421 3.960 -0.001 0.000 0.289 58 G HA3 0.461 4.421 3.960 -0.001 0.000 0.289 58 G C 0.445 175.343 174.900 -0.004 0.000 1.416 58 G CA 0.074 45.169 45.100 -0.007 0.000 0.829 58 G HN 0.730 nan 8.290 nan 0.000 0.480 59 A N -0.535 122.270 122.820 -0.025 0.000 1.954 59 A HA -0.050 4.269 4.320 -0.001 0.000 0.222 59 A C 2.377 179.959 177.584 -0.003 0.000 1.199 59 A CA 2.910 54.935 52.037 -0.021 0.000 0.657 59 A CB -0.952 18.026 19.000 -0.036 0.000 0.823 59 A HN 1.717 nan 8.150 nan 0.000 0.463 60 G N -1.943 106.862 108.800 0.008 0.000 2.956 60 G HA2 0.466 4.425 3.960 -0.001 0.000 0.207 60 G HA3 0.466 4.425 3.960 -0.001 0.000 0.207 60 G C 0.968 175.880 174.900 0.021 0.000 1.162 60 G CA 0.752 45.863 45.100 0.019 0.000 0.796 60 G HN 1.768 nan 8.290 nan 0.000 0.527 61 G N -0.744 108.069 108.800 0.021 0.000 2.500 61 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.209 61 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.209 61 G C -0.545 174.378 174.900 0.039 0.000 1.283 61 G CA -0.168 44.946 45.100 0.024 0.000 0.960 61 G HN 0.638 nan 8.290 nan 0.000 0.528 62 Q N -0.446 119.378 119.800 0.039 0.000 2.235 62 Q HA 0.684 5.023 4.340 -0.001 0.000 0.250 62 Q C -0.139 175.902 176.000 0.069 0.000 0.909 62 Q CA 0.404 56.239 55.803 0.053 0.000 0.910 62 Q CB 1.581 30.343 28.738 0.040 0.000 1.223 62 Q HN 0.973 nan 8.270 nan 0.000 0.432 63 T N 3.120 117.738 114.554 0.107 0.000 2.937 63 T HA 0.242 4.592 4.350 -0.001 0.000 0.297 63 T C -0.024 174.759 174.700 0.138 0.000 0.991 63 T CA -0.589 61.585 62.100 0.124 0.000 0.990 63 T CB 0.869 69.828 68.868 0.151 0.000 0.991 63 T HN 0.645 nan 8.240 nan 0.000 0.440 64 Q N 2.656 122.514 119.800 0.095 0.000 2.269 64 Q HA 0.046 4.386 4.340 -0.001 0.000 0.201 64 Q C 0.965 177.016 176.000 0.084 0.000 0.946 64 Q CA 1.251 57.102 55.803 0.081 0.000 0.877 64 Q CB 0.193 28.961 28.738 0.050 0.000 0.963 64 Q HN 0.892 nan 8.270 nan 0.000 0.472 65 D N -2.587 117.863 120.400 0.083 0.000 2.479 65 D HA -0.056 4.584 4.640 -0.001 0.000 0.216 65 D C 1.541 177.852 176.300 0.020 0.000 1.110 65 D CA 0.081 54.107 54.000 0.043 0.000 0.841 65 D CB -0.536 40.276 40.800 0.020 0.000 1.040 65 D HN 0.172 nan 8.370 nan 0.000 0.505 66 H N -0.760 118.264 119.070 -0.077 0.000 2.436 66 H HA 0.139 4.694 4.556 -0.001 0.000 0.294 66 H C -0.411 174.667 175.328 -0.416 0.000 1.048 66 H CA 0.710 56.596 56.048 -0.270 0.000 1.353 66 H CB 0.257 29.819 29.762 -0.334 0.000 1.414 66 H HN 0.045 nan 8.280 nan 0.000 0.536 67 F N 0.951 120.963 119.950 0.102 0.000 2.492 67 F HA 0.400 4.926 4.527 -0.001 0.000 0.327 67 F C 0.168 175.965 175.800 -0.005 0.000 1.079 67 F CA -0.836 57.192 58.000 0.047 0.000 0.967 67 F CB 1.471 40.540 39.000 0.115 0.000 1.169 67 F HN -0.276 nan 8.300 nan 0.000 0.472 68 K N 1.763 122.252 120.400 0.149 0.000 2.340 68 K HA 0.571 4.890 4.320 -0.001 0.000 0.244 68 K C -1.477 175.142 176.600 0.032 0.000 0.973 68 K CA -1.005 55.304 56.287 0.038 0.000 0.828 68 K CB 2.660 35.119 32.500 -0.068 0.000 1.226 68 K HN 0.337 nan 8.250 nan 0.000 0.437 69 L N 1.578 122.802 121.223 0.002 0.000 2.325 69 L HA 0.308 4.647 4.340 -0.001 0.000 0.279 69 L C 0.518 177.365 176.870 -0.038 0.000 1.054 69 L CA 0.020 54.860 54.840 0.000 0.000 0.804 69 L CB 1.204 43.268 42.059 0.008 0.000 1.200 69 L HN 0.789 nan 8.230 nan 0.000 0.436 70 T N -0.103 114.443 114.554 -0.015 0.000 2.813 70 T HA 0.257 4.606 4.350 -0.001 0.000 0.297 70 T C 0.995 175.702 174.700 0.012 0.000 1.036 70 T CA -0.343 61.751 62.100 -0.010 0.000 1.044 70 T CB 0.603 69.534 68.868 0.105 0.000 0.993 70 T HN 0.549 nan 8.240 nan 0.000 0.535 71 S N 0.325 116.039 115.700 0.023 0.000 2.499 71 S HA 0.281 4.750 4.470 -0.001 0.000 0.225 71 S C 0.533 175.162 174.600 0.048 0.000 1.050 71 S CA -0.201 58.016 58.200 0.028 0.000 0.928 71 S CB -0.206 63.004 63.200 0.016 0.000 0.803 71 S HN 0.531 nan 8.310 nan 0.000 0.506 72 L N 1.942 123.212 121.223 0.078 0.000 2.331 72 L HA 0.485 4.825 4.340 -0.001 0.000 0.275 72 L C -2.624 174.294 176.870 0.080 0.000 1.022 72 L CA -2.601 52.283 54.840 0.073 0.000 0.812 72 L CB 0.848 42.954 42.059 0.078 0.000 1.257 72 L HN -0.125 nan 8.230 nan 0.000 0.435 73 P HA 0.014 nan 4.420 nan 0.000 0.269 73 P C -1.063 176.269 177.300 0.053 0.000 1.211 73 P CA -0.079 63.051 63.100 0.050 0.000 0.781 73 P CB 0.569 32.288 31.700 0.032 0.000 0.877 74 V N 3.026 122.968 119.914 0.047 0.000 2.555 74 V HA 0.293 4.412 4.120 -0.001 0.000 0.302 74 V C -0.190 175.909 176.094 0.008 0.000 1.038 74 V CA -0.599 61.717 62.300 0.028 0.000 0.887 74 V CB 1.559 33.411 31.823 0.049 0.000 0.991 74 V HN 0.256 nan 8.190 nan 0.000 0.434 75 L N 5.819 127.035 121.223 -0.012 0.000 2.295 75 L HA 0.598 4.937 4.340 -0.001 0.000 0.285 75 L C -0.308 176.545 176.870 -0.028 0.000 1.035 75 L CA 0.007 54.838 54.840 -0.016 0.000 0.806 75 L CB 1.271 43.320 42.059 -0.017 0.000 1.214 75 L HN 0.446 nan 8.230 nan 0.000 0.426 76 I N 3.497 124.050 120.570 -0.028 0.000 2.418 76 I HA 0.460 4.630 4.170 -0.001 0.000 0.287 76 I C -0.151 175.932 176.117 -0.058 0.000 1.008 76 I CA -0.631 60.646 61.300 -0.040 0.000 1.104 76 I CB 1.554 39.537 38.000 -0.028 0.000 1.264 76 I HN 0.479 nan 8.210 nan 0.000 0.438 77 R N 6.254 126.708 120.500 -0.075 0.000 2.338 77 R HA 0.658 4.997 4.340 -0.001 0.000 0.317 77 R C -1.076 175.126 176.300 -0.164 0.000 0.968 77 R CA -0.676 55.361 56.100 -0.106 0.000 0.849 77 R CB 1.754 32.001 30.300 -0.088 0.000 1.128 77 R HN 0.505 nan 8.270 nan 0.000 0.448 78 L N 4.835 125.898 121.223 -0.266 0.000 2.325 78 L HA 0.352 4.692 4.340 -0.001 0.000 0.279 78 L C -1.099 175.416 176.870 -0.591 0.000 1.054 78 L CA -2.083 52.473 54.840 -0.474 0.000 0.804 78 L CB 1.557 43.202 42.059 -0.690 0.000 1.200 78 L HN 0.443 nan 8.230 nan 0.000 0.436 79 P HA -0.213 nan 4.420 nan 0.000 0.220 79 P C 1.005 178.205 177.300 -0.166 0.000 1.144 79 P CA 1.734 64.683 63.100 -0.253 0.000 0.800 79 P CB 0.027 31.670 31.700 -0.094 0.000 0.772 80 F N -1.756 118.195 119.950 0.001 0.000 2.383 80 F HA 0.324 4.850 4.527 -0.001 0.000 0.287 80 F C 1.137 176.937 175.800 -0.001 0.000 1.069 80 F CA -0.583 57.417 58.000 0.000 0.000 1.402 80 F CB -0.999 38.001 39.000 0.000 0.000 1.116 80 F HN -0.392 nan 8.300 nan 0.000 0.549 81 R N 2.012 122.530 120.500 0.029 0.000 2.357 81 R HA 0.213 4.553 4.340 -0.001 0.000 0.296 81 R C 1.117 177.409 176.300 -0.013 0.000 1.052 81 R CA 0.515 56.663 56.100 0.080 0.000 0.988 81 R CB 0.798 31.169 30.300 0.118 0.000 1.025 81 R HN 0.379 nan 8.270 nan 0.000 0.469 82 T N -2.204 112.359 114.554 0.015 0.000 2.942 82 T HA -0.072 4.278 4.350 -0.001 0.000 0.265 82 T C 0.965 175.659 174.700 -0.011 0.000 1.062 82 T CA 0.605 62.703 62.100 -0.003 0.000 1.139 82 T CB -0.154 68.718 68.868 0.008 0.000 0.883 82 T HN 0.611 nan 8.240 nan 0.000 0.468 83 T N 2.270 116.822 114.554 -0.002 0.000 2.771 83 T HA 0.495 4.844 4.350 -0.001 0.000 0.291 83 T C -2.707 171.984 174.700 -0.015 0.000 0.954 83 T CA -1.923 60.174 62.100 -0.005 0.000 1.045 83 T CB 0.977 69.848 68.868 0.006 0.000 0.917 83 T HN 0.095 nan 8.240 nan 0.000 0.484 84 P HA 0.269 nan 4.420 nan 0.000 0.271 84 P C -0.052 177.239 177.300 -0.014 0.000 1.216 84 P CA -0.513 62.572 63.100 -0.025 0.000 0.771 84 P CB 0.564 32.251 31.700 -0.022 0.000 0.864 85 I N 2.335 122.895 120.570 -0.017 0.000 2.710 85 I HA 0.022 4.191 4.170 -0.001 0.000 0.286 85 I C 0.397 176.512 176.117 -0.003 0.000 1.181 85 I CA 0.168 61.465 61.300 -0.005 0.000 1.430 85 I CB 0.457 38.454 38.000 -0.006 0.000 1.367 85 I HN 0.068 nan 8.210 nan 0.000 0.577 86 V N 7.778 127.694 119.914 0.004 0.000 2.443 86 V HA 0.376 4.495 4.120 -0.001 0.000 0.293 86 V C -0.216 175.885 176.094 0.013 0.000 1.021 86 V CA -0.544 61.761 62.300 0.007 0.000 0.848 86 V CB 1.447 33.274 31.823 0.007 0.000 0.998 86 V HN 0.423 nan 8.190 nan 0.000 0.424 87 L N 4.122 125.356 121.223 0.019 0.000 2.298 87 L HA 0.389 4.728 4.340 -0.001 0.000 0.284 87 L C 1.529 178.417 176.870 0.030 0.000 1.013 87 L CA -0.381 54.474 54.840 0.024 0.000 0.824 87 L CB 1.629 43.706 42.059 0.030 0.000 1.221 87 L HN 0.637 nan 8.230 nan 0.000 0.418 88 T N -0.112 114.457 114.554 0.025 0.000 2.778 88 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 88 T C 0.780 175.501 174.700 0.034 0.000 1.050 88 T CA 1.532 63.648 62.100 0.026 0.000 1.137 88 T CB -0.087 68.793 68.868 0.020 0.000 0.860 88 T HN 0.574 nan 8.240 nan 0.000 0.468 89 S N -0.718 115.005 115.700 0.037 0.000 2.560 89 S HA 0.508 4.977 4.470 -0.001 0.000 0.283 89 S C -1.032 173.595 174.600 0.046 0.000 1.141 89 S CA -0.827 57.399 58.200 0.043 0.000 0.902 89 S CB 0.785 64.002 63.200 0.029 0.000 1.104 89 S HN 0.650 nan 8.310 nan 0.000 0.454 90 C N 3.552 122.891 119.300 0.065 0.000 3.332 90 C HA 0.795 5.254 4.460 -0.001 0.000 0.329 90 C C -0.967 174.068 174.990 0.076 0.000 1.434 90 C CA -1.082 57.974 59.018 0.063 0.000 1.314 90 C CB -0.196 27.589 27.740 0.075 0.000 1.664 90 C HN 0.928 nan 8.230 nan 0.000 0.457 91 L N 1.434 122.696 121.223 0.065 0.000 2.418 91 L HA 0.677 5.017 4.340 -0.001 0.000 0.265 91 L C -0.258 176.716 176.870 0.173 0.000 1.143 91 L CA -0.344 54.545 54.840 0.083 0.000 0.809 91 L CB 1.347 43.395 42.059 -0.017 0.000 1.124 91 L HN 0.645 nan 8.230 nan 0.000 0.456 92 V N 0.736 120.767 119.914 0.196 0.000 2.487 92 V HA 0.198 4.317 4.120 -0.001 0.000 0.298 92 V C -0.605 175.634 176.094 0.242 0.000 1.028 92 V CA -0.690 61.712 62.300 0.169 0.000 0.860 92 V CB 1.779 33.526 31.823 -0.128 0.000 0.991 92 V HN 0.598 nan 8.190 nan 0.000 0.427 93 D N 3.297 123.832 120.400 0.225 0.000 2.365 93 D HA 0.137 4.776 4.640 -0.001 0.000 0.237 93 D C 1.403 177.576 176.300 -0.211 0.000 1.190 93 D CA 0.136 54.132 54.000 -0.005 0.000 0.867 93 D CB 1.647 42.518 40.800 0.118 0.000 1.050 93 D HN 0.747 nan 8.370 nan 0.000 0.491 94 T N 0.867 115.190 114.554 -0.385 0.000 3.118 94 T HA 0.037 4.386 4.350 -0.001 0.000 0.260 94 T C 1.073 175.547 174.700 -0.377 0.000 1.139 94 T CA 0.647 62.553 62.100 -0.323 0.000 1.085 94 T CB 0.487 69.184 68.868 -0.286 0.000 0.934 94 T HN 0.110 nan 8.240 nan 0.000 0.518 95 K N 1.525 121.586 120.400 -0.565 0.000 3.690 95 K HA 0.252 4.571 4.320 -0.001 0.000 0.291 95 K C 1.211 177.571 176.600 -0.400 0.000 0.984 95 K CA 0.064 56.074 56.287 -0.461 0.000 1.581 95 K CB -0.342 31.854 32.500 -0.507 0.000 3.336 95 K HN 0.297 nan 8.250 nan 0.000 0.998 96 N N 2.644 121.064 118.700 -0.466 0.000 2.786 96 N HA -0.161 4.578 4.740 -0.001 0.000 0.201 96 N C -0.819 174.358 175.510 -0.554 0.000 1.405 96 N CA 0.387 53.132 53.050 -0.508 0.000 0.959 96 N CB -0.730 37.373 38.487 -0.640 0.000 1.092 96 N HN 0.386 nan 8.380 nan 0.000 0.449 97 N N 0.009 118.483 118.700 -0.377 0.000 2.482 97 N HA -0.141 4.599 4.740 -0.001 0.000 0.288 97 N C -1.411 174.043 175.510 -0.094 0.000 1.319 97 N CA 0.461 53.409 53.050 -0.170 0.000 0.671 97 N CB -0.310 38.120 38.487 -0.094 0.000 0.911 97 N HN 0.416 nan 8.380 nan 0.000 0.531 98 W N 0.703 122.065 121.300 0.104 0.000 2.761 98 W HA 0.681 5.340 4.660 -0.001 0.000 0.340 98 W C -0.246 176.344 176.519 0.118 0.000 1.072 98 W CA -0.842 56.579 57.345 0.126 0.000 1.215 98 W CB 1.786 31.362 29.460 0.194 0.000 1.420 98 W HN 0.383 nan 8.180 nan 0.000 0.519 99 A N 4.304 127.319 122.820 0.325 0.000 2.411 99 A HA 0.788 5.107 4.320 -0.001 0.000 0.285 99 A C -1.306 176.366 177.584 0.148 0.000 1.129 99 A CA -0.487 51.670 52.037 0.200 0.000 0.736 99 A CB 0.427 19.512 19.000 0.141 0.000 1.186 99 A HN 0.487 nan 8.150 nan 0.000 0.445 100 I N 4.062 124.706 120.570 0.122 0.000 2.468 100 I HA 0.291 4.461 4.170 -0.001 0.000 0.285 100 I C -0.765 175.380 176.117 0.046 0.000 1.039 100 I CA -0.572 60.766 61.300 0.062 0.000 1.074 100 I CB 1.794 39.812 38.000 0.030 0.000 1.228 100 I HN 0.440 nan 8.210 nan 0.000 0.436 101 I N 5.686 126.277 120.570 0.034 0.000 2.322 101 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 101 I C 0.935 177.061 176.117 0.015 0.000 1.060 101 I CA 0.320 61.637 61.300 0.027 0.000 1.309 101 I CB 0.391 38.409 38.000 0.031 0.000 1.415 101 I HN 0.627 nan 8.210 nan 0.000 0.492 102 G N 6.103 114.908 108.800 0.009 0.000 2.671 102 G HA2 0.401 4.360 3.960 -0.001 0.000 0.275 102 G HA3 0.401 4.360 3.960 -0.001 0.000 0.275 102 G C 0.823 175.726 174.900 0.003 0.000 1.368 102 G CA -0.502 44.596 45.100 -0.003 0.000 1.044 102 G HN 0.535 nan 8.290 nan 0.000 0.543 103 R N -0.304 120.194 120.500 -0.002 0.000 2.189 103 R HA -0.037 4.302 4.340 -0.001 0.000 0.218 103 R C 2.172 178.476 176.300 0.007 0.000 1.074 103 R CA 1.332 57.434 56.100 0.003 0.000 0.991 103 R CB -0.079 30.220 30.300 -0.001 0.000 0.883 103 R HN 0.700 nan 8.270 nan 0.000 0.457 104 D N 1.206 121.609 120.400 0.004 0.000 2.106 104 D HA -0.215 4.424 4.640 -0.001 0.000 0.191 104 D C 1.712 178.020 176.300 0.014 0.000 0.997 104 D CA 1.761 55.766 54.000 0.008 0.000 0.834 104 D CB -0.560 40.245 40.800 0.008 0.000 0.956 104 D HN 0.150 nan 8.370 nan 0.000 0.448 105 A N 0.529 123.359 122.820 0.016 0.000 1.873 105 A HA -0.019 4.300 4.320 -0.001 0.000 0.215 105 A C 2.604 180.204 177.584 0.027 0.000 1.186 105 A CA 1.358 53.407 52.037 0.020 0.000 0.616 105 A CB -0.987 18.025 19.000 0.020 0.000 0.823 105 A HN 0.288 nan 8.150 nan 0.000 0.442 106 L N -0.565 120.675 121.223 0.029 0.000 2.131 106 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 106 L C 2.847 179.738 176.870 0.034 0.000 1.092 106 L CA 1.627 56.490 54.840 0.038 0.000 0.759 106 L CB -0.466 41.613 42.059 0.033 0.000 0.903 106 L HN 0.661 nan 8.230 nan 0.000 0.435 107 Q N 0.283 120.097 119.800 0.025 0.000 2.050 107 Q HA -0.269 4.070 4.340 -0.001 0.000 0.202 107 Q C 2.124 178.139 176.000 0.025 0.000 0.980 107 Q CA 1.731 57.547 55.803 0.022 0.000 0.840 107 Q CB -0.068 28.680 28.738 0.016 0.000 0.898 107 Q HN 0.536 nan 8.270 nan 0.000 0.424 108 Q N -0.741 119.075 119.800 0.026 0.000 2.291 108 Q HA -0.114 4.225 4.340 -0.001 0.000 0.206 108 Q C 1.906 177.929 176.000 0.040 0.000 0.976 108 Q CA 1.125 56.944 55.803 0.027 0.000 0.875 108 Q CB 0.093 28.844 28.738 0.021 0.000 0.927 108 Q HN 0.497 nan 8.270 nan 0.000 0.450 109 C N 1.237 120.570 119.300 0.055 0.000 2.576 109 C HA 0.045 4.505 4.460 -0.001 0.000 0.267 109 C C 0.357 175.390 174.990 0.071 0.000 1.364 109 C CA -0.444 58.626 59.018 0.087 0.000 1.723 109 C CB -0.782 27.037 27.740 0.130 0.000 1.778 109 C HN 0.515 nan 8.230 nan 0.000 0.572 110 Q N -0.338 119.489 119.800 0.045 0.000 2.453 110 Q HA -0.167 4.172 4.340 -0.001 0.000 0.294 110 Q C 0.316 176.332 176.000 0.028 0.000 1.295 110 Q CA 1.089 56.909 55.803 0.029 0.000 0.853 110 Q CB -2.222 26.528 28.738 0.019 0.000 1.193 110 Q HN 0.775 nan 8.270 nan 0.000 0.461 111 G N 0.193 109.016 108.800 0.039 0.000 2.441 111 G HA2 0.444 4.403 3.960 -0.001 0.000 0.243 111 G HA3 0.444 4.403 3.960 -0.001 0.000 0.243 111 G C 0.362 175.278 174.900 0.027 0.000 1.281 111 G CA 0.193 45.315 45.100 0.036 0.000 0.854 111 G HN 0.678 nan 8.290 nan 0.000 0.560 112 V N 0.696 120.625 119.914 0.026 0.000 3.078 112 V HA 0.737 4.856 4.120 -0.001 0.000 0.311 112 V C -0.360 175.763 176.094 0.048 0.000 1.138 112 V CA -1.407 60.913 62.300 0.034 0.000 1.007 112 V CB 1.827 33.669 31.823 0.031 0.000 1.045 112 V HN 0.602 nan 8.190 nan 0.000 0.432 113 L N 2.992 124.250 121.223 0.058 0.000 2.289 113 L HA 0.529 4.868 4.340 -0.001 0.000 0.285 113 L C -1.118 175.833 176.870 0.135 0.000 1.049 113 L CA -0.577 54.304 54.840 0.069 0.000 0.804 113 L CB 1.441 43.522 42.059 0.037 0.000 1.195 113 L HN 0.848 nan 8.230 nan 0.000 0.428 114 Y N 4.856 125.150 120.300 -0.010 0.000 2.335 114 Y HA 0.575 5.124 4.550 -0.001 0.000 0.338 114 Y C -1.076 174.818 175.900 -0.010 0.000 0.977 114 Y CA -1.095 56.999 58.100 -0.011 0.000 1.114 114 Y CB 1.068 39.520 38.460 -0.013 0.000 1.182 114 Y HN 0.314 nan 8.280 nan 0.000 0.463 115 L N 8.861 129.799 121.223 -0.474 0.000 2.345 115 L HA 0.476 4.816 4.340 -0.001 0.000 0.274 115 L C -1.950 174.469 176.870 -0.752 0.000 0.999 115 L CA -1.947 52.595 54.840 -0.497 0.000 0.849 115 L CB 0.951 42.876 42.059 -0.223 0.000 1.220 115 L HN 0.587 nan 8.230 nan 0.000 0.422 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.732 63.100 -0.614 0.000 0.800 116 P CB 0.000 31.533 31.700 -0.279 0.000 0.726