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 2z5c_1_D DATA FIRST_RESID 4 DATA SEQUENCE KTISRTIESX XXXXQPTLDV IATLPADXXX KKIPISLVVG FKQEXXXXSS DATA SEQUENCE SSLSCYYYAI PLMRDRXXXX XXXXSNVVGI PLLDTKDDRI RDMARHMATI DATA SEQUENCE ISERFNRPCY VTWSSLPSED PSMLVANHLY ILKKCLDLLK TELG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.589 176.600 -0.018 0.000 0.988 4 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 4 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 5 T N 2.110 116.652 114.554 -0.019 0.000 2.886 5 T HA 0.673 5.023 4.350 0.000 0.000 0.292 5 T C -1.435 173.253 174.700 -0.021 0.000 1.012 5 T CA -0.695 61.392 62.100 -0.021 0.000 0.982 5 T CB 1.283 70.138 68.868 -0.023 0.000 1.018 5 T HN 0.358 nan 8.240 nan 0.000 0.451 6 I N 0.517 121.073 120.570 -0.023 0.000 2.478 6 I HA 0.719 4.889 4.170 0.000 0.000 0.287 6 I C -0.299 175.804 176.117 -0.022 0.000 1.042 6 I CA -0.600 60.687 61.300 -0.021 0.000 1.067 6 I CB 2.122 40.110 38.000 -0.021 0.000 1.233 6 I HN 0.340 nan 8.210 nan 0.000 0.431 7 S N 6.129 121.818 115.700 -0.020 0.000 2.565 7 S HA 0.646 5.116 4.470 0.000 0.000 0.274 7 S C -0.253 174.339 174.600 -0.015 0.000 1.309 7 S CA -0.647 57.541 58.200 -0.020 0.000 1.043 7 S CB 0.573 63.761 63.200 -0.020 0.000 0.939 7 S HN 0.565 nan 8.310 nan 0.000 0.504 8 R N 1.106 121.598 120.500 -0.014 0.000 2.663 8 R HA 0.415 4.755 4.340 0.000 0.000 0.267 8 R C -1.366 174.934 176.300 -0.001 0.000 1.038 8 R CA -0.670 55.427 56.100 -0.006 0.000 0.886 8 R CB 1.549 31.846 30.300 -0.007 0.000 1.249 8 R HN 0.753 nan 8.270 nan 0.000 0.463 9 T N -0.892 113.668 114.554 0.011 0.000 2.847 9 T HA 0.539 4.889 4.350 0.000 0.000 0.291 9 T C 0.554 175.276 174.700 0.037 0.000 0.998 9 T CA -0.853 61.261 62.100 0.024 0.000 0.967 9 T CB 0.584 69.468 68.868 0.026 0.000 0.954 9 T HN 0.527 nan 8.240 nan 0.000 0.441 10 I N 0.345 120.945 120.570 0.050 0.000 2.304 10 I HA 0.588 4.758 4.170 0.000 0.000 0.291 10 I C -0.315 175.866 176.117 0.107 0.000 1.018 10 I CA -0.774 60.564 61.300 0.063 0.000 1.260 10 I CB 1.024 39.047 38.000 0.038 0.000 1.390 10 I HN 0.449 nan 8.210 nan 0.000 0.475 11 E N 4.191 124.448 120.200 0.096 0.000 2.283 11 E HA 0.448 4.798 4.350 0.000 0.000 0.267 11 E C -0.676 175.999 176.600 0.124 0.000 1.045 11 E CA -0.393 56.067 56.400 0.100 0.000 0.884 11 E CB 2.244 31.983 29.700 0.065 0.000 1.106 11 E HN 0.732 nan 8.360 nan 0.000 0.408 19 P HA -0.014 nan 4.420 nan 0.000 0.271 19 P C -0.131 177.312 177.300 0.238 0.000 1.233 19 P CA 0.271 63.414 63.100 0.072 0.000 0.795 19 P CB 0.589 32.256 31.700 -0.055 0.000 0.936 20 T N 1.533 116.199 114.554 0.186 0.000 2.889 20 T HA 0.375 4.725 4.350 0.000 0.000 0.291 20 T C -0.220 174.630 174.700 0.249 0.000 0.995 20 T CA -0.045 62.170 62.100 0.192 0.000 1.092 20 T CB 0.071 69.006 68.868 0.112 0.000 0.954 20 T HN 0.051 nan 8.240 nan 0.000 0.506 21 L N 3.256 124.599 121.223 0.199 0.000 2.346 21 L HA 0.484 4.824 4.340 0.000 0.000 0.274 21 L C 0.011 176.916 176.870 0.059 0.000 1.007 21 L CA -0.659 54.272 54.840 0.151 0.000 0.818 21 L CB 1.779 43.909 42.059 0.119 0.000 1.284 21 L HN 0.547 nan 8.230 nan 0.000 0.424 22 D N 1.460 121.862 120.400 0.004 0.000 2.210 22 D HA 0.540 5.180 4.640 0.000 0.000 0.249 22 D C -0.825 175.439 176.300 -0.060 0.000 1.078 22 D CA 0.052 54.032 54.000 -0.034 0.000 0.875 22 D CB 2.120 42.888 40.800 -0.053 0.000 1.175 22 D HN 0.114 nan 8.370 nan 0.000 0.440 23 V N 3.892 123.781 119.914 -0.043 0.000 2.509 23 V HA 0.272 4.392 4.120 0.000 0.000 0.289 23 V C -0.124 175.948 176.094 -0.037 0.000 1.026 23 V CA -0.621 61.655 62.300 -0.040 0.000 0.872 23 V CB 1.267 33.074 31.823 -0.026 0.000 1.017 23 V HN 0.377 nan 8.190 nan 0.000 0.436 24 I N 4.129 124.673 120.570 -0.043 0.000 2.342 24 I HA 0.745 4.916 4.170 0.000 0.000 0.291 24 I C 0.478 176.580 176.117 -0.025 0.000 1.010 24 I CA -0.043 61.235 61.300 -0.037 0.000 1.308 24 I CB 1.474 39.446 38.000 -0.046 0.000 1.400 24 I HN 0.659 nan 8.210 nan 0.000 0.488 25 A N 4.386 127.192 122.820 -0.023 0.000 2.385 25 A HA 0.655 4.975 4.320 0.000 0.000 0.290 25 A C -0.387 177.184 177.584 -0.022 0.000 1.094 25 A CA -0.525 51.501 52.037 -0.019 0.000 0.729 25 A CB 1.000 19.981 19.000 -0.031 0.000 1.194 25 A HN 0.599 nan 8.150 nan 0.000 0.442 26 T N 4.879 119.426 114.554 -0.012 0.000 2.806 26 T HA 0.652 5.003 4.350 0.000 0.000 0.290 26 T C 0.015 174.707 174.700 -0.013 0.000 0.966 26 T CA -0.258 61.834 62.100 -0.013 0.000 1.060 26 T CB 0.498 69.359 68.868 -0.011 0.000 0.927 26 T HN 0.759 nan 8.240 nan 0.000 0.485 27 L N 0.755 121.964 121.223 -0.022 0.000 2.801 27 L HA 0.728 5.069 4.340 0.000 0.000 0.264 27 L C -3.288 173.570 176.870 -0.020 0.000 1.086 27 L CA -2.951 51.870 54.840 -0.031 0.000 0.920 27 L CB 0.254 42.268 42.059 -0.076 0.000 1.529 27 L HN 0.237 nan 8.230 nan 0.000 0.399 28 P HA 0.272 nan 4.420 nan 0.000 0.268 28 P C 0.242 177.538 177.300 -0.006 0.000 1.205 28 P CA 0.310 63.407 63.100 -0.005 0.000 0.771 28 P CB 0.918 32.619 31.700 0.003 0.000 0.858 29 A N 4.021 126.841 122.820 -0.001 0.000 1.839 29 A HA -0.078 4.242 4.320 0.000 0.000 0.213 29 A C 0.882 178.469 177.584 0.006 0.000 1.274 29 A CA 1.170 53.207 52.037 0.001 0.000 0.608 29 A CB -1.581 17.420 19.000 0.002 0.000 0.920 29 A HN 0.726 nan 8.150 nan 0.000 0.465 35 K N 0.452 120.880 120.400 0.048 0.000 2.379 35 K HA 0.307 4.627 4.320 0.000 0.000 0.194 35 K C -0.308 176.339 176.600 0.077 0.000 1.031 35 K CA 0.069 56.392 56.287 0.061 0.000 1.037 35 K CB 0.373 32.905 32.500 0.053 0.000 0.824 35 K HN 0.013 nan 8.250 nan 0.000 0.516 36 I N 4.320 124.929 120.570 0.065 0.000 2.494 36 I HA 0.007 4.177 4.170 0.000 0.000 0.289 36 I C -2.089 174.081 176.117 0.089 0.000 1.106 36 I CA -1.829 59.512 61.300 0.068 0.000 1.369 36 I CB 0.075 38.101 38.000 0.043 0.000 1.410 36 I HN -0.061 nan 8.210 nan 0.000 0.523 37 P HA 0.285 nan 4.420 nan 0.000 0.282 37 P C -0.259 177.132 177.300 0.152 0.000 1.249 37 P CA -0.371 62.846 63.100 0.195 0.000 0.806 37 P CB 1.048 33.003 31.700 0.425 0.000 0.984 38 I N 1.245 121.885 120.570 0.116 0.000 2.529 38 I HA 0.125 4.296 4.170 0.000 0.000 0.284 38 I C 1.011 177.225 176.117 0.162 0.000 1.082 38 I CA 0.541 61.878 61.300 0.062 0.000 1.406 38 I CB 0.550 38.533 38.000 -0.029 0.000 1.405 38 I HN 0.282 nan 8.210 nan 0.000 0.548 39 S N 6.348 122.120 115.700 0.120 0.000 2.561 39 S HA 0.661 5.132 4.470 0.000 0.000 0.303 39 S C -1.020 173.644 174.600 0.106 0.000 1.110 39 S CA -0.497 57.805 58.200 0.170 0.000 1.034 39 S CB 0.953 64.214 63.200 0.101 0.000 1.010 39 S HN 0.378 nan 8.310 nan 0.000 0.482 40 L N 6.091 127.400 121.223 0.143 0.000 2.471 40 L HA 0.558 4.898 4.340 0.000 0.000 0.263 40 L C -1.091 175.835 176.870 0.094 0.000 0.985 40 L CA -0.311 54.582 54.840 0.088 0.000 0.868 40 L CB 1.563 43.670 42.059 0.079 0.000 1.203 40 L HN 0.462 nan 8.230 nan 0.000 0.429 41 V N 4.578 124.511 119.914 0.032 0.000 2.465 41 V HA 0.624 4.744 4.120 0.000 0.000 0.279 41 V C -0.301 175.765 176.094 -0.046 0.000 1.045 41 V CA -0.588 61.706 62.300 -0.011 0.000 0.938 41 V CB 1.600 33.384 31.823 -0.065 0.000 0.986 41 V HN 0.476 nan 8.190 nan 0.000 0.467 42 V N 4.531 124.396 119.914 -0.082 0.000 2.655 42 V HA 0.924 5.044 4.120 0.000 0.000 0.301 42 V C -0.003 175.757 176.094 -0.558 0.000 1.082 42 V CA 0.451 62.658 62.300 -0.156 0.000 0.899 42 V CB 1.559 33.387 31.823 0.008 0.000 1.014 42 V HN 1.012 nan 8.190 nan 0.000 0.429 43 G N 4.390 112.828 108.800 -0.604 0.000 2.714 43 G HA2 0.674 4.634 3.960 0.000 0.000 0.292 43 G HA3 0.674 4.634 3.960 0.000 0.000 0.292 43 G C -1.111 173.480 174.900 -0.514 0.000 1.308 43 G CA -0.914 43.599 45.100 -0.978 0.000 0.964 43 G HN 0.557 nan 8.290 nan 0.000 0.484 44 F N 0.900 120.739 119.950 -0.185 0.000 2.578 44 F HA 0.256 4.783 4.527 0.000 0.000 0.381 44 F C 1.239 177.014 175.800 -0.042 0.000 1.069 44 F CA -0.283 57.714 58.000 -0.007 0.000 1.231 44 F CB 0.787 39.830 39.000 0.071 0.000 1.086 44 F HN 0.359 nan 8.300 nan 0.000 0.564 45 K N 2.786 123.292 120.400 0.177 0.000 2.336 45 K HA 0.161 4.482 4.320 0.000 0.000 0.262 45 K C -0.533 176.119 176.600 0.087 0.000 0.992 45 K CA -0.367 55.974 56.287 0.090 0.000 0.927 45 K CB 0.599 33.141 32.500 0.069 0.000 0.956 45 K HN 0.798 nan 8.250 nan 0.000 0.495 46 Q N 1.789 121.617 119.800 0.047 0.000 2.331 46 Q HA 0.289 4.629 4.340 0.000 0.000 0.272 46 Q C -1.548 174.463 176.000 0.018 0.000 1.062 46 Q CA -0.727 55.096 55.803 0.033 0.000 0.806 46 Q CB 1.781 30.537 28.738 0.029 0.000 1.312 46 Q HN 0.612 nan 8.270 nan 0.000 0.431 53 S N 0.615 116.308 115.700 -0.012 0.000 2.911 53 S HA 0.810 5.281 4.470 0.000 0.000 0.319 53 S C -0.408 174.174 174.600 -0.030 0.000 1.154 53 S CA -0.298 57.889 58.200 -0.022 0.000 0.857 53 S CB 1.195 64.378 63.200 -0.028 0.000 1.279 53 S HN 0.505 nan 8.310 nan 0.000 0.593 54 S N 0.553 116.223 115.700 -0.049 0.000 2.646 54 S HA 0.744 5.215 4.470 0.000 0.000 0.276 54 S C -0.118 174.443 174.600 -0.066 0.000 1.222 54 S CA -0.325 57.834 58.200 -0.070 0.000 1.014 54 S CB 0.780 63.910 63.200 -0.116 0.000 0.991 54 S HN 1.032 nan 8.310 nan 0.000 0.533 55 S N 2.475 118.135 115.700 -0.067 0.000 2.648 55 S HA 0.683 5.153 4.470 0.000 0.000 0.305 55 S C -0.894 173.660 174.600 -0.077 0.000 1.094 55 S CA -0.869 57.298 58.200 -0.054 0.000 0.983 55 S CB 1.241 64.428 63.200 -0.021 0.000 1.101 55 S HN 0.573 nan 8.310 nan 0.000 0.514 56 L N 2.208 123.397 121.223 -0.057 0.000 2.265 56 L HA 0.635 4.975 4.340 0.000 0.000 0.288 56 L C 0.475 177.357 176.870 0.020 0.000 1.058 56 L CA 0.461 55.271 54.840 -0.049 0.000 0.809 56 L CB 0.750 42.769 42.059 -0.067 0.000 1.179 56 L HN 0.847 nan 8.230 nan 0.000 0.429 57 S N 2.851 118.593 115.700 0.069 0.000 2.502 57 S HA 0.186 4.656 4.470 0.000 0.000 0.228 57 S C 0.112 174.829 174.600 0.195 0.000 1.061 57 S CA 0.357 58.647 58.200 0.151 0.000 0.935 57 S CB 0.094 63.444 63.200 0.252 0.000 0.809 57 S HN 0.772 nan 8.310 nan 0.000 0.510 58 C N 1.286 120.732 119.300 0.243 0.000 2.931 58 C HA 0.637 5.097 4.460 0.000 0.000 0.370 58 C C -2.020 173.193 174.990 0.372 0.000 1.071 58 C CA -0.869 58.322 59.018 0.287 0.000 1.266 58 C CB 0.539 28.453 27.740 0.290 0.000 1.691 58 C HN 0.444 nan 8.230 nan 0.000 0.511 59 Y N 4.255 124.675 120.300 0.199 0.000 2.446 59 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 59 Y C -1.207 174.855 175.900 0.271 0.000 1.055 59 Y CA -1.079 57.146 58.100 0.208 0.000 1.101 59 Y CB 1.442 39.989 38.460 0.144 0.000 1.221 59 Y HN 0.777 nan 8.280 nan 0.000 0.460 60 Y N 4.747 125.076 120.300 0.047 0.000 2.552 60 Y HA 0.416 4.966 4.550 0.000 0.000 0.337 60 Y C -1.995 173.850 175.900 -0.092 0.000 1.094 60 Y CA -1.135 56.949 58.100 -0.027 0.000 1.028 60 Y CB 1.516 40.007 38.460 0.051 0.000 1.321 60 Y HN 0.590 nan 8.280 nan 0.000 0.456 61 Y N 2.951 123.055 120.300 -0.325 0.000 2.545 61 Y HA 0.899 5.449 4.550 0.000 0.000 0.348 61 Y C -1.487 174.285 175.900 -0.215 0.000 1.002 61 Y CA -0.633 57.222 58.100 -0.408 0.000 1.039 61 Y CB 1.844 39.952 38.460 -0.587 0.000 1.271 61 Y HN 0.779 nan 8.280 nan 0.000 0.467 62 A N 5.242 127.447 122.820 -1.026 0.000 2.608 62 A HA 0.765 5.085 4.320 0.000 0.000 0.292 62 A C -2.288 174.770 177.584 -0.876 0.000 1.066 62 A CA -0.515 51.082 52.037 -0.733 0.000 0.676 62 A CB 1.323 20.171 19.000 -0.253 0.000 1.277 62 A HN 0.986 nan 8.150 nan 0.000 0.413 63 I N 1.452 121.712 120.570 -0.517 0.000 2.775 63 I HA 0.636 4.806 4.170 0.000 0.000 0.295 63 I C -2.871 173.142 176.117 -0.175 0.000 1.287 63 I CA -2.251 58.843 61.300 -0.344 0.000 1.029 63 I CB 3.129 40.957 38.000 -0.287 0.000 1.282 63 I HN 0.513 nan 8.210 nan 0.000 0.426 64 P HA 0.313 nan 4.420 nan 0.000 0.281 64 P C -1.014 176.258 177.300 -0.047 0.000 1.249 64 P CA -0.384 62.675 63.100 -0.070 0.000 0.810 64 P CB 1.117 32.787 31.700 -0.050 0.000 1.008 65 L N 1.901 123.101 121.223 -0.039 0.000 2.439 65 L HA 0.267 4.607 4.340 0.000 0.000 0.269 65 L C 1.266 178.124 176.870 -0.020 0.000 1.179 65 L CA -0.335 54.490 54.840 -0.025 0.000 0.828 65 L CB -0.298 41.747 42.059 -0.024 0.000 1.106 65 L HN 0.317 nan 8.230 nan 0.000 0.467 66 M N 1.468 121.061 119.600 -0.013 0.000 2.267 66 M HA 0.199 4.679 4.480 0.000 0.000 0.303 66 M C 0.965 177.259 176.300 -0.011 0.000 1.164 66 M CA -0.080 55.214 55.300 -0.010 0.000 1.060 66 M CB 0.949 33.546 32.600 -0.005 0.000 1.455 66 M HN 0.436 nan 8.290 nan 0.000 0.483 67 R N 0.191 120.685 120.500 -0.010 0.000 2.346 67 R HA 0.038 4.378 4.340 0.000 0.000 0.225 67 R C -0.285 176.011 176.300 -0.007 0.000 0.987 67 R CA 0.147 56.242 56.100 -0.009 0.000 1.106 67 R CB -0.923 29.371 30.300 -0.010 0.000 1.090 67 R HN 0.528 nan 8.270 nan 0.000 0.502 68 D N 1.302 121.699 120.400 -0.005 0.000 2.671 68 D HA 0.073 4.713 4.640 0.000 0.000 0.228 68 D C -0.426 175.871 176.300 -0.005 0.000 1.102 68 D CA -0.019 53.978 54.000 -0.004 0.000 1.044 68 D CB 0.103 40.902 40.800 -0.002 0.000 1.113 68 D HN 0.333 nan 8.370 nan 0.000 0.480 79 N N 0.790 119.468 118.700 -0.036 0.000 2.297 79 N HA 0.357 5.097 4.740 0.000 0.000 0.232 79 N C -0.224 175.258 175.510 -0.046 0.000 1.311 79 N CA 0.333 53.359 53.050 -0.041 0.000 0.897 79 N CB 1.104 39.571 38.487 -0.033 0.000 1.137 79 N HN 0.322 nan 8.380 nan 0.000 0.449 80 V N 0.122 120.004 119.914 -0.053 0.000 3.167 80 V HA 0.614 4.734 4.120 0.000 0.000 0.310 80 V C -1.010 175.049 176.094 -0.059 0.000 1.207 80 V CA -0.625 61.636 62.300 -0.067 0.000 1.059 80 V CB 2.477 34.251 31.823 -0.081 0.000 1.079 80 V HN 0.279 nan 8.190 nan 0.000 0.446 81 V N 1.140 121.009 119.914 -0.076 0.000 2.932 81 V HA 1.013 5.133 4.120 0.000 0.000 0.307 81 V C -0.103 175.942 176.094 -0.082 0.000 1.147 81 V CA 0.580 62.849 62.300 -0.053 0.000 0.951 81 V CB 1.955 33.756 31.823 -0.037 0.000 1.031 81 V HN 1.336 nan 8.190 nan 0.000 0.426 82 G N 4.138 112.921 108.800 -0.028 0.000 2.576 82 G HA2 0.670 4.630 3.960 0.000 0.000 0.290 82 G HA3 0.670 4.630 3.960 0.000 0.000 0.290 82 G C -2.274 172.587 174.900 -0.066 0.000 1.442 82 G CA -0.335 44.740 45.100 -0.041 0.000 0.792 82 G HN 0.677 nan 8.290 nan 0.000 0.491 83 I N 0.713 121.094 120.570 -0.315 0.000 2.827 83 I HA 0.461 4.632 4.170 0.000 0.000 0.298 83 I C -2.520 173.003 176.117 -0.990 0.000 1.235 83 I CA -2.546 58.484 61.300 -0.449 0.000 1.021 83 I CB 3.068 40.963 38.000 -0.174 0.000 1.259 83 I HN 0.219 nan 8.210 nan 0.000 0.427 84 P HA 0.062 nan 4.420 nan 0.000 0.269 84 P C 0.457 177.596 177.300 -0.268 0.000 1.252 84 P CA -0.243 62.538 63.100 -0.533 0.000 0.780 84 P CB 0.645 32.293 31.700 -0.086 0.000 0.829 85 L N 4.096 125.164 121.223 -0.258 0.000 2.005 85 L HA 0.011 4.351 4.340 0.000 0.000 0.207 85 L C 1.396 178.289 176.870 0.038 0.000 1.072 85 L CA 1.597 56.352 54.840 -0.142 0.000 0.744 85 L CB -0.909 40.957 42.059 -0.322 0.000 0.895 85 L HN 0.392 nan 8.230 nan 0.000 0.433 86 L N 0.158 121.472 121.223 0.151 0.000 2.353 86 L HA 0.321 4.661 4.340 0.000 0.000 0.270 86 L C -0.561 176.408 176.870 0.165 0.000 1.003 86 L CA -0.520 54.424 54.840 0.173 0.000 0.862 86 L CB 1.143 43.341 42.059 0.232 0.000 1.221 86 L HN 0.051 nan 8.230 nan 0.000 0.430 87 D N 1.800 122.270 120.400 0.116 0.000 2.414 87 D HA 0.414 5.054 4.640 0.000 0.000 0.251 87 D C -0.285 176.092 176.300 0.127 0.000 1.252 87 D CA 0.306 54.383 54.000 0.129 0.000 0.999 87 D CB 1.570 42.424 40.800 0.091 0.000 1.093 87 D HN 0.509 nan 8.370 nan 0.000 0.515 88 T N -1.885 112.742 114.554 0.123 0.000 2.853 88 T HA 0.333 4.684 4.350 0.000 0.000 0.311 88 T C 0.363 175.115 174.700 0.085 0.000 1.307 88 T CA -0.668 61.495 62.100 0.105 0.000 1.019 88 T CB 1.089 70.031 68.868 0.124 0.000 1.264 88 T HN 0.267 nan 8.240 nan 0.000 0.497 89 K N 0.522 120.965 120.400 0.072 0.000 2.211 89 K HA 0.064 4.384 4.320 0.000 0.000 0.203 89 K C 0.342 176.974 176.600 0.054 0.000 1.050 89 K CA 0.646 56.967 56.287 0.057 0.000 0.945 89 K CB 0.035 32.565 32.500 0.050 0.000 0.732 89 K HN 0.500 nan 8.250 nan 0.000 0.451 90 D N 0.894 121.331 120.400 0.061 0.000 2.316 90 D HA 0.006 4.647 4.640 0.000 0.000 0.245 90 D C 0.116 176.439 176.300 0.038 0.000 1.171 90 D CA -0.177 53.853 54.000 0.050 0.000 0.856 90 D CB 1.027 41.865 40.800 0.063 0.000 1.090 90 D HN -0.065 nan 8.370 nan 0.000 0.476 91 D N 3.226 123.640 120.400 0.024 0.000 2.117 91 D HA -0.131 4.509 4.640 0.000 0.000 0.197 91 D C 1.842 178.136 176.300 -0.010 0.000 0.987 91 D CA 0.965 54.972 54.000 0.011 0.000 0.829 91 D CB 0.168 40.969 40.800 0.003 0.000 0.961 91 D HN 0.464 nan 8.370 nan 0.000 0.460 92 R N 0.156 120.644 120.500 -0.019 0.000 2.091 92 R HA -0.068 4.272 4.340 0.000 0.000 0.238 92 R C 2.544 178.790 176.300 -0.091 0.000 1.136 92 R CA 0.849 56.919 56.100 -0.049 0.000 0.959 92 R CB -0.281 29.994 30.300 -0.040 0.000 0.856 92 R HN 0.268 nan 8.270 nan 0.000 0.437 93 I N -0.066 120.461 120.570 -0.071 0.000 2.202 93 I HA -0.272 3.898 4.170 0.000 0.000 0.242 93 I C 2.730 178.804 176.117 -0.071 0.000 1.091 93 I CA 1.134 62.365 61.300 -0.114 0.000 1.368 93 I CB -0.372 37.654 38.000 0.044 0.000 1.058 93 I HN 0.180 nan 8.210 nan 0.000 0.410 94 R N 1.221 121.719 120.500 -0.005 0.000 2.088 94 R HA -0.212 4.128 4.340 0.000 0.000 0.232 94 R C 2.050 178.286 176.300 -0.108 0.000 1.136 94 R CA 2.400 58.503 56.100 0.005 0.000 0.926 94 R CB -0.280 30.058 30.300 0.063 0.000 0.837 94 R HN 0.325 nan 8.270 nan 0.000 0.429 95 D N 0.366 120.726 120.400 -0.068 0.000 2.133 95 D HA -0.240 4.401 4.640 0.000 0.000 0.195 95 D C 1.792 178.081 176.300 -0.019 0.000 0.997 95 D CA 1.601 55.572 54.000 -0.048 0.000 0.840 95 D CB -0.354 40.433 40.800 -0.021 0.000 0.947 95 D HN 0.252 nan 8.370 nan 0.000 0.452 96 M N 1.360 120.920 119.600 -0.066 0.000 2.086 96 M HA -0.064 4.416 4.480 0.000 0.000 0.261 96 M C 1.969 178.138 176.300 -0.217 0.000 1.067 96 M CA 1.928 57.119 55.300 -0.182 0.000 1.116 96 M CB -0.546 31.818 32.600 -0.393 0.000 1.348 96 M HN -0.042 nan 8.290 nan 0.000 0.407 97 A N -0.042 122.661 122.820 -0.195 0.000 1.930 97 A HA -0.109 4.211 4.320 0.000 0.000 0.217 97 A C 2.355 179.711 177.584 -0.381 0.000 1.175 97 A CA 1.764 53.718 52.037 -0.138 0.000 0.627 97 A CB -0.745 18.274 19.000 0.032 0.000 0.815 97 A HN 0.657 nan 8.150 nan 0.000 0.443 98 R N -1.311 118.763 120.500 -0.710 0.000 2.064 98 R HA -0.186 4.155 4.340 0.000 0.000 0.228 98 R C 2.300 178.397 176.300 -0.338 0.000 1.144 98 R CA 1.608 57.110 56.100 -0.997 0.000 0.932 98 R CB -0.681 29.101 30.300 -0.864 0.000 0.833 98 R HN 0.649 nan 8.270 nan 0.000 0.429 99 H N 0.559 119.485 119.070 -0.239 0.000 2.321 99 H HA -0.226 4.330 4.556 0.000 0.000 0.295 99 H C 2.018 177.281 175.328 -0.109 0.000 1.102 99 H CA 2.465 58.449 56.048 -0.106 0.000 1.266 99 H CB -0.221 29.549 29.762 0.013 0.000 1.363 99 H HN 0.305 nan 8.280 nan 0.000 0.492 100 M N -0.348 119.276 119.600 0.039 0.000 2.149 100 M HA -0.160 4.321 4.480 0.000 0.000 0.261 100 M C 2.454 178.752 176.300 -0.004 0.000 1.064 100 M CA 1.659 56.964 55.300 0.008 0.000 1.102 100 M CB -0.119 32.458 32.600 -0.038 0.000 1.369 100 M HN 0.372 nan 8.290 nan 0.000 0.408 101 A N -0.927 121.871 122.820 -0.036 0.000 1.903 101 A HA -0.072 4.248 4.320 0.000 0.000 0.213 101 A C 1.971 179.528 177.584 -0.044 0.000 1.185 101 A CA 1.694 53.727 52.037 -0.007 0.000 0.628 101 A CB -1.007 18.031 19.000 0.063 0.000 0.830 101 A HN 0.446 nan 8.150 nan 0.000 0.446 102 T N 0.745 115.251 114.554 -0.081 0.000 2.597 102 T HA -0.218 4.132 4.350 0.000 0.000 0.267 102 T C 1.755 176.393 174.700 -0.104 0.000 1.053 102 T CA 2.159 64.193 62.100 -0.110 0.000 1.165 102 T CB -0.439 68.324 68.868 -0.176 0.000 0.863 102 T HN 0.327 nan 8.240 nan 0.000 0.427 103 I N 0.310 120.813 120.570 -0.113 0.000 2.252 103 I HA -0.059 4.111 4.170 0.000 0.000 0.245 103 I C 2.235 178.356 176.117 0.007 0.000 1.102 103 I CA 1.005 62.263 61.300 -0.070 0.000 1.385 103 I CB -0.400 37.570 38.000 -0.051 0.000 1.064 103 I HN 0.242 nan 8.210 nan 0.000 0.414 104 I N -0.731 119.873 120.570 0.056 0.000 2.163 104 I HA -0.360 3.810 4.170 0.000 0.000 0.243 104 I C 2.677 178.899 176.117 0.176 0.000 1.085 104 I CA 1.545 62.947 61.300 0.172 0.000 1.347 104 I CB -0.401 37.673 38.000 0.123 0.000 1.044 104 I HN 0.177 nan 8.210 nan 0.000 0.408 105 S N -0.025 115.704 115.700 0.049 0.000 2.368 105 S HA -0.250 4.220 4.470 0.000 0.000 0.224 105 S C 1.981 176.582 174.600 0.001 0.000 1.029 105 S CA 1.789 59.992 58.200 0.005 0.000 0.988 105 S CB -0.192 62.952 63.200 -0.093 0.000 0.838 105 S HN 0.459 nan 8.310 nan 0.000 0.462 106 E N 0.640 120.822 120.200 -0.029 0.000 2.051 106 E HA -0.209 4.141 4.350 0.000 0.000 0.192 106 E C 2.182 178.742 176.600 -0.067 0.000 0.991 106 E CA 1.327 57.697 56.400 -0.050 0.000 0.799 106 E CB -0.139 29.521 29.700 -0.068 0.000 0.748 106 E HN 0.476 nan 8.360 nan 0.000 0.449 107 R N -1.065 119.381 120.500 -0.090 0.000 2.161 107 R HA -0.003 4.338 4.340 0.000 0.000 0.213 107 R C 1.108 177.159 176.300 -0.415 0.000 1.055 107 R CA 0.982 56.925 56.100 -0.262 0.000 0.996 107 R CB -0.081 30.024 30.300 -0.326 0.000 0.901 107 R HN 0.160 nan 8.270 nan 0.000 0.456 108 F N 1.255 121.191 119.950 -0.023 0.000 2.693 108 F HA 0.254 4.781 4.527 0.000 0.000 0.303 108 F C 0.298 176.089 175.800 -0.016 0.000 1.097 108 F CA -0.205 57.786 58.000 -0.015 0.000 1.330 108 F CB -0.176 38.819 39.000 -0.008 0.000 1.067 108 F HN 0.116 nan 8.300 nan 0.000 0.565 109 N N 2.234 120.977 118.700 0.072 0.000 2.689 109 N HA -0.254 4.486 4.740 0.000 0.000 0.263 109 N C -0.447 175.096 175.510 0.055 0.000 0.987 109 N CA 0.368 53.441 53.050 0.038 0.000 0.782 109 N CB -0.380 38.115 38.487 0.013 0.000 0.903 109 N HN 0.411 nan 8.380 nan 0.000 0.547 110 R N -0.062 120.474 120.500 0.060 0.000 2.707 110 R HA 0.458 4.798 4.340 0.000 0.000 0.272 110 R C -2.638 173.658 176.300 -0.007 0.000 1.011 110 R CA -1.446 54.682 56.100 0.047 0.000 0.893 110 R CB 1.952 32.299 30.300 0.078 0.000 1.233 110 R HN 0.066 nan 8.270 nan 0.000 0.464 111 P HA 0.101 nan 4.420 nan 0.000 0.272 111 P C -0.500 176.749 177.300 -0.085 0.000 1.223 111 P CA -0.403 62.610 63.100 -0.144 0.000 0.784 111 P CB 0.599 32.257 31.700 -0.071 0.000 0.923 112 C N 2.543 121.712 119.300 -0.218 0.000 2.783 112 C HA 0.682 5.142 4.460 0.000 0.000 0.312 112 C C -1.404 173.528 174.990 -0.096 0.000 1.182 112 C CA -0.875 58.120 59.018 -0.039 0.000 1.432 112 C CB 0.209 27.962 27.740 0.021 0.000 1.933 112 C HN 0.459 nan 8.230 nan 0.000 0.473 113 Y N 2.432 122.815 120.300 0.139 0.000 2.331 113 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 113 Y C 0.228 176.273 175.900 0.240 0.000 0.992 113 Y CA -0.751 57.467 58.100 0.196 0.000 1.121 113 Y CB 1.728 40.344 38.460 0.260 0.000 1.184 113 Y HN 0.660 nan 8.280 nan 0.000 0.469 114 V N 3.177 123.327 119.914 0.394 0.000 2.531 114 V HA 0.469 4.589 4.120 0.000 0.000 0.301 114 V C -0.374 175.995 176.094 0.459 0.000 1.034 114 V CA -0.805 61.700 62.300 0.341 0.000 0.865 114 V CB 2.100 34.058 31.823 0.225 0.000 0.995 114 V HN 0.806 nan 8.190 nan 0.000 0.424 115 T N 4.573 119.336 114.554 0.349 0.000 2.794 115 T HA 0.309 4.659 4.350 0.000 0.000 0.280 115 T C -0.662 174.179 174.700 0.234 0.000 0.987 115 T CA -0.245 62.020 62.100 0.274 0.000 0.993 115 T CB 1.111 70.015 68.868 0.061 0.000 0.939 115 T HN 0.726 nan 8.240 nan 0.000 0.449 116 W N 4.909 126.245 121.300 0.060 0.000 2.316 116 W HA 0.439 5.099 4.660 0.000 0.000 0.308 116 W C 0.211 176.721 176.519 -0.015 0.000 1.106 116 W CA -0.846 56.493 57.345 -0.011 0.000 1.262 116 W CB 0.954 30.403 29.460 -0.019 0.000 1.233 116 W HN 0.747 nan 8.180 nan 0.000 0.447 117 S N 4.286 119.484 115.700 -0.836 0.000 2.632 117 S HA 0.601 5.071 4.470 0.000 0.000 0.271 117 S C -0.502 173.570 174.600 -0.879 0.000 1.260 117 S CA -0.485 57.319 58.200 -0.661 0.000 1.010 117 S CB 1.918 64.853 63.200 -0.442 0.000 0.965 117 S HN 0.359 nan 8.310 nan 0.000 0.534 118 S N 1.414 116.902 115.700 -0.354 0.000 2.521 118 S HA 0.551 5.021 4.470 0.000 0.000 0.295 118 S C -0.951 173.612 174.600 -0.062 0.000 1.098 118 S CA -0.673 57.444 58.200 -0.139 0.000 0.999 118 S CB 0.850 64.086 63.200 0.061 0.000 1.034 118 S HN 0.636 nan 8.310 nan 0.000 0.483 119 L N 4.538 125.767 121.223 0.010 0.000 2.397 119 L HA 0.353 4.694 4.340 0.000 0.000 0.271 119 L C -1.273 175.623 176.870 0.044 0.000 1.148 119 L CA -1.409 53.450 54.840 0.032 0.000 0.825 119 L CB -0.269 41.840 42.059 0.083 0.000 1.117 119 L HN 0.413 nan 8.230 nan 0.000 0.456 120 P HA -0.261 nan 4.420 nan 0.000 0.216 120 P C 0.935 178.259 177.300 0.040 0.000 1.062 120 P CA 1.652 64.768 63.100 0.026 0.000 0.995 120 P CB 0.167 31.878 31.700 0.018 0.000 0.762 121 S N -1.833 113.893 115.700 0.043 0.000 2.664 121 S HA 0.079 4.549 4.470 0.000 0.000 0.245 121 S C 0.107 174.745 174.600 0.064 0.000 1.019 121 S CA -0.493 57.736 58.200 0.048 0.000 0.996 121 S CB -0.910 62.310 63.200 0.034 0.000 0.878 121 S HN 0.143 nan 8.310 nan 0.000 0.493 122 E N 2.545 122.799 120.200 0.090 0.000 3.495 122 E HA -0.196 4.154 4.350 0.000 0.000 0.272 122 E C -0.345 176.328 176.600 0.121 0.000 0.845 122 E CA 0.545 57.025 56.400 0.134 0.000 0.974 122 E CB 0.242 30.070 29.700 0.214 0.000 0.919 122 E HN 0.372 nan 8.360 nan 0.000 0.556 123 D N 5.308 125.767 120.400 0.097 0.000 2.256 123 D HA 0.098 4.738 4.640 0.000 0.000 0.250 123 D C -1.655 174.711 176.300 0.109 0.000 1.093 123 D CA -2.057 51.990 54.000 0.078 0.000 0.882 123 D CB 1.397 42.222 40.800 0.041 0.000 1.185 123 D HN 0.252 nan 8.370 nan 0.000 0.437 124 P HA -0.195 nan 4.420 nan 0.000 0.217 124 P C 1.365 178.718 177.300 0.089 0.000 1.158 124 P CA 1.505 64.661 63.100 0.094 0.000 0.887 124 P CB 0.149 31.885 31.700 0.060 0.000 0.792 125 S N -0.913 114.823 115.700 0.060 0.000 2.380 125 S HA -0.245 4.226 4.470 0.000 0.000 0.229 125 S C 1.947 176.585 174.600 0.063 0.000 1.043 125 S CA 1.539 59.766 58.200 0.044 0.000 1.038 125 S CB -1.130 62.081 63.200 0.019 0.000 0.872 125 S HN 0.166 nan 8.310 nan 0.000 0.456 126 M N 0.073 119.714 119.600 0.068 0.000 2.192 126 M HA -0.181 4.300 4.480 0.000 0.000 0.259 126 M C 2.051 178.523 176.300 0.287 0.000 1.071 126 M CA 1.410 56.745 55.300 0.058 0.000 1.082 126 M CB -0.468 32.086 32.600 -0.075 0.000 1.373 126 M HN 0.278 nan 8.290 nan 0.000 0.408 127 L N -0.908 120.491 121.223 0.294 0.000 2.049 127 L HA -0.122 4.218 4.340 0.000 0.000 0.203 127 L C 2.282 179.207 176.870 0.093 0.000 1.074 127 L CA 1.057 56.004 54.840 0.178 0.000 0.749 127 L CB -0.497 41.571 42.059 0.016 0.000 0.907 127 L HN 0.053 nan 8.230 nan 0.000 0.439 128 V N -0.419 119.532 119.914 0.062 0.000 2.282 128 V HA -0.334 3.786 4.120 0.000 0.000 0.249 128 V C 2.579 178.703 176.094 0.051 0.000 1.057 128 V CA 1.796 64.113 62.300 0.029 0.000 1.032 128 V CB -1.690 30.139 31.823 0.009 0.000 0.645 128 V HN 0.497 nan 8.190 nan 0.000 0.447 129 A N 0.007 122.866 122.820 0.066 0.000 2.119 129 A HA -0.097 4.223 4.320 0.000 0.000 0.217 129 A C 1.775 179.423 177.584 0.108 0.000 1.153 129 A CA 1.855 53.928 52.037 0.061 0.000 0.692 129 A CB -0.547 18.471 19.000 0.031 0.000 0.799 129 A HN 0.684 nan 8.150 nan 0.000 0.458 130 N N -2.673 116.134 118.700 0.179 0.000 2.170 130 N HA 0.145 4.885 4.740 0.000 0.000 0.222 130 N C 0.939 176.570 175.510 0.200 0.000 1.218 130 N CA 0.122 53.331 53.050 0.264 0.000 0.889 130 N CB 0.016 38.771 38.487 0.446 0.000 1.083 130 N HN 0.623 nan 8.380 nan 0.000 0.520 131 H N 1.618 120.692 119.070 0.006 0.000 2.306 131 H HA -0.186 4.370 4.556 0.000 0.000 0.289 131 H C 1.608 176.895 175.328 -0.068 0.000 1.081 131 H CA 2.113 58.099 56.048 -0.104 0.000 1.163 131 H CB -0.010 29.659 29.762 -0.155 0.000 1.357 131 H HN -0.008 nan 8.280 nan 0.000 0.524 132 L N -0.394 120.937 121.223 0.179 0.000 2.079 132 L HA -0.218 4.123 4.340 0.000 0.000 0.210 132 L C 2.459 179.382 176.870 0.088 0.000 1.081 132 L CA 1.914 56.828 54.840 0.124 0.000 0.752 132 L CB -1.608 40.525 42.059 0.123 0.000 0.896 132 L HN 0.493 nan 8.230 nan 0.000 0.433 133 Y N 0.885 121.198 120.300 0.022 0.000 2.163 133 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 133 Y C 2.564 178.479 175.900 0.025 0.000 1.136 133 Y CA 1.223 59.344 58.100 0.035 0.000 1.147 133 Y CB -0.314 38.183 38.460 0.062 0.000 0.987 133 Y HN 0.032 nan 8.280 nan 0.000 0.509 134 I N -0.401 120.048 120.570 -0.202 0.000 2.226 134 I HA -0.311 3.860 4.170 0.000 0.000 0.245 134 I C 2.393 178.374 176.117 -0.226 0.000 1.100 134 I CA 1.290 62.429 61.300 -0.267 0.000 1.374 134 I CB -0.613 37.304 38.000 -0.139 0.000 1.057 134 I HN 0.252 nan 8.210 nan 0.000 0.413 135 L N 1.070 122.173 121.223 -0.200 0.000 1.971 135 L HA -0.303 4.037 4.340 0.000 0.000 0.215 135 L C 2.701 179.523 176.870 -0.080 0.000 1.072 135 L CA 2.068 56.833 54.840 -0.125 0.000 0.758 135 L CB -0.477 41.519 42.059 -0.106 0.000 0.889 135 L HN 0.173 nan 8.230 nan 0.000 0.433 136 K N -0.717 119.632 120.400 -0.085 0.000 2.032 136 K HA -0.230 4.090 4.320 0.000 0.000 0.209 136 K C 1.993 178.540 176.600 -0.088 0.000 1.048 136 K CA 1.530 57.785 56.287 -0.054 0.000 0.927 136 K CB 0.003 32.495 32.500 -0.013 0.000 0.712 136 K HN 0.066 nan 8.250 nan 0.000 0.441 137 K N 0.316 120.584 120.400 -0.220 0.000 2.365 137 K HA -0.051 4.269 4.320 0.000 0.000 0.199 137 K C 2.086 178.622 176.600 -0.107 0.000 1.045 137 K CA 0.767 56.935 56.287 -0.197 0.000 0.962 137 K CB -0.417 31.862 32.500 -0.368 0.000 0.759 137 K HN 0.297 nan 8.250 nan 0.000 0.469 138 C N 0.488 119.734 119.300 -0.091 0.000 2.522 138 C HA 0.059 4.520 4.460 0.000 0.000 0.280 138 C C 2.522 177.525 174.990 0.022 0.000 1.303 138 C CA -0.108 58.890 59.018 -0.034 0.000 1.709 138 C CB -0.586 27.136 27.740 -0.030 0.000 2.071 138 C HN 0.288 nan 8.230 nan 0.000 0.492 139 L N 1.489 122.744 121.223 0.053 0.000 2.013 139 L HA -0.170 4.170 4.340 0.000 0.000 0.212 139 L C 2.112 179.065 176.870 0.138 0.000 1.073 139 L CA 2.054 56.980 54.840 0.143 0.000 0.753 139 L CB -1.665 40.456 42.059 0.104 0.000 0.890 139 L HN 0.340 nan 8.230 nan 0.000 0.432 140 D N -0.765 119.674 120.400 0.064 0.000 2.116 140 D HA -0.199 4.441 4.640 0.000 0.000 0.193 140 D C 2.196 178.529 176.300 0.055 0.000 0.998 140 D CA 0.950 54.984 54.000 0.057 0.000 0.836 140 D CB -0.239 40.577 40.800 0.027 0.000 0.951 140 D HN 0.147 nan 8.370 nan 0.000 0.449 141 L N 0.428 121.666 121.223 0.025 0.000 1.976 141 L HA -0.132 4.208 4.340 0.000 0.000 0.209 141 L C 2.031 178.893 176.870 -0.013 0.000 1.071 141 L CA 1.440 56.282 54.840 0.003 0.000 0.746 141 L CB -0.999 41.050 42.059 -0.018 0.000 0.890 141 L HN -0.028 nan 8.230 nan 0.000 0.432 142 L N 0.228 121.419 121.223 -0.053 0.000 1.997 142 L HA -0.268 4.072 4.340 0.000 0.000 0.216 142 L C 2.669 179.513 176.870 -0.043 0.000 1.074 142 L CA 2.304 57.018 54.840 -0.211 0.000 0.763 142 L CB -1.553 40.231 42.059 -0.458 0.000 0.890 142 L HN 0.463 nan 8.230 nan 0.000 0.434 143 K N -0.806 119.760 120.400 0.276 0.000 2.044 143 K HA -0.182 4.138 4.320 0.000 0.000 0.210 143 K C 1.965 178.663 176.600 0.163 0.000 1.049 143 K CA 2.295 58.792 56.287 0.351 0.000 0.927 143 K CB -0.792 31.856 32.500 0.247 0.000 0.713 143 K HN 0.286 nan 8.250 nan 0.000 0.443 144 T N 1.216 115.824 114.554 0.090 0.000 2.622 144 T HA -0.102 4.249 4.350 0.000 0.000 0.266 144 T C 1.356 176.078 174.700 0.037 0.000 1.047 144 T CA 1.597 63.729 62.100 0.052 0.000 1.159 144 T CB -0.294 68.593 68.868 0.032 0.000 0.863 144 T HN 0.303 nan 8.240 nan 0.000 0.422 145 E N 0.223 120.429 120.200 0.009 0.000 2.516 145 E HA 0.020 4.371 4.350 0.000 0.000 0.199 145 E C 0.983 177.574 176.600 -0.015 0.000 1.069 145 E CA 0.447 56.839 56.400 -0.014 0.000 0.876 145 E CB 0.128 29.802 29.700 -0.043 0.000 0.843 145 E HN 0.306 nan 8.360 nan 0.000 0.530 146 L N -1.802 119.431 121.223 0.017 0.000 3.327 146 L HA 0.434 4.774 4.340 0.000 0.000 0.168 146 L C 1.093 178.021 176.870 0.096 0.000 1.196 146 L CA 1.062 55.934 54.840 0.054 0.000 0.848 146 L CB -0.602 41.502 42.059 0.075 0.000 1.459 146 L HN 0.049 nan 8.230 nan 0.000 0.574 147 G N 0.000 108.897 108.800 0.162 0.000 5.446 147 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 147 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 147 G CA 0.000 45.172 45.100 0.120 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925