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 3fz2_1_A DATA FIRST_RESID 3 DATA SEQUENCE HXKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEXXXSDTWQ AELHIEVFLP AQVPASELDA WXESRIYPVX SDIPALSDLI DATA SEQUENCE TSXVASGYDY RRDDDAGLWS SADLTYVITY E 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.294 175.328 -0.057 0.000 0.993 3 H CA 0.000 56.024 56.048 -0.041 0.000 1.023 3 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 6 H N -0.445 118.515 119.070 -0.184 0.000 2.352 6 H HA -0.081 4.475 4.556 0.000 0.000 0.299 6 H C 0.869 176.111 175.328 -0.143 0.000 1.097 6 H CA 1.666 57.604 56.048 -0.185 0.000 1.311 6 H CB 0.319 30.007 29.762 -0.124 0.000 1.377 6 H HN 0.111 nan 8.280 nan 0.000 0.504 7 T N 0.527 115.083 114.554 0.003 0.000 2.788 7 T HA -0.125 4.225 4.350 0.000 0.000 0.268 7 T C 1.762 176.368 174.700 -0.158 0.000 1.044 7 T CA 1.285 63.325 62.100 -0.100 0.000 1.139 7 T CB -0.110 68.646 68.868 -0.187 0.000 0.867 7 T HN 0.459 nan 8.240 nan 0.000 0.454 8 E N 0.595 120.716 120.200 -0.132 0.000 2.072 8 E HA -0.005 4.345 4.350 0.000 0.000 0.191 8 E C 2.222 178.758 176.600 -0.106 0.000 0.985 8 E CA 0.658 56.988 56.400 -0.116 0.000 0.801 8 E CB -0.205 29.465 29.700 -0.051 0.000 0.750 8 E HN 0.397 nan 8.360 nan 0.000 0.452 9 L N 0.610 121.762 121.223 -0.118 0.000 1.970 9 L HA -0.221 4.119 4.340 0.000 0.000 0.212 9 L C 2.653 179.454 176.870 -0.114 0.000 1.071 9 L CA 1.444 56.198 54.840 -0.144 0.000 0.751 9 L CB -0.464 41.456 42.059 -0.231 0.000 0.889 9 L HN 0.089 nan 8.230 nan 0.000 0.432 10 R N -0.128 120.314 120.500 -0.097 0.000 2.083 10 R HA -0.164 4.176 4.340 0.000 0.000 0.237 10 R C 2.405 178.667 176.300 -0.063 0.000 1.137 10 R CA 1.399 57.463 56.100 -0.061 0.000 0.951 10 R CB -0.615 29.669 30.300 -0.027 0.000 0.851 10 R HN 0.386 nan 8.270 nan 0.000 0.434 11 A N 1.439 124.207 122.820 -0.087 0.000 1.917 11 A HA -0.200 4.120 4.320 0.000 0.000 0.219 11 A C 2.408 179.936 177.584 -0.092 0.000 1.182 11 A CA 1.941 53.920 52.037 -0.097 0.000 0.633 11 A CB -0.694 18.228 19.000 -0.129 0.000 0.819 11 A HN 0.438 nan 8.150 nan 0.000 0.448 12 A N -0.659 122.108 122.820 -0.088 0.000 1.877 12 A HA -0.004 4.316 4.320 0.000 0.000 0.216 12 A C 2.249 179.783 177.584 -0.083 0.000 1.186 12 A CA 1.876 53.865 52.037 -0.080 0.000 0.620 12 A CB -0.977 17.978 19.000 -0.076 0.000 0.822 12 A HN 0.443 nan 8.150 nan 0.000 0.443 13 V N 0.102 119.969 119.914 -0.080 0.000 2.295 13 V HA -0.258 3.862 4.120 0.000 0.000 0.246 13 V C 2.574 178.622 176.094 -0.077 0.000 1.049 13 V CA 1.934 64.192 62.300 -0.069 0.000 1.024 13 V CB -0.904 30.888 31.823 -0.051 0.000 0.648 13 V HN 0.551 nan 8.190 nan 0.000 0.447 14 L N -0.043 121.128 121.223 -0.087 0.000 2.012 14 L HA -0.218 4.122 4.340 0.000 0.000 0.210 14 L C 2.472 179.168 176.870 -0.290 0.000 1.073 14 L CA 1.833 56.569 54.840 -0.173 0.000 0.748 14 L CB -0.856 41.135 42.059 -0.113 0.000 0.891 14 L HN 0.338 nan 8.230 nan 0.000 0.431 15 D N 0.177 120.464 120.400 -0.188 0.000 2.104 15 D HA -0.188 4.452 4.640 0.000 0.000 0.194 15 D C 2.224 178.435 176.300 -0.148 0.000 0.994 15 D CA 1.642 55.540 54.000 -0.170 0.000 0.830 15 D CB -0.185 40.550 40.800 -0.107 0.000 0.959 15 D HN 0.351 nan 8.370 nan 0.000 0.452 16 A N 0.563 123.319 122.820 -0.107 0.000 1.972 16 A HA -0.096 4.224 4.320 0.000 0.000 0.219 16 A C 2.384 179.943 177.584 -0.042 0.000 1.169 16 A CA 0.839 52.841 52.037 -0.058 0.000 0.635 16 A CB -0.631 18.341 19.000 -0.047 0.000 0.810 16 A HN 0.204 nan 8.150 nan 0.000 0.446 17 L N -1.344 119.818 121.223 -0.102 0.000 2.179 17 L HA -0.077 4.263 4.340 0.000 0.000 0.208 17 L C 2.520 179.339 176.870 -0.085 0.000 1.096 17 L CA 1.487 56.308 54.840 -0.033 0.000 0.779 17 L CB -0.317 41.779 42.059 0.063 0.000 0.922 17 L HN 0.547 nan 8.230 nan 0.000 0.443 18 E N 0.527 120.461 120.200 -0.444 0.000 2.299 18 E HA -0.198 4.152 4.350 0.000 0.000 0.193 18 E C 2.112 178.683 176.600 -0.048 0.000 0.998 18 E CA 0.425 56.605 56.400 -0.367 0.000 0.851 18 E CB 0.313 29.646 29.700 -0.611 0.000 0.795 18 E HN 0.265 nan 8.360 nan 0.000 0.492 19 K N -0.416 119.962 120.400 -0.038 0.000 2.243 19 K HA -0.138 4.183 4.320 0.000 0.000 0.201 19 K C 2.133 178.765 176.600 0.054 0.000 1.051 19 K CA 0.760 57.050 56.287 0.006 0.000 0.970 19 K CB -0.018 32.476 32.500 -0.009 0.000 0.755 19 K HN 0.184 nan 8.250 nan 0.000 0.465 20 H N -0.071 119.001 119.070 0.002 0.000 2.384 20 H HA 0.024 4.580 4.556 0.000 0.000 0.300 20 H C -0.499 174.849 175.328 0.032 0.000 1.057 20 H CA 1.163 57.221 56.048 0.017 0.000 1.370 20 H CB 0.491 30.266 29.762 0.022 0.000 1.417 20 H HN 0.171 nan 8.280 nan 0.000 0.527 21 D N -0.922 119.642 120.400 0.272 0.000 2.936 21 D HA 0.117 4.757 4.640 0.000 0.000 0.238 21 D C 0.371 176.833 176.300 0.270 0.000 1.248 21 D CA -0.185 53.942 54.000 0.211 0.000 0.903 21 D CB 1.741 42.662 40.800 0.202 0.000 1.544 21 D HN 0.155 nan 8.370 nan 0.000 0.543 22 T N -0.008 114.661 114.554 0.192 0.000 3.086 22 T HA 0.221 4.571 4.350 0.000 0.000 0.250 22 T C 1.827 176.669 174.700 0.237 0.000 1.074 22 T CA 0.322 62.562 62.100 0.233 0.000 0.988 22 T CB 0.388 69.339 68.868 0.138 0.000 0.988 22 T HN 0.353 nan 8.240 nan 0.000 0.530 23 G N 2.106 111.035 108.800 0.215 0.000 2.459 23 G HA2 0.175 4.135 3.960 0.000 0.000 0.217 23 G HA3 0.175 4.135 3.960 0.000 0.000 0.217 23 G C 0.884 175.984 174.900 0.334 0.000 1.183 23 G CA 0.437 45.697 45.100 0.266 0.000 0.776 23 G HN 0.853 nan 8.290 nan 0.000 0.552 24 A N -0.868 122.167 122.820 0.359 0.000 2.310 24 A HA 0.578 4.898 4.320 0.000 0.000 0.260 24 A C 0.121 177.591 177.584 -0.190 0.000 1.112 24 A CA 0.262 52.305 52.037 0.011 0.000 0.804 24 A CB 0.327 19.201 19.000 -0.209 0.000 1.081 24 A HN 0.154 nan 8.150 nan 0.000 0.499 25 T N 1.393 115.807 114.554 -0.233 0.000 2.893 25 T HA 0.488 4.838 4.350 0.000 0.000 0.324 25 T C -0.818 173.817 174.700 -0.109 0.000 1.082 25 T CA 0.123 62.158 62.100 -0.107 0.000 0.983 25 T CB -0.418 68.439 68.868 -0.018 0.000 1.005 25 T HN 0.330 nan 8.240 nan 0.000 0.475 26 F N 2.922 122.910 119.950 0.064 0.000 2.443 26 F HA 0.513 5.040 4.527 0.000 0.000 0.353 26 F C 0.171 175.942 175.800 -0.049 0.000 1.101 26 F CA -0.612 57.453 58.000 0.109 0.000 1.226 26 F CB 0.423 39.470 39.000 0.078 0.000 1.140 26 F HN 0.411 nan 8.300 nan 0.000 0.557 27 F N 0.895 120.976 119.950 0.218 0.000 2.540 27 F HA 0.232 4.759 4.527 0.000 0.000 0.317 27 F C -0.263 175.612 175.800 0.124 0.000 1.104 27 F CA -1.304 56.764 58.000 0.113 0.000 0.913 27 F CB 1.568 40.589 39.000 0.035 0.000 1.170 27 F HN 0.299 nan 8.300 nan 0.000 0.450 28 D N 2.343 122.873 120.400 0.216 0.000 2.441 28 D HA 0.512 5.152 4.640 0.000 0.000 0.221 28 D C 0.124 176.508 176.300 0.140 0.000 1.156 28 D CA 0.686 54.775 54.000 0.148 0.000 0.896 28 D CB 0.208 41.045 40.800 0.062 0.000 1.028 28 D HN 0.899 nan 8.370 nan 0.000 0.509 29 G N 2.786 111.693 108.800 0.179 0.000 2.617 29 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 29 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 29 G C -0.639 174.233 174.900 -0.046 0.000 1.214 29 G CA -1.048 44.110 45.100 0.096 0.000 0.796 29 G HN 0.609 nan 8.290 nan 0.000 0.654 30 R N 1.905 122.160 120.500 -0.408 0.000 2.347 30 R HA 0.531 4.871 4.340 0.000 0.000 0.304 30 R C -1.325 174.662 176.300 -0.522 0.000 1.072 30 R CA -0.842 54.877 56.100 -0.635 0.000 0.980 30 R CB 0.492 30.026 30.300 -1.276 0.000 0.986 30 R HN 0.549 nan 8.270 nan 0.000 0.448 31 P HA 0.347 nan 4.420 nan 0.000 0.286 31 P C -0.985 175.829 177.300 -0.810 0.000 1.292 31 P CA -0.475 62.168 63.100 -0.762 0.000 0.842 31 P CB 2.003 33.048 31.700 -1.093 0.000 1.207 32 A N 0.033 122.475 122.820 -0.630 0.000 2.011 32 A HA 0.504 4.824 4.320 0.000 0.000 0.204 32 A C 1.243 178.581 177.584 -0.410 0.000 1.520 32 A CA 0.891 52.692 52.037 -0.394 0.000 0.819 32 A CB -0.950 17.936 19.000 -0.191 0.000 1.087 32 A HN 0.535 nan 8.150 nan 0.000 0.526 33 V N -0.019 119.671 119.914 -0.374 0.000 2.686 33 V HA 0.591 4.711 4.120 0.000 0.000 0.295 33 V C -0.455 175.373 176.094 -0.443 0.000 1.055 33 V CA -0.014 62.139 62.300 -0.245 0.000 1.050 33 V CB 0.116 31.854 31.823 -0.141 0.000 0.984 33 V HN 0.346 nan 8.190 nan 0.000 0.482 34 F N 2.230 122.067 119.950 -0.188 0.000 2.576 34 F HA 0.459 4.986 4.527 0.000 0.000 0.313 34 F C -0.153 175.486 175.800 -0.267 0.000 1.078 34 F CA -1.007 56.781 58.000 -0.355 0.000 0.921 34 F CB 2.338 41.033 39.000 -0.509 0.000 1.232 34 F HN 0.585 nan 8.300 nan 0.000 0.459 35 D N 2.248 122.625 120.400 -0.038 0.000 2.274 35 D HA 0.192 4.832 4.640 0.000 0.000 0.239 35 D C 1.017 177.167 176.300 -0.251 0.000 1.104 35 D CA 0.247 54.199 54.000 -0.080 0.000 0.840 35 D CB 1.738 42.522 40.800 -0.026 0.000 1.100 35 D HN 0.872 nan 8.370 nan 0.000 0.477 36 E N 2.243 122.382 120.200 -0.101 0.000 2.253 36 E HA -0.255 4.095 4.350 0.000 0.000 0.202 36 E C 1.802 178.382 176.600 -0.032 0.000 1.014 36 E CA 1.883 58.288 56.400 0.008 0.000 0.823 36 E CB -0.359 29.417 29.700 0.127 0.000 0.736 36 E HN 0.586 nan 8.360 nan 0.000 0.478 37 A N 1.133 123.909 122.820 -0.074 0.000 1.897 37 A HA -0.126 4.194 4.320 0.000 0.000 0.215 37 A C 2.074 179.601 177.584 -0.095 0.000 1.181 37 A CA 1.443 53.457 52.037 -0.038 0.000 0.620 37 A CB -0.160 18.830 19.000 -0.017 0.000 0.821 37 A HN 0.446 nan 8.150 nan 0.000 0.443 38 D N -0.171 120.103 120.400 -0.211 0.000 2.203 38 D HA -0.143 4.497 4.640 0.000 0.000 0.199 38 D C 0.179 176.329 176.300 -0.250 0.000 0.997 38 D CA 0.768 54.648 54.000 -0.201 0.000 0.863 38 D CB -0.403 40.284 40.800 -0.189 0.000 0.928 38 D HN 0.540 nan 8.370 nan 0.000 0.458 39 F N 1.052 120.899 119.950 -0.171 0.000 2.538 39 F HA 0.151 4.678 4.527 0.000 0.000 0.371 39 F C -1.617 174.094 175.800 -0.149 0.000 1.087 39 F CA -1.958 55.907 58.000 -0.225 0.000 1.250 39 F CB 0.162 39.050 39.000 -0.188 0.000 1.110 39 F HN -0.259 nan 8.300 nan 0.000 0.570 40 P HA 0.241 nan 4.420 nan 0.000 0.276 40 P C -1.090 176.063 177.300 -0.245 0.000 1.235 40 P CA -0.183 62.768 63.100 -0.250 0.000 0.772 40 P CB 1.071 32.306 31.700 -0.775 0.000 0.871 41 A N 3.005 125.703 122.820 -0.203 0.000 2.325 41 A HA 0.703 5.023 4.320 0.000 0.000 0.333 41 A C -0.874 176.656 177.584 -0.090 0.000 1.155 41 A CA -0.601 51.330 52.037 -0.177 0.000 0.814 41 A CB 1.085 19.804 19.000 -0.468 0.000 1.206 41 A HN 0.365 nan 8.150 nan 0.000 0.482 42 V N 0.875 120.783 119.914 -0.011 0.000 2.623 42 V HA 0.688 4.808 4.120 0.000 0.000 0.304 42 V C 0.018 176.310 176.094 0.330 0.000 1.054 42 V CA -0.198 62.163 62.300 0.101 0.000 0.882 42 V CB 1.588 33.365 31.823 -0.076 0.000 1.002 42 V HN 1.338 nan 8.190 nan 0.000 0.424 43 A N 4.531 127.601 122.820 0.416 0.000 2.342 43 A HA 0.898 5.218 4.320 0.000 0.000 0.323 43 A C -1.013 176.817 177.584 0.410 0.000 1.125 43 A CA -0.575 51.732 52.037 0.450 0.000 0.785 43 A CB 1.777 21.035 19.000 0.430 0.000 1.221 43 A HN 0.662 nan 8.150 nan 0.000 0.463 44 V N 3.691 123.817 119.914 0.352 0.000 2.417 44 V HA 0.669 4.790 4.120 0.000 0.000 0.291 44 V C -0.798 175.441 176.094 0.240 0.000 1.024 44 V CA -0.182 62.241 62.300 0.204 0.000 0.861 44 V CB 0.528 32.438 31.823 0.144 0.000 0.985 44 V HN 0.959 nan 8.190 nan 0.000 0.436 45 Y N 3.431 123.781 120.300 0.082 0.000 2.656 45 Y HA 0.826 5.376 4.550 0.000 0.000 0.334 45 Y C -1.652 174.280 175.900 0.054 0.000 1.179 45 Y CA -1.652 56.464 58.100 0.027 0.000 1.050 45 Y CB 1.354 39.799 38.460 -0.024 0.000 1.308 45 Y HN 0.380 nan 8.280 nan 0.000 0.456 46 L N 2.289 123.600 121.223 0.146 0.000 2.334 46 L HA 0.885 5.225 4.340 0.000 0.000 0.273 46 L C -0.313 176.670 176.870 0.188 0.000 1.013 46 L CA -0.745 54.151 54.840 0.093 0.000 0.816 46 L CB 2.433 44.429 42.059 -0.105 0.000 1.278 46 L HN 0.975 nan 8.230 nan 0.000 0.431 47 T N -2.565 112.129 114.554 0.233 0.000 2.896 47 T HA 0.593 4.943 4.350 0.000 0.000 0.297 47 T C 0.574 175.398 174.700 0.206 0.000 1.108 47 T CA -0.161 62.074 62.100 0.224 0.000 1.004 47 T CB 1.785 70.821 68.868 0.280 0.000 1.159 47 T HN 0.980 nan 8.240 nan 0.000 0.499 48 G N 0.551 109.460 108.800 0.182 0.000 2.203 48 G HA2 0.040 4.000 3.960 0.000 0.000 0.263 48 G HA3 0.040 4.000 3.960 0.000 0.000 0.263 48 G C 0.458 175.487 174.900 0.216 0.000 1.012 48 G CA 0.101 45.304 45.100 0.172 0.000 0.749 48 G HN 1.700 nan 8.290 nan 0.000 0.512 49 A N 0.378 123.369 122.820 0.285 0.000 2.515 49 A HA 0.513 4.833 4.320 0.000 0.000 0.263 49 A C 0.699 178.615 177.584 0.553 0.000 1.096 49 A CA 1.047 53.371 52.037 0.479 0.000 0.769 49 A CB 0.018 19.340 19.000 0.537 0.000 1.040 49 A HN 1.248 nan 8.150 nan 0.000 0.505 50 E N 2.571 122.994 120.200 0.372 0.000 2.340 50 E HA 0.412 4.762 4.350 0.000 0.000 0.273 50 E C -1.318 174.865 176.600 -0.696 0.000 0.891 50 E CA -0.910 55.422 56.400 -0.114 0.000 0.757 50 E CB 0.932 30.593 29.700 -0.066 0.000 1.231 50 E HN 0.509 nan 8.360 nan 0.000 0.439 51 Y N 2.323 121.768 120.300 -1.425 0.000 2.442 51 Y HA 0.109 4.659 4.550 0.000 0.000 0.330 51 Y C 0.857 176.370 175.900 -0.645 0.000 1.129 51 Y CA 0.976 58.192 58.100 -1.474 0.000 1.365 51 Y CB 1.209 39.014 38.460 -1.093 0.000 1.233 51 Y HN 0.714 nan 8.280 nan 0.000 0.529 52 T N 1.547 115.436 114.554 -1.109 0.000 2.990 52 T HA 0.614 4.964 4.350 0.000 0.000 0.250 52 T C 0.740 174.952 174.700 -0.813 0.000 1.041 52 T CA 0.214 61.870 62.100 -0.740 0.000 1.010 52 T CB 0.104 68.726 68.868 -0.411 0.000 1.003 52 T HN 1.075 nan 8.240 nan 0.000 0.499 53 G N 0.728 108.737 108.800 -1.319 0.000 2.332 53 G HA2 0.264 4.224 3.960 0.000 0.000 0.265 53 G HA3 0.264 4.224 3.960 0.000 0.000 0.265 53 G C -1.384 173.353 174.900 -0.271 0.000 1.329 53 G CA -0.799 43.892 45.100 -0.682 0.000 0.949 53 G HN 0.225 nan 8.290 nan 0.000 0.476 59 D N 1.746 122.263 120.400 0.195 0.000 2.468 59 D HA 0.611 5.251 4.640 0.000 0.000 0.272 59 D C 0.054 176.582 176.300 0.381 0.000 1.221 59 D CA -0.168 54.045 54.000 0.355 0.000 0.860 59 D CB 0.252 41.278 40.800 0.377 0.000 1.190 59 D HN 0.579 nan 8.370 nan 0.000 0.509 60 T N 1.101 115.743 114.554 0.147 0.000 2.829 60 T HA 0.329 4.679 4.350 0.000 0.000 0.293 60 T C -0.406 174.236 174.700 -0.097 0.000 0.970 60 T CA 0.357 62.450 62.100 -0.010 0.000 1.168 60 T CB 0.175 68.955 68.868 -0.147 0.000 0.911 60 T HN 0.544 nan 8.240 nan 0.000 0.535 61 W N 1.273 122.335 121.300 -0.396 0.000 2.894 61 W HA 0.620 5.280 4.660 0.000 0.000 0.345 61 W C 0.039 176.254 176.519 -0.507 0.000 1.152 61 W CA -0.833 56.232 57.345 -0.467 0.000 1.089 61 W CB 1.489 30.569 29.460 -0.634 0.000 1.454 61 W HN 0.513 nan 8.180 nan 0.000 0.589 62 Q N 1.004 120.802 119.800 -0.004 0.000 2.377 62 Q HA 0.717 5.057 4.340 0.000 0.000 0.279 62 Q C -1.500 174.670 176.000 0.284 0.000 1.049 62 Q CA -0.597 55.260 55.803 0.091 0.000 0.825 62 Q CB 2.342 31.092 28.738 0.020 0.000 1.401 62 Q HN 0.610 nan 8.270 nan 0.000 0.404 63 A N 2.273 125.283 122.820 0.317 0.000 2.586 63 A HA 0.559 4.879 4.320 0.000 0.000 0.290 63 A C -1.868 175.818 177.584 0.169 0.000 1.086 63 A CA -0.673 51.528 52.037 0.272 0.000 0.665 63 A CB 1.912 21.104 19.000 0.320 0.000 1.279 63 A HN 0.725 nan 8.150 nan 0.000 0.423 64 E N 0.338 120.615 120.200 0.129 0.000 2.133 64 E HA 0.506 4.856 4.350 0.000 0.000 0.274 64 E C -1.492 175.122 176.600 0.023 0.000 0.930 64 E CA -0.606 55.817 56.400 0.039 0.000 0.770 64 E CB 1.124 30.834 29.700 0.018 0.000 1.104 64 E HN 0.564 nan 8.360 nan 0.000 0.403 65 L N 6.084 127.287 121.223 -0.034 0.000 2.265 65 L HA 0.274 4.614 4.340 0.000 0.000 0.288 65 L C -1.074 175.700 176.870 -0.160 0.000 1.058 65 L CA -0.083 54.736 54.840 -0.035 0.000 0.809 65 L CB 0.596 42.662 42.059 0.013 0.000 1.179 65 L HN 0.614 nan 8.230 nan 0.000 0.429 66 H N 6.101 124.964 119.070 -0.346 0.000 2.492 66 H HA 0.500 5.056 4.556 0.000 0.000 0.345 66 H C -0.942 174.154 175.328 -0.386 0.000 1.136 66 H CA -0.606 55.140 56.048 -0.504 0.000 1.202 66 H CB 2.082 31.148 29.762 -1.159 0.000 1.524 66 H HN 0.485 nan 8.280 nan 0.000 0.506 67 I N 2.391 122.898 120.570 -0.106 0.000 2.521 67 I HA 0.087 4.257 4.170 0.000 0.000 0.277 67 I C -0.246 175.846 176.117 -0.041 0.000 1.054 67 I CA -0.052 61.240 61.300 -0.013 0.000 1.117 67 I CB 1.764 39.782 38.000 0.030 0.000 1.217 67 I HN 0.497 nan 8.210 nan 0.000 0.469 68 E N 5.429 125.647 120.200 0.029 0.000 2.145 68 E HA 0.521 4.871 4.350 0.000 0.000 0.270 68 E C -1.406 175.112 176.600 -0.136 0.000 0.906 68 E CA -0.687 55.647 56.400 -0.110 0.000 0.761 68 E CB 2.289 31.946 29.700 -0.071 0.000 1.116 68 E HN 0.357 nan 8.360 nan 0.000 0.408 69 V N 6.205 125.951 119.914 -0.280 0.000 2.439 69 V HA 0.467 4.587 4.120 0.000 0.000 0.282 69 V C -1.289 174.539 176.094 -0.444 0.000 1.039 69 V CA -0.275 61.868 62.300 -0.261 0.000 0.913 69 V CB 0.400 32.051 31.823 -0.287 0.000 0.983 69 V HN 0.546 nan 8.190 nan 0.000 0.460 70 F N 6.455 126.210 119.950 -0.325 0.000 2.480 70 F HA 0.763 5.290 4.527 0.000 0.000 0.329 70 F C 0.119 175.709 175.800 -0.349 0.000 1.091 70 F CA -0.686 57.136 58.000 -0.296 0.000 0.972 70 F CB 1.640 40.381 39.000 -0.431 0.000 1.150 70 F HN 0.285 nan 8.300 nan 0.000 0.467 71 L N 2.001 123.079 121.223 -0.242 0.000 2.403 71 L HA 0.566 4.906 4.340 0.000 0.000 0.253 71 L C -2.674 173.762 176.870 -0.724 0.000 1.045 71 L CA -2.418 52.126 54.840 -0.493 0.000 0.845 71 L CB 2.822 44.715 42.059 -0.277 0.000 1.447 71 L HN 0.295 nan 8.230 nan 0.000 0.411 72 P HA 0.067 nan 4.420 nan 0.000 0.270 72 P C -0.050 177.098 177.300 -0.253 0.000 1.223 72 P CA -0.012 62.748 63.100 -0.566 0.000 0.785 72 P CB 0.765 32.253 31.700 -0.354 0.000 0.923 73 A N 1.926 124.648 122.820 -0.163 0.000 1.908 73 A HA -0.265 4.055 4.320 0.000 0.000 0.218 73 A C 2.117 179.649 177.584 -0.086 0.000 1.181 73 A CA 1.520 53.492 52.037 -0.108 0.000 0.627 73 A CB -1.476 17.462 19.000 -0.104 0.000 0.818 73 A HN 0.589 nan 8.150 nan 0.000 0.445 74 Q N 0.464 120.216 119.800 -0.080 0.000 2.197 74 Q HA -0.154 4.186 4.340 0.000 0.000 0.211 74 Q C 0.545 176.514 176.000 -0.052 0.000 0.993 74 Q CA 1.403 57.172 55.803 -0.057 0.000 0.883 74 Q CB -0.873 27.837 28.738 -0.047 0.000 0.916 74 Q HN 0.366 nan 8.270 nan 0.000 0.418 75 V N 4.206 124.083 119.914 -0.063 0.000 2.694 75 V HA 0.006 4.126 4.120 0.000 0.000 0.306 75 V C -1.761 174.313 176.094 -0.034 0.000 1.054 75 V CA -0.441 61.832 62.300 -0.045 0.000 1.161 75 V CB 0.538 32.328 31.823 -0.055 0.000 0.916 75 V HN 0.369 nan 8.190 nan 0.000 0.490 76 P HA 0.281 nan 4.420 nan 0.000 0.281 76 P C 0.396 177.684 177.300 -0.019 0.000 1.249 76 P CA -0.360 62.722 63.100 -0.029 0.000 0.810 76 P CB 1.486 33.174 31.700 -0.020 0.000 1.008 77 A N 2.511 125.295 122.820 -0.060 0.000 1.958 77 A HA -0.210 4.110 4.320 0.000 0.000 0.221 77 A C 2.266 179.879 177.584 0.047 0.000 1.178 77 A CA 2.366 54.362 52.037 -0.068 0.000 0.642 77 A CB -1.707 17.119 19.000 -0.290 0.000 0.816 77 A HN 0.599 nan 8.150 nan 0.000 0.453 78 S N -0.985 114.733 115.700 0.031 0.000 2.399 78 S HA -0.171 4.299 4.470 0.000 0.000 0.231 78 S C 1.843 176.509 174.600 0.111 0.000 1.022 78 S CA 1.354 59.596 58.200 0.070 0.000 0.983 78 S CB -0.228 62.995 63.200 0.038 0.000 0.803 78 S HN 0.769 nan 8.310 nan 0.000 0.480 79 E N 0.863 121.122 120.200 0.098 0.000 2.106 79 E HA -0.080 4.270 4.350 0.000 0.000 0.192 79 E C 1.846 178.562 176.600 0.193 0.000 0.984 79 E CA 0.702 57.180 56.400 0.129 0.000 0.806 79 E CB -0.076 29.677 29.700 0.088 0.000 0.750 79 E HN 0.444 nan 8.360 nan 0.000 0.458 80 L N 0.722 122.054 121.223 0.181 0.000 2.027 80 L HA -0.175 4.165 4.340 0.000 0.000 0.206 80 L C 2.114 179.182 176.870 0.331 0.000 1.074 80 L CA 1.031 56.005 54.840 0.224 0.000 0.745 80 L CB -0.341 41.852 42.059 0.223 0.000 0.898 80 L HN 0.094 nan 8.230 nan 0.000 0.433 81 D N 0.408 121.013 120.400 0.342 0.000 2.104 81 D HA -0.188 4.452 4.640 0.000 0.000 0.194 81 D C 2.232 178.692 176.300 0.267 0.000 0.994 81 D CA 1.583 55.786 54.000 0.339 0.000 0.830 81 D CB -0.139 40.804 40.800 0.238 0.000 0.959 81 D HN 0.303 nan 8.370 nan 0.000 0.452 82 A N 0.897 123.849 122.820 0.220 0.000 1.908 82 A HA -0.165 4.155 4.320 0.000 0.000 0.218 82 A C 1.324 179.033 177.584 0.209 0.000 1.181 82 A CA 0.739 52.881 52.037 0.175 0.000 0.627 82 A CB -0.785 18.302 19.000 0.145 0.000 0.818 82 A HN 0.371 nan 8.150 nan 0.000 0.445 86 S N -0.639 115.086 115.700 0.042 0.000 2.502 86 S HA 0.223 4.693 4.470 0.000 0.000 0.215 86 S C 1.811 176.390 174.600 -0.036 0.000 1.009 86 S CA 0.704 58.901 58.200 -0.005 0.000 0.908 86 S CB 0.154 63.328 63.200 -0.043 0.000 0.801 86 S HN 0.449 nan 8.310 nan 0.000 0.505 87 R N -0.373 120.062 120.500 -0.109 0.000 2.435 87 R HA 0.449 4.789 4.340 0.000 0.000 0.221 87 R C 1.055 177.308 176.300 -0.078 0.000 0.885 87 R CA 0.013 56.026 56.100 -0.146 0.000 1.018 87 R CB 0.201 30.228 30.300 -0.455 0.000 1.259 87 R HN 0.307 nan 8.270 nan 0.000 0.597 88 I N -0.300 120.293 120.570 0.038 0.000 3.341 88 I HA 0.020 4.190 4.170 0.000 0.000 0.243 88 I C 1.870 178.009 176.117 0.036 0.000 1.094 88 I CA 0.676 62.017 61.300 0.068 0.000 1.507 88 I CB -1.223 36.865 38.000 0.146 0.000 1.441 88 I HN -0.069 nan 8.210 nan 0.000 0.465 89 Y N 2.056 122.389 120.300 0.055 0.000 2.029 89 Y HA -0.243 4.307 4.550 0.000 0.000 0.269 89 Y C -0.055 175.845 175.900 -0.001 0.000 1.201 89 Y CA 2.952 61.087 58.100 0.057 0.000 1.115 89 Y CB -2.324 36.170 38.460 0.057 0.000 0.945 89 Y HN 0.191 nan 8.280 nan 0.000 0.497 90 P HA -0.188 nan 4.420 nan 0.000 0.217 90 P C 0.617 177.900 177.300 -0.028 0.000 1.158 90 P CA 1.737 64.857 63.100 0.032 0.000 0.887 90 P CB -0.156 31.528 31.700 -0.025 0.000 0.792 94 D N 0.314 120.703 120.400 -0.019 0.000 2.470 94 D HA 0.513 5.153 4.640 0.000 0.000 0.233 94 D C -1.460 174.822 176.300 -0.031 0.000 1.372 94 D CA -0.150 53.836 54.000 -0.023 0.000 0.994 94 D CB 1.038 41.837 40.800 -0.002 0.000 1.377 94 D HN 0.396 nan 8.370 nan 0.000 0.586 95 I N 5.990 126.530 120.570 -0.050 0.000 2.782 95 I HA 0.246 4.416 4.170 0.000 0.000 0.279 95 I C -1.488 174.602 176.117 -0.045 0.000 1.247 95 I CA -1.706 59.564 61.300 -0.051 0.000 1.062 95 I CB 1.600 39.553 38.000 -0.078 0.000 1.421 95 I HN 0.231 nan 8.210 nan 0.000 0.558 96 P HA -0.300 nan 4.420 nan 0.000 0.218 96 P C 1.491 178.775 177.300 -0.025 0.000 1.152 96 P CA 1.729 64.815 63.100 -0.023 0.000 0.857 96 P CB 0.399 32.091 31.700 -0.014 0.000 0.787 97 A N -0.225 122.577 122.820 -0.030 0.000 1.902 97 A HA -0.168 4.152 4.320 0.000 0.000 0.217 97 A C 2.279 179.840 177.584 -0.039 0.000 1.181 97 A CA 1.747 53.765 52.037 -0.031 0.000 0.623 97 A CB -1.539 17.439 19.000 -0.036 0.000 0.818 97 A HN 0.241 nan 8.150 nan 0.000 0.443 98 L N -0.588 120.603 121.223 -0.053 0.000 2.056 98 L HA -0.038 4.302 4.340 0.000 0.000 0.207 98 L C 2.483 179.323 176.870 -0.049 0.000 1.078 98 L CA 2.517 57.318 54.840 -0.066 0.000 0.749 98 L CB -0.751 41.251 42.059 -0.094 0.000 0.901 98 L HN 0.285 nan 8.230 nan 0.000 0.433 99 S N -0.598 115.077 115.700 -0.043 0.000 2.383 99 S HA -0.211 4.260 4.470 0.000 0.000 0.229 99 S C 1.649 176.245 174.600 -0.007 0.000 1.030 99 S CA 1.634 59.819 58.200 -0.026 0.000 1.002 99 S CB -0.530 62.656 63.200 -0.024 0.000 0.829 99 S HN 0.626 nan 8.310 nan 0.000 0.467 100 D N 0.809 121.205 120.400 -0.008 0.000 2.269 100 D HA 0.009 4.649 4.640 0.000 0.000 0.208 100 D C 1.733 178.040 176.300 0.012 0.000 0.963 100 D CA 0.675 54.677 54.000 0.003 0.000 0.864 100 D CB -0.108 40.692 40.800 -0.000 0.000 0.936 100 D HN 0.425 nan 8.370 nan 0.000 0.505 101 L N 0.581 121.807 121.223 0.004 0.000 2.307 101 L HA 0.159 4.499 4.340 0.000 0.000 0.211 101 L C 1.469 178.370 176.870 0.053 0.000 1.099 101 L CA 0.269 55.117 54.840 0.013 0.000 0.816 101 L CB -0.027 42.017 42.059 -0.025 0.000 0.952 101 L HN 0.020 nan 8.230 nan 0.000 0.455 102 I N -4.356 116.246 120.570 0.053 0.000 3.217 102 I HA 0.329 4.499 4.170 0.000 0.000 0.308 102 I C 1.001 177.175 176.117 0.094 0.000 1.091 102 I CA -0.509 60.859 61.300 0.114 0.000 1.013 102 I CB 1.784 39.843 38.000 0.097 0.000 1.250 102 I HN -0.122 nan 8.210 nan 0.000 0.496 103 T N -1.707 112.915 114.554 0.113 0.000 2.971 103 T HA 0.335 4.685 4.350 0.000 0.000 0.252 103 T C 0.558 175.293 174.700 0.057 0.000 1.022 103 T CA 0.415 62.559 62.100 0.074 0.000 0.980 103 T CB -0.389 68.521 68.868 0.069 0.000 1.044 103 T HN 1.000 nan 8.240 nan 0.000 0.501 107 A N 3.493 126.433 122.820 0.200 0.000 2.466 107 A HA 0.696 5.016 4.320 0.000 0.000 0.238 107 A C 1.035 178.588 177.584 -0.052 0.000 1.074 107 A CA 1.013 53.058 52.037 0.014 0.000 0.774 107 A CB 1.069 20.072 19.000 0.004 0.000 1.015 107 A HN 1.605 nan 8.150 nan 0.000 0.498 108 S N -0.037 115.560 115.700 -0.171 0.000 3.730 108 S HA 0.550 5.020 4.470 0.000 0.000 0.218 108 S C 0.639 175.174 174.600 -0.108 0.000 1.053 108 S CA 0.785 58.918 58.200 -0.113 0.000 0.878 108 S CB 0.017 63.142 63.200 -0.124 0.000 1.064 108 S HN 1.677 nan 8.310 nan 0.000 0.583 109 G N -0.372 108.334 108.800 -0.157 0.000 2.708 109 G HA2 0.611 4.571 3.960 0.000 0.000 0.289 109 G HA3 0.611 4.571 3.960 0.000 0.000 0.289 109 G C -2.339 172.517 174.900 -0.074 0.000 1.416 109 G CA -0.465 44.581 45.100 -0.089 0.000 0.829 109 G HN 0.345 nan 8.290 nan 0.000 0.480 110 Y N 0.903 121.101 120.300 -0.170 0.000 2.307 110 Y HA 0.451 5.001 4.550 0.000 0.000 0.323 110 Y C -1.355 174.391 175.900 -0.257 0.000 1.100 110 Y CA -0.792 57.178 58.100 -0.217 0.000 1.140 110 Y CB 1.615 39.980 38.460 -0.159 0.000 1.159 110 Y HN 0.453 nan 8.280 nan 0.000 0.436 111 D N 4.600 124.727 120.400 -0.456 0.000 2.457 111 D HA 0.236 4.876 4.640 0.000 0.000 0.240 111 D C -1.394 174.602 176.300 -0.506 0.000 1.041 111 D CA -0.419 53.382 54.000 -0.331 0.000 0.861 111 D CB 2.039 42.762 40.800 -0.128 0.000 1.394 111 D HN 0.461 nan 8.370 nan 0.000 0.473 112 Y N 0.939 121.218 120.300 -0.035 0.000 2.353 112 Y HA 0.375 4.925 4.550 0.000 0.000 0.340 112 Y C 0.775 176.674 175.900 -0.001 0.000 0.972 112 Y CA -0.504 57.579 58.100 -0.028 0.000 1.157 112 Y CB 1.211 39.684 38.460 0.022 0.000 1.157 112 Y HN -0.047 nan 8.280 nan 0.000 0.495 113 R N 2.641 123.216 120.500 0.124 0.000 2.873 113 R HA 0.699 5.039 4.340 0.000 0.000 0.264 113 R C -0.463 175.944 176.300 0.179 0.000 1.026 113 R CA -1.270 54.923 56.100 0.155 0.000 1.002 113 R CB 1.850 32.263 30.300 0.188 0.000 1.174 113 R HN 0.497 nan 8.270 nan 0.000 0.488 114 R N 0.256 120.777 120.500 0.036 0.000 2.930 114 R HA 0.252 4.592 4.340 0.000 0.000 0.257 114 R C -1.161 174.653 176.300 -0.811 0.000 1.107 114 R CA -1.067 54.861 56.100 -0.287 0.000 0.999 114 R CB 1.269 31.445 30.300 -0.207 0.000 1.209 114 R HN 0.590 nan 8.270 nan 0.000 0.486 115 D N 0.121 119.751 120.400 -1.283 0.000 2.359 115 D HA 0.142 4.782 4.640 0.000 0.000 0.230 115 D C -0.080 175.919 176.300 -0.502 0.000 1.118 115 D CA -0.026 53.201 54.000 -1.288 0.000 0.844 115 D CB 0.732 40.528 40.800 -1.675 0.000 1.059 115 D HN 0.238 nan 8.370 nan 0.000 0.493 116 D N 2.550 122.798 120.400 -0.252 0.000 2.354 116 D HA -0.006 4.634 4.640 0.000 0.000 0.209 116 D C 1.181 177.429 176.300 -0.087 0.000 1.015 116 D CA 0.624 54.543 54.000 -0.134 0.000 0.867 116 D CB 0.499 41.260 40.800 -0.066 0.000 0.933 116 D HN 0.705 nan 8.370 nan 0.000 0.520 117 D N 0.448 120.806 120.400 -0.071 0.000 2.216 117 D HA 0.272 4.912 4.640 0.000 0.000 0.208 117 D C 1.724 178.001 176.300 -0.040 0.000 0.960 117 D CA 1.058 55.039 54.000 -0.031 0.000 0.861 117 D CB 0.106 40.910 40.800 0.008 0.000 0.985 117 D HN 0.214 nan 8.370 nan 0.000 0.493 118 A N -1.868 120.912 122.820 -0.067 0.000 2.530 118 A HA 0.551 4.871 4.320 0.000 0.000 0.214 118 A C 2.032 179.557 177.584 -0.098 0.000 1.352 118 A CA 1.196 53.202 52.037 -0.052 0.000 1.035 118 A CB 0.196 19.197 19.000 0.001 0.000 1.296 118 A HN 1.549 nan 8.150 nan 0.000 0.563 119 G N -1.233 107.445 108.800 -0.203 0.000 2.323 119 G HA2 -0.078 3.882 3.960 0.000 0.000 0.292 119 G HA3 -0.078 3.882 3.960 0.000 0.000 0.292 119 G C 0.883 175.667 174.900 -0.193 0.000 1.040 119 G CA 0.933 45.882 45.100 -0.252 0.000 0.942 119 G HN 1.583 nan 8.290 nan 0.000 0.506 120 L N -0.898 120.224 121.223 -0.167 0.000 2.249 120 L HA 0.616 4.956 4.340 0.000 0.000 0.207 120 L C 1.793 178.710 176.870 0.077 0.000 1.090 120 L CA 1.581 56.440 54.840 0.032 0.000 0.802 120 L CB -0.768 41.423 42.059 0.220 0.000 0.947 120 L HN 0.980 nan 8.230 nan 0.000 0.453 121 W N -2.537 118.815 121.300 0.086 0.000 2.958 121 W HA 0.740 5.400 4.660 0.000 0.000 0.339 121 W C -0.591 175.916 176.519 -0.020 0.000 1.174 121 W CA -0.573 56.757 57.345 -0.025 0.000 1.064 121 W CB 1.202 30.799 29.460 0.228 0.000 1.471 121 W HN 0.011 nan 8.180 nan 0.000 0.599 122 S N 0.803 116.734 115.700 0.384 0.000 2.566 122 S HA 0.534 5.004 4.470 0.000 0.000 0.273 122 S C -0.865 173.873 174.600 0.231 0.000 1.157 122 S CA -0.268 58.076 58.200 0.240 0.000 0.938 122 S CB 1.137 64.352 63.200 0.026 0.000 1.087 122 S HN 0.742 nan 8.310 nan 0.000 0.474 123 S N 2.917 118.736 115.700 0.198 0.000 2.740 123 S HA 0.965 5.435 4.470 0.000 0.000 0.300 123 S C -0.772 173.762 174.600 -0.111 0.000 1.147 123 S CA -0.668 57.457 58.200 -0.124 0.000 0.871 123 S CB 1.569 64.386 63.200 -0.638 0.000 1.173 123 S HN 1.396 nan 8.310 nan 0.000 0.510 124 A N 0.569 123.210 122.820 -0.299 0.000 2.359 124 A HA 0.704 5.024 4.320 0.000 0.000 0.303 124 A C -1.589 175.659 177.584 -0.559 0.000 1.066 124 A CA -0.464 51.279 52.037 -0.490 0.000 0.730 124 A CB 1.340 20.103 19.000 -0.394 0.000 1.211 124 A HN 0.799 nan 8.150 nan 0.000 0.439 125 D N 2.524 122.553 120.400 -0.619 0.000 2.462 125 D HA 0.442 5.082 4.640 0.000 0.000 0.245 125 D C -1.134 174.877 176.300 -0.481 0.000 1.122 125 D CA -0.171 53.583 54.000 -0.410 0.000 0.864 125 D CB 1.050 41.740 40.800 -0.183 0.000 1.098 125 D HN 0.353 nan 8.370 nan 0.000 0.541 126 L N 4.003 124.976 121.223 -0.416 0.000 2.305 126 L HA 0.607 4.947 4.340 0.000 0.000 0.281 126 L C -0.256 176.389 176.870 -0.376 0.000 1.085 126 L CA 0.204 54.817 54.840 -0.378 0.000 0.813 126 L CB 1.222 43.089 42.059 -0.320 0.000 1.157 126 L HN 0.534 nan 8.230 nan 0.000 0.436 127 T N 1.196 115.468 114.554 -0.471 0.000 2.916 127 T HA 0.632 4.982 4.350 0.000 0.000 0.298 127 T C -0.900 173.498 174.700 -0.504 0.000 1.031 127 T CA -0.610 61.204 62.100 -0.476 0.000 0.993 127 T CB 0.961 69.521 68.868 -0.513 0.000 1.045 127 T HN 0.358 nan 8.240 nan 0.000 0.454 128 Y N 0.450 120.637 120.300 -0.189 0.000 2.536 128 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 128 Y C -0.218 175.631 175.900 -0.085 0.000 1.000 128 Y CA -1.351 56.685 58.100 -0.106 0.000 1.051 128 Y CB 2.063 40.476 38.460 -0.079 0.000 1.259 128 Y HN 0.566 nan 8.280 nan 0.000 0.468 129 V N 4.585 124.578 119.914 0.132 0.000 2.427 129 V HA 0.497 4.617 4.120 0.000 0.000 0.286 129 V C -0.198 175.966 176.094 0.117 0.000 1.034 129 V CA -0.639 61.716 62.300 0.093 0.000 0.893 129 V CB 0.947 32.807 31.823 0.061 0.000 0.982 129 V HN 0.615 nan 8.190 nan 0.000 0.452 130 I N 2.234 122.890 120.570 0.142 0.000 2.689 130 I HA 0.892 5.062 4.170 0.000 0.000 0.299 130 I C -0.161 176.114 176.117 0.263 0.000 1.059 130 I CA -0.503 60.905 61.300 0.179 0.000 1.055 130 I CB 2.624 40.724 38.000 0.166 0.000 1.243 130 I HN 0.611 nan 8.210 nan 0.000 0.425 131 T N 1.856 116.543 114.554 0.222 0.000 2.856 131 T HA 0.817 5.167 4.350 0.000 0.000 0.283 131 T C -0.825 174.015 174.700 0.233 0.000 1.008 131 T CA -0.549 61.630 62.100 0.130 0.000 0.997 131 T CB 1.569 70.461 68.868 0.040 0.000 0.992 131 T HN 0.908 nan 8.240 nan 0.000 0.454 132 Y N -1.205 119.178 120.300 0.138 0.000 2.750 132 Y HA 0.751 5.301 4.550 0.000 0.000 0.335 132 Y C -0.894 175.107 175.900 0.169 0.000 1.252 132 Y CA -1.387 56.784 58.100 0.119 0.000 1.064 132 Y CB 0.686 39.203 38.460 0.096 0.000 1.321 132 Y HN 0.669 nan 8.280 nan 0.000 0.451 133 E N 0.000 120.341 120.200 0.234 0.000 2.725 133 E HA 0.000 4.350 4.350 0.000 0.000 0.291 133 E CA 0.000 56.506 56.400 0.176 0.000 0.976 133 E CB 0.000 29.784 29.700 0.141 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440