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 2opc_1_A DATA FIRST_RESID 36 DATA SEQUENCE EGYTRFYRSP TASVILSGLV KVKWDNEQMT MPLFKWIGGE QAEELHFCVH DATA SEQUENCE IAHSSGPKLN RARSLGTVNS NMDQHWAQAQ RNSGATRRTI EGFHLFENDI DATA SEQUENCE PNFPDYIKIK LVPKT 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.505 176.600 -0.158 0.000 1.382 36 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 36 E CB 0.000 29.743 29.700 0.072 0.000 0.812 37 G N 0.590 109.341 108.800 -0.082 0.000 2.159 37 G HA2 -0.260 3.705 3.960 0.008 0.000 0.256 37 G HA3 -0.260 3.705 3.960 0.008 0.000 0.256 37 G C -0.379 174.454 174.900 -0.111 0.000 0.977 37 G CA 0.705 45.735 45.100 -0.116 0.000 0.652 37 G HN 0.201 nan 8.290 nan 0.000 0.531 38 Y N 1.109 121.414 120.300 0.010 0.000 2.304 38 Y HA 0.541 5.095 4.550 0.007 0.000 0.327 38 Y C 1.284 177.182 175.900 -0.004 0.000 1.209 38 Y CA 0.366 58.475 58.100 0.015 0.000 1.299 38 Y CB 1.157 39.626 38.460 0.016 0.000 1.249 38 Y HN 0.042 nan 8.280 nan 0.000 0.519 39 T N 4.435 119.110 114.554 0.202 0.000 2.795 39 T HA 0.393 4.748 4.350 0.008 0.000 0.282 39 T C -0.129 174.633 174.700 0.103 0.000 0.980 39 T CA -0.926 61.237 62.100 0.105 0.000 1.012 39 T CB 0.352 69.258 68.868 0.065 0.000 0.936 39 T HN 0.374 nan 8.240 nan 0.000 0.457 40 R N 1.996 122.507 120.500 0.019 0.000 2.401 40 R HA 0.300 4.645 4.340 0.008 0.000 0.299 40 R C -0.877 175.479 176.300 0.093 0.000 1.064 40 R CA -0.310 55.746 56.100 -0.072 0.000 1.000 40 R CB 0.327 30.344 30.300 -0.472 0.000 0.973 40 R HN 0.436 nan 8.270 nan 0.000 0.438 41 F N 4.341 124.255 119.950 -0.059 0.000 2.445 41 F HA 0.298 4.830 4.527 0.008 0.000 0.348 41 F C -1.095 174.771 175.800 0.110 0.000 1.125 41 F CA -1.690 56.313 58.000 0.005 0.000 0.983 41 F CB 0.487 39.428 39.000 -0.099 0.000 1.198 41 F HN 0.372 nan 8.300 nan 0.000 0.436 42 Y N 4.502 124.835 120.300 0.055 0.000 2.336 42 Y HA 0.333 4.888 4.550 0.008 0.000 0.331 42 Y C 1.203 177.149 175.900 0.076 0.000 1.211 42 Y CA -0.230 57.937 58.100 0.111 0.000 1.346 42 Y CB 0.762 39.293 38.460 0.119 0.000 1.271 42 Y HN 0.323 nan 8.280 nan 0.000 0.538 43 R N 2.016 122.643 120.500 0.212 0.000 4.792 43 R HA 0.082 4.427 4.340 0.008 0.000 0.205 43 R C -0.295 175.950 176.300 -0.091 0.000 1.875 43 R CA -0.077 55.980 56.100 -0.072 0.000 1.588 43 R CB -0.145 30.070 30.300 -0.142 0.000 1.401 43 R HN 0.404 nan 8.270 nan 0.000 0.834 44 S N 0.497 116.210 115.700 0.022 0.000 2.454 44 S HA 0.390 4.865 4.470 0.008 0.000 0.306 44 S C -1.892 172.701 174.600 -0.012 0.000 1.100 44 S CA -1.817 56.381 58.200 -0.002 0.000 1.087 44 S CB 1.743 64.992 63.200 0.083 0.000 1.019 44 S HN 0.022 nan 8.310 nan 0.000 0.480 45 P HA -0.037 nan 4.420 nan 0.000 0.222 45 P C 1.050 178.434 177.300 0.140 0.000 1.147 45 P CA 1.091 64.160 63.100 -0.052 0.000 0.790 45 P CB -0.033 31.614 31.700 -0.087 0.000 0.780 46 T N -4.633 109.993 114.554 0.119 0.000 3.122 46 T HA 0.448 4.803 4.350 0.008 0.000 0.250 46 T C 0.823 175.622 174.700 0.166 0.000 1.067 46 T CA -0.372 61.799 62.100 0.117 0.000 0.966 46 T CB -0.493 68.413 68.868 0.065 0.000 1.002 46 T HN -0.015 nan 8.240 nan 0.000 0.542 47 A N 1.134 124.103 122.820 0.248 0.000 2.483 47 A HA 0.586 4.911 4.320 0.008 0.000 0.238 47 A C 0.381 178.172 177.584 0.346 0.000 1.070 47 A CA -0.348 51.852 52.037 0.272 0.000 0.770 47 A CB 0.165 19.313 19.000 0.247 0.000 1.008 47 A HN 0.444 nan 8.150 nan 0.000 0.497 48 S N 0.317 116.193 115.700 0.294 0.000 2.566 48 S HA 0.586 5.061 4.470 0.008 0.000 0.273 48 S C -0.697 173.976 174.600 0.121 0.000 1.157 48 S CA 0.051 58.366 58.200 0.191 0.000 0.938 48 S CB 0.968 64.236 63.200 0.113 0.000 1.087 48 S HN 1.941 nan 8.310 nan 0.000 0.474 49 V N 2.452 122.349 119.914 -0.028 0.000 3.155 49 V HA 0.796 4.921 4.120 0.008 0.000 0.313 49 V C -0.986 175.053 176.094 -0.092 0.000 1.162 49 V CA -0.948 61.327 62.300 -0.041 0.000 1.048 49 V CB 1.707 33.511 31.823 -0.033 0.000 1.092 49 V HN 0.836 nan 8.190 nan 0.000 0.447 50 I N 1.467 121.992 120.570 -0.074 0.000 2.498 50 I HA 0.475 4.651 4.170 0.008 0.000 0.290 50 I C -0.954 175.102 176.117 -0.102 0.000 1.032 50 I CA -0.553 60.689 61.300 -0.098 0.000 1.073 50 I CB 2.050 39.989 38.000 -0.101 0.000 1.251 50 I HN 0.458 nan 8.210 nan 0.000 0.426 51 L N 5.464 126.614 121.223 -0.120 0.000 2.265 51 L HA 0.378 4.723 4.340 0.008 0.000 0.289 51 L C 0.768 177.525 176.870 -0.188 0.000 1.033 51 L CA -0.367 54.401 54.840 -0.120 0.000 0.814 51 L CB 1.350 43.356 42.059 -0.088 0.000 1.203 51 L HN 0.791 nan 8.230 nan 0.000 0.423 52 S N 2.259 117.864 115.700 -0.159 0.000 3.445 52 S HA -0.237 4.239 4.470 0.008 0.000 0.319 52 S C 1.301 175.769 174.600 -0.219 0.000 1.209 52 S CA 0.989 59.081 58.200 -0.181 0.000 0.934 52 S CB -1.237 61.834 63.200 -0.214 0.000 0.999 52 S HN 1.315 nan 8.310 nan 0.000 0.582 53 G N -0.491 108.181 108.800 -0.214 0.000 2.166 53 G HA2 -0.352 3.613 3.960 0.008 0.000 0.260 53 G HA3 -0.352 3.613 3.960 0.008 0.000 0.260 53 G C 0.453 175.121 174.900 -0.385 0.000 0.986 53 G CA 0.748 45.702 45.100 -0.244 0.000 0.683 53 G HN 0.665 nan 8.290 nan 0.000 0.527 54 L N -1.683 119.245 121.223 -0.491 0.000 2.547 54 L HA 0.382 4.727 4.340 0.008 0.000 0.218 54 L C 0.532 176.893 176.870 -0.849 0.000 1.048 54 L CA 0.342 54.669 54.840 -0.856 0.000 0.859 54 L CB 0.653 42.146 42.059 -0.943 0.000 1.128 54 L HN 0.090 nan 8.230 nan 0.000 0.483 55 V N 1.419 121.059 119.914 -0.458 0.000 2.623 55 V HA 0.237 4.362 4.120 0.008 0.000 0.304 55 V C -0.546 175.470 176.094 -0.130 0.000 1.054 55 V CA -0.964 61.193 62.300 -0.238 0.000 0.882 55 V CB 1.921 33.698 31.823 -0.077 0.000 1.002 55 V HN 0.207 nan 8.190 nan 0.000 0.424 56 K N 3.598 123.929 120.400 -0.116 0.000 2.098 56 K HA 0.864 5.189 4.320 0.008 0.000 0.261 56 K C -1.157 175.502 176.600 0.098 0.000 0.987 56 K CA -0.673 55.593 56.287 -0.035 0.000 0.916 56 K CB 1.963 34.453 32.500 -0.018 0.000 1.039 56 K HN 0.319 nan 8.250 nan 0.000 0.455 57 V N 1.482 121.394 119.914 -0.004 0.000 2.709 57 V HA 0.455 4.580 4.120 0.008 0.000 0.308 57 V C -0.646 175.221 176.094 -0.378 0.000 1.062 57 V CA -0.873 61.233 62.300 -0.324 0.000 0.901 57 V CB 1.471 32.804 31.823 -0.817 0.000 1.003 57 V HN 1.030 nan 8.190 nan 0.000 0.425 58 K N 1.841 121.953 120.400 -0.480 0.000 2.469 58 K HA 0.643 4.968 4.320 0.008 0.000 0.268 58 K C -1.600 174.841 176.600 -0.266 0.000 1.027 58 K CA -1.075 54.999 56.287 -0.355 0.000 0.893 58 K CB 1.795 33.932 32.500 -0.604 0.000 1.460 58 K HN 0.440 nan 8.250 nan 0.000 0.449 59 W N 1.706 123.039 121.300 0.056 0.000 2.303 59 W HA 0.094 4.759 4.660 0.008 0.000 0.334 59 W C 1.173 177.622 176.519 -0.117 0.000 1.197 59 W CA -0.161 57.189 57.345 0.008 0.000 1.262 59 W CB 0.898 30.344 29.460 -0.023 0.000 1.153 59 W HN 0.855 nan 8.180 nan 0.000 0.596 60 D N 0.417 120.970 120.400 0.254 0.000 2.117 60 D HA -0.151 4.494 4.640 0.008 0.000 0.198 60 D C 0.210 176.540 176.300 0.051 0.000 0.982 60 D CA 1.655 55.710 54.000 0.092 0.000 0.828 60 D CB -0.314 40.552 40.800 0.110 0.000 0.967 60 D HN 0.513 nan 8.370 nan 0.000 0.464 61 N N -1.366 117.376 118.700 0.070 0.000 3.387 61 N HA 0.002 4.747 4.740 0.008 0.000 0.294 61 N C 0.159 175.644 175.510 -0.041 0.000 1.519 61 N CA -0.183 52.871 53.050 0.007 0.000 0.875 61 N CB 0.540 39.023 38.487 -0.007 0.000 1.657 61 N HN -0.042 nan 8.380 nan 0.000 0.527 62 E N -0.810 119.350 120.200 -0.067 0.000 2.333 62 E HA -0.207 4.148 4.350 0.008 0.000 0.198 62 E C 0.717 177.211 176.600 -0.177 0.000 1.007 62 E CA 1.342 57.673 56.400 -0.115 0.000 0.845 62 E CB -0.323 29.326 29.700 -0.084 0.000 0.766 62 E HN 0.634 nan 8.360 nan 0.000 0.507 63 Q N 0.236 119.947 119.800 -0.148 0.000 2.378 63 Q HA 0.095 4.440 4.340 0.008 0.000 0.205 63 Q C 0.437 176.272 176.000 -0.275 0.000 0.954 63 Q CA 0.736 56.437 55.803 -0.170 0.000 0.901 63 Q CB -0.203 28.476 28.738 -0.099 0.000 0.981 63 Q HN 0.261 nan 8.270 nan 0.000 0.483 64 M N 0.838 120.240 119.600 -0.331 0.000 2.297 64 M HA -0.214 4.271 4.480 0.008 0.000 0.200 64 M C 0.658 176.754 176.300 -0.340 0.000 0.414 64 M CA 0.937 55.847 55.300 -0.651 0.000 0.449 64 M CB -1.810 29.887 32.600 -1.505 0.000 1.436 64 M HN 0.452 nan 8.290 nan 0.000 0.912 65 T N -2.232 112.307 114.554 -0.025 0.000 3.054 65 T HA 0.324 4.680 4.350 0.008 0.000 0.259 65 T C 0.590 175.413 174.700 0.206 0.000 1.092 65 T CA 0.803 62.935 62.100 0.053 0.000 1.121 65 T CB 0.259 69.148 68.868 0.034 0.000 0.912 65 T HN 0.734 nan 8.240 nan 0.000 0.489 66 M N -0.625 119.184 119.600 0.347 0.000 2.562 66 M HA 0.620 5.105 4.480 0.008 0.000 0.281 66 M C -3.411 173.080 176.300 0.318 0.000 1.195 66 M CA -2.136 53.366 55.300 0.336 0.000 0.888 66 M CB 2.115 34.837 32.600 0.204 0.000 1.731 66 M HN -0.360 nan 8.290 nan 0.000 0.493 67 P HA 0.466 nan 4.420 nan 0.000 0.277 67 P C -1.378 175.663 177.300 -0.433 0.000 1.240 67 P CA -0.273 62.615 63.100 -0.354 0.000 0.798 67 P CB 1.071 32.398 31.700 -0.622 0.000 0.979 68 L N 1.954 122.850 121.223 -0.544 0.000 2.333 68 L HA 0.575 4.920 4.340 0.008 0.000 0.269 68 L C -0.204 176.436 176.870 -0.383 0.000 1.010 68 L CA -0.805 53.859 54.840 -0.293 0.000 0.818 68 L CB 1.152 43.194 42.059 -0.029 0.000 1.306 68 L HN 0.268 nan 8.230 nan 0.000 0.430 69 F N 0.718 120.893 119.950 0.375 0.000 2.576 69 F HA 0.609 5.141 4.527 0.008 0.000 0.313 69 F C -0.175 175.697 175.800 0.121 0.000 1.078 69 F CA -0.774 57.376 58.000 0.250 0.000 0.921 69 F CB 2.164 41.233 39.000 0.114 0.000 1.232 69 F HN 0.221 nan 8.300 nan 0.000 0.459 70 K N 2.219 122.616 120.400 -0.006 0.000 2.535 70 K HA 0.154 4.479 4.320 0.008 0.000 0.250 70 K C -1.619 174.897 176.600 -0.140 0.000 0.948 70 K CA -0.669 55.432 56.287 -0.309 0.000 0.796 70 K CB 1.718 33.542 32.500 -1.127 0.000 1.216 70 K HN 0.774 nan 8.250 nan 0.000 0.432 71 W N 7.484 128.663 121.300 -0.202 0.000 2.303 71 W HA 0.191 4.856 4.660 0.008 0.000 0.318 71 W C -0.129 176.281 176.519 -0.181 0.000 1.362 71 W CA -0.068 57.179 57.345 -0.164 0.000 1.234 71 W CB 0.421 29.807 29.460 -0.124 0.000 1.248 71 W HN 0.660 nan 8.180 nan 0.000 0.546 72 I N 3.212 123.369 120.570 -0.689 0.000 3.597 72 I HA 0.343 4.518 4.170 0.008 0.000 0.323 72 I C 0.960 176.682 176.117 -0.658 0.000 1.535 72 I CA -0.335 60.663 61.300 -0.504 0.000 1.028 72 I CB 0.244 38.041 38.000 -0.339 0.000 1.354 72 I HN 0.430 nan 8.210 nan 0.000 0.544 73 G N 0.832 108.862 108.800 -1.282 0.000 3.448 73 G HA2 0.559 4.524 3.960 0.008 0.000 0.261 73 G HA3 0.559 4.524 3.960 0.008 0.000 0.261 73 G C 0.714 175.490 174.900 -0.206 0.000 1.173 73 G CA 0.131 44.674 45.100 -0.929 0.000 0.835 73 G HN 0.863 nan 8.290 nan 0.000 0.534 74 G N -0.320 108.467 108.800 -0.023 0.000 2.730 74 G HA2 -0.153 3.812 3.960 0.008 0.000 0.686 74 G HA3 -0.153 3.812 3.960 0.008 0.000 0.686 74 G C -0.410 174.677 174.900 0.311 0.000 1.343 74 G CA -0.411 44.767 45.100 0.130 0.000 0.826 74 G HN 0.472 nan 8.290 nan 0.000 0.582 75 E N 0.103 120.402 120.200 0.164 0.000 2.373 75 E HA 0.363 4.718 4.350 0.008 0.000 0.267 75 E C -0.102 176.553 176.600 0.092 0.000 1.032 75 E CA -0.208 56.262 56.400 0.116 0.000 0.889 75 E CB 0.370 30.102 29.700 0.053 0.000 0.984 75 E HN 0.365 nan 8.360 nan 0.000 0.425 76 Q N 1.994 121.810 119.800 0.026 0.000 2.333 76 Q HA 0.295 4.640 4.340 0.008 0.000 0.267 76 Q C 0.106 176.087 176.000 -0.031 0.000 1.012 76 Q CA -0.297 55.502 55.803 -0.006 0.000 0.824 76 Q CB 1.929 30.613 28.738 -0.090 0.000 1.290 76 Q HN 0.694 nan 8.270 nan 0.000 0.449 77 A N 2.341 125.153 122.820 -0.014 0.000 2.019 77 A HA -0.108 4.217 4.320 0.008 0.000 0.219 77 A C 0.644 178.207 177.584 -0.034 0.000 1.164 77 A CA 1.381 53.407 52.037 -0.019 0.000 0.644 77 A CB 0.274 19.270 19.000 -0.008 0.000 0.805 77 A HN 0.631 nan 8.150 nan 0.000 0.449 78 E N -0.517 119.655 120.200 -0.046 0.000 2.314 78 E HA 0.271 4.626 4.350 0.008 0.000 0.272 78 E C -1.193 175.345 176.600 -0.103 0.000 0.884 78 E CA -0.625 55.739 56.400 -0.059 0.000 0.753 78 E CB 1.380 31.056 29.700 -0.041 0.000 1.213 78 E HN 0.381 nan 8.360 nan 0.000 0.432 79 E N 3.636 123.764 120.200 -0.121 0.000 2.417 79 E HA 0.063 4.418 4.350 0.008 0.000 0.261 79 E C -0.873 175.595 176.600 -0.220 0.000 1.000 79 E CA 0.170 56.440 56.400 -0.217 0.000 0.919 79 E CB 0.489 30.081 29.700 -0.181 0.000 0.955 79 E HN 0.323 nan 8.360 nan 0.000 0.455 80 L N 4.448 125.454 121.223 -0.363 0.000 2.334 80 L HA 0.425 4.770 4.340 0.008 0.000 0.276 80 L C -0.589 175.998 176.870 -0.471 0.000 1.014 80 L CA -0.854 53.804 54.840 -0.303 0.000 0.815 80 L CB 1.496 43.467 42.059 -0.146 0.000 1.268 80 L HN 0.617 nan 8.230 nan 0.000 0.428 81 H N 1.515 120.336 119.070 -0.415 0.000 2.572 81 H HA 0.654 5.215 4.556 0.008 0.000 0.359 81 H C -1.340 173.590 175.328 -0.662 0.000 1.134 81 H CA -0.252 55.605 56.048 -0.319 0.000 1.187 81 H CB 1.877 31.512 29.762 -0.212 0.000 1.597 81 H HN 0.245 nan 8.280 nan 0.000 0.524 82 F N 0.146 120.126 119.950 0.050 0.000 2.565 82 F HA 0.360 4.892 4.527 0.008 0.000 0.313 82 F C -0.267 175.519 175.800 -0.023 0.000 1.091 82 F CA -0.846 57.156 58.000 0.004 0.000 0.915 82 F CB 1.436 40.436 39.000 -0.000 0.000 1.208 82 F HN 0.454 nan 8.300 nan 0.000 0.453 83 C N 3.112 122.472 119.300 0.100 0.000 2.388 83 C HA 0.747 5.213 4.460 0.008 0.000 0.362 83 C C -0.234 174.795 174.990 0.066 0.000 1.266 83 C CA -0.470 58.597 59.018 0.082 0.000 2.028 83 C CB 0.044 27.840 27.740 0.094 0.000 2.440 83 C HN 0.554 nan 8.230 nan 0.000 0.547 84 V N 7.628 127.597 119.914 0.092 0.000 2.334 84 V HA 0.277 4.402 4.120 0.008 0.000 0.267 84 V C 0.388 176.663 176.094 0.301 0.000 1.040 84 V CA -0.086 62.265 62.300 0.085 0.000 0.866 84 V CB -0.107 31.669 31.823 -0.078 0.000 1.019 84 V HN 0.863 nan 8.190 nan 0.000 0.468 85 H N 4.511 123.656 119.070 0.126 0.000 2.487 85 H HA 0.618 5.179 4.556 0.008 0.000 0.333 85 H C -0.516 174.999 175.328 0.311 0.000 1.114 85 H CA -0.582 55.585 56.048 0.198 0.000 1.310 85 H CB 2.395 32.258 29.762 0.168 0.000 1.462 85 H HN 0.527 nan 8.280 nan 0.000 0.516 86 I N 1.766 122.563 120.570 0.378 0.000 2.582 86 I HA 0.477 4.652 4.170 0.008 0.000 0.292 86 I C -0.711 175.589 176.117 0.304 0.000 1.066 86 I CA -0.622 60.866 61.300 0.313 0.000 1.053 86 I CB 1.330 39.451 38.000 0.201 0.000 1.241 86 I HN 0.655 nan 8.210 nan 0.000 0.421 87 A N 6.149 129.039 122.820 0.115 0.000 2.304 87 A HA 0.463 4.788 4.320 0.008 0.000 0.271 87 A C -0.760 177.151 177.584 0.545 0.000 1.091 87 A CA -0.130 52.009 52.037 0.170 0.000 0.812 87 A CB 0.239 19.121 19.000 -0.197 0.000 1.056 87 A HN 0.869 nan 8.150 nan 0.000 0.489 88 H N 0.482 119.713 119.070 0.269 0.000 2.463 88 H HA 0.286 4.847 4.556 0.009 0.000 0.332 88 H C 0.736 176.084 175.328 0.034 0.000 1.127 88 H CA 0.012 56.173 56.048 0.188 0.000 1.238 88 H CB 1.687 31.525 29.762 0.127 0.000 1.478 88 H HN 0.793 nan 8.280 nan 0.000 0.499 89 S N 1.239 116.777 115.700 -0.270 0.000 2.503 89 S HA 0.055 4.530 4.470 0.008 0.000 0.215 89 S C 0.576 175.032 174.600 -0.241 0.000 1.003 89 S CA -0.065 57.749 58.200 -0.644 0.000 0.910 89 S CB 0.314 62.666 63.200 -1.413 0.000 0.790 89 S HN 0.546 nan 8.310 nan 0.000 0.514 90 S N -0.765 114.868 115.700 -0.111 0.000 2.638 90 S HA 0.827 5.302 4.470 0.008 0.000 0.274 90 S C 0.168 174.753 174.600 -0.024 0.000 1.157 90 S CA -0.350 57.816 58.200 -0.056 0.000 0.826 90 S CB 1.100 64.258 63.200 -0.070 0.000 1.139 90 S HN 1.655 nan 8.310 nan 0.000 0.474 91 G N 0.856 109.636 108.800 -0.033 0.000 2.627 91 G HA2 0.072 4.037 3.960 0.008 0.000 0.214 91 G HA3 0.072 4.037 3.960 0.008 0.000 0.214 91 G C -3.231 171.658 174.900 -0.018 0.000 1.331 91 G CA -0.495 44.575 45.100 -0.051 0.000 0.891 91 G HN 0.870 nan 8.290 nan 0.000 0.539 92 P HA 0.396 nan 4.420 nan 0.000 0.274 92 P C -0.268 177.026 177.300 -0.009 0.000 1.231 92 P CA -0.079 63.008 63.100 -0.021 0.000 0.790 92 P CB 0.449 32.125 31.700 -0.039 0.000 0.951 93 K N 1.242 121.639 120.400 -0.004 0.000 3.689 93 K HA -0.170 4.155 4.320 0.008 0.000 0.276 93 K C 0.672 177.282 176.600 0.017 0.000 0.932 93 K CA 0.358 56.645 56.287 -0.001 0.000 0.758 93 K CB -1.742 30.743 32.500 -0.025 0.000 1.500 93 K HN 0.485 nan 8.250 nan 0.000 0.448 94 L N 0.287 121.541 121.223 0.050 0.000 2.362 94 L HA -0.181 4.164 4.340 0.008 0.000 0.219 94 L C 2.052 178.992 176.870 0.117 0.000 1.134 94 L CA 1.477 56.376 54.840 0.098 0.000 0.807 94 L CB -0.332 41.791 42.059 0.107 0.000 0.927 94 L HN 0.464 nan 8.230 nan 0.000 0.447 95 N N -0.281 118.471 118.700 0.087 0.000 2.467 95 N HA -0.064 4.681 4.740 0.008 0.000 0.184 95 N C 0.381 175.948 175.510 0.095 0.000 1.106 95 N CA 0.293 53.402 53.050 0.099 0.000 0.892 95 N CB 0.150 38.681 38.487 0.073 0.000 0.969 95 N HN 0.136 nan 8.380 nan 0.000 0.454 96 R N 0.993 121.527 120.500 0.057 0.000 2.445 96 R HA 0.529 4.874 4.340 0.008 0.000 0.308 96 R C -0.355 175.947 176.300 0.004 0.000 0.961 96 R CA -0.895 55.219 56.100 0.023 0.000 0.862 96 R CB 1.367 31.651 30.300 -0.027 0.000 1.144 96 R HN 0.142 nan 8.270 nan 0.000 0.447 97 A N 3.361 126.199 122.820 0.029 0.000 2.407 97 A HA 0.465 4.790 4.320 0.008 0.000 0.248 97 A C 0.121 177.603 177.584 -0.170 0.000 1.082 97 A CA -0.172 51.870 52.037 0.008 0.000 0.785 97 A CB 0.331 19.345 19.000 0.022 0.000 1.020 97 A HN 0.511 nan 8.150 nan 0.000 0.489 98 R N 0.156 120.581 120.500 -0.125 0.000 2.705 98 R HA 0.693 5.038 4.340 0.008 0.000 0.246 98 R C 0.001 176.272 176.300 -0.047 0.000 1.142 98 R CA -0.263 55.780 56.100 -0.095 0.000 1.114 98 R CB 1.207 31.515 30.300 0.014 0.000 1.256 98 R HN 0.711 nan 8.270 nan 0.000 0.536 99 S N -0.358 115.361 115.700 0.031 0.000 2.500 99 S HA 0.376 4.851 4.470 0.008 0.000 0.301 99 S C 0.397 175.088 174.600 0.152 0.000 1.092 99 S CA -0.690 57.574 58.200 0.106 0.000 1.030 99 S CB 0.675 63.935 63.200 0.100 0.000 1.031 99 S HN 0.522 nan 8.310 nan 0.000 0.483 100 L N 3.867 125.188 121.223 0.163 0.000 2.558 100 L HA 0.378 4.723 4.340 0.008 0.000 0.225 100 L C 1.349 178.297 176.870 0.131 0.000 1.128 100 L CA 0.563 55.497 54.840 0.156 0.000 0.868 100 L CB -0.633 41.535 42.059 0.181 0.000 1.006 100 L HN 0.994 nan 8.230 nan 0.000 0.454 101 G N -0.109 108.755 108.800 0.107 0.000 2.318 101 G HA2 -0.069 3.896 3.960 0.008 0.000 0.367 101 G HA3 -0.069 3.896 3.960 0.008 0.000 0.367 101 G C -0.536 174.391 174.900 0.045 0.000 1.260 101 G CA -0.322 44.826 45.100 0.080 0.000 1.055 101 G HN 0.063 nan 8.290 nan 0.000 0.484 102 T N -2.289 112.284 114.554 0.033 0.000 2.924 102 T HA 0.921 5.276 4.350 0.008 0.000 0.291 102 T C 0.138 174.830 174.700 -0.015 0.000 1.045 102 T CA 0.089 62.206 62.100 0.030 0.000 1.015 102 T CB 1.640 70.561 68.868 0.089 0.000 1.103 102 T HN 2.203 nan 8.240 nan 0.000 0.496 103 V N -0.161 119.743 119.914 -0.016 0.000 3.074 103 V HA 0.974 5.099 4.120 0.008 0.000 0.314 103 V C -1.078 175.044 176.094 0.046 0.000 1.117 103 V CA -1.248 61.038 62.300 -0.023 0.000 1.014 103 V CB 1.474 33.197 31.823 -0.167 0.000 1.057 103 V HN 1.361 nan 8.190 nan 0.000 0.438 104 N N -0.915 117.757 118.700 -0.047 0.000 2.825 104 N HA 0.405 5.150 4.740 0.008 0.000 0.253 104 N C 0.211 175.448 175.510 -0.456 0.000 1.426 104 N CA -0.165 52.697 53.050 -0.313 0.000 0.851 104 N CB 1.386 39.468 38.487 -0.675 0.000 1.470 104 N HN 0.781 nan 8.380 nan 0.000 0.517 105 S N -1.076 114.061 115.700 -0.938 0.000 2.603 105 S HA -0.002 4.473 4.470 0.008 0.000 0.229 105 S C 0.404 174.536 174.600 -0.780 0.000 0.972 105 S CA 0.203 57.442 58.200 -1.601 0.000 0.935 105 S CB -0.640 61.471 63.200 -1.815 0.000 0.769 105 S HN 0.560 nan 8.310 nan 0.000 0.536 106 N N 1.198 119.632 118.700 -0.445 0.000 2.398 106 N HA 0.259 5.004 4.740 0.008 0.000 0.188 106 N C 0.288 175.730 175.510 -0.112 0.000 1.122 106 N CA 0.337 53.250 53.050 -0.229 0.000 0.866 106 N CB -0.226 38.165 38.487 -0.160 0.000 0.970 106 N HN 0.535 nan 8.380 nan 0.000 0.462 107 M N 1.024 120.573 119.600 -0.085 0.000 3.092 107 M HA 0.034 4.519 4.480 0.008 0.000 0.228 107 M C 0.217 176.539 176.300 0.037 0.000 1.301 107 M CA 0.029 55.343 55.300 0.024 0.000 1.216 107 M CB 0.107 32.757 32.600 0.082 0.000 1.356 107 M HN -0.018 nan 8.290 nan 0.000 0.463 108 D N -1.032 119.372 120.400 0.006 0.000 2.367 108 D HA -0.076 4.569 4.640 0.008 0.000 0.207 108 D C 1.496 177.730 176.300 -0.109 0.000 1.034 108 D CA 0.545 54.553 54.000 0.013 0.000 0.861 108 D CB 0.133 40.980 40.800 0.078 0.000 0.943 108 D HN 0.259 nan 8.370 nan 0.000 0.515 109 Q N -0.482 119.227 119.800 -0.151 0.000 2.378 109 Q HA 0.119 4.465 4.340 0.008 0.000 0.229 109 Q C 0.022 175.656 176.000 -0.611 0.000 0.882 109 Q CA 0.534 56.133 55.803 -0.340 0.000 0.936 109 Q CB 1.053 29.598 28.738 -0.322 0.000 1.092 109 Q HN 0.443 nan 8.270 nan 0.000 0.535 110 H N -1.557 117.486 119.070 -0.044 0.000 2.894 110 H HA 0.164 4.725 4.556 0.008 0.000 0.367 110 H C -1.045 174.298 175.328 0.025 0.000 1.144 110 H CA -0.877 55.183 56.048 0.020 0.000 1.180 110 H CB 0.562 30.371 29.762 0.077 0.000 1.758 110 H HN -0.008 nan 8.280 nan 0.000 0.541 111 W N 1.648 123.052 121.300 0.173 0.000 2.193 111 W HA 0.421 5.085 4.660 0.008 0.000 0.338 111 W C 0.389 176.997 176.519 0.147 0.000 1.310 111 W CA 0.147 57.570 57.345 0.129 0.000 1.243 111 W CB 0.548 30.057 29.460 0.082 0.000 1.165 111 W HN 0.575 nan 8.180 nan 0.000 0.566 112 A N 2.651 125.720 122.820 0.417 0.000 2.498 112 A HA 0.537 4.862 4.320 0.008 0.000 0.298 112 A C -0.820 176.982 177.584 0.363 0.000 1.075 112 A CA -0.982 51.246 52.037 0.319 0.000 0.714 112 A CB 1.199 20.349 19.000 0.249 0.000 1.299 112 A HN 0.650 nan 8.150 nan 0.000 0.407 113 Q N 0.686 120.657 119.800 0.285 0.000 2.417 113 Q HA 0.501 4.846 4.340 0.008 0.000 0.241 113 Q C 0.493 176.695 176.000 0.337 0.000 1.008 113 Q CA -0.064 55.928 55.803 0.314 0.000 0.901 113 Q CB 1.000 29.865 28.738 0.211 0.000 1.259 113 Q HN 0.942 nan 8.270 nan 0.000 0.489 114 A N 2.136 125.185 122.820 0.382 0.000 2.483 114 A HA 0.013 4.338 4.320 0.008 0.000 0.238 114 A C -0.190 177.475 177.584 0.134 0.000 1.070 114 A CA -0.206 51.928 52.037 0.162 0.000 0.770 114 A CB 0.315 19.366 19.000 0.086 0.000 1.008 114 A HN 0.527 nan 8.150 nan 0.000 0.497 115 Q N 1.498 121.353 119.800 0.091 0.000 2.267 115 Q HA 0.207 4.552 4.340 0.008 0.000 0.255 115 Q C -0.087 175.960 176.000 0.079 0.000 0.923 115 Q CA -0.394 55.462 55.803 0.088 0.000 0.925 115 Q CB 0.942 29.730 28.738 0.083 0.000 1.195 115 Q HN 0.624 nan 8.270 nan 0.000 0.417 116 R N 1.958 122.505 120.500 0.078 0.000 2.640 116 R HA -0.031 4.314 4.340 0.008 0.000 0.270 116 R C 0.738 177.073 176.300 0.058 0.000 1.024 116 R CA 0.322 56.467 56.100 0.074 0.000 1.085 116 R CB 0.015 30.356 30.300 0.069 0.000 0.963 116 R HN 0.685 nan 8.270 nan 0.000 0.426 117 N N 0.200 118.936 118.700 0.060 0.000 2.354 117 N HA -0.127 4.618 4.740 0.008 0.000 0.179 117 N C 1.355 176.887 175.510 0.037 0.000 1.021 117 N CA 1.021 54.099 53.050 0.046 0.000 0.887 117 N CB 0.112 38.630 38.487 0.052 0.000 0.974 117 N HN 0.537 nan 8.380 nan 0.000 0.437 118 S N 0.662 116.389 115.700 0.045 0.000 2.369 118 S HA -0.213 4.262 4.470 0.008 0.000 0.225 118 S C 2.166 176.800 174.600 0.057 0.000 1.043 118 S CA 1.468 59.703 58.200 0.059 0.000 1.074 118 S CB -1.367 61.870 63.200 0.061 0.000 0.962 118 S HN 0.487 nan 8.310 nan 0.000 0.433 119 G N 1.777 110.604 108.800 0.045 0.000 2.464 119 G HA2 0.192 4.157 3.960 0.008 0.000 0.214 119 G HA3 0.192 4.157 3.960 0.008 0.000 0.214 119 G C 0.893 175.822 174.900 0.049 0.000 1.218 119 G CA 0.494 45.619 45.100 0.041 0.000 0.794 119 G HN 0.847 nan 8.290 nan 0.000 0.542 120 A N 0.480 123.329 122.820 0.049 0.000 3.077 120 A HA 0.561 4.886 4.320 0.008 0.000 0.255 120 A C 0.372 178.007 177.584 0.086 0.000 1.728 120 A CA 0.090 52.163 52.037 0.060 0.000 1.383 120 A CB -0.574 18.453 19.000 0.046 0.000 1.097 120 A HN 0.208 nan 8.150 nan 0.000 0.634 121 T N 1.244 115.857 114.554 0.098 0.000 2.823 121 T HA 0.400 4.755 4.350 0.008 0.000 0.279 121 T C 0.022 174.817 174.700 0.159 0.000 0.998 121 T CA -0.739 61.438 62.100 0.128 0.000 0.994 121 T CB 0.355 69.289 68.868 0.110 0.000 0.960 121 T HN 0.496 nan 8.240 nan 0.000 0.448 122 R N 3.313 123.944 120.500 0.219 0.000 2.347 122 R HA 0.211 4.556 4.340 0.008 0.000 0.304 122 R C 1.208 177.627 176.300 0.199 0.000 1.072 122 R CA -0.184 56.068 56.100 0.252 0.000 0.980 122 R CB 0.369 30.916 30.300 0.413 0.000 0.986 122 R HN 0.678 nan 8.270 nan 0.000 0.448 123 R N 1.052 121.651 120.500 0.166 0.000 2.189 123 R HA -0.005 4.340 4.340 0.008 0.000 0.203 123 R C -0.122 176.265 176.300 0.145 0.000 1.012 123 R CA 0.963 57.148 56.100 0.143 0.000 1.015 123 R CB 0.526 30.896 30.300 0.117 0.000 0.938 123 R HN 0.713 nan 8.270 nan 0.000 0.472 124 T N -1.555 113.086 114.554 0.145 0.000 2.906 124 T HA 0.421 4.776 4.350 0.008 0.000 0.295 124 T C -0.108 174.675 174.700 0.138 0.000 1.075 124 T CA -0.991 61.185 62.100 0.127 0.000 1.005 124 T CB 1.724 70.644 68.868 0.087 0.000 1.136 124 T HN -0.147 nan 8.240 nan 0.000 0.498 125 I N 2.513 123.159 120.570 0.127 0.000 2.556 125 I HA 0.307 4.483 4.170 0.008 0.000 0.284 125 I C 0.724 176.858 176.117 0.028 0.000 1.114 125 I CA 0.104 61.499 61.300 0.159 0.000 1.418 125 I CB 0.117 38.218 38.000 0.169 0.000 1.394 125 I HN 0.722 nan 8.210 nan 0.000 0.552 126 E N 3.787 123.929 120.200 -0.097 0.000 2.355 126 E HA 0.369 4.724 4.350 0.008 0.000 0.261 126 E C 0.992 177.209 176.600 -0.638 0.000 0.943 126 E CA -0.635 55.429 56.400 -0.559 0.000 0.806 126 E CB 1.311 30.256 29.700 -1.257 0.000 1.286 126 E HN 0.642 nan 8.360 nan 0.000 0.424 127 G N 0.631 109.120 108.800 -0.518 0.000 2.450 127 G HA2 -0.258 3.707 3.960 0.008 0.000 0.220 127 G HA3 -0.258 3.707 3.960 0.008 0.000 0.220 127 G C 1.131 175.789 174.900 -0.402 0.000 1.130 127 G CA 0.858 45.747 45.100 -0.352 0.000 0.760 127 G HN 0.498 nan 8.290 nan 0.000 0.557 128 F N -0.976 118.736 119.950 -0.396 0.000 2.802 128 F HA 0.332 4.864 4.527 0.008 0.000 0.300 128 F C 1.789 177.235 175.800 -0.590 0.000 1.168 128 F CA 0.174 57.875 58.000 -0.498 0.000 1.433 128 F CB -0.484 38.194 39.000 -0.537 0.000 1.115 128 F HN 0.221 nan 8.300 nan 0.000 0.582 129 H N 0.195 119.001 119.070 -0.439 0.000 2.592 129 H HA 0.371 4.932 4.556 0.008 0.000 0.265 129 H C 0.189 175.380 175.328 -0.228 0.000 0.955 129 H CA -0.264 55.653 56.048 -0.219 0.000 1.175 129 H CB 0.333 30.005 29.762 -0.150 0.000 1.433 129 H HN 0.210 nan 8.280 nan 0.000 0.537 130 L N 1.450 122.522 121.223 -0.252 0.000 2.289 130 L HA 0.274 4.619 4.340 0.008 0.000 0.285 130 L C -0.939 175.632 176.870 -0.499 0.000 1.049 130 L CA -0.464 54.228 54.840 -0.247 0.000 0.804 130 L CB 0.938 42.885 42.059 -0.186 0.000 1.195 130 L HN 0.073 nan 8.230 nan 0.000 0.428 131 F N 1.058 120.738 119.950 -0.449 0.000 2.450 131 F HA 0.355 4.887 4.527 0.008 0.000 0.332 131 F C 0.625 176.140 175.800 -0.474 0.000 1.093 131 F CA -0.700 56.960 58.000 -0.567 0.000 1.003 131 F CB 1.464 39.816 39.000 -1.080 0.000 1.151 131 F HN 0.422 nan 8.300 nan 0.000 0.474 132 E N 1.627 121.808 120.200 -0.031 0.000 2.331 132 E HA 0.044 4.399 4.350 0.008 0.000 0.272 132 E C -0.230 176.527 176.600 0.261 0.000 1.036 132 E CA -0.669 55.781 56.400 0.083 0.000 0.864 132 E CB 0.709 30.452 29.700 0.072 0.000 1.035 132 E HN 0.449 nan 8.360 nan 0.000 0.408 133 N N 2.147 121.054 118.700 0.345 0.000 2.345 133 N HA -0.112 4.633 4.740 0.008 0.000 0.243 133 N C 0.187 175.889 175.510 0.320 0.000 1.246 133 N CA 0.190 53.511 53.050 0.452 0.000 0.863 133 N CB 0.672 39.415 38.487 0.426 0.000 1.096 133 N HN 0.426 nan 8.380 nan 0.000 0.446 134 D N 1.921 122.496 120.400 0.291 0.000 2.218 134 D HA -0.024 4.621 4.640 0.008 0.000 0.204 134 D C 0.337 176.725 176.300 0.146 0.000 0.976 134 D CA 1.140 55.252 54.000 0.186 0.000 0.853 134 D CB 0.329 41.206 40.800 0.129 0.000 0.939 134 D HN 0.512 nan 8.370 nan 0.000 0.481 135 I N 2.646 123.312 120.570 0.159 0.000 2.378 135 I HA 0.193 4.368 4.170 0.008 0.000 0.291 135 I C -2.165 174.122 176.117 0.283 0.000 0.992 135 I CA -2.251 59.153 61.300 0.174 0.000 1.154 135 I CB 2.047 40.101 38.000 0.090 0.000 1.315 135 I HN -0.291 nan 8.210 nan 0.000 0.448 136 P HA 0.028 nan 4.420 nan 0.000 0.270 136 P C -0.378 177.041 177.300 0.199 0.000 1.221 136 P CA 0.345 63.546 63.100 0.168 0.000 0.788 136 P CB 0.453 32.211 31.700 0.097 0.000 0.904 137 N N -3.115 115.591 118.700 0.010 0.000 2.994 137 N HA -0.162 4.583 4.740 0.008 0.000 0.221 137 N C -0.716 174.416 175.510 -0.630 0.000 0.900 137 N CA 0.790 53.656 53.050 -0.308 0.000 1.008 137 N CB -1.577 36.646 38.487 -0.440 0.000 1.053 137 N HN 0.286 nan 8.380 nan 0.000 0.580 138 F N 0.080 120.052 119.950 0.038 0.000 2.579 138 F HA 0.623 5.155 4.527 0.009 0.000 0.324 138 F C -1.920 173.937 175.800 0.095 0.000 1.058 138 F CA -2.127 55.898 58.000 0.041 0.000 0.944 138 F CB 0.763 39.773 39.000 0.016 0.000 1.245 138 F HN -0.335 nan 8.300 nan 0.000 0.477 139 P HA 0.079 nan 4.420 nan 0.000 0.270 139 P C -0.831 176.695 177.300 0.376 0.000 1.223 139 P CA -0.161 63.088 63.100 0.249 0.000 0.785 139 P CB 0.496 32.343 31.700 0.245 0.000 0.923 140 D N 0.292 120.830 120.400 0.229 0.000 2.369 140 D HA 0.168 4.813 4.640 0.008 0.000 0.241 140 D C -0.126 176.312 176.300 0.229 0.000 1.271 140 D CA 0.621 54.731 54.000 0.183 0.000 0.942 140 D CB 0.047 40.859 40.800 0.020 0.000 1.129 140 D HN 0.392 nan 8.370 nan 0.000 0.476 141 Y N -1.953 118.337 120.300 -0.015 0.000 2.609 141 Y HA 0.603 5.158 4.550 0.007 0.000 0.342 141 Y C -0.441 175.498 175.900 0.066 0.000 1.058 141 Y CA -1.365 56.615 58.100 -0.200 0.000 1.055 141 Y CB 0.797 38.750 38.460 -0.845 0.000 1.292 141 Y HN 0.313 nan 8.280 nan 0.000 0.476 142 I N -0.242 120.453 120.570 0.208 0.000 2.822 142 I HA 0.675 4.850 4.170 0.008 0.000 0.312 142 I C -1.187 175.083 176.117 0.255 0.000 1.011 142 I CA -1.330 60.125 61.300 0.257 0.000 1.105 142 I CB 2.189 40.346 38.000 0.260 0.000 1.291 142 I HN 0.630 nan 8.210 nan 0.000 0.474 143 K N 5.624 126.103 120.400 0.131 0.000 2.339 143 K HA 0.635 4.961 4.320 0.008 0.000 0.264 143 K C -0.927 175.700 176.600 0.044 0.000 0.986 143 K CA -0.478 55.774 56.287 -0.058 0.000 0.866 143 K CB 1.930 34.082 32.500 -0.580 0.000 1.103 143 K HN 0.662 nan 8.250 nan 0.000 0.441 144 I N -0.174 120.554 120.570 0.263 0.000 2.828 144 I HA 0.617 4.792 4.170 0.008 0.000 0.302 144 I C -1.046 175.290 176.117 0.364 0.000 1.101 144 I CA -1.034 60.475 61.300 0.347 0.000 1.031 144 I CB 2.208 40.341 38.000 0.222 0.000 1.231 144 I HN 0.541 nan 8.210 nan 0.000 0.427 145 K N 4.028 124.599 120.400 0.285 0.000 2.615 145 K HA 0.638 4.963 4.320 0.008 0.000 0.291 145 K C -2.112 174.503 176.600 0.024 0.000 1.017 145 K CA -1.066 55.276 56.287 0.091 0.000 0.882 145 K CB 2.019 34.491 32.500 -0.047 0.000 1.522 145 K HN 0.713 nan 8.250 nan 0.000 0.412 146 L N 1.596 122.785 121.223 -0.055 0.000 2.331 146 L HA 0.681 5.026 4.340 0.008 0.000 0.275 146 L C -0.268 176.553 176.870 -0.083 0.000 1.022 146 L CA -1.246 53.557 54.840 -0.062 0.000 0.812 146 L CB 1.794 43.787 42.059 -0.110 0.000 1.257 146 L HN 0.615 nan 8.230 nan 0.000 0.435 147 V N 0.208 120.063 119.914 -0.099 0.000 2.962 147 V HA 0.648 4.773 4.120 0.008 0.000 0.313 147 V C -2.725 173.420 176.094 0.086 0.000 1.099 147 V CA -2.714 59.538 62.300 -0.080 0.000 0.971 147 V CB 1.750 33.382 31.823 -0.318 0.000 1.028 147 V HN 0.484 nan 8.190 nan 0.000 0.430 148 P HA 0.188 nan 4.420 nan 0.000 0.266 148 P C -0.969 176.233 177.300 -0.164 0.000 1.195 148 P CA 0.003 63.008 63.100 -0.157 0.000 0.768 148 P CB 0.315 31.941 31.700 -0.122 0.000 0.838 149 K N 2.997 123.247 120.400 -0.250 0.000 2.262 149 K HA 0.330 4.655 4.320 0.008 0.000 0.288 149 K C -0.171 176.354 176.600 -0.125 0.000 1.090 149 K CA 0.115 56.323 56.287 -0.132 0.000 0.918 149 K CB -0.820 31.619 32.500 -0.102 0.000 1.139 149 K HN 0.598 nan 8.250 nan 0.000 0.462 150 T N 0.000 114.507 114.554 -0.078 0.000 3.816 150 T HA 0.000 4.355 4.350 0.008 0.000 0.228 150 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 150 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658