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 1i4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWLVN DATA SEQUENCE HIKTIDFKYK GKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.612 174.900 -0.480 0.000 0.946 1 G CA 0.000 44.863 45.100 -0.395 0.000 0.502 2 F N 1.407 121.319 119.950 -0.063 0.000 2.450 2 F HA 0.675 5.200 4.527 -0.002 0.000 0.328 2 F C -1.448 174.343 175.800 -0.015 0.000 1.068 2 F CA -2.542 55.416 58.000 -0.071 0.000 1.007 2 F CB 0.973 39.898 39.000 -0.125 0.000 1.251 2 F HN -0.119 nan 8.300 nan 0.000 0.492 3 P HA 0.186 nan 4.420 nan 0.000 0.275 3 P C -0.762 176.668 177.300 0.217 0.000 1.228 3 P CA -0.092 63.097 63.100 0.148 0.000 0.786 3 P CB 0.896 32.654 31.700 0.097 0.000 0.927 4 I N 4.678 125.373 120.570 0.208 0.000 2.291 4 I HA 0.176 4.344 4.170 -0.003 0.000 0.292 4 I C -1.670 174.622 176.117 0.291 0.000 1.064 4 I CA -2.758 58.715 61.300 0.289 0.000 1.269 4 I CB -0.019 38.113 38.000 0.220 0.000 1.418 4 I HN 0.226 nan 8.210 nan 0.000 0.485 5 P HA 0.105 nan 4.420 nan 0.000 0.265 5 P C -0.598 176.869 177.300 0.279 0.000 1.193 5 P CA 0.056 63.292 63.100 0.227 0.000 0.765 5 P CB 1.237 32.996 31.700 0.099 0.000 0.823 6 D N 2.902 123.413 120.400 0.185 0.000 2.575 6 D HA 0.265 4.903 4.640 -0.003 0.000 0.250 6 D C -2.051 174.331 176.300 0.136 0.000 1.279 6 D CA -1.697 52.415 54.000 0.186 0.000 0.925 6 D CB 0.863 41.749 40.800 0.144 0.000 1.261 6 D HN 0.228 nan 8.370 nan 0.000 0.567 7 P HA 0.095 nan 4.420 nan 0.000 0.269 7 P C -0.524 176.957 177.300 0.303 0.000 1.215 7 P CA -0.315 62.952 63.100 0.278 0.000 0.780 7 P CB 0.491 32.349 31.700 0.262 0.000 0.898 8 Y N 2.047 122.551 120.300 0.341 0.000 2.576 8 Y HA 0.267 4.814 4.550 -0.006 0.000 0.348 8 Y C -0.387 175.695 175.900 0.303 0.000 1.212 8 Y CA 0.162 58.465 58.100 0.338 0.000 1.683 8 Y CB -0.171 38.494 38.460 0.342 0.000 1.484 8 Y HN 0.039 nan 8.280 nan 0.000 0.477 9 V N 5.030 124.857 119.914 -0.145 0.000 3.007 9 V HA 0.147 4.265 4.120 -0.003 0.000 0.311 9 V C -0.766 174.864 176.094 -0.772 0.000 1.120 9 V CA -1.626 60.501 62.300 -0.288 0.000 0.980 9 V CB 1.559 33.260 31.823 -0.204 0.000 1.033 9 V HN 0.687 nan 8.190 nan 0.000 0.429 10 W N 3.596 124.210 121.300 -1.143 0.000 2.170 10 W HA 0.459 5.118 4.660 -0.002 0.000 0.342 10 W C -0.083 176.034 176.519 -0.671 0.000 1.294 10 W CA 0.686 57.149 57.345 -1.470 0.000 1.246 10 W CB 0.610 29.587 29.460 -0.804 0.000 1.156 10 W HN 0.868 nan 8.180 nan 0.000 0.572 11 D N 3.408 123.139 120.400 -1.116 0.000 2.581 11 D HA 0.395 5.034 4.640 -0.003 0.000 0.232 11 D C -2.380 173.081 176.300 -1.399 0.000 1.143 11 D CA -1.886 51.620 54.000 -0.822 0.000 0.881 11 D CB 1.907 42.480 40.800 -0.378 0.000 1.500 11 D HN 0.067 nan 8.370 nan 0.000 0.458 12 P HA -0.174 nan 4.420 nan 0.000 0.222 12 P C 1.153 178.175 177.300 -0.464 0.000 1.142 12 P CA 1.452 64.165 63.100 -0.645 0.000 0.788 12 P CB 0.020 31.575 31.700 -0.242 0.000 0.767 13 S N -2.118 113.320 115.700 -0.438 0.000 2.474 13 S HA -0.082 4.387 4.470 -0.003 0.000 0.235 13 S C 1.391 175.760 174.600 -0.384 0.000 0.997 13 S CA 0.710 58.684 58.200 -0.377 0.000 0.949 13 S CB -1.418 61.516 63.200 -0.442 0.000 0.766 13 S HN 0.080 nan 8.310 nan 0.000 0.517 14 F N 1.698 121.406 119.950 -0.404 0.000 2.765 14 F HA 0.392 4.919 4.527 -0.000 0.000 0.302 14 F C 1.300 177.221 175.800 0.201 0.000 1.111 14 F CA -0.636 57.263 58.000 -0.169 0.000 1.359 14 F CB -0.024 38.717 39.000 -0.432 0.000 1.097 14 F HN 0.059 nan 8.300 nan 0.000 0.577 15 R N 1.275 121.845 120.500 0.117 0.000 2.480 15 R HA -0.029 4.309 4.340 -0.003 0.000 0.303 15 R C 1.243 177.447 176.300 -0.160 0.000 0.985 15 R CA 0.854 56.965 56.100 0.019 0.000 1.051 15 R CB 0.482 30.543 30.300 -0.399 0.000 0.935 15 R HN 0.264 nan 8.270 nan 0.000 0.410 16 T N 1.603 116.214 114.554 0.095 0.000 3.044 16 T HA 0.088 4.436 4.350 -0.003 0.000 0.250 16 T C 0.614 175.364 174.700 0.083 0.000 1.081 16 T CA 0.100 62.305 62.100 0.174 0.000 1.040 16 T CB -0.043 69.199 68.868 0.623 0.000 0.962 16 T HN 0.732 nan 8.240 nan 0.000 0.506 17 F N -0.902 119.020 119.950 -0.045 0.000 2.746 17 F HA -0.140 4.386 4.527 -0.003 0.000 0.315 17 F C -0.652 174.942 175.800 -0.343 0.000 0.666 17 F CA -0.168 57.708 58.000 -0.206 0.000 1.381 17 F CB -2.570 36.251 39.000 -0.298 0.000 1.739 17 F HN 0.292 nan 8.300 nan 0.000 0.322 18 Y N 0.497 120.912 120.300 0.192 0.000 2.587 18 Y HA 0.412 4.961 4.550 -0.001 0.000 0.328 18 Y C 1.388 177.324 175.900 0.059 0.000 0.980 18 Y CA -0.732 57.442 58.100 0.125 0.000 1.272 18 Y CB 1.055 39.590 38.460 0.125 0.000 1.094 18 Y HN 0.103 nan 8.280 nan 0.000 0.503 19 S N 1.683 117.461 115.700 0.130 0.000 2.381 19 S HA -0.309 4.160 4.470 -0.003 0.000 0.230 19 S C 1.933 176.537 174.600 0.006 0.000 1.052 19 S CA 1.964 60.190 58.200 0.043 0.000 1.068 19 S CB -0.403 62.814 63.200 0.029 0.000 0.918 19 S HN 0.659 nan 8.310 nan 0.000 0.448 20 I N 1.893 122.486 120.570 0.039 0.000 2.252 20 I HA 0.012 4.180 4.170 -0.003 0.000 0.245 20 I C 2.212 178.320 176.117 -0.015 0.000 1.102 20 I CA 0.824 62.125 61.300 0.003 0.000 1.385 20 I CB -0.431 37.580 38.000 0.018 0.000 1.064 20 I HN 0.388 nan 8.210 nan 0.000 0.414 21 I N 0.437 121.027 120.570 0.033 0.000 2.179 21 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 21 I C 1.984 177.936 176.117 -0.275 0.000 1.088 21 I CA 1.529 62.815 61.300 -0.024 0.000 1.357 21 I CB -0.709 37.372 38.000 0.134 0.000 1.051 21 I HN 0.231 nan 8.210 nan 0.000 0.409 22 D N 0.916 121.245 120.400 -0.119 0.000 2.149 22 D HA -0.187 4.451 4.640 -0.003 0.000 0.198 22 D C 1.735 177.778 176.300 -0.429 0.000 0.990 22 D CA 1.298 55.207 54.000 -0.152 0.000 0.839 22 D CB -0.405 40.376 40.800 -0.031 0.000 0.948 22 D HN 0.316 nan 8.370 nan 0.000 0.460 23 D N 0.660 120.859 120.400 -0.335 0.000 2.144 23 D HA -0.097 4.541 4.640 -0.003 0.000 0.200 23 D C 1.931 178.074 176.300 -0.261 0.000 0.978 23 D CA 0.649 54.448 54.000 -0.335 0.000 0.833 23 D CB -0.160 40.515 40.800 -0.208 0.000 0.961 23 D HN 0.400 nan 8.370 nan 0.000 0.470 24 E N -0.338 119.732 120.200 -0.217 0.000 2.106 24 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 24 E C 1.924 178.395 176.600 -0.214 0.000 0.984 24 E CA 0.590 56.882 56.400 -0.180 0.000 0.806 24 E CB -0.150 29.506 29.700 -0.073 0.000 0.750 24 E HN 0.555 nan 8.360 nan 0.000 0.458 25 H N 0.763 119.664 119.070 -0.282 0.000 2.352 25 H HA -0.073 4.479 4.556 -0.006 0.000 0.299 25 H C 2.026 177.373 175.328 0.033 0.000 1.097 25 H CA 0.947 56.933 56.048 -0.103 0.000 1.311 25 H CB 0.154 30.024 29.762 0.180 0.000 1.377 25 H HN 0.003 nan 8.280 nan 0.000 0.504 26 K N 0.024 120.334 120.400 -0.151 0.000 2.113 26 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 26 K C 2.486 179.100 176.600 0.024 0.000 1.047 26 K CA 1.858 58.045 56.287 -0.167 0.000 0.928 26 K CB -0.199 32.033 32.500 -0.446 0.000 0.716 26 K HN 0.438 nan 8.250 nan 0.000 0.446 27 T N -0.012 114.533 114.554 -0.016 0.000 2.821 27 T HA -0.072 4.276 4.350 -0.003 0.000 0.267 27 T C 1.943 176.685 174.700 0.070 0.000 1.046 27 T CA 0.798 62.909 62.100 0.019 0.000 1.139 27 T CB -0.339 68.520 68.868 -0.015 0.000 0.871 27 T HN 0.080 nan 8.240 nan 0.000 0.454 28 L N -1.024 120.237 121.223 0.064 0.000 2.056 28 L HA 0.074 4.412 4.340 -0.003 0.000 0.207 28 L C 2.636 179.550 176.870 0.073 0.000 1.078 28 L CA 1.402 56.263 54.840 0.034 0.000 0.749 28 L CB -0.759 41.273 42.059 -0.045 0.000 0.901 28 L HN 0.184 nan 8.230 nan 0.000 0.433 29 F N 0.671 120.635 119.950 0.023 0.000 2.134 29 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 29 F C 2.487 178.377 175.800 0.150 0.000 1.097 29 F CA 1.836 59.831 58.000 -0.008 0.000 1.264 29 F CB -0.481 38.367 39.000 -0.253 0.000 1.001 29 F HN 0.164 nan 8.300 nan 0.000 0.479 30 N N 0.163 119.029 118.700 0.277 0.000 2.120 30 N HA -0.118 4.621 4.740 -0.003 0.000 0.188 30 N C 2.132 177.849 175.510 0.345 0.000 1.024 30 N CA 1.533 54.728 53.050 0.241 0.000 0.852 30 N CB -0.716 37.865 38.487 0.156 0.000 1.003 30 N HN 0.195 nan 8.380 nan 0.000 0.424 31 G N 0.576 109.526 108.800 0.249 0.000 2.440 31 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 31 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 31 G C 1.555 176.570 174.900 0.192 0.000 1.154 31 G CA 0.940 46.159 45.100 0.198 0.000 0.767 31 G HN 0.380 nan 8.290 nan 0.000 0.552 32 I N -0.428 120.272 120.570 0.216 0.000 2.315 32 I HA -0.050 4.118 4.170 -0.003 0.000 0.248 32 I C 2.388 178.617 176.117 0.186 0.000 1.117 32 I CA 0.618 62.016 61.300 0.164 0.000 1.404 32 I CB -0.267 37.831 38.000 0.164 0.000 1.071 32 I HN 0.181 nan 8.210 nan 0.000 0.419 33 F N 1.851 121.914 119.950 0.188 0.000 2.065 33 F HA -0.328 4.196 4.527 -0.006 0.000 0.298 33 F C 2.479 178.233 175.800 -0.076 0.000 1.112 33 F CA 2.166 60.208 58.000 0.070 0.000 1.212 33 F CB -0.480 38.508 39.000 -0.020 0.000 0.975 33 F HN 0.100 nan 8.300 nan 0.000 0.476 34 H N -0.818 118.378 119.070 0.211 0.000 2.428 34 H HA -0.086 4.468 4.556 -0.004 0.000 0.296 34 H C 2.261 177.575 175.328 -0.023 0.000 1.062 34 H CA 1.187 57.273 56.048 0.063 0.000 1.350 34 H CB -0.243 29.609 29.762 0.150 0.000 1.403 34 H HN 0.229 nan 8.280 nan 0.000 0.533 35 L N 0.666 121.945 121.223 0.093 0.000 2.191 35 L HA -0.102 4.236 4.340 -0.003 0.000 0.212 35 L C 2.134 179.025 176.870 0.036 0.000 1.103 35 L CA 1.585 56.445 54.840 0.034 0.000 0.769 35 L CB -0.959 41.074 42.059 -0.043 0.000 0.908 35 L HN 0.332 nan 8.230 nan 0.000 0.438 36 A N -0.361 122.440 122.820 -0.033 0.000 1.968 36 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 36 A C 2.171 179.704 177.584 -0.086 0.000 1.169 36 A CA 1.132 53.133 52.037 -0.060 0.000 0.638 36 A CB -0.256 18.659 19.000 -0.141 0.000 0.812 36 A HN 0.451 nan 8.150 nan 0.000 0.446 37 I N -0.962 119.524 120.570 -0.140 0.000 2.235 37 I HA -0.037 4.132 4.170 -0.003 0.000 0.241 37 I C 0.387 176.494 176.117 -0.016 0.000 1.085 37 I CA 0.961 62.199 61.300 -0.104 0.000 1.378 37 I CB 0.101 38.016 38.000 -0.141 0.000 1.076 37 I HN 0.189 nan 8.210 nan 0.000 0.415 38 D N 0.757 121.169 120.400 0.020 0.000 2.375 38 D HA 0.068 4.707 4.640 -0.003 0.000 0.259 38 D C -0.870 175.460 176.300 0.050 0.000 1.235 38 D CA -0.415 53.608 54.000 0.038 0.000 0.924 38 D CB 0.451 41.278 40.800 0.045 0.000 1.143 38 D HN -0.074 nan 8.370 nan 0.000 0.529 39 D N 3.193 123.634 120.400 0.068 0.000 2.600 39 D HA 0.068 4.707 4.640 -0.003 0.000 0.226 39 D C -0.120 176.239 176.300 0.098 0.000 1.119 39 D CA 0.041 54.111 54.000 0.116 0.000 1.051 39 D CB -0.333 40.578 40.800 0.185 0.000 1.106 39 D HN 0.608 nan 8.370 nan 0.000 0.491 40 N N -0.720 118.009 118.700 0.049 0.000 2.890 40 N HA 0.527 5.265 4.740 -0.003 0.000 0.317 40 N C 0.885 176.394 175.510 -0.002 0.000 1.355 40 N CA -0.905 52.163 53.050 0.031 0.000 0.803 40 N CB 1.001 39.499 38.487 0.018 0.000 1.465 40 N HN -0.089 nan 8.380 nan 0.000 0.591 41 A N 0.086 122.903 122.820 -0.005 0.000 1.902 41 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 41 A C 1.573 179.128 177.584 -0.048 0.000 1.181 41 A CA 1.563 53.584 52.037 -0.027 0.000 0.623 41 A CB -0.834 18.156 19.000 -0.016 0.000 0.818 41 A HN 0.804 nan 8.150 nan 0.000 0.443 42 D N 0.149 120.527 120.400 -0.037 0.000 2.117 42 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 42 D C 1.366 177.632 176.300 -0.057 0.000 0.987 42 D CA 1.346 55.320 54.000 -0.044 0.000 0.829 42 D CB -0.324 40.454 40.800 -0.035 0.000 0.961 42 D HN 0.376 nan 8.370 nan 0.000 0.460 43 N N 0.853 119.522 118.700 -0.051 0.000 2.216 43 N HA -0.092 4.646 4.740 -0.003 0.000 0.183 43 N C 1.989 177.437 175.510 -0.104 0.000 1.017 43 N CA 0.208 53.228 53.050 -0.048 0.000 0.861 43 N CB -0.404 38.083 38.487 -0.000 0.000 0.986 43 N HN 0.140 nan 8.380 nan 0.000 0.428 44 L N 1.168 122.295 121.223 -0.161 0.000 2.046 44 L HA 0.020 4.358 4.340 -0.003 0.000 0.208 44 L C 2.051 178.797 176.870 -0.207 0.000 1.077 44 L CA 1.677 56.348 54.840 -0.280 0.000 0.747 44 L CB -1.077 40.784 42.059 -0.330 0.000 0.896 44 L HN 0.144 nan 8.230 nan 0.000 0.432 45 G N -1.410 107.308 108.800 -0.136 0.000 2.422 45 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.218 45 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.218 45 G C 1.483 176.328 174.900 -0.092 0.000 1.146 45 G CA 0.866 45.903 45.100 -0.105 0.000 0.769 45 G HN 0.446 nan 8.290 nan 0.000 0.547 46 E N 0.019 120.171 120.200 -0.080 0.000 2.047 46 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 46 E C 2.320 178.884 176.600 -0.060 0.000 0.987 46 E CA 0.686 57.052 56.400 -0.057 0.000 0.799 46 E CB -0.440 29.237 29.700 -0.040 0.000 0.752 46 E HN 0.260 nan 8.360 nan 0.000 0.449 47 L N 0.720 121.896 121.223 -0.079 0.000 1.994 47 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 47 L C 2.364 179.161 176.870 -0.122 0.000 1.071 47 L CA 1.953 56.742 54.840 -0.084 0.000 0.745 47 L CB -0.788 41.194 42.059 -0.129 0.000 0.892 47 L HN 0.051 nan 8.230 nan 0.000 0.431 48 R N 0.028 120.427 120.500 -0.167 0.000 2.103 48 R HA -0.212 4.126 4.340 -0.003 0.000 0.242 48 R C 2.535 178.761 176.300 -0.123 0.000 1.142 48 R CA 2.129 58.126 56.100 -0.171 0.000 0.960 48 R CB -0.616 29.583 30.300 -0.169 0.000 0.858 48 R HN 0.517 nan 8.270 nan 0.000 0.439 49 R N -0.778 119.667 120.500 -0.092 0.000 2.062 49 R HA -0.107 4.231 4.340 -0.003 0.000 0.231 49 R C 2.156 178.420 176.300 -0.060 0.000 1.136 49 R CA 1.964 58.025 56.100 -0.064 0.000 0.948 49 R CB -0.732 29.538 30.300 -0.049 0.000 0.845 49 R HN 0.356 nan 8.270 nan 0.000 0.430 50 C N 0.223 119.489 119.300 -0.057 0.000 2.413 50 C HA -0.058 4.401 4.460 -0.003 0.000 0.277 50 C C 2.658 177.605 174.990 -0.071 0.000 1.265 50 C CA 1.288 60.282 59.018 -0.041 0.000 1.752 50 C CB -0.904 26.821 27.740 -0.026 0.000 1.998 50 C HN 0.623 nan 8.230 nan 0.000 0.489 51 T N 0.478 114.941 114.554 -0.151 0.000 2.737 51 T HA -0.027 4.321 4.350 -0.003 0.000 0.265 51 T C 2.071 176.515 174.700 -0.426 0.000 1.038 51 T CA 1.752 63.632 62.100 -0.368 0.000 1.144 51 T CB -0.659 68.006 68.868 -0.339 0.000 0.866 51 T HN 0.657 nan 8.240 nan 0.000 0.434 52 G N 1.808 110.486 108.800 -0.203 0.000 2.418 52 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 52 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 52 G C 1.617 176.505 174.900 -0.021 0.000 1.158 52 G CA 0.763 45.817 45.100 -0.077 0.000 0.771 52 G HN 0.318 nan 8.290 nan 0.000 0.545 53 K N 0.380 120.767 120.400 -0.023 0.000 2.025 53 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 53 K C 2.183 178.815 176.600 0.053 0.000 1.049 53 K CA 1.774 58.072 56.287 0.018 0.000 0.933 53 K CB -0.497 32.011 32.500 0.014 0.000 0.714 53 K HN 0.434 nan 8.250 nan 0.000 0.438 54 H N 0.214 119.267 119.070 -0.029 0.000 2.293 54 H HA -0.110 4.442 4.556 -0.007 0.000 0.300 54 H C 1.865 177.297 175.328 0.174 0.000 1.082 54 H CA 2.177 58.253 56.048 0.046 0.000 1.308 54 H CB -0.438 29.350 29.762 0.043 0.000 1.375 54 H HN 0.073 nan 8.280 nan 0.000 0.495 55 F N 0.105 119.865 119.950 -0.317 0.000 2.091 55 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 55 F C 2.594 178.276 175.800 -0.195 0.000 1.103 55 F CA 1.197 58.892 58.000 -0.508 0.000 1.228 55 F CB -1.382 37.339 39.000 -0.465 0.000 0.984 55 F HN 0.288 nan 8.300 nan 0.000 0.477 56 L N 0.500 121.792 121.223 0.116 0.000 2.017 56 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 56 L C 1.926 178.826 176.870 0.050 0.000 1.073 56 L CA 1.920 56.819 54.840 0.098 0.000 0.745 56 L CB -1.032 41.075 42.059 0.079 0.000 0.894 56 L HN 0.106 nan 8.230 nan 0.000 0.432 57 N N -0.967 117.739 118.700 0.010 0.000 2.120 57 N HA -0.229 4.509 4.740 -0.003 0.000 0.188 57 N C 1.748 177.226 175.510 -0.054 0.000 1.024 57 N CA 1.222 54.266 53.050 -0.010 0.000 0.852 57 N CB -0.112 38.383 38.487 0.014 0.000 1.003 57 N HN 0.483 nan 8.380 nan 0.000 0.424 58 E N 1.181 121.311 120.200 -0.116 0.000 2.106 58 E HA -0.197 4.151 4.350 -0.003 0.000 0.192 58 E C 1.815 178.359 176.600 -0.093 0.000 0.984 58 E CA 0.926 57.234 56.400 -0.154 0.000 0.806 58 E CB 0.183 29.771 29.700 -0.185 0.000 0.750 58 E HN 0.387 nan 8.360 nan 0.000 0.458 59 Q N -0.236 119.595 119.800 0.052 0.000 2.084 59 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 59 Q C 2.278 178.364 176.000 0.142 0.000 0.978 59 Q CA 1.428 57.369 55.803 0.230 0.000 0.844 59 Q CB 0.140 29.077 28.738 0.333 0.000 0.898 59 Q HN 0.186 nan 8.270 nan 0.000 0.426 60 V N 0.848 120.785 119.914 0.038 0.000 2.343 60 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 60 V C 2.109 178.155 176.094 -0.079 0.000 1.051 60 V CA 1.487 63.773 62.300 -0.023 0.000 1.036 60 V CB -0.431 31.381 31.823 -0.018 0.000 0.654 60 V HN 0.332 nan 8.190 nan 0.000 0.451 61 L N -0.900 120.250 121.223 -0.123 0.000 2.141 61 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 61 L C 2.221 178.955 176.870 -0.227 0.000 1.094 61 L CA 1.852 56.574 54.840 -0.198 0.000 0.763 61 L CB -0.421 41.461 42.059 -0.295 0.000 0.908 61 L HN 0.220 nan 8.230 nan 0.000 0.437 62 M N -1.408 118.068 119.600 -0.206 0.000 2.132 62 M HA -0.218 4.261 4.480 -0.003 0.000 0.263 62 M C 2.222 178.499 176.300 -0.038 0.000 1.065 62 M CA 1.682 56.909 55.300 -0.122 0.000 1.122 62 M CB -0.289 32.340 32.600 0.048 0.000 1.365 62 M HN 0.339 nan 8.290 nan 0.000 0.411 63 Q N -0.131 119.588 119.800 -0.135 0.000 2.224 63 Q HA -0.080 4.259 4.340 -0.003 0.000 0.203 63 Q C 2.143 178.065 176.000 -0.131 0.000 0.970 63 Q CA 1.311 56.974 55.803 -0.233 0.000 0.865 63 Q CB -0.246 28.305 28.738 -0.311 0.000 0.922 63 Q HN 0.560 nan 8.270 nan 0.000 0.445 64 A N 0.378 123.137 122.820 -0.103 0.000 2.024 64 A HA -0.124 4.195 4.320 -0.003 0.000 0.220 64 A C 1.869 179.421 177.584 -0.053 0.000 1.164 64 A CA 1.520 53.512 52.037 -0.076 0.000 0.643 64 A CB -0.003 18.951 19.000 -0.077 0.000 0.806 64 A HN 0.187 nan 8.150 nan 0.000 0.451 65 S N -0.950 114.725 115.700 -0.041 0.000 2.663 65 S HA 0.227 4.696 4.470 -0.003 0.000 0.243 65 S C -0.148 174.461 174.600 0.014 0.000 1.009 65 S CA -0.231 57.966 58.200 -0.005 0.000 0.988 65 S CB 0.165 63.375 63.200 0.017 0.000 0.896 65 S HN 0.592 nan 8.310 nan 0.000 0.502 66 Q N 0.712 120.502 119.800 -0.017 0.000 2.439 66 Q HA -0.248 4.090 4.340 -0.003 0.000 0.325 66 Q C -0.493 175.529 176.000 0.036 0.000 1.372 66 Q CA 0.290 56.075 55.803 -0.030 0.000 0.909 66 Q CB -1.786 26.923 28.738 -0.047 0.000 1.167 66 Q HN 0.787 nan 8.270 nan 0.000 0.418 67 Y N 0.834 121.111 120.300 -0.038 0.000 2.865 67 Y HA -0.247 4.301 4.550 -0.004 0.000 0.338 67 Y C 1.652 177.549 175.900 -0.005 0.000 1.269 67 Y CA 1.219 59.334 58.100 0.025 0.000 1.585 67 Y CB 0.457 38.989 38.460 0.121 0.000 1.224 67 Y HN 0.411 nan 8.280 nan 0.000 0.554 68 Q N 4.439 123.913 119.800 -0.543 0.000 2.133 68 Q HA -0.227 4.111 4.340 -0.003 0.000 0.208 68 Q C 0.314 175.746 176.000 -0.946 0.000 0.991 68 Q CA 1.864 57.191 55.803 -0.794 0.000 0.867 68 Q CB -0.162 27.949 28.738 -1.046 0.000 0.911 68 Q HN 0.823 nan 8.270 nan 0.000 0.417 69 F N -0.618 118.779 119.950 -0.923 0.000 2.819 69 F HA 0.142 4.666 4.527 -0.005 0.000 0.294 69 F C 0.916 176.674 175.800 -0.071 0.000 1.166 69 F CA -0.666 57.062 58.000 -0.452 0.000 1.374 69 F CB -0.055 38.754 39.000 -0.318 0.000 0.956 69 F HN 0.134 nan 8.300 nan 0.000 0.509 70 Y N 1.328 121.649 120.300 0.036 0.000 2.145 70 Y HA -0.275 4.270 4.550 -0.008 0.000 0.286 70 Y C 1.973 177.985 175.900 0.188 0.000 1.145 70 Y CA 1.860 60.112 58.100 0.253 0.000 1.148 70 Y CB -0.077 38.479 38.460 0.159 0.000 0.981 70 Y HN 0.048 nan 8.280 nan 0.000 0.507 71 D N 0.178 120.679 120.400 0.167 0.000 2.104 71 D HA -0.254 4.384 4.640 -0.003 0.000 0.194 71 D C 2.058 178.369 176.300 0.019 0.000 0.994 71 D CA 1.897 55.938 54.000 0.068 0.000 0.830 71 D CB -0.538 40.338 40.800 0.126 0.000 0.959 71 D HN 0.746 nan 8.370 nan 0.000 0.452 72 E N -0.035 120.216 120.200 0.085 0.000 2.106 72 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 72 E C 2.030 178.660 176.600 0.050 0.000 0.984 72 E CA 0.963 57.404 56.400 0.068 0.000 0.806 72 E CB -0.306 29.442 29.700 0.080 0.000 0.750 72 E HN 0.465 nan 8.360 nan 0.000 0.458 73 H N 0.696 119.744 119.070 -0.037 0.000 2.321 73 H HA -0.085 4.469 4.556 -0.003 0.000 0.300 73 H C 2.272 177.373 175.328 -0.378 0.000 1.087 73 H CA 1.944 57.914 56.048 -0.131 0.000 1.319 73 H CB 0.142 29.894 29.762 -0.017 0.000 1.379 73 H HN 0.077 nan 8.280 nan 0.000 0.501 74 K N 0.395 120.633 120.400 -0.271 0.000 2.103 74 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 74 K C 1.802 178.361 176.600 -0.069 0.000 1.048 74 K CA 1.437 57.545 56.287 -0.298 0.000 0.930 74 K CB 0.181 32.413 32.500 -0.447 0.000 0.716 74 K HN 0.159 nan 8.250 nan 0.000 0.444 75 K N 0.830 121.218 120.400 -0.019 0.000 2.148 75 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 75 K C 1.907 178.580 176.600 0.121 0.000 1.050 75 K CA 1.053 57.373 56.287 0.055 0.000 0.942 75 K CB -0.097 32.436 32.500 0.055 0.000 0.724 75 K HN 0.284 nan 8.250 nan 0.000 0.446 76 E N 0.515 120.790 120.200 0.125 0.000 2.047 76 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 76 E C 2.161 178.968 176.600 0.345 0.000 0.987 76 E CA 1.057 57.628 56.400 0.285 0.000 0.799 76 E CB -0.444 29.409 29.700 0.255 0.000 0.752 76 E HN 0.572 nan 8.360 nan 0.000 0.449 77 H N 0.717 119.781 119.070 -0.010 0.000 2.353 77 H HA -0.103 4.456 4.556 0.004 0.000 0.298 77 H C 2.121 177.493 175.328 0.072 0.000 1.103 77 H CA 1.175 56.998 56.048 -0.375 0.000 1.293 77 H CB 0.186 29.595 29.762 -0.588 0.000 1.372 77 H HN 0.256 nan 8.280 nan 0.000 0.501 78 E N -0.380 119.961 120.200 0.234 0.000 2.110 78 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 78 E C 2.586 179.313 176.600 0.211 0.000 0.988 78 E CA 1.245 57.771 56.400 0.210 0.000 0.804 78 E CB -0.155 29.629 29.700 0.141 0.000 0.745 78 E HN 0.633 nan 8.360 nan 0.000 0.458 79 T N 0.658 115.345 114.554 0.221 0.000 2.746 79 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 79 T C 1.636 176.458 174.700 0.203 0.000 1.039 79 T CA 1.054 63.290 62.100 0.227 0.000 1.142 79 T CB -0.407 nan 68.868 nan 0.000 0.866 79 T HN 0.011 nan 8.240 nan 0.000 0.444 80 F N 1.525 121.398 119.950 -0.128 0.000 2.146 80 F HA 0.030 4.554 4.527 -0.006 0.000 0.298 80 F C 2.080 177.856 175.800 -0.040 0.000 1.096 80 F CA 0.342 58.104 58.000 -0.397 0.000 1.275 80 F CB -0.168 38.192 39.000 -1.067 0.000 1.008 80 F HN 0.097 nan 8.300 nan 0.000 0.480 81 I N -0.001 120.616 120.570 0.078 0.000 2.208 81 I HA -0.323 3.845 4.170 -0.003 0.000 0.245 81 I C 2.448 178.545 176.117 -0.032 0.000 1.097 81 I CA 1.928 63.226 61.300 -0.002 0.000 1.363 81 I CB -1.738 36.353 38.000 0.152 0.000 1.051 81 I HN 0.258 nan 8.210 nan 0.000 0.413 82 H N 1.273 120.326 119.070 -0.029 0.000 2.387 82 H HA -0.085 4.469 4.556 -0.005 0.000 0.299 82 H C 2.180 177.468 175.328 -0.068 0.000 1.090 82 H CA 1.990 58.020 56.048 -0.030 0.000 1.332 82 H CB 0.156 29.919 29.762 0.001 0.000 1.386 82 H HN 0.279 nan 8.280 nan 0.000 0.516 83 A N 0.439 123.231 122.820 -0.046 0.000 1.930 83 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 83 A C 2.435 180.003 177.584 -0.027 0.000 1.175 83 A CA 1.387 53.361 52.037 -0.104 0.000 0.627 83 A CB -0.687 18.271 19.000 -0.070 0.000 0.815 83 A HN 0.483 nan 8.150 nan 0.000 0.443 84 L N -0.666 120.435 121.223 -0.203 0.000 2.156 84 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 84 L C 1.314 178.108 176.870 -0.126 0.000 1.095 84 L CA 1.071 55.771 54.840 -0.233 0.000 0.770 84 L CB -0.494 41.273 42.059 -0.486 0.000 0.914 84 L HN 0.259 nan 8.230 nan 0.000 0.439 85 D N -0.282 120.027 120.400 -0.151 0.000 2.355 85 D HA -0.015 4.623 4.640 -0.003 0.000 0.218 85 D C 0.630 176.842 176.300 -0.147 0.000 1.004 85 D CA 0.637 54.555 54.000 -0.136 0.000 0.880 85 D CB 0.131 40.851 40.800 -0.133 0.000 0.911 85 D HN 0.290 nan 8.370 nan 0.000 0.528 86 N N 0.234 118.833 118.700 -0.170 0.000 2.622 86 N HA -0.025 4.714 4.740 -0.003 0.000 0.304 86 N C -0.658 174.807 175.510 -0.075 0.000 1.844 86 N CA -0.328 52.618 53.050 -0.172 0.000 0.886 86 N CB 0.706 38.987 38.487 -0.344 0.000 1.366 86 N HN 0.218 nan 8.380 nan 0.000 0.491 87 W N 1.930 123.114 121.300 -0.195 0.000 2.417 87 W HA -0.015 4.649 4.660 0.006 0.000 0.332 87 W C 0.585 177.028 176.519 -0.126 0.000 1.413 87 W CA 0.513 57.763 57.345 -0.159 0.000 1.299 87 W CB 0.496 29.878 29.460 -0.129 0.000 1.304 87 W HN 0.205 nan 8.180 nan 0.000 0.565 88 K N 4.075 123.997 120.400 -0.796 0.000 2.414 88 K HA 0.307 4.625 4.320 -0.003 0.000 0.204 88 K C 1.040 177.147 176.600 -0.821 0.000 1.026 88 K CA 0.447 56.350 56.287 -0.640 0.000 1.108 88 K CB 0.074 32.300 32.500 -0.457 0.000 0.855 88 K HN 1.078 nan 8.250 nan 0.000 0.517 89 G N 0.872 108.730 108.800 -1.569 0.000 2.136 89 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.242 89 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.242 89 G C -0.097 174.463 174.900 -0.566 0.000 0.989 89 G CA 0.127 44.702 45.100 -0.875 0.000 0.682 89 G HN 0.536 nan 8.290 nan 0.000 0.522 90 D N 0.687 120.605 120.400 -0.803 0.000 2.517 90 D HA 0.560 5.198 4.640 -0.003 0.000 0.220 90 D C 1.796 178.159 176.300 0.104 0.000 1.158 90 D CA 0.692 54.540 54.000 -0.253 0.000 0.992 90 D CB 0.387 41.063 40.800 -0.208 0.000 1.058 90 D HN 0.637 nan 8.370 nan 0.000 0.516 91 V N 4.309 124.352 119.914 0.215 0.000 2.548 91 V HA -0.209 3.909 4.120 -0.003 0.000 0.249 91 V C 2.284 178.492 176.094 0.190 0.000 1.055 91 V CA 1.458 63.956 62.300 0.328 0.000 1.065 91 V CB -0.391 31.557 31.823 0.209 0.000 0.681 91 V HN 0.311 nan 8.190 nan 0.000 0.462 92 K N -1.169 119.315 120.400 0.141 0.000 2.057 92 K HA -0.204 4.114 4.320 -0.003 0.000 0.207 92 K C 1.926 178.625 176.600 0.165 0.000 1.049 92 K CA 1.829 58.177 56.287 0.101 0.000 0.931 92 K CB -0.288 32.267 32.500 0.090 0.000 0.714 92 K HN 0.852 nan 8.250 nan 0.000 0.440 93 W N 1.659 123.015 121.300 0.094 0.000 2.354 93 W HA -0.226 4.428 4.660 -0.010 0.000 0.315 93 W C 2.191 178.873 176.519 0.272 0.000 1.206 93 W CA 2.208 59.649 57.345 0.160 0.000 1.290 93 W CB -0.401 29.135 29.460 0.127 0.000 1.152 93 W HN 0.066 nan 8.180 nan 0.000 0.489 94 A N 0.682 123.732 122.820 0.382 0.000 1.908 94 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 94 A C 1.983 179.579 177.584 0.019 0.000 1.181 94 A CA 2.182 54.384 52.037 0.276 0.000 0.627 94 A CB -0.832 18.522 19.000 0.591 0.000 0.818 94 A HN 0.407 nan 8.150 nan 0.000 0.445 95 K N 0.110 120.456 120.400 -0.090 0.000 2.032 95 K HA -0.156 4.163 4.320 -0.003 0.000 0.209 95 K C 2.466 179.027 176.600 -0.066 0.000 1.048 95 K CA 1.841 57.929 56.287 -0.331 0.000 0.927 95 K CB -0.264 31.931 32.500 -0.509 0.000 0.712 95 K HN 0.689 nan 8.250 nan 0.000 0.441 96 S N -0.174 115.494 115.700 -0.053 0.000 2.428 96 S HA -0.168 4.301 4.470 -0.003 0.000 0.230 96 S C 1.768 176.293 174.600 -0.126 0.000 1.014 96 S CA 0.451 58.633 58.200 -0.030 0.000 0.957 96 S CB -0.550 62.643 63.200 -0.012 0.000 0.784 96 S HN 0.507 nan 8.310 nan 0.000 0.499 97 W N 1.746 122.772 121.300 -0.458 0.000 2.355 97 W HA 0.026 4.687 4.660 0.003 0.000 0.309 97 W C 2.014 178.304 176.519 -0.381 0.000 1.206 97 W CA 1.066 58.085 57.345 -0.543 0.000 1.284 97 W CB -0.500 28.369 29.460 -0.985 0.000 1.145 97 W HN 0.334 nan 8.180 nan 0.000 0.502 98 L N 0.217 121.378 121.223 -0.103 0.000 2.046 98 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 98 L C 2.230 178.928 176.870 -0.286 0.000 1.077 98 L CA 1.959 56.659 54.840 -0.232 0.000 0.747 98 L CB -1.288 40.574 42.059 -0.328 0.000 0.896 98 L HN -0.038 nan 8.230 nan 0.000 0.432 99 V N 0.275 120.109 119.914 -0.134 0.000 2.255 99 V HA -0.335 3.783 4.120 -0.003 0.000 0.247 99 V C 2.243 178.302 176.094 -0.059 0.000 1.051 99 V CA 2.351 64.701 62.300 0.083 0.000 1.018 99 V CB -0.908 31.075 31.823 0.267 0.000 0.641 99 V HN 0.546 nan 8.190 nan 0.000 0.445 100 N N -0.894 117.726 118.700 -0.133 0.000 2.188 100 N HA -0.167 4.571 4.740 -0.003 0.000 0.184 100 N C 1.805 177.084 175.510 -0.384 0.000 1.018 100 N CA 1.252 54.207 53.050 -0.158 0.000 0.858 100 N CB -0.334 38.077 38.487 -0.127 0.000 0.989 100 N HN 0.673 nan 8.380 nan 0.000 0.426 101 H N 0.552 119.201 119.070 -0.701 0.000 2.321 101 H HA 0.046 4.602 4.556 0.001 0.000 0.300 101 H C 1.763 176.808 175.328 -0.472 0.000 1.087 101 H CA 1.550 57.135 56.048 -0.770 0.000 1.319 101 H CB -0.134 28.874 29.762 -1.256 0.000 1.379 101 H HN 0.159 nan 8.280 nan 0.000 0.501 102 I N 0.220 120.542 120.570 -0.413 0.000 2.163 102 I HA -0.234 3.935 4.170 -0.003 0.000 0.240 102 I C 2.260 177.921 176.117 -0.760 0.000 1.081 102 I CA 1.534 62.594 61.300 -0.399 0.000 1.353 102 I CB -0.232 37.647 38.000 -0.201 0.000 1.054 102 I HN 0.228 nan 8.210 nan 0.000 0.407 103 K N -0.077 119.747 120.400 -0.959 0.000 2.288 103 K HA -0.097 4.221 4.320 -0.003 0.000 0.201 103 K C 1.906 177.984 176.600 -0.871 0.000 1.048 103 K CA 1.797 57.160 56.287 -1.539 0.000 0.956 103 K CB -0.048 31.285 32.500 -1.945 0.000 0.746 103 K HN 0.534 nan 8.250 nan 0.000 0.461 104 T N -2.238 112.016 114.554 -0.500 0.000 3.026 104 T HA 0.140 4.489 4.350 -0.003 0.000 0.245 104 T C 1.695 176.223 174.700 -0.287 0.000 1.004 104 T CA -0.168 61.791 62.100 -0.236 0.000 1.069 104 T CB 0.202 69.007 68.868 -0.105 0.000 1.005 104 T HN -0.140 nan 8.240 nan 0.000 0.472 105 I N 1.916 122.196 120.570 -0.483 0.000 2.729 105 I HA 0.178 4.347 4.170 -0.003 0.000 0.256 105 I C 1.844 177.639 176.117 -0.537 0.000 1.115 105 I CA 0.763 61.713 61.300 -0.583 0.000 1.446 105 I CB -0.885 36.567 38.000 -0.913 0.000 1.176 105 I HN 0.135 nan 8.210 nan 0.000 0.446 106 D N 0.973 121.031 120.400 -0.569 0.000 2.144 106 D HA -0.106 4.532 4.640 -0.003 0.000 0.200 106 D C 2.272 178.212 176.300 -0.601 0.000 0.978 106 D CA 1.113 54.838 54.000 -0.457 0.000 0.833 106 D CB -0.261 40.523 40.800 -0.027 0.000 0.961 106 D HN 0.266 nan 8.370 nan 0.000 0.470 107 F N 1.071 120.762 119.950 -0.431 0.000 2.333 107 F HA -0.109 4.416 4.527 -0.004 0.000 0.300 107 F C 2.200 177.895 175.800 -0.175 0.000 1.083 107 F CA 0.404 58.249 58.000 -0.259 0.000 1.395 107 F CB 0.108 39.014 39.000 -0.157 0.000 1.056 107 F HN -0.087 nan 8.300 nan 0.000 0.529 108 K N 0.073 120.486 120.400 0.021 0.000 2.209 108 K HA -0.206 4.112 4.320 -0.003 0.000 0.204 108 K C 1.363 178.164 176.600 0.335 0.000 1.048 108 K CA 1.483 57.871 56.287 0.169 0.000 0.940 108 K CB -0.343 32.267 32.500 0.184 0.000 0.729 108 K HN 0.480 nan 8.250 nan 0.000 0.451 109 Y N 0.376 120.816 120.300 0.233 0.000 2.490 109 Y HA 0.248 4.796 4.550 -0.004 0.000 0.281 109 Y C -0.193 175.826 175.900 0.199 0.000 1.174 109 Y CA -0.822 57.284 58.100 0.010 0.000 1.295 109 Y CB -0.637 37.496 38.460 -0.546 0.000 1.062 109 Y HN -0.307 nan 8.280 nan 0.000 0.522 110 K N 1.767 122.400 120.400 0.388 0.000 2.453 110 K HA 0.178 4.497 4.320 -0.003 0.000 0.280 110 K C 1.175 177.945 176.600 0.284 0.000 1.045 110 K CA 0.983 57.487 56.287 0.362 0.000 1.059 110 K CB -0.043 32.516 32.500 0.097 0.000 0.901 110 K HN 0.704 nan 8.250 nan 0.000 0.475 111 G N 3.096 112.086 108.800 0.316 0.000 2.162 111 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.260 111 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.260 111 G C 0.638 175.680 174.900 0.237 0.000 0.976 111 G CA 0.505 45.729 45.100 0.207 0.000 0.655 111 G HN 0.665 nan 8.290 nan 0.000 0.533 112 K N -0.458 120.125 120.400 0.305 0.000 2.373 112 K HA 0.439 4.757 4.320 -0.003 0.000 0.200 112 K C 1.222 177.925 176.600 0.172 0.000 1.054 112 K CA 0.752 57.194 56.287 0.258 0.000 1.065 112 K CB 0.622 33.353 32.500 0.384 0.000 0.886 112 K HN 0.731 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.630 120.570 0.100 0.000 2.984 113 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 113 I CA 0.000 61.236 61.300 -0.108 0.000 1.566 113 I CB 0.000 37.757 38.000 -0.405 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494