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 2hmz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI VDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQASQYAGY AEHKKAHDDF IHKLDTWDGD VTYAKNWLVN DATA SEQUENCE HIKTIDFKYR 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.475 174.900 -0.708 0.000 0.946 1 G CA 0.000 44.770 45.100 -0.550 0.000 0.502 2 F N 1.949 121.862 119.950 -0.062 0.000 2.483 2 F HA 0.701 5.229 4.527 0.001 0.000 0.329 2 F C -1.476 174.318 175.800 -0.011 0.000 1.064 2 F CA -2.268 55.696 58.000 -0.060 0.000 0.986 2 F CB 1.376 40.310 39.000 -0.110 0.000 1.218 2 F HN 0.231 nan 8.300 nan 0.000 0.484 3 P HA 0.133 nan 4.420 nan 0.000 0.269 3 P C -0.750 176.674 177.300 0.207 0.000 1.209 3 P CA -0.113 63.068 63.100 0.134 0.000 0.776 3 P CB 0.531 32.285 31.700 0.090 0.000 0.876 4 I N 3.615 124.305 120.570 0.200 0.000 2.304 4 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 4 I C -1.898 174.374 176.117 0.257 0.000 1.018 4 I CA -3.285 58.186 61.300 0.285 0.000 1.260 4 I CB -0.243 37.914 38.000 0.261 0.000 1.390 4 I HN 0.210 nan 8.210 nan 0.000 0.475 5 P HA 0.172 nan 4.420 nan 0.000 0.267 5 P C -0.742 176.673 177.300 0.192 0.000 1.200 5 P CA -0.013 63.180 63.100 0.155 0.000 0.772 5 P CB 0.713 32.437 31.700 0.040 0.000 0.855 6 D N 1.324 121.800 120.400 0.127 0.000 2.620 6 D HA 0.317 4.957 4.640 -0.001 0.000 0.252 6 D C -2.099 174.253 176.300 0.085 0.000 1.207 6 D CA -1.609 52.469 54.000 0.130 0.000 0.884 6 D CB 0.493 41.358 40.800 0.109 0.000 1.262 6 D HN 0.220 nan 8.370 nan 0.000 0.552 7 P HA 0.074 nan 4.420 nan 0.000 0.272 7 P C -0.700 176.696 177.300 0.161 0.000 1.230 7 P CA -0.290 62.883 63.100 0.121 0.000 0.788 7 P CB 0.421 32.174 31.700 0.089 0.000 0.949 8 Y N 1.303 121.664 120.300 0.101 0.000 2.518 8 Y HA 0.214 4.763 4.550 -0.001 0.000 0.337 8 Y C -0.249 175.783 175.900 0.220 0.000 1.261 8 Y CA 0.034 58.238 58.100 0.173 0.000 1.856 8 Y CB -0.504 38.049 38.460 0.155 0.000 1.798 8 Y HN 0.292 nan 8.280 nan 0.000 0.440 9 C N 2.382 121.640 119.300 -0.072 0.000 2.994 9 C HA 0.230 4.689 4.460 -0.001 0.000 0.304 9 C C -0.500 174.104 174.990 -0.643 0.000 1.273 9 C CA -1.731 57.190 59.018 -0.162 0.000 1.537 9 C CB 0.334 28.052 27.740 -0.036 0.000 2.001 9 C HN 0.877 nan 8.230 nan 0.000 0.471 10 W N 2.817 123.483 121.300 -1.056 0.000 2.209 10 W HA 0.392 5.053 4.660 0.001 0.000 0.344 10 W C -0.041 176.096 176.519 -0.636 0.000 1.285 10 W CA 1.138 57.647 57.345 -1.393 0.000 1.267 10 W CB 0.490 29.448 29.460 -0.838 0.000 1.167 10 W HN 0.871 nan 8.180 nan 0.000 0.574 11 D N 2.926 122.754 120.400 -0.954 0.000 2.559 11 D HA 0.182 4.821 4.640 -0.001 0.000 0.250 11 D C 0.654 176.227 176.300 -1.212 0.000 1.135 11 D CA -0.498 53.114 54.000 -0.646 0.000 0.955 11 D CB 0.528 41.154 40.800 -0.290 0.000 1.442 11 D HN 0.467 nan 8.370 nan 0.000 0.471 12 I N -1.465 118.685 120.570 -0.700 0.000 3.083 12 I HA -0.043 4.127 4.170 -0.001 0.000 0.273 12 I C 1.365 177.211 176.117 -0.452 0.000 1.297 12 I CA 0.964 61.915 61.300 -0.581 0.000 1.452 12 I CB -0.384 37.516 38.000 -0.166 0.000 1.078 12 I HN 0.344 nan 8.210 nan 0.000 0.484 13 S N 0.851 116.290 115.700 -0.434 0.000 2.474 13 S HA -0.005 4.465 4.470 -0.001 0.000 0.235 13 S C 1.371 175.703 174.600 -0.446 0.000 0.997 13 S CA 0.545 58.507 58.200 -0.396 0.000 0.949 13 S CB -0.908 62.024 63.200 -0.446 0.000 0.766 13 S HN 0.584 nan 8.310 nan 0.000 0.517 14 F N 1.566 121.241 119.950 -0.458 0.000 2.765 14 F HA 0.397 4.923 4.527 -0.001 0.000 0.302 14 F C 1.338 177.199 175.800 0.102 0.000 1.111 14 F CA -0.662 57.209 58.000 -0.216 0.000 1.359 14 F CB -0.032 38.640 39.000 -0.547 0.000 1.097 14 F HN -0.090 nan 8.300 nan 0.000 0.577 15 R N 0.690 121.194 120.500 0.007 0.000 2.538 15 R HA -0.007 4.332 4.340 -0.001 0.000 0.282 15 R C 1.509 177.682 176.300 -0.211 0.000 1.009 15 R CA 0.933 56.991 56.100 -0.070 0.000 1.063 15 R CB 0.456 30.385 30.300 -0.618 0.000 0.945 15 R HN 0.231 nan 8.270 nan 0.000 0.414 16 T N -0.363 114.207 114.554 0.027 0.000 3.014 16 T HA 0.072 4.422 4.350 -0.001 0.000 0.250 16 T C 0.644 175.457 174.700 0.188 0.000 1.060 16 T CA -0.055 62.152 62.100 0.178 0.000 1.040 16 T CB 0.137 69.353 68.868 0.581 0.000 0.971 16 T HN 0.671 nan 8.240 nan 0.000 0.497 17 F N -0.863 119.142 119.950 0.092 0.000 2.699 17 F HA -0.150 4.375 4.527 -0.003 0.000 0.343 17 F C -0.526 175.140 175.800 -0.223 0.000 0.633 17 F CA -0.173 57.778 58.000 -0.081 0.000 1.365 17 F CB -2.574 36.312 39.000 -0.190 0.000 1.795 17 F HN 0.315 nan 8.300 nan 0.000 0.304 18 Y N 0.721 121.136 120.300 0.193 0.000 2.595 18 Y HA 0.371 4.920 4.550 -0.002 0.000 0.336 18 Y C 1.621 177.559 175.900 0.063 0.000 0.996 18 Y CA -0.223 57.950 58.100 0.121 0.000 1.260 18 Y CB 0.771 39.299 38.460 0.114 0.000 1.108 18 Y HN 0.207 nan 8.280 nan 0.000 0.509 19 T N -0.855 113.770 114.554 0.118 0.000 2.759 19 T HA -0.266 4.084 4.350 -0.001 0.000 0.269 19 T C 1.873 176.584 174.700 0.018 0.000 1.042 19 T CA 1.619 63.744 62.100 0.043 0.000 1.140 19 T CB -0.167 68.712 68.868 0.018 0.000 0.864 19 T HN 0.544 nan 8.240 nan 0.000 0.455 20 I N 1.354 121.952 120.570 0.047 0.000 2.226 20 I HA -0.047 4.122 4.170 -0.001 0.000 0.245 20 I C 2.409 178.521 176.117 -0.008 0.000 1.100 20 I CA 0.717 62.026 61.300 0.016 0.000 1.374 20 I CB -0.620 37.400 38.000 0.033 0.000 1.057 20 I HN 0.173 nan 8.210 nan 0.000 0.413 21 V N 1.000 120.933 119.914 0.030 0.000 2.295 21 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 21 V C 2.268 178.205 176.094 -0.261 0.000 1.049 21 V CA 2.191 64.454 62.300 -0.060 0.000 1.024 21 V CB -0.959 30.914 31.823 0.083 0.000 0.648 21 V HN 0.390 nan 8.190 nan 0.000 0.447 22 D N 0.068 120.425 120.400 -0.072 0.000 2.104 22 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 22 D C 1.932 178.036 176.300 -0.326 0.000 0.994 22 D CA 1.514 55.475 54.000 -0.065 0.000 0.830 22 D CB -0.387 40.425 40.800 0.021 0.000 0.959 22 D HN 0.408 nan 8.370 nan 0.000 0.452 23 D N 0.799 121.037 120.400 -0.270 0.000 2.117 23 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 23 D C 1.979 178.142 176.300 -0.227 0.000 0.987 23 D CA 0.734 54.562 54.000 -0.287 0.000 0.829 23 D CB -0.237 40.452 40.800 -0.185 0.000 0.961 23 D HN 0.394 nan 8.370 nan 0.000 0.460 24 E N -0.239 119.857 120.200 -0.174 0.000 2.085 24 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 24 E C 2.008 178.508 176.600 -0.166 0.000 0.994 24 E CA 0.833 57.145 56.400 -0.147 0.000 0.801 24 E CB -0.229 29.430 29.700 -0.070 0.000 0.743 24 E HN 0.577 nan 8.360 nan 0.000 0.453 25 H N 0.512 119.441 119.070 -0.235 0.000 2.387 25 H HA -0.094 4.462 4.556 0.002 0.000 0.299 25 H C 2.040 177.381 175.328 0.022 0.000 1.099 25 H CA 1.048 57.047 56.048 -0.081 0.000 1.315 25 H CB 0.115 30.002 29.762 0.208 0.000 1.380 25 H HN 0.017 nan 8.280 nan 0.000 0.513 26 K N -0.008 120.308 120.400 -0.141 0.000 2.103 26 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 26 K C 2.452 179.054 176.600 0.002 0.000 1.048 26 K CA 1.747 57.921 56.287 -0.189 0.000 0.930 26 K CB -0.117 32.110 32.500 -0.456 0.000 0.716 26 K HN 0.430 nan 8.250 nan 0.000 0.444 27 T N -0.241 114.294 114.554 -0.032 0.000 2.867 27 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 27 T C 1.871 176.582 174.700 0.018 0.000 1.057 27 T CA 0.672 62.763 62.100 -0.015 0.000 1.136 27 T CB -0.208 68.633 68.868 -0.044 0.000 0.874 27 T HN 0.032 nan 8.240 nan 0.000 0.466 28 L N -0.951 120.294 121.223 0.035 0.000 2.027 28 L HA 0.093 4.433 4.340 -0.001 0.000 0.206 28 L C 2.642 179.527 176.870 0.026 0.000 1.074 28 L CA 1.464 56.304 54.840 0.000 0.000 0.745 28 L CB -0.942 41.098 42.059 -0.032 0.000 0.898 28 L HN 0.189 nan 8.230 nan 0.000 0.433 29 F N 1.097 121.047 119.950 0.001 0.000 2.091 29 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 29 F C 2.521 178.372 175.800 0.086 0.000 1.103 29 F CA 2.200 60.200 58.000 0.001 0.000 1.228 29 F CB -0.667 38.225 39.000 -0.180 0.000 0.984 29 F HN 0.234 nan 8.300 nan 0.000 0.477 30 N N 0.118 118.942 118.700 0.207 0.000 2.120 30 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 30 N C 2.096 177.628 175.510 0.037 0.000 1.024 30 N CA 1.600 54.709 53.050 0.099 0.000 0.852 30 N CB -0.701 37.808 38.487 0.036 0.000 1.003 30 N HN 0.204 nan 8.380 nan 0.000 0.424 31 G N 0.501 109.308 108.800 0.011 0.000 2.440 31 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 31 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 31 G C 1.561 176.426 174.900 -0.057 0.000 1.154 31 G CA 0.958 46.026 45.100 -0.054 0.000 0.767 31 G HN 0.388 nan 8.290 nan 0.000 0.552 32 I N -0.061 120.519 120.570 0.017 0.000 2.353 32 I HA -0.062 4.107 4.170 -0.001 0.000 0.248 32 I C 2.555 178.686 176.117 0.024 0.000 1.119 32 I CA 0.310 61.613 61.300 0.006 0.000 1.417 32 I CB -0.169 37.842 38.000 0.019 0.000 1.078 32 I HN 0.158 nan 8.210 nan 0.000 0.421 33 L N 0.972 122.276 121.223 0.136 0.000 1.989 33 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 33 L C 2.383 179.245 176.870 -0.014 0.000 1.071 33 L CA 1.937 56.846 54.840 0.115 0.000 0.749 33 L CB -0.483 41.675 42.059 0.165 0.000 0.890 33 L HN 0.123 nan 8.230 nan 0.000 0.431 34 L N -1.253 119.893 121.223 -0.128 0.000 2.013 34 L HA -0.295 4.044 4.340 -0.001 0.000 0.212 34 L C 2.589 179.352 176.870 -0.178 0.000 1.073 34 L CA 1.612 56.224 54.840 -0.379 0.000 0.753 34 L CB -0.769 40.833 42.059 -0.762 0.000 0.890 34 L HN 0.330 nan 8.230 nan 0.000 0.432 35 L N -0.240 120.948 121.223 -0.059 0.000 2.083 35 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 35 L C 2.919 179.866 176.870 0.128 0.000 1.083 35 L CA 1.585 56.475 54.840 0.084 0.000 0.752 35 L CB -0.512 41.557 42.059 0.017 0.000 0.899 35 L HN 0.433 nan 8.230 nan 0.000 0.433 36 S N -0.870 114.872 115.700 0.070 0.000 2.423 36 S HA -0.213 4.257 4.470 -0.001 0.000 0.231 36 S C 1.782 176.430 174.600 0.079 0.000 1.014 36 S CA 1.065 59.305 58.200 0.068 0.000 0.965 36 S CB -0.103 63.112 63.200 0.026 0.000 0.785 36 S HN 0.526 nan 8.310 nan 0.000 0.495 37 Q N 0.542 120.392 119.800 0.083 0.000 2.204 37 Q HA 0.456 4.795 4.340 -0.001 0.000 0.198 37 Q C 0.480 176.566 176.000 0.143 0.000 0.946 37 Q CA 0.847 56.709 55.803 0.099 0.000 0.859 37 Q CB 0.240 29.027 28.738 0.082 0.000 0.946 37 Q HN 0.655 nan 8.270 nan 0.000 0.474 38 A N 1.325 124.279 122.820 0.223 0.000 2.497 38 A HA 0.203 4.523 4.320 -0.001 0.000 0.280 38 A C -1.781 175.934 177.584 0.217 0.000 1.065 38 A CA -0.721 51.428 52.037 0.187 0.000 0.781 38 A CB 1.075 20.150 19.000 0.124 0.000 1.289 38 A HN 0.004 nan 8.150 nan 0.000 0.415 39 D N 3.107 123.599 120.400 0.154 0.000 2.435 39 D HA 0.217 4.856 4.640 -0.001 0.000 0.230 39 D C 0.179 176.544 176.300 0.108 0.000 1.215 39 D CA 0.394 54.509 54.000 0.190 0.000 0.947 39 D CB -0.076 40.866 40.800 0.238 0.000 1.048 39 D HN 0.715 nan 8.370 nan 0.000 0.512 40 N N 0.603 119.329 118.700 0.043 0.000 3.038 40 N HA 0.499 5.239 4.740 -0.001 0.000 0.307 40 N C 0.461 175.946 175.510 -0.042 0.000 1.441 40 N CA -0.906 52.120 53.050 -0.040 0.000 0.772 40 N CB 1.032 39.428 38.487 -0.152 0.000 1.651 40 N HN 0.023 nan 8.380 nan 0.000 0.593 41 A N 0.056 122.842 122.820 -0.057 0.000 1.929 41 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 41 A C 1.581 179.126 177.584 -0.064 0.000 1.176 41 A CA 1.365 53.370 52.037 -0.053 0.000 0.628 41 A CB -0.696 18.279 19.000 -0.041 0.000 0.816 41 A HN 0.768 nan 8.150 nan 0.000 0.444 42 D N -0.523 119.822 120.400 -0.092 0.000 2.104 42 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 42 D C 1.666 177.997 176.300 0.052 0.000 0.994 42 D CA 1.655 55.626 54.000 -0.047 0.000 0.830 42 D CB -0.462 40.286 40.800 -0.086 0.000 0.959 42 D HN 0.745 nan 8.370 nan 0.000 0.452 43 H N -0.316 118.716 119.070 -0.064 0.000 2.353 43 H HA -0.091 4.464 4.556 -0.001 0.000 0.300 43 H C 2.174 177.409 175.328 -0.156 0.000 1.090 43 H CA 0.291 56.286 56.048 -0.087 0.000 1.327 43 H CB 0.128 29.853 29.762 -0.062 0.000 1.383 43 H HN 0.035 nan 8.280 nan 0.000 0.508 44 L N 1.179 122.362 121.223 -0.068 0.000 2.093 44 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 44 L C 1.549 178.305 176.870 -0.190 0.000 1.085 44 L CA 1.545 56.234 54.840 -0.250 0.000 0.755 44 L CB -0.425 41.441 42.059 -0.322 0.000 0.904 44 L HN 0.192 nan 8.230 nan 0.000 0.435 45 N N -0.898 117.735 118.700 -0.112 0.000 2.120 45 N HA -0.238 4.502 4.740 -0.001 0.000 0.188 45 N C 1.686 177.143 175.510 -0.088 0.000 1.024 45 N CA 1.069 54.064 53.050 -0.092 0.000 0.852 45 N CB -0.040 38.413 38.487 -0.058 0.000 1.003 45 N HN 0.333 nan 8.380 nan 0.000 0.424 46 E N 1.281 121.442 120.200 -0.064 0.000 2.038 46 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 46 E C 1.843 178.387 176.600 -0.093 0.000 1.000 46 E CA 0.819 57.184 56.400 -0.058 0.000 0.803 46 E CB -0.324 29.358 29.700 -0.030 0.000 0.750 46 E HN 0.221 nan 8.360 nan 0.000 0.448 47 L N 0.490 121.634 121.223 -0.131 0.000 2.046 47 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 47 L C 2.369 179.129 176.870 -0.183 0.000 1.077 47 L CA 1.905 56.649 54.840 -0.159 0.000 0.747 47 L CB -0.554 41.375 42.059 -0.216 0.000 0.896 47 L HN 0.030 nan 8.230 nan 0.000 0.432 48 R N -0.024 120.353 120.500 -0.206 0.000 2.081 48 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 48 R C 2.535 178.743 176.300 -0.153 0.000 1.131 48 R CA 2.023 58.001 56.100 -0.203 0.000 0.960 48 R CB -0.577 29.607 30.300 -0.193 0.000 0.856 48 R HN 0.480 nan 8.270 nan 0.000 0.436 49 R N -0.558 119.872 120.500 -0.116 0.000 2.070 49 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 49 R C 2.158 178.404 176.300 -0.090 0.000 1.138 49 R CA 2.103 58.152 56.100 -0.085 0.000 0.936 49 R CB -0.821 29.442 30.300 -0.063 0.000 0.839 49 R HN 0.365 nan 8.270 nan 0.000 0.429 50 C N 0.209 119.455 119.300 -0.090 0.000 2.398 50 C HA -0.108 4.351 4.460 -0.001 0.000 0.276 50 C C 2.739 177.659 174.990 -0.117 0.000 1.222 50 C CA 1.471 60.443 59.018 -0.078 0.000 1.746 50 C CB -1.056 26.643 27.740 -0.068 0.000 2.039 50 C HN 0.637 nan 8.230 nan 0.000 0.470 51 T N 0.422 114.850 114.554 -0.210 0.000 2.708 51 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 51 T C 2.026 176.420 174.700 -0.510 0.000 1.037 51 T CA 1.821 63.649 62.100 -0.453 0.000 1.146 51 T CB -0.734 67.869 68.868 -0.442 0.000 0.865 51 T HN 0.691 nan 8.240 nan 0.000 0.435 52 G N 1.540 110.184 108.800 -0.260 0.000 2.446 52 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 52 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 52 G C 1.494 176.360 174.900 -0.057 0.000 1.168 52 G CA 1.171 46.199 45.100 -0.120 0.000 0.771 52 G HN 0.475 nan 8.290 nan 0.000 0.551 53 K N -0.119 120.250 120.400 -0.053 0.000 2.026 53 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 53 K C 2.276 178.892 176.600 0.026 0.000 1.048 53 K CA 1.710 57.995 56.287 -0.003 0.000 0.929 53 K CB -0.374 32.125 32.500 -0.002 0.000 0.713 53 K HN 0.436 nan 8.250 nan 0.000 0.439 54 H N -0.023 119.009 119.070 -0.062 0.000 2.321 54 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 54 H C 1.730 177.148 175.328 0.150 0.000 1.087 54 H CA 2.260 58.318 56.048 0.016 0.000 1.319 54 H CB -0.350 29.411 29.762 -0.001 0.000 1.379 54 H HN 0.157 nan 8.280 nan 0.000 0.501 55 F N -0.018 119.729 119.950 -0.339 0.000 2.126 55 F HA -0.134 4.391 4.527 -0.004 0.000 0.299 55 F C 2.556 178.258 175.800 -0.163 0.000 1.096 55 F CA 1.021 58.746 58.000 -0.459 0.000 1.255 55 F CB -1.334 37.424 39.000 -0.403 0.000 0.997 55 F HN 0.266 nan 8.300 nan 0.000 0.479 56 L N 0.423 121.719 121.223 0.122 0.000 2.056 56 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 56 L C 1.953 178.854 176.870 0.052 0.000 1.078 56 L CA 1.797 56.698 54.840 0.102 0.000 0.749 56 L CB -0.992 41.116 42.059 0.082 0.000 0.901 56 L HN 0.109 nan 8.230 nan 0.000 0.433 57 N N -0.958 117.749 118.700 0.011 0.000 2.069 57 N HA -0.248 4.492 4.740 -0.001 0.000 0.191 57 N C 1.757 177.239 175.510 -0.046 0.000 1.031 57 N CA 1.377 54.422 53.050 -0.008 0.000 0.852 57 N CB -0.141 38.354 38.487 0.013 0.000 1.018 57 N HN 0.451 nan 8.380 nan 0.000 0.423 58 E N 1.094 121.232 120.200 -0.103 0.000 2.110 58 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 58 E C 1.890 178.440 176.600 -0.083 0.000 0.988 58 E CA 1.035 57.358 56.400 -0.129 0.000 0.804 58 E CB 0.149 29.772 29.700 -0.128 0.000 0.745 58 E HN 0.389 nan 8.360 nan 0.000 0.458 59 Q N 0.046 119.877 119.800 0.052 0.000 2.084 59 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 59 Q C 2.188 178.265 176.000 0.129 0.000 0.978 59 Q CA 1.531 57.448 55.803 0.190 0.000 0.844 59 Q CB -0.056 28.857 28.738 0.291 0.000 0.898 59 Q HN 0.259 nan 8.270 nan 0.000 0.426 60 Q N 0.146 119.971 119.800 0.042 0.000 2.084 60 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 60 Q C 1.990 177.950 176.000 -0.066 0.000 0.978 60 Q CA 1.032 56.829 55.803 -0.010 0.000 0.844 60 Q CB -0.065 28.668 28.738 -0.010 0.000 0.898 60 Q HN 0.260 nan 8.270 nan 0.000 0.426 61 L N 0.055 121.211 121.223 -0.112 0.000 2.012 61 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 61 L C 2.055 178.792 176.870 -0.221 0.000 1.073 61 L CA 1.826 56.552 54.840 -0.191 0.000 0.748 61 L CB -0.345 41.539 42.059 -0.291 0.000 0.891 61 L HN 0.351 nan 8.230 nan 0.000 0.431 62 M N -1.525 117.943 119.600 -0.219 0.000 2.108 62 M HA -0.275 4.205 4.480 -0.001 0.000 0.261 62 M C 2.279 178.557 176.300 -0.037 0.000 1.066 62 M CA 1.860 57.080 55.300 -0.134 0.000 1.107 62 M CB -0.414 32.238 32.600 0.087 0.000 1.356 62 M HN 0.360 nan 8.290 nan 0.000 0.406 63 Q N -0.099 119.636 119.800 -0.108 0.000 2.124 63 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 63 Q C 2.172 178.108 176.000 -0.106 0.000 0.977 63 Q CA 1.524 57.210 55.803 -0.196 0.000 0.850 63 Q CB -0.319 28.271 28.738 -0.246 0.000 0.901 63 Q HN 0.588 nan 8.270 nan 0.000 0.429 64 A N 0.209 122.981 122.820 -0.081 0.000 2.076 64 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 64 A C 1.844 179.409 177.584 -0.032 0.000 1.160 64 A CA 1.482 53.487 52.037 -0.053 0.000 0.653 64 A CB -0.022 18.948 19.000 -0.050 0.000 0.801 64 A HN 0.180 nan 8.150 nan 0.000 0.455 65 S N -0.927 114.761 115.700 -0.020 0.000 2.663 65 S HA 0.223 4.693 4.470 -0.001 0.000 0.243 65 S C -0.117 174.509 174.600 0.044 0.000 1.009 65 S CA -0.266 57.945 58.200 0.018 0.000 0.988 65 S CB 0.100 63.319 63.200 0.030 0.000 0.896 65 S HN 0.596 nan 8.310 nan 0.000 0.502 66 Q N 0.667 120.476 119.800 0.014 0.000 2.439 66 Q HA -0.249 4.090 4.340 -0.001 0.000 0.325 66 Q C -0.480 175.572 176.000 0.086 0.000 1.372 66 Q CA 0.353 56.161 55.803 0.008 0.000 0.909 66 Q CB -1.704 27.030 28.738 -0.005 0.000 1.167 66 Q HN 0.777 nan 8.270 nan 0.000 0.418 67 Y N -0.649 119.645 120.300 -0.011 0.000 2.721 67 Y HA 0.054 4.603 4.550 -0.001 0.000 0.329 67 Y C 1.384 177.342 175.900 0.097 0.000 1.211 67 Y CA 0.558 58.691 58.100 0.056 0.000 1.512 67 Y CB 0.551 39.059 38.460 0.079 0.000 1.249 67 Y HN 0.360 nan 8.280 nan 0.000 0.549 68 A N 4.293 126.924 122.820 -0.315 0.000 2.019 68 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 68 A C 1.915 179.222 177.584 -0.462 0.000 1.164 68 A CA 1.449 53.299 52.037 -0.311 0.000 0.644 68 A CB -0.863 18.017 19.000 -0.201 0.000 0.805 68 A HN 1.022 nan 8.150 nan 0.000 0.449 69 G N -2.656 105.520 108.800 -1.040 0.000 3.434 69 G HA2 0.205 4.165 3.960 -0.001 0.000 0.258 69 G HA3 0.205 4.165 3.960 -0.001 0.000 0.258 69 G C 0.860 175.743 174.900 -0.029 0.000 1.128 69 G CA 0.371 45.167 45.100 -0.507 0.000 0.792 69 G HN 0.516 nan 8.290 nan 0.000 0.539 70 Y N 1.780 122.050 120.300 -0.050 0.000 2.097 70 Y HA -0.147 4.403 4.550 0.001 0.000 0.282 70 Y C 2.740 178.712 175.900 0.119 0.000 1.152 70 Y CA 2.175 60.386 58.100 0.184 0.000 1.136 70 Y CB -0.051 38.488 38.460 0.132 0.000 0.975 70 Y HN 0.249 nan 8.280 nan 0.000 0.498 71 A N 0.226 123.058 122.820 0.021 0.000 1.908 71 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 71 A C 1.912 179.443 177.584 -0.088 0.000 1.181 71 A CA 2.075 54.075 52.037 -0.062 0.000 0.627 71 A CB -0.736 18.304 19.000 0.068 0.000 0.818 71 A HN 0.644 nan 8.150 nan 0.000 0.445 72 E N -1.385 118.795 120.200 -0.034 0.000 2.106 72 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 72 E C 1.833 178.412 176.600 -0.034 0.000 0.984 72 E CA 1.306 57.692 56.400 -0.024 0.000 0.806 72 E CB -0.389 29.304 29.700 -0.012 0.000 0.750 72 E HN 0.889 nan 8.360 nan 0.000 0.458 73 H N 0.488 119.476 119.070 -0.137 0.000 2.326 73 H HA -0.013 4.544 4.556 0.003 0.000 0.301 73 H C 2.042 177.106 175.328 -0.440 0.000 1.081 73 H CA 1.565 57.486 56.048 -0.213 0.000 1.334 73 H CB 0.261 29.965 29.762 -0.097 0.000 1.385 73 H HN -0.055 nan 8.280 nan 0.000 0.504 74 K N 0.491 120.693 120.400 -0.330 0.000 2.063 74 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 74 K C 2.216 178.737 176.600 -0.132 0.000 1.048 74 K CA 1.731 57.812 56.287 -0.343 0.000 0.928 74 K CB 0.022 32.218 32.500 -0.507 0.000 0.713 74 K HN 0.025 nan 8.250 nan 0.000 0.442 75 K N 0.891 121.237 120.400 -0.089 0.000 2.097 75 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 75 K C 1.680 178.318 176.600 0.063 0.000 1.049 75 K CA 1.589 57.878 56.287 0.003 0.000 0.933 75 K CB -0.511 31.992 32.500 0.005 0.000 0.717 75 K HN 0.228 nan 8.250 nan 0.000 0.442 76 A N 0.317 123.175 122.820 0.063 0.000 1.883 76 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 76 A C 2.056 179.801 177.584 0.269 0.000 1.186 76 A CA 1.966 54.125 52.037 0.204 0.000 0.624 76 A CB -1.071 18.040 19.000 0.184 0.000 0.822 76 A HN 0.637 nan 8.150 nan 0.000 0.444 77 H N -0.686 118.351 119.070 -0.056 0.000 2.290 77 H HA -0.143 4.411 4.556 -0.003 0.000 0.298 77 H C 1.728 177.056 175.328 -0.001 0.000 1.087 77 H CA 0.984 56.764 56.048 -0.448 0.000 1.291 77 H CB -0.036 29.287 29.762 -0.731 0.000 1.369 77 H HN 0.419 nan 8.280 nan 0.000 0.492 78 D N 0.364 120.882 120.400 0.196 0.000 2.182 78 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 78 D C 1.656 178.068 176.300 0.186 0.000 0.986 78 D CA 1.022 55.132 54.000 0.184 0.000 0.847 78 D CB -0.354 40.516 40.800 0.117 0.000 0.942 78 D HN 0.397 nan 8.370 nan 0.000 0.467 79 D N -0.498 120.020 120.400 0.195 0.000 2.117 79 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 79 D C 1.800 178.217 176.300 0.195 0.000 0.982 79 D CA 0.383 54.507 54.000 0.206 0.000 0.828 79 D CB -0.420 40.519 40.800 0.232 0.000 0.967 79 D HN 0.172 nan 8.370 nan 0.000 0.464 80 F N 1.418 121.342 119.950 -0.043 0.000 2.146 80 F HA -0.141 4.384 4.527 -0.003 0.000 0.298 80 F C 2.098 177.844 175.800 -0.090 0.000 1.096 80 F CA 0.696 58.512 58.000 -0.307 0.000 1.275 80 F CB -0.124 38.294 39.000 -0.970 0.000 1.008 80 F HN -0.159 nan 8.300 nan 0.000 0.480 81 I N 0.135 120.741 120.570 0.061 0.000 2.118 81 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 81 I C 2.477 178.532 176.117 -0.103 0.000 1.070 81 I CA 2.007 63.290 61.300 -0.029 0.000 1.327 81 I CB -1.700 36.381 38.000 0.135 0.000 1.034 81 I HN 0.239 nan 8.210 nan 0.000 0.405 82 H N 1.789 120.817 119.070 -0.070 0.000 2.319 82 H HA -0.194 4.361 4.556 -0.002 0.000 0.297 82 H C 2.078 177.338 175.328 -0.113 0.000 1.097 82 H CA 1.948 57.957 56.048 -0.065 0.000 1.285 82 H CB 0.107 29.857 29.762 -0.021 0.000 1.368 82 H HN 0.004 nan 8.280 nan 0.000 0.495 83 K N 0.342 120.564 120.400 -0.297 0.000 2.063 83 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 83 K C 2.554 178.989 176.600 -0.276 0.000 1.048 83 K CA 1.171 57.264 56.287 -0.323 0.000 0.928 83 K CB -0.692 31.643 32.500 -0.276 0.000 0.713 83 K HN 0.388 nan 8.250 nan 0.000 0.442 84 L N 0.864 121.841 121.223 -0.409 0.000 2.093 84 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 84 L C 1.500 178.252 176.870 -0.197 0.000 1.085 84 L CA 1.036 55.674 54.840 -0.336 0.000 0.755 84 L CB -0.376 41.374 42.059 -0.515 0.000 0.904 84 L HN 0.092 nan 8.230 nan 0.000 0.435 85 D N -0.539 119.731 120.400 -0.218 0.000 2.312 85 D HA -0.086 4.553 4.640 -0.001 0.000 0.211 85 D C 1.457 177.666 176.300 -0.152 0.000 0.964 85 D CA 1.315 55.223 54.000 -0.154 0.000 0.877 85 D CB 0.090 40.825 40.800 -0.108 0.000 0.924 85 D HN 0.366 nan 8.370 nan 0.000 0.515 86 T N -3.236 111.189 114.554 -0.214 0.000 3.355 86 T HA 0.026 4.375 4.350 -0.001 0.000 0.276 86 T C 0.281 174.940 174.700 -0.068 0.000 1.003 86 T CA -0.791 61.205 62.100 -0.173 0.000 0.943 86 T CB -0.637 68.044 68.868 -0.311 0.000 1.158 86 T HN 0.140 nan 8.240 nan 0.000 0.513 87 W N 3.729 124.902 121.300 -0.211 0.000 2.484 87 W HA -0.011 4.649 4.660 0.001 0.000 0.337 87 W C -0.287 176.153 176.519 -0.132 0.000 1.214 87 W CA 0.512 57.752 57.345 -0.176 0.000 1.296 87 W CB 0.671 30.044 29.460 -0.146 0.000 1.174 87 W HN 0.578 nan 8.180 nan 0.000 0.564 88 D N 2.224 122.190 120.400 -0.723 0.000 2.441 88 D HA 0.147 4.786 4.640 -0.001 0.000 0.210 88 D C 1.463 177.250 176.300 -0.855 0.000 1.102 88 D CA 0.520 54.134 54.000 -0.643 0.000 0.840 88 D CB 0.092 40.616 40.800 -0.459 0.000 0.990 88 D HN 0.646 nan 8.370 nan 0.000 0.505 89 G N 0.694 108.491 108.800 -1.672 0.000 2.157 89 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.239 89 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.239 89 G C -0.255 174.196 174.900 -0.748 0.000 0.982 89 G CA 0.041 44.499 45.100 -1.071 0.000 0.650 89 G HN 0.449 nan 8.290 nan 0.000 0.527 90 D N 0.968 120.802 120.400 -0.943 0.000 2.455 90 D HA 0.436 5.075 4.640 -0.001 0.000 0.234 90 D C 1.632 177.885 176.300 -0.078 0.000 1.224 90 D CA 0.078 53.858 54.000 -0.366 0.000 0.999 90 D CB 0.737 41.384 40.800 -0.255 0.000 1.072 90 D HN 0.060 nan 8.370 nan 0.000 0.514 91 V N 2.980 122.944 119.914 0.084 0.000 2.548 91 V HA -0.170 3.949 4.120 -0.001 0.000 0.249 91 V C 2.351 178.530 176.094 0.140 0.000 1.055 91 V CA 1.574 64.023 62.300 0.249 0.000 1.065 91 V CB -0.353 31.577 31.823 0.179 0.000 0.681 91 V HN 0.525 nan 8.190 nan 0.000 0.462 92 T N -0.833 113.780 114.554 0.099 0.000 2.777 92 T HA -0.210 4.140 4.350 -0.001 0.000 0.266 92 T C 1.713 176.477 174.700 0.106 0.000 1.040 92 T CA 1.931 64.073 62.100 0.070 0.000 1.141 92 T CB -0.337 68.567 68.868 0.061 0.000 0.868 92 T HN 0.591 nan 8.240 nan 0.000 0.444 93 Y N 2.182 122.537 120.300 0.093 0.000 2.097 93 Y HA -0.156 4.394 4.550 -0.002 0.000 0.282 93 Y C 2.550 178.609 175.900 0.265 0.000 1.152 93 Y CA 1.375 59.573 58.100 0.163 0.000 1.136 93 Y CB -0.699 37.844 38.460 0.138 0.000 0.975 93 Y HN 0.176 nan 8.280 nan 0.000 0.498 94 A N 0.509 123.528 122.820 0.332 0.000 1.908 94 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 94 A C 2.222 179.868 177.584 0.103 0.000 1.181 94 A CA 2.019 54.286 52.037 0.383 0.000 0.627 94 A CB -0.615 18.695 19.000 0.517 0.000 0.818 94 A HN 0.553 nan 8.150 nan 0.000 0.445 95 K N -0.649 119.711 120.400 -0.067 0.000 2.057 95 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 95 K C 1.846 178.451 176.600 0.008 0.000 1.049 95 K CA 1.746 57.872 56.287 -0.268 0.000 0.931 95 K CB -0.287 31.970 32.500 -0.405 0.000 0.714 95 K HN 0.493 nan 8.250 nan 0.000 0.440 96 N N -0.079 118.612 118.700 -0.015 0.000 2.135 96 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 96 N C 1.286 176.752 175.510 -0.074 0.000 1.027 96 N CA 0.917 53.959 53.050 -0.014 0.000 0.849 96 N CB -0.190 38.268 38.487 -0.049 0.000 1.002 96 N HN 0.261 nan 8.380 nan 0.000 0.425 97 W N 1.185 122.280 121.300 -0.342 0.000 2.317 97 W HA -0.178 4.480 4.660 -0.003 0.000 0.318 97 W C 2.024 178.362 176.519 -0.301 0.000 1.227 97 W CA 1.206 58.314 57.345 -0.393 0.000 1.269 97 W CB -0.645 28.471 29.460 -0.572 0.000 1.155 97 W HN 0.108 nan 8.180 nan 0.000 0.484 98 L N 0.218 121.442 121.223 0.001 0.000 2.017 98 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 98 L C 2.331 179.048 176.870 -0.255 0.000 1.073 98 L CA 2.198 56.948 54.840 -0.150 0.000 0.745 98 L CB -1.404 40.542 42.059 -0.189 0.000 0.894 98 L HN -0.023 nan 8.230 nan 0.000 0.432 99 V N 0.174 120.020 119.914 -0.113 0.000 2.282 99 V HA -0.357 3.763 4.120 -0.001 0.000 0.249 99 V C 2.424 178.451 176.094 -0.112 0.000 1.057 99 V CA 2.251 64.591 62.300 0.067 0.000 1.032 99 V CB -0.951 31.021 31.823 0.248 0.000 0.645 99 V HN 0.626 nan 8.190 nan 0.000 0.447 100 N N -0.820 117.784 118.700 -0.161 0.000 2.188 100 N HA -0.190 4.550 4.740 -0.001 0.000 0.184 100 N C 1.848 177.105 175.510 -0.421 0.000 1.018 100 N CA 1.494 54.422 53.050 -0.203 0.000 0.858 100 N CB -0.218 38.185 38.487 -0.140 0.000 0.989 100 N HN 0.659 nan 8.380 nan 0.000 0.426 101 H N -0.056 118.578 119.070 -0.727 0.000 2.321 101 H HA 0.024 4.579 4.556 -0.002 0.000 0.300 101 H C 1.837 176.867 175.328 -0.495 0.000 1.087 101 H CA 2.002 57.570 56.048 -0.800 0.000 1.319 101 H CB -0.174 28.801 29.762 -1.311 0.000 1.379 101 H HN 0.239 nan 8.280 nan 0.000 0.501 102 I N 0.199 120.526 120.570 -0.406 0.000 2.163 102 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 102 I C 2.221 177.861 176.117 -0.794 0.000 1.081 102 I CA 1.513 62.574 61.300 -0.397 0.000 1.353 102 I CB -0.255 37.623 38.000 -0.204 0.000 1.054 102 I HN 0.210 nan 8.210 nan 0.000 0.407 103 K N -0.087 119.700 120.400 -1.022 0.000 2.365 103 K HA -0.097 4.223 4.320 -0.001 0.000 0.199 103 K C 1.877 177.924 176.600 -0.922 0.000 1.045 103 K CA 1.716 57.046 56.287 -1.595 0.000 0.962 103 K CB -0.029 31.291 32.500 -1.966 0.000 0.759 103 K HN 0.567 nan 8.250 nan 0.000 0.469 104 T N -2.256 111.952 114.554 -0.578 0.000 3.138 104 T HA 0.115 4.465 4.350 -0.001 0.000 0.245 104 T C 1.760 176.279 174.700 -0.303 0.000 0.982 104 T CA -0.259 61.672 62.100 -0.280 0.000 1.134 104 T CB 0.077 68.877 68.868 -0.113 0.000 1.032 104 T HN -0.156 nan 8.240 nan 0.000 0.442 105 I N 2.257 122.529 120.570 -0.497 0.000 2.339 105 I HA 0.095 4.264 4.170 -0.001 0.000 0.245 105 I C 1.998 177.825 176.117 -0.483 0.000 1.096 105 I CA 1.135 62.086 61.300 -0.582 0.000 1.408 105 I CB -1.097 36.305 38.000 -0.996 0.000 1.092 105 I HN 0.207 nan 8.210 nan 0.000 0.423 106 D N 1.015 121.111 120.400 -0.506 0.000 2.117 106 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 106 D C 2.290 178.261 176.300 -0.548 0.000 0.982 106 D CA 1.154 54.881 54.000 -0.456 0.000 0.828 106 D CB -0.411 40.392 40.800 0.005 0.000 0.967 106 D HN 0.265 nan 8.370 nan 0.000 0.464 107 F N 0.923 120.632 119.950 -0.401 0.000 2.250 107 F HA -0.169 4.356 4.527 -0.002 0.000 0.301 107 F C 2.390 178.090 175.800 -0.167 0.000 1.077 107 F CA 0.434 58.293 58.000 -0.234 0.000 1.348 107 F CB 0.088 38.992 39.000 -0.159 0.000 1.040 107 F HN -0.069 nan 8.300 nan 0.000 0.509 108 K N 0.505 120.911 120.400 0.011 0.000 2.147 108 K HA -0.218 4.101 4.320 -0.001 0.000 0.205 108 K C 1.752 178.458 176.600 0.177 0.000 1.049 108 K CA 1.607 57.952 56.287 0.097 0.000 0.936 108 K CB -0.232 32.343 32.500 0.124 0.000 0.722 108 K HN 0.439 nan 8.250 nan 0.000 0.446 109 Y N 0.010 120.400 120.300 0.150 0.000 2.546 109 Y HA 0.194 4.747 4.550 0.005 0.000 0.287 109 Y C -0.068 175.866 175.900 0.056 0.000 1.158 109 Y CA -0.445 57.603 58.100 -0.086 0.000 1.307 109 Y CB -0.801 37.299 38.460 -0.600 0.000 1.036 109 Y HN -0.232 nan 8.280 nan 0.000 0.532 110 R N 1.365 122.079 120.500 0.356 0.000 2.502 110 R HA 0.213 4.552 4.340 -0.001 0.000 0.292 110 R C 1.314 177.807 176.300 0.322 0.000 0.998 110 R CA 1.079 57.458 56.100 0.466 0.000 1.056 110 R CB -0.214 30.236 30.300 0.250 0.000 0.939 110 R HN 0.737 nan 8.270 nan 0.000 0.411 111 G N 2.530 111.543 108.800 0.356 0.000 2.176 111 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.253 111 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.253 111 G C 0.713 175.733 174.900 0.200 0.000 0.979 111 G CA 0.531 45.751 45.100 0.200 0.000 0.641 111 G HN 0.612 nan 8.290 nan 0.000 0.530 112 K N -0.378 120.163 120.400 0.234 0.000 2.380 112 K HA 0.476 4.796 4.320 -0.001 0.000 0.198 112 K C 1.194 177.878 176.600 0.139 0.000 1.070 112 K CA 0.693 57.104 56.287 0.207 0.000 1.040 112 K CB 0.647 33.344 32.500 0.328 0.000 0.903 112 K HN 0.728 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.612 120.570 0.070 0.000 2.984 113 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 113 I CA 0.000 61.258 61.300 -0.069 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