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 1hmd_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI IDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQSSQYAGY 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 0.000 174.434 174.900 -0.776 0.000 0.946 1 G CA 0.000 44.740 45.100 -0.601 0.000 0.502 2 F N 2.175 122.087 119.950 -0.063 0.000 2.458 2 F HA 0.679 5.206 4.527 0.000 0.000 0.330 2 F C -1.521 174.273 175.800 -0.011 0.000 1.082 2 F CA -2.370 55.593 58.000 -0.062 0.000 0.995 2 F CB 1.568 40.502 39.000 -0.111 0.000 1.170 2 F HN 0.216 nan 8.300 nan 0.000 0.478 3 P HA 0.125 nan 4.420 nan 0.000 0.269 3 P C -0.663 176.757 177.300 0.201 0.000 1.215 3 P CA -0.110 63.069 63.100 0.131 0.000 0.780 3 P CB 0.590 32.344 31.700 0.090 0.000 0.898 4 I N 3.387 124.071 120.570 0.189 0.000 2.315 4 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 4 I C -1.814 174.450 176.117 0.245 0.000 1.006 4 I CA -2.977 58.484 61.300 0.269 0.000 1.265 4 I CB 0.120 38.272 38.000 0.253 0.000 1.387 4 I HN 0.238 nan 8.210 nan 0.000 0.475 5 P HA 0.192 nan 4.420 nan 0.000 0.268 5 P C -0.876 176.539 177.300 0.191 0.000 1.205 5 P CA -0.013 63.175 63.100 0.147 0.000 0.771 5 P CB 0.999 32.724 31.700 0.041 0.000 0.858 6 D N 1.780 122.258 120.400 0.130 0.000 2.686 6 D HA 0.323 4.962 4.640 -0.001 0.000 0.249 6 D C -2.068 174.284 176.300 0.086 0.000 1.260 6 D CA -1.472 52.608 54.000 0.134 0.000 0.910 6 D CB 0.569 41.439 40.800 0.118 0.000 1.323 6 D HN 0.231 nan 8.370 nan 0.000 0.561 7 P HA 0.078 nan 4.420 nan 0.000 0.272 7 P C -0.833 176.562 177.300 0.158 0.000 1.223 7 P CA -0.270 62.903 63.100 0.122 0.000 0.784 7 P CB 0.377 32.132 31.700 0.090 0.000 0.923 8 Y N 1.086 121.446 120.300 0.099 0.000 2.576 8 Y HA 0.244 4.793 4.550 -0.002 0.000 0.348 8 Y C -0.235 175.792 175.900 0.212 0.000 1.212 8 Y CA 0.285 58.484 58.100 0.165 0.000 1.683 8 Y CB -0.363 38.183 38.460 0.143 0.000 1.484 8 Y HN 0.334 nan 8.280 nan 0.000 0.477 9 C N 4.557 123.793 119.300 -0.105 0.000 2.888 9 C HA 0.191 4.650 4.460 -0.001 0.000 0.308 9 C C -0.723 173.843 174.990 -0.707 0.000 1.213 9 C CA -1.472 57.423 59.018 -0.205 0.000 1.461 9 C CB 0.505 28.208 27.740 -0.062 0.000 1.934 9 C HN 0.951 nan 8.230 nan 0.000 0.474 10 W N 3.406 123.990 121.300 -1.194 0.000 2.209 10 W HA 0.405 5.066 4.660 0.001 0.000 0.344 10 W C -0.041 176.090 176.519 -0.645 0.000 1.285 10 W CA 1.087 57.527 57.345 -1.507 0.000 1.267 10 W CB 0.500 29.402 29.460 -0.931 0.000 1.167 10 W HN 0.818 nan 8.180 nan 0.000 0.574 11 D N 2.844 122.595 120.400 -1.082 0.000 2.579 11 D HA 0.159 4.798 4.640 -0.001 0.000 0.257 11 D C 0.607 176.132 176.300 -1.293 0.000 1.176 11 D CA -0.457 53.105 54.000 -0.729 0.000 0.914 11 D CB 0.410 41.019 40.800 -0.318 0.000 1.431 11 D HN 0.475 nan 8.370 nan 0.000 0.454 12 I N -1.424 118.704 120.570 -0.738 0.000 3.083 12 I HA -0.043 4.126 4.170 -0.001 0.000 0.273 12 I C 1.416 177.280 176.117 -0.422 0.000 1.297 12 I CA 1.085 62.047 61.300 -0.564 0.000 1.452 12 I CB -0.342 37.566 38.000 -0.154 0.000 1.078 12 I HN 0.345 nan 8.210 nan 0.000 0.484 13 S N 0.897 116.343 115.700 -0.424 0.000 2.481 13 S HA -0.007 4.462 4.470 -0.001 0.000 0.231 13 S C 1.428 175.754 174.600 -0.456 0.000 0.996 13 S CA 0.548 58.515 58.200 -0.389 0.000 0.942 13 S CB -0.858 62.082 63.200 -0.434 0.000 0.768 13 S HN 0.592 nan 8.310 nan 0.000 0.520 14 F N 1.460 121.158 119.950 -0.420 0.000 2.776 14 F HA 0.409 4.935 4.527 -0.002 0.000 0.300 14 F C 1.388 177.276 175.800 0.145 0.000 1.116 14 F CA -0.607 57.277 58.000 -0.193 0.000 1.375 14 F CB -0.018 38.695 39.000 -0.479 0.000 1.109 14 F HN -0.087 nan 8.300 nan 0.000 0.585 15 R N 0.695 121.224 120.500 0.048 0.000 2.537 15 R HA -0.024 4.315 4.340 -0.001 0.000 0.281 15 R C 1.432 177.580 176.300 -0.253 0.000 0.988 15 R CA 1.020 57.084 56.100 -0.060 0.000 1.077 15 R CB 0.348 30.310 30.300 -0.563 0.000 0.932 15 R HN 0.217 nan 8.270 nan 0.000 0.409 16 T N -0.516 114.008 114.554 -0.050 0.000 3.001 16 T HA 0.101 4.450 4.350 -0.001 0.000 0.251 16 T C 0.558 175.321 174.700 0.105 0.000 1.040 16 T CA -0.176 61.984 62.100 0.099 0.000 0.985 16 T CB 0.166 69.355 68.868 0.535 0.000 1.011 16 T HN 0.653 nan 8.240 nan 0.000 0.509 17 F N -0.809 119.204 119.950 0.105 0.000 2.699 17 F HA -0.148 4.378 4.527 -0.003 0.000 0.343 17 F C -0.545 175.116 175.800 -0.231 0.000 0.633 17 F CA -0.235 57.716 58.000 -0.081 0.000 1.365 17 F CB -2.686 36.203 39.000 -0.185 0.000 1.795 17 F HN 0.326 nan 8.300 nan 0.000 0.304 18 Y N 0.692 121.094 120.300 0.170 0.000 2.593 18 Y HA 0.381 4.929 4.550 -0.003 0.000 0.331 18 Y C 1.639 177.573 175.900 0.057 0.000 0.986 18 Y CA -0.311 57.856 58.100 0.113 0.000 1.262 18 Y CB 0.710 39.240 38.460 0.117 0.000 1.098 18 Y HN 0.216 nan 8.280 nan 0.000 0.506 19 T N -0.995 113.629 114.554 0.116 0.000 2.737 19 T HA -0.295 4.054 4.350 -0.001 0.000 0.269 19 T C 1.881 176.590 174.700 0.014 0.000 1.040 19 T CA 1.759 63.884 62.100 0.042 0.000 1.142 19 T CB -0.228 68.650 68.868 0.017 0.000 0.861 19 T HN 0.572 nan 8.240 nan 0.000 0.456 20 I N 1.080 121.679 120.570 0.049 0.000 2.179 20 I HA -0.080 4.089 4.170 -0.001 0.000 0.242 20 I C 2.092 178.209 176.117 -0.001 0.000 1.088 20 I CA 1.151 62.464 61.300 0.022 0.000 1.357 20 I CB -0.419 37.608 38.000 0.045 0.000 1.051 20 I HN 0.190 nan 8.210 nan 0.000 0.409 21 I N 0.773 121.366 120.570 0.039 0.000 2.179 21 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 21 I C 2.184 178.143 176.117 -0.263 0.000 1.088 21 I CA 1.485 62.755 61.300 -0.051 0.000 1.357 21 I CB -1.711 36.350 38.000 0.102 0.000 1.051 21 I HN 0.277 nan 8.210 nan 0.000 0.409 22 D N 1.094 121.448 120.400 -0.076 0.000 2.104 22 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 22 D C 1.776 177.859 176.300 -0.360 0.000 0.994 22 D CA 1.339 55.281 54.000 -0.098 0.000 0.830 22 D CB -0.308 40.482 40.800 -0.017 0.000 0.959 22 D HN 0.297 nan 8.370 nan 0.000 0.452 23 D N 0.639 120.868 120.400 -0.286 0.000 2.117 23 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 23 D C 1.964 178.131 176.300 -0.222 0.000 0.987 23 D CA 0.723 54.552 54.000 -0.286 0.000 0.829 23 D CB -0.214 40.477 40.800 -0.181 0.000 0.961 23 D HN 0.394 nan 8.370 nan 0.000 0.460 24 E N -0.405 119.687 120.200 -0.180 0.000 2.106 24 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 24 E C 1.959 178.458 176.600 -0.167 0.000 0.984 24 E CA 0.622 56.934 56.400 -0.147 0.000 0.806 24 E CB -0.143 29.522 29.700 -0.060 0.000 0.750 24 E HN 0.560 nan 8.360 nan 0.000 0.458 25 H N 0.697 119.621 119.070 -0.244 0.000 2.352 25 H HA -0.093 4.464 4.556 0.001 0.000 0.299 25 H C 2.016 177.374 175.328 0.049 0.000 1.097 25 H CA 1.056 57.053 56.048 -0.085 0.000 1.311 25 H CB 0.128 29.989 29.762 0.165 0.000 1.377 25 H HN -0.002 nan 8.280 nan 0.000 0.504 26 K N -0.044 120.306 120.400 -0.082 0.000 2.113 26 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 26 K C 2.429 179.048 176.600 0.032 0.000 1.047 26 K CA 1.847 58.058 56.287 -0.126 0.000 0.928 26 K CB -0.167 32.098 32.500 -0.391 0.000 0.716 26 K HN 0.449 nan 8.250 nan 0.000 0.446 27 T N -0.479 114.071 114.554 -0.006 0.000 2.904 27 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 27 T C 1.859 176.579 174.700 0.034 0.000 1.059 27 T CA 0.638 62.740 62.100 0.003 0.000 1.137 27 T CB -0.207 68.645 68.868 -0.028 0.000 0.879 27 T HN 0.064 nan 8.240 nan 0.000 0.467 28 L N -1.134 120.121 121.223 0.055 0.000 2.072 28 L HA 0.133 4.472 4.340 -0.001 0.000 0.205 28 L C 2.589 179.483 176.870 0.040 0.000 1.079 28 L CA 1.207 56.057 54.840 0.015 0.000 0.752 28 L CB -0.831 41.220 42.059 -0.013 0.000 0.906 28 L HN 0.164 nan 8.230 nan 0.000 0.436 29 F N 1.154 121.115 119.950 0.018 0.000 2.095 29 F HA -0.274 4.251 4.527 -0.003 0.000 0.298 29 F C 2.522 178.381 175.800 0.099 0.000 1.104 29 F CA 2.214 60.230 58.000 0.027 0.000 1.232 29 F CB -0.646 38.264 39.000 -0.150 0.000 0.987 29 F HN 0.210 nan 8.300 nan 0.000 0.475 30 N N 0.054 118.885 118.700 0.219 0.000 2.120 30 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 30 N C 2.116 177.654 175.510 0.047 0.000 1.024 30 N CA 1.572 54.687 53.050 0.109 0.000 0.852 30 N CB -0.674 37.841 38.487 0.046 0.000 1.003 30 N HN 0.205 nan 8.380 nan 0.000 0.424 31 G N 0.679 109.491 108.800 0.021 0.000 2.446 31 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 31 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 31 G C 1.545 176.417 174.900 -0.047 0.000 1.168 31 G CA 1.081 46.155 45.100 -0.043 0.000 0.771 31 G HN 0.389 nan 8.290 nan 0.000 0.551 32 I N 0.091 120.674 120.570 0.021 0.000 2.315 32 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 32 I C 2.589 178.718 176.117 0.021 0.000 1.117 32 I CA 0.480 61.781 61.300 0.001 0.000 1.404 32 I CB -0.197 37.798 38.000 -0.009 0.000 1.071 32 I HN 0.175 nan 8.210 nan 0.000 0.419 33 L N 0.826 122.129 121.223 0.133 0.000 2.012 33 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 33 L C 2.389 179.252 176.870 -0.011 0.000 1.073 33 L CA 1.868 56.776 54.840 0.113 0.000 0.748 33 L CB -0.361 41.798 42.059 0.167 0.000 0.891 33 L HN 0.124 nan 8.230 nan 0.000 0.431 34 L N -1.180 119.968 121.223 -0.125 0.000 2.012 34 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 34 L C 2.566 179.341 176.870 -0.158 0.000 1.073 34 L CA 1.458 56.076 54.840 -0.371 0.000 0.748 34 L CB -0.765 40.824 42.059 -0.783 0.000 0.891 34 L HN 0.319 nan 8.230 nan 0.000 0.431 35 L N -0.178 121.021 121.223 -0.039 0.000 2.083 35 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 35 L C 2.861 179.815 176.870 0.140 0.000 1.083 35 L CA 1.585 56.488 54.840 0.105 0.000 0.752 35 L CB -0.485 41.598 42.059 0.040 0.000 0.899 35 L HN 0.430 nan 8.230 nan 0.000 0.433 36 S N -1.129 114.616 115.700 0.076 0.000 2.481 36 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 36 S C 1.690 176.336 174.600 0.078 0.000 0.996 36 S CA 0.834 59.075 58.200 0.069 0.000 0.942 36 S CB 0.021 63.236 63.200 0.025 0.000 0.768 36 S HN 0.533 nan 8.310 nan 0.000 0.520 37 Q N 0.230 120.082 119.800 0.086 0.000 2.390 37 Q HA 0.511 4.850 4.340 -0.001 0.000 0.216 37 Q C 0.339 176.423 176.000 0.140 0.000 0.916 37 Q CA 0.675 56.537 55.803 0.098 0.000 0.911 37 Q CB 0.567 29.354 28.738 0.082 0.000 1.035 37 Q HN 0.606 nan 8.270 nan 0.000 0.541 38 A N 1.231 124.184 122.820 0.222 0.000 2.497 38 A HA 0.212 4.531 4.320 -0.001 0.000 0.280 38 A C -1.735 175.995 177.584 0.243 0.000 1.065 38 A CA -0.666 51.493 52.037 0.205 0.000 0.781 38 A CB 1.066 20.162 19.000 0.161 0.000 1.289 38 A HN -0.003 nan 8.150 nan 0.000 0.415 39 D N 3.138 123.636 120.400 0.164 0.000 2.517 39 D HA 0.169 4.808 4.640 -0.001 0.000 0.220 39 D C 0.026 176.397 176.300 0.117 0.000 1.158 39 D CA 0.321 54.440 54.000 0.199 0.000 0.992 39 D CB -0.124 40.810 40.800 0.224 0.000 1.058 39 D HN 0.728 nan 8.370 nan 0.000 0.516 40 N N -0.053 118.679 118.700 0.053 0.000 2.761 40 N HA 0.478 5.217 4.740 -0.001 0.000 0.283 40 N C 0.614 176.104 175.510 -0.033 0.000 1.377 40 N CA -0.876 52.154 53.050 -0.032 0.000 0.791 40 N CB 1.101 39.502 38.487 -0.145 0.000 1.540 40 N HN -0.034 nan 8.380 nan 0.000 0.539 41 A N 0.207 122.997 122.820 -0.050 0.000 1.898 41 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 41 A C 1.547 179.096 177.584 -0.059 0.000 1.181 41 A CA 1.568 53.577 52.037 -0.048 0.000 0.620 41 A CB -0.721 18.255 19.000 -0.039 0.000 0.819 41 A HN 0.763 nan 8.150 nan 0.000 0.442 42 D N -0.638 119.709 120.400 -0.088 0.000 2.104 42 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 42 D C 1.702 178.031 176.300 0.047 0.000 0.994 42 D CA 1.611 55.582 54.000 -0.048 0.000 0.830 42 D CB -0.528 40.224 40.800 -0.080 0.000 0.959 42 D HN 0.753 nan 8.370 nan 0.000 0.452 43 H N -0.431 118.607 119.070 -0.053 0.000 2.357 43 H HA -0.067 4.488 4.556 -0.002 0.000 0.301 43 H C 2.121 177.368 175.328 -0.136 0.000 1.082 43 H CA 0.308 56.312 56.048 -0.072 0.000 1.342 43 H CB 0.129 29.864 29.762 -0.046 0.000 1.389 43 H HN 0.024 nan 8.280 nan 0.000 0.511 44 L N 1.224 122.417 121.223 -0.049 0.000 2.141 44 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 44 L C 1.472 178.232 176.870 -0.183 0.000 1.094 44 L CA 1.521 56.225 54.840 -0.227 0.000 0.763 44 L CB -0.425 41.461 42.059 -0.288 0.000 0.908 44 L HN 0.194 nan 8.230 nan 0.000 0.437 45 N N -0.911 117.726 118.700 -0.106 0.000 2.142 45 N HA -0.221 4.519 4.740 -0.001 0.000 0.186 45 N C 1.664 177.122 175.510 -0.087 0.000 1.023 45 N CA 0.991 53.987 53.050 -0.091 0.000 0.852 45 N CB -0.018 38.434 38.487 -0.058 0.000 0.998 45 N HN 0.325 nan 8.380 nan 0.000 0.424 46 E N 1.287 121.450 120.200 -0.061 0.000 2.038 46 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 46 E C 1.837 178.383 176.600 -0.090 0.000 1.000 46 E CA 0.784 57.152 56.400 -0.054 0.000 0.803 46 E CB -0.303 29.383 29.700 -0.022 0.000 0.750 46 E HN 0.204 nan 8.360 nan 0.000 0.448 47 L N 0.556 121.703 121.223 -0.127 0.000 2.017 47 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 47 L C 2.371 179.128 176.870 -0.189 0.000 1.073 47 L CA 1.957 56.701 54.840 -0.160 0.000 0.745 47 L CB -0.655 41.270 42.059 -0.222 0.000 0.894 47 L HN 0.033 nan 8.230 nan 0.000 0.432 48 R N 0.066 120.436 120.500 -0.217 0.000 2.083 48 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 48 R C 2.545 178.744 176.300 -0.167 0.000 1.137 48 R CA 2.176 58.144 56.100 -0.220 0.000 0.951 48 R CB -0.670 29.506 30.300 -0.205 0.000 0.851 48 R HN 0.495 nan 8.270 nan 0.000 0.434 49 R N -0.553 119.873 120.500 -0.123 0.000 2.082 49 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 49 R C 2.212 178.457 176.300 -0.092 0.000 1.136 49 R CA 2.218 58.264 56.100 -0.090 0.000 0.935 49 R CB -0.864 29.398 30.300 -0.064 0.000 0.842 49 R HN 0.388 nan 8.270 nan 0.000 0.430 50 C N 0.140 119.386 119.300 -0.090 0.000 2.413 50 C HA -0.097 4.362 4.460 -0.001 0.000 0.276 50 C C 2.721 177.643 174.990 -0.112 0.000 1.248 50 C CA 1.431 60.406 59.018 -0.073 0.000 1.742 50 C CB -1.027 26.677 27.740 -0.060 0.000 2.017 50 C HN 0.645 nan 8.230 nan 0.000 0.481 51 T N 0.421 114.846 114.554 -0.216 0.000 2.701 51 T HA -0.041 4.309 4.350 -0.001 0.000 0.263 51 T C 2.059 176.447 174.700 -0.520 0.000 1.040 51 T CA 1.776 63.593 62.100 -0.471 0.000 1.147 51 T CB -0.729 67.843 68.868 -0.493 0.000 0.865 51 T HN 0.667 nan 8.240 nan 0.000 0.426 52 G N 1.539 110.172 108.800 -0.278 0.000 2.440 52 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 52 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 52 G C 1.498 176.360 174.900 -0.063 0.000 1.154 52 G CA 1.171 46.190 45.100 -0.135 0.000 0.767 52 G HN 0.489 nan 8.290 nan 0.000 0.552 53 K N -0.155 120.211 120.400 -0.057 0.000 2.025 53 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 53 K C 2.277 178.890 176.600 0.022 0.000 1.049 53 K CA 1.580 57.864 56.287 -0.005 0.000 0.933 53 K CB -0.368 32.132 32.500 -0.001 0.000 0.714 53 K HN 0.414 nan 8.250 nan 0.000 0.438 54 H N -0.033 119.011 119.070 -0.042 0.000 2.321 54 H HA -0.133 4.423 4.556 -0.001 0.000 0.300 54 H C 1.667 177.104 175.328 0.181 0.000 1.087 54 H CA 2.191 58.265 56.048 0.044 0.000 1.319 54 H CB -0.296 29.494 29.762 0.048 0.000 1.379 54 H HN 0.169 nan 8.280 nan 0.000 0.501 55 F N -0.158 119.580 119.950 -0.353 0.000 2.171 55 F HA -0.102 4.422 4.527 -0.005 0.000 0.300 55 F C 2.484 178.185 175.800 -0.164 0.000 1.090 55 F CA 0.902 58.630 58.000 -0.454 0.000 1.293 55 F CB -1.222 37.525 39.000 -0.422 0.000 1.013 55 F HN 0.274 nan 8.300 nan 0.000 0.486 56 L N 0.415 121.704 121.223 0.109 0.000 2.072 56 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 56 L C 1.915 178.811 176.870 0.043 0.000 1.079 56 L CA 1.758 56.655 54.840 0.095 0.000 0.752 56 L CB -1.002 41.103 42.059 0.078 0.000 0.906 56 L HN 0.075 nan 8.230 nan 0.000 0.436 57 N N -0.873 117.827 118.700 0.000 0.000 2.104 57 N HA -0.249 4.490 4.740 -0.001 0.000 0.190 57 N C 1.734 177.213 175.510 -0.053 0.000 1.024 57 N CA 1.350 54.391 53.050 -0.015 0.000 0.853 57 N CB -0.107 38.384 38.487 0.008 0.000 1.008 57 N HN 0.469 nan 8.380 nan 0.000 0.424 58 E N 1.148 121.278 120.200 -0.116 0.000 2.106 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 58 E C 1.884 178.429 176.600 -0.093 0.000 0.984 58 E CA 0.950 57.269 56.400 -0.136 0.000 0.806 58 E CB 0.162 29.784 29.700 -0.129 0.000 0.750 58 E HN 0.375 nan 8.360 nan 0.000 0.458 59 Q N 0.077 119.901 119.800 0.040 0.000 2.096 59 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 59 Q C 2.255 178.322 176.000 0.111 0.000 0.982 59 Q CA 1.632 57.543 55.803 0.180 0.000 0.850 59 Q CB -0.031 28.880 28.738 0.288 0.000 0.901 59 Q HN 0.345 nan 8.270 nan 0.000 0.422 60 Q N 0.047 119.866 119.800 0.032 0.000 2.084 60 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 60 Q C 2.123 178.079 176.000 -0.073 0.000 0.978 60 Q CA 1.057 56.848 55.803 -0.020 0.000 0.844 60 Q CB -0.149 28.580 28.738 -0.016 0.000 0.898 60 Q HN 0.255 nan 8.270 nan 0.000 0.426 61 L N 0.330 121.486 121.223 -0.111 0.000 2.042 61 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 61 L C 2.107 178.843 176.870 -0.224 0.000 1.076 61 L CA 1.764 56.493 54.840 -0.185 0.000 0.749 61 L CB -0.296 41.602 42.059 -0.269 0.000 0.893 61 L HN 0.278 nan 8.230 nan 0.000 0.432 62 M N -1.529 117.937 119.600 -0.224 0.000 2.086 62 M HA -0.269 4.211 4.480 -0.001 0.000 0.261 62 M C 2.292 178.557 176.300 -0.058 0.000 1.067 62 M CA 1.854 57.063 55.300 -0.151 0.000 1.116 62 M CB -0.421 32.214 32.600 0.059 0.000 1.348 62 M HN 0.340 nan 8.290 nan 0.000 0.407 63 Q N -0.568 119.152 119.800 -0.133 0.000 2.170 63 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 63 Q C 2.103 178.033 176.000 -0.116 0.000 0.976 63 Q CA 1.533 57.207 55.803 -0.215 0.000 0.858 63 Q CB -0.157 28.417 28.738 -0.274 0.000 0.907 63 Q HN 0.426 nan 8.270 nan 0.000 0.433 64 S N 0.134 115.781 115.700 -0.088 0.000 2.419 64 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 64 S C 1.440 176.019 174.600 -0.035 0.000 1.019 64 S CA 1.005 59.170 58.200 -0.058 0.000 0.982 64 S CB 0.066 63.233 63.200 -0.055 0.000 0.789 64 S HN 0.199 nan 8.310 nan 0.000 0.490 65 S N 0.299 115.985 115.700 -0.024 0.000 2.663 65 S HA 0.222 4.691 4.470 -0.001 0.000 0.243 65 S C -0.149 174.475 174.600 0.040 0.000 1.009 65 S CA -0.348 57.859 58.200 0.013 0.000 0.988 65 S CB 0.313 63.527 63.200 0.023 0.000 0.896 65 S HN 0.447 nan 8.310 nan 0.000 0.502 66 Q N 0.625 120.432 119.800 0.011 0.000 2.435 66 Q HA -0.248 4.091 4.340 -0.001 0.000 0.312 66 Q C -0.489 175.562 176.000 0.085 0.000 1.333 66 Q CA 0.332 56.140 55.803 0.008 0.000 0.883 66 Q CB -1.758 26.977 28.738 -0.004 0.000 1.170 66 Q HN 0.785 nan 8.270 nan 0.000 0.443 67 Y N -0.585 119.704 120.300 -0.018 0.000 2.805 67 Y HA 0.014 4.562 4.550 -0.002 0.000 0.331 67 Y C 1.439 177.392 175.900 0.088 0.000 1.241 67 Y CA 0.537 58.664 58.100 0.046 0.000 1.546 67 Y CB 0.503 39.002 38.460 0.065 0.000 1.248 67 Y HN 0.377 nan 8.280 nan 0.000 0.559 68 A N 4.479 127.125 122.820 -0.288 0.000 1.933 68 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 68 A C 1.998 179.321 177.584 -0.434 0.000 1.175 68 A CA 1.600 53.460 52.037 -0.296 0.000 0.628 68 A CB -1.031 17.850 19.000 -0.199 0.000 0.814 68 A HN 1.027 nan 8.150 nan 0.000 0.444 69 G N -2.632 105.566 108.800 -1.003 0.000 3.314 69 G HA2 0.174 4.133 3.960 -0.001 0.000 0.238 69 G HA3 0.174 4.133 3.960 -0.001 0.000 0.238 69 G C 0.910 175.736 174.900 -0.123 0.000 1.184 69 G CA 0.438 45.191 45.100 -0.578 0.000 0.806 69 G HN 0.562 nan 8.290 nan 0.000 0.536 70 Y N 1.740 121.975 120.300 -0.109 0.000 2.070 70 Y HA -0.131 4.419 4.550 0.001 0.000 0.280 70 Y C 2.771 178.735 175.900 0.106 0.000 1.148 70 Y CA 2.128 60.323 58.100 0.158 0.000 1.125 70 Y CB -0.135 38.398 38.460 0.121 0.000 0.975 70 Y HN 0.243 nan 8.280 nan 0.000 0.492 71 A N 0.277 123.084 122.820 -0.022 0.000 1.917 71 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 71 A C 1.910 179.428 177.584 -0.109 0.000 1.182 71 A CA 2.188 54.163 52.037 -0.105 0.000 0.633 71 A CB -0.795 18.234 19.000 0.048 0.000 0.819 71 A HN 0.676 nan 8.150 nan 0.000 0.448 72 E N -1.472 118.699 120.200 -0.049 0.000 2.072 72 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 72 E C 1.890 178.469 176.600 -0.035 0.000 0.985 72 E CA 1.366 57.748 56.400 -0.031 0.000 0.801 72 E CB -0.374 29.313 29.700 -0.021 0.000 0.750 72 E HN 0.888 nan 8.360 nan 0.000 0.452 73 H N 0.554 119.545 119.070 -0.132 0.000 2.326 73 H HA -0.015 4.542 4.556 0.002 0.000 0.301 73 H C 2.061 177.153 175.328 -0.393 0.000 1.081 73 H CA 1.604 57.535 56.048 -0.195 0.000 1.334 73 H CB 0.254 29.966 29.762 -0.083 0.000 1.385 73 H HN -0.065 nan 8.280 nan 0.000 0.504 74 K N 0.512 120.749 120.400 -0.271 0.000 2.097 74 K HA -0.209 4.110 4.320 -0.001 0.000 0.206 74 K C 2.198 178.738 176.600 -0.100 0.000 1.049 74 K CA 1.660 57.770 56.287 -0.294 0.000 0.933 74 K CB 0.015 32.208 32.500 -0.511 0.000 0.717 74 K HN 0.044 nan 8.250 nan 0.000 0.442 75 K N 1.033 121.387 120.400 -0.076 0.000 2.097 75 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 75 K C 1.702 178.350 176.600 0.080 0.000 1.049 75 K CA 1.617 57.911 56.287 0.012 0.000 0.933 75 K CB -0.530 31.973 32.500 0.006 0.000 0.717 75 K HN 0.211 nan 8.250 nan 0.000 0.442 76 A N 0.215 123.083 122.820 0.080 0.000 1.902 76 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 76 A C 2.067 179.843 177.584 0.320 0.000 1.181 76 A CA 1.877 54.047 52.037 0.221 0.000 0.623 76 A CB -1.001 18.115 19.000 0.193 0.000 0.818 76 A HN 0.633 nan 8.150 nan 0.000 0.443 77 H N -0.743 118.345 119.070 0.031 0.000 2.321 77 H HA -0.127 4.428 4.556 -0.003 0.000 0.300 77 H C 1.600 176.992 175.328 0.107 0.000 1.087 77 H CA 0.924 56.799 56.048 -0.288 0.000 1.319 77 H CB 0.037 29.436 29.762 -0.606 0.000 1.379 77 H HN 0.420 nan 8.280 nan 0.000 0.501 78 D N 0.364 120.913 120.400 0.247 0.000 2.178 78 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 78 D C 1.642 178.065 176.300 0.205 0.000 0.980 78 D CA 0.945 55.071 54.000 0.209 0.000 0.842 78 D CB -0.317 40.563 40.800 0.133 0.000 0.948 78 D HN 0.386 nan 8.370 nan 0.000 0.472 79 D N -0.360 120.170 120.400 0.216 0.000 2.117 79 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 79 D C 1.787 178.212 176.300 0.208 0.000 0.982 79 D CA 0.427 54.559 54.000 0.221 0.000 0.828 79 D CB -0.432 40.517 40.800 0.249 0.000 0.967 79 D HN 0.176 nan 8.370 nan 0.000 0.464 80 F N 1.336 121.277 119.950 -0.014 0.000 2.146 80 F HA -0.126 4.399 4.527 -0.003 0.000 0.298 80 F C 2.095 177.838 175.800 -0.094 0.000 1.096 80 F CA 0.714 58.543 58.000 -0.285 0.000 1.275 80 F CB -0.113 38.302 39.000 -0.975 0.000 1.008 80 F HN -0.164 nan 8.300 nan 0.000 0.480 81 I N 0.290 120.890 120.570 0.049 0.000 2.151 81 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 81 I C 2.478 178.523 176.117 -0.120 0.000 1.080 81 I CA 2.073 63.338 61.300 -0.057 0.000 1.339 81 I CB -1.660 36.408 38.000 0.113 0.000 1.039 81 I HN 0.267 nan 8.210 nan 0.000 0.409 82 H N 1.758 120.779 119.070 -0.081 0.000 2.353 82 H HA -0.166 4.389 4.556 -0.002 0.000 0.298 82 H C 2.119 177.379 175.328 -0.113 0.000 1.103 82 H CA 1.842 57.849 56.048 -0.069 0.000 1.293 82 H CB 0.127 29.877 29.762 -0.020 0.000 1.372 82 H HN 0.035 nan 8.280 nan 0.000 0.501 83 K N 0.206 120.434 120.400 -0.288 0.000 2.097 83 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 83 K C 2.425 178.870 176.600 -0.259 0.000 1.049 83 K CA 0.988 57.091 56.287 -0.306 0.000 0.933 83 K CB -0.342 32.008 32.500 -0.250 0.000 0.717 83 K HN 0.401 nan 8.250 nan 0.000 0.442 84 L N 0.829 121.805 121.223 -0.412 0.000 2.156 84 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 84 L C 1.455 178.190 176.870 -0.225 0.000 1.095 84 L CA 0.931 55.543 54.840 -0.380 0.000 0.770 84 L CB -0.322 41.390 42.059 -0.579 0.000 0.914 84 L HN 0.050 nan 8.230 nan 0.000 0.439 85 D N -0.554 119.709 120.400 -0.228 0.000 2.312 85 D HA -0.071 4.568 4.640 -0.001 0.000 0.211 85 D C 1.343 177.553 176.300 -0.150 0.000 0.964 85 D CA 1.142 55.045 54.000 -0.160 0.000 0.877 85 D CB 0.145 40.875 40.800 -0.117 0.000 0.924 85 D HN 0.342 nan 8.370 nan 0.000 0.515 86 T N -3.114 111.318 114.554 -0.204 0.000 3.448 86 T HA 0.042 4.391 4.350 -0.001 0.000 0.271 86 T C 0.205 174.874 174.700 -0.052 0.000 1.002 86 T CA -0.792 61.212 62.100 -0.160 0.000 0.995 86 T CB -0.644 68.048 68.868 -0.293 0.000 1.153 86 T HN 0.146 nan 8.240 nan 0.000 0.510 87 W N 3.618 124.792 121.300 -0.209 0.000 2.391 87 W HA 0.016 4.677 4.660 0.001 0.000 0.339 87 W C -0.341 176.099 176.519 -0.133 0.000 1.252 87 W CA 0.439 57.679 57.345 -0.175 0.000 1.304 87 W CB 0.662 30.035 29.460 -0.143 0.000 1.179 87 W HN 0.583 nan 8.180 nan 0.000 0.567 88 D N 2.097 122.106 120.400 -0.652 0.000 2.500 88 D HA 0.157 4.797 4.640 -0.001 0.000 0.217 88 D C 1.326 177.078 176.300 -0.914 0.000 1.159 88 D CA 0.365 53.989 54.000 -0.627 0.000 0.828 88 D CB 0.123 40.678 40.800 -0.409 0.000 1.039 88 D HN 0.664 nan 8.370 nan 0.000 0.512 89 G N 0.887 108.590 108.800 -1.829 0.000 2.159 89 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.256 89 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.256 89 G C -0.149 174.257 174.900 -0.823 0.000 0.977 89 G CA 0.107 44.482 45.100 -1.207 0.000 0.652 89 G HN 0.470 nan 8.290 nan 0.000 0.531 90 D N 0.924 120.727 120.400 -0.995 0.000 2.508 90 D HA 0.429 5.068 4.640 -0.001 0.000 0.224 90 D C 1.674 177.947 176.300 -0.046 0.000 1.171 90 D CA 0.064 53.843 54.000 -0.367 0.000 1.006 90 D CB 0.503 41.154 40.800 -0.248 0.000 1.073 90 D HN 0.082 nan 8.370 nan 0.000 0.513 91 V N 2.631 122.596 119.914 0.084 0.000 2.626 91 V HA -0.173 3.946 4.120 -0.001 0.000 0.252 91 V C 2.309 178.489 176.094 0.142 0.000 1.067 91 V CA 1.654 64.109 62.300 0.257 0.000 1.081 91 V CB -0.429 31.505 31.823 0.186 0.000 0.686 91 V HN 0.499 nan 8.190 nan 0.000 0.468 92 T N -0.863 113.753 114.554 0.104 0.000 2.857 92 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 92 T C 1.722 176.491 174.700 0.114 0.000 1.048 92 T CA 1.636 63.780 62.100 0.073 0.000 1.139 92 T CB -0.339 68.566 68.868 0.062 0.000 0.874 92 T HN 0.573 nan 8.240 nan 0.000 0.455 93 Y N 2.314 122.677 120.300 0.104 0.000 2.128 93 Y HA -0.142 4.407 4.550 -0.002 0.000 0.284 93 Y C 2.558 178.620 175.900 0.270 0.000 1.154 93 Y CA 1.338 59.542 58.100 0.174 0.000 1.149 93 Y CB -0.627 37.930 38.460 0.162 0.000 0.976 93 Y HN 0.178 nan 8.280 nan 0.000 0.505 94 A N 0.395 123.415 122.820 0.332 0.000 1.902 94 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 94 A C 2.194 179.825 177.584 0.079 0.000 1.181 94 A CA 1.888 54.132 52.037 0.345 0.000 0.623 94 A CB -0.583 18.697 19.000 0.466 0.000 0.818 94 A HN 0.543 nan 8.150 nan 0.000 0.443 95 K N -0.613 119.739 120.400 -0.080 0.000 2.063 95 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 95 K C 1.968 178.582 176.600 0.023 0.000 1.048 95 K CA 1.694 57.815 56.287 -0.278 0.000 0.928 95 K CB -0.266 31.964 32.500 -0.449 0.000 0.713 95 K HN 0.508 nan 8.250 nan 0.000 0.442 96 N N -0.027 118.669 118.700 -0.006 0.000 2.080 96 N HA -0.165 4.575 4.740 -0.001 0.000 0.189 96 N C 1.384 176.855 175.510 -0.065 0.000 1.036 96 N CA 1.147 54.191 53.050 -0.009 0.000 0.846 96 N CB -0.161 38.298 38.487 -0.047 0.000 1.015 96 N HN 0.262 nan 8.380 nan 0.000 0.423 97 W N 1.019 122.113 121.300 -0.343 0.000 2.315 97 W HA -0.235 4.423 4.660 -0.004 0.000 0.323 97 W C 2.081 178.422 176.519 -0.296 0.000 1.233 97 W CA 1.493 58.601 57.345 -0.396 0.000 1.267 97 W CB -0.820 28.291 29.460 -0.582 0.000 1.160 97 W HN 0.182 nan 8.180 nan 0.000 0.474 98 L N 0.292 121.526 121.223 0.019 0.000 2.012 98 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 98 L C 2.346 179.061 176.870 -0.258 0.000 1.073 98 L CA 2.309 57.069 54.840 -0.134 0.000 0.748 98 L CB -1.413 40.532 42.059 -0.189 0.000 0.891 98 L HN 0.004 nan 8.230 nan 0.000 0.431 99 V N 0.188 120.026 119.914 -0.127 0.000 2.282 99 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 99 V C 2.322 178.357 176.094 -0.097 0.000 1.057 99 V CA 2.331 64.660 62.300 0.048 0.000 1.032 99 V CB -0.931 31.025 31.823 0.221 0.000 0.645 99 V HN 0.539 nan 8.190 nan 0.000 0.447 100 N N -0.984 117.627 118.700 -0.148 0.000 2.171 100 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 100 N C 1.781 177.051 175.510 -0.399 0.000 1.021 100 N CA 1.387 54.332 53.050 -0.174 0.000 0.854 100 N CB -0.404 38.034 38.487 -0.081 0.000 0.994 100 N HN 0.673 nan 8.380 nan 0.000 0.426 101 H N 0.589 119.240 119.070 -0.698 0.000 2.289 101 H HA -0.049 4.506 4.556 -0.003 0.000 0.296 101 H C 1.797 176.822 175.328 -0.506 0.000 1.091 101 H CA 1.961 57.534 56.048 -0.792 0.000 1.274 101 H CB -0.281 28.657 29.762 -1.373 0.000 1.364 101 H HN 0.162 nan 8.280 nan 0.000 0.490 102 I N 0.227 120.570 120.570 -0.378 0.000 2.127 102 I HA -0.266 3.904 4.170 -0.001 0.000 0.241 102 I C 2.262 177.937 176.117 -0.737 0.000 1.075 102 I CA 1.690 62.775 61.300 -0.358 0.000 1.334 102 I CB -0.297 37.596 38.000 -0.178 0.000 1.040 102 I HN 0.236 nan 8.210 nan 0.000 0.405 103 K N -0.117 119.693 120.400 -0.982 0.000 2.439 103 K HA -0.091 4.228 4.320 -0.001 0.000 0.197 103 K C 1.813 177.867 176.600 -0.909 0.000 1.041 103 K CA 1.609 56.959 56.287 -1.562 0.000 0.970 103 K CB -0.032 31.259 32.500 -2.015 0.000 0.773 103 K HN 0.589 nan 8.250 nan 0.000 0.479 104 T N -2.291 111.924 114.554 -0.564 0.000 3.182 104 T HA 0.106 4.455 4.350 -0.001 0.000 0.244 104 T C 1.743 176.265 174.700 -0.297 0.000 0.981 104 T CA -0.280 61.652 62.100 -0.281 0.000 1.182 104 T CB 0.008 68.794 68.868 -0.137 0.000 1.043 104 T HN -0.161 nan 8.240 nan 0.000 0.424 105 I N 2.393 122.669 120.570 -0.490 0.000 2.277 105 I HA 0.052 4.221 4.170 -0.001 0.000 0.243 105 I C 2.038 177.878 176.117 -0.461 0.000 1.094 105 I CA 1.338 62.294 61.300 -0.573 0.000 1.393 105 I CB -1.232 36.161 38.000 -1.013 0.000 1.078 105 I HN 0.224 nan 8.210 nan 0.000 0.417 106 D N 0.895 121.004 120.400 -0.485 0.000 2.117 106 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 106 D C 2.283 178.265 176.300 -0.530 0.000 0.982 106 D CA 1.101 54.824 54.000 -0.462 0.000 0.828 106 D CB -0.384 40.406 40.800 -0.017 0.000 0.967 106 D HN 0.271 nan 8.370 nan 0.000 0.464 107 F N 0.824 120.536 119.950 -0.396 0.000 2.307 107 F HA -0.144 4.382 4.527 -0.003 0.000 0.301 107 F C 2.358 178.055 175.800 -0.173 0.000 1.076 107 F CA 0.391 58.249 58.000 -0.236 0.000 1.383 107 F CB 0.110 39.012 39.000 -0.164 0.000 1.055 107 F HN -0.077 nan 8.300 nan 0.000 0.526 108 K N 0.577 120.978 120.400 0.002 0.000 2.147 108 K HA -0.219 4.100 4.320 -0.001 0.000 0.205 108 K C 1.727 178.429 176.600 0.169 0.000 1.049 108 K CA 1.572 57.910 56.287 0.085 0.000 0.936 108 K CB -0.217 32.348 32.500 0.107 0.000 0.722 108 K HN 0.441 nan 8.250 nan 0.000 0.446 109 Y N -0.010 120.375 120.300 0.142 0.000 2.546 109 Y HA 0.227 4.780 4.550 0.005 0.000 0.287 109 Y C -0.108 175.812 175.900 0.033 0.000 1.158 109 Y CA -0.548 57.506 58.100 -0.078 0.000 1.307 109 Y CB -0.794 37.304 38.460 -0.604 0.000 1.036 109 Y HN -0.226 nan 8.280 nan 0.000 0.532 110 R N 1.204 121.913 120.500 0.348 0.000 2.585 110 R HA 0.239 4.578 4.340 -0.001 0.000 0.275 110 R C 1.373 177.862 176.300 0.314 0.000 1.018 110 R CA 1.069 57.448 56.100 0.464 0.000 1.072 110 R CB -0.167 30.302 30.300 0.282 0.000 0.953 110 R HN 0.698 nan 8.270 nan 0.000 0.419 111 G N 2.296 111.295 108.800 0.333 0.000 2.205 111 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.261 111 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.261 111 G C 0.685 175.698 174.900 0.189 0.000 0.980 111 G CA 0.634 45.849 45.100 0.192 0.000 0.632 111 G HN 0.615 nan 8.290 nan 0.000 0.533 112 K N -0.296 120.236 120.400 0.221 0.000 2.380 112 K HA 0.490 4.809 4.320 -0.001 0.000 0.198 112 K C 1.163 177.835 176.600 0.119 0.000 1.070 112 K CA 0.699 57.101 56.287 0.191 0.000 1.040 112 K CB 0.663 33.345 32.500 0.303 0.000 0.903 112 K HN 0.739 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.603 120.570 0.055 0.000 2.984 113 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 113 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 113 I CB 0.000 37.743 38.000 -0.429 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494