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 2hmq_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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.454 174.900 -0.744 0.000 0.946 1 G CA 0.000 44.754 45.100 -0.578 0.000 0.502 2 F N 2.250 122.163 119.950 -0.062 0.000 2.470 2 F HA 0.677 5.205 4.527 0.001 0.000 0.329 2 F C -1.419 174.374 175.800 -0.011 0.000 1.072 2 F CA -2.273 55.691 58.000 -0.060 0.000 0.989 2 F CB 1.502 40.440 39.000 -0.103 0.000 1.193 2 F HN 0.238 nan 8.300 nan 0.000 0.481 3 P HA 0.122 nan 4.420 nan 0.000 0.269 3 P C -0.730 176.694 177.300 0.207 0.000 1.215 3 P CA -0.122 63.057 63.100 0.132 0.000 0.780 3 P CB 0.623 32.376 31.700 0.088 0.000 0.898 4 I N 3.265 123.951 120.570 0.194 0.000 2.321 4 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 4 I C -1.800 174.472 176.117 0.257 0.000 0.998 4 I CA -3.495 57.971 61.300 0.278 0.000 1.227 4 I CB -0.116 38.034 38.000 0.251 0.000 1.368 4 I HN 0.246 nan 8.210 nan 0.000 0.466 5 P HA 0.203 nan 4.420 nan 0.000 0.271 5 P C -0.897 176.525 177.300 0.204 0.000 1.216 5 P CA -0.100 63.092 63.100 0.153 0.000 0.776 5 P CB 1.029 32.753 31.700 0.041 0.000 0.881 6 D N 1.966 122.448 120.400 0.138 0.000 2.620 6 D HA 0.335 4.974 4.640 -0.001 0.000 0.252 6 D C -2.048 174.305 176.300 0.089 0.000 1.207 6 D CA -1.517 52.568 54.000 0.141 0.000 0.884 6 D CB 0.530 41.404 40.800 0.122 0.000 1.262 6 D HN 0.234 nan 8.370 nan 0.000 0.552 7 P HA 0.087 nan 4.420 nan 0.000 0.272 7 P C -0.893 176.501 177.300 0.156 0.000 1.223 7 P CA -0.284 62.889 63.100 0.122 0.000 0.784 7 P CB 0.386 32.139 31.700 0.089 0.000 0.923 8 Y N 1.414 121.774 120.300 0.100 0.000 2.517 8 Y HA 0.252 4.802 4.550 -0.001 0.000 0.341 8 Y C -0.291 175.737 175.900 0.213 0.000 1.247 8 Y CA 0.265 58.466 58.100 0.170 0.000 1.774 8 Y CB -0.340 38.211 38.460 0.150 0.000 1.641 8 Y HN 0.334 nan 8.280 nan 0.000 0.457 9 C N 4.240 123.491 119.300 -0.080 0.000 2.888 9 C HA 0.183 4.642 4.460 -0.001 0.000 0.308 9 C C -0.645 173.937 174.990 -0.679 0.000 1.213 9 C CA -1.503 57.404 59.018 -0.186 0.000 1.461 9 C CB 0.453 28.166 27.740 -0.045 0.000 1.934 9 C HN 0.941 nan 8.230 nan 0.000 0.474 10 W N 3.382 123.982 121.300 -1.167 0.000 2.253 10 W HA 0.366 5.027 4.660 0.002 0.000 0.348 10 W C 0.031 176.165 176.519 -0.640 0.000 1.267 10 W CA 1.212 57.681 57.345 -1.459 0.000 1.298 10 W CB 0.499 29.459 29.460 -0.833 0.000 1.181 10 W HN 0.825 nan 8.180 nan 0.000 0.585 11 D N 2.768 122.547 120.400 -1.036 0.000 2.610 11 D HA 0.160 4.799 4.640 -0.001 0.000 0.271 11 D C 0.661 176.223 176.300 -1.231 0.000 1.174 11 D CA -0.423 53.155 54.000 -0.703 0.000 0.949 11 D CB 0.383 40.995 40.800 -0.313 0.000 1.430 11 D HN 0.471 nan 8.370 nan 0.000 0.467 12 I N -1.383 118.785 120.570 -0.670 0.000 3.083 12 I HA -0.053 4.117 4.170 -0.001 0.000 0.273 12 I C 1.418 177.286 176.117 -0.416 0.000 1.297 12 I CA 1.074 62.054 61.300 -0.533 0.000 1.452 12 I CB -0.342 37.576 38.000 -0.136 0.000 1.078 12 I HN 0.349 nan 8.210 nan 0.000 0.484 13 S N 1.095 116.543 115.700 -0.420 0.000 2.474 13 S HA -0.036 4.434 4.470 -0.001 0.000 0.235 13 S C 1.427 175.743 174.600 -0.473 0.000 0.997 13 S CA 0.647 58.607 58.200 -0.399 0.000 0.949 13 S CB -0.867 62.060 63.200 -0.455 0.000 0.766 13 S HN 0.607 nan 8.310 nan 0.000 0.517 14 F N 1.430 121.116 119.950 -0.441 0.000 2.727 14 F HA 0.408 4.935 4.527 -0.001 0.000 0.302 14 F C 1.367 177.246 175.800 0.131 0.000 1.097 14 F CA -0.621 57.249 58.000 -0.217 0.000 1.330 14 F CB 0.005 38.705 39.000 -0.500 0.000 1.084 14 F HN -0.097 nan 8.300 nan 0.000 0.578 15 R N 0.801 121.331 120.500 0.050 0.000 2.537 15 R HA -0.030 4.310 4.340 -0.001 0.000 0.281 15 R C 1.466 177.631 176.300 -0.225 0.000 0.988 15 R CA 0.989 57.061 56.100 -0.047 0.000 1.077 15 R CB 0.362 30.332 30.300 -0.549 0.000 0.932 15 R HN 0.225 nan 8.270 nan 0.000 0.409 16 T N -0.391 114.144 114.554 -0.033 0.000 3.014 16 T HA 0.074 4.424 4.350 -0.001 0.000 0.250 16 T C 0.614 175.354 174.700 0.066 0.000 1.060 16 T CA -0.113 62.040 62.100 0.088 0.000 1.040 16 T CB 0.138 69.318 68.868 0.521 0.000 0.971 16 T HN 0.656 nan 8.240 nan 0.000 0.497 17 F N -0.851 119.164 119.950 0.108 0.000 2.699 17 F HA -0.152 4.373 4.527 -0.002 0.000 0.343 17 F C -0.508 175.158 175.800 -0.223 0.000 0.633 17 F CA -0.205 57.753 58.000 -0.070 0.000 1.365 17 F CB -2.673 36.218 39.000 -0.181 0.000 1.795 17 F HN 0.325 nan 8.300 nan 0.000 0.304 18 Y N 0.722 121.127 120.300 0.174 0.000 2.595 18 Y HA 0.375 4.923 4.550 -0.002 0.000 0.336 18 Y C 1.641 177.577 175.900 0.061 0.000 0.996 18 Y CA -0.242 57.927 58.100 0.116 0.000 1.260 18 Y CB 0.733 39.266 38.460 0.121 0.000 1.108 18 Y HN 0.212 nan 8.280 nan 0.000 0.509 19 T N -0.932 113.691 114.554 0.114 0.000 2.759 19 T HA -0.277 4.073 4.350 -0.001 0.000 0.269 19 T C 1.891 176.602 174.700 0.017 0.000 1.042 19 T CA 1.652 63.777 62.100 0.041 0.000 1.140 19 T CB -0.232 68.645 68.868 0.015 0.000 0.864 19 T HN 0.581 nan 8.240 nan 0.000 0.455 20 I N 1.320 121.919 120.570 0.049 0.000 2.163 20 I HA -0.102 4.068 4.170 -0.001 0.000 0.243 20 I C 2.409 178.528 176.117 0.003 0.000 1.085 20 I CA 1.078 62.391 61.300 0.022 0.000 1.347 20 I CB -0.473 37.553 38.000 0.044 0.000 1.044 20 I HN 0.161 nan 8.210 nan 0.000 0.408 21 V N 1.005 120.947 119.914 0.046 0.000 2.295 21 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 21 V C 2.252 178.209 176.094 -0.229 0.000 1.049 21 V CA 2.217 64.498 62.300 -0.032 0.000 1.024 21 V CB -1.001 30.895 31.823 0.120 0.000 0.648 21 V HN 0.422 nan 8.190 nan 0.000 0.447 22 D N 0.100 120.465 120.400 -0.058 0.000 2.104 22 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 22 D C 1.945 178.047 176.300 -0.330 0.000 0.994 22 D CA 1.532 55.490 54.000 -0.070 0.000 0.830 22 D CB -0.425 40.373 40.800 -0.004 0.000 0.959 22 D HN 0.397 nan 8.370 nan 0.000 0.452 23 D N 0.729 120.963 120.400 -0.278 0.000 2.117 23 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 23 D C 1.986 178.157 176.300 -0.216 0.000 0.987 23 D CA 0.769 54.599 54.000 -0.283 0.000 0.829 23 D CB -0.252 40.438 40.800 -0.183 0.000 0.961 23 D HN 0.390 nan 8.370 nan 0.000 0.460 24 E N -0.293 119.808 120.200 -0.165 0.000 2.085 24 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 24 E C 2.020 178.524 176.600 -0.161 0.000 0.994 24 E CA 0.822 57.140 56.400 -0.136 0.000 0.801 24 E CB -0.213 29.463 29.700 -0.039 0.000 0.743 24 E HN 0.570 nan 8.360 nan 0.000 0.453 25 H N 0.544 119.475 119.070 -0.231 0.000 2.387 25 H HA -0.091 4.466 4.556 0.002 0.000 0.299 25 H C 2.028 177.385 175.328 0.049 0.000 1.099 25 H CA 1.021 57.020 56.048 -0.082 0.000 1.315 25 H CB 0.128 29.996 29.762 0.178 0.000 1.380 25 H HN 0.023 nan 8.280 nan 0.000 0.513 26 K N -0.026 120.331 120.400 -0.073 0.000 2.103 26 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 26 K C 2.425 179.047 176.600 0.036 0.000 1.048 26 K CA 1.782 57.999 56.287 -0.117 0.000 0.930 26 K CB -0.154 32.104 32.500 -0.403 0.000 0.716 26 K HN 0.430 nan 8.250 nan 0.000 0.444 27 T N -0.386 114.162 114.554 -0.011 0.000 2.951 27 T HA -0.017 4.332 4.350 -0.001 0.000 0.268 27 T C 1.878 176.592 174.700 0.023 0.000 1.073 27 T CA 0.617 62.715 62.100 -0.004 0.000 1.134 27 T CB -0.206 68.641 68.868 -0.034 0.000 0.884 27 T HN 0.061 nan 8.240 nan 0.000 0.479 28 L N -1.128 120.117 121.223 0.036 0.000 2.072 28 L HA 0.135 4.475 4.340 -0.001 0.000 0.205 28 L C 2.579 179.457 176.870 0.014 0.000 1.079 28 L CA 1.163 55.998 54.840 -0.009 0.000 0.752 28 L CB -0.843 41.188 42.059 -0.048 0.000 0.906 28 L HN 0.157 nan 8.230 nan 0.000 0.436 29 F N 1.226 121.180 119.950 0.006 0.000 2.065 29 F HA -0.301 4.225 4.527 -0.002 0.000 0.298 29 F C 2.535 178.385 175.800 0.084 0.000 1.112 29 F CA 2.317 60.321 58.000 0.007 0.000 1.212 29 F CB -0.745 38.163 39.000 -0.154 0.000 0.975 29 F HN 0.210 nan 8.300 nan 0.000 0.476 30 N N 0.022 118.849 118.700 0.212 0.000 2.104 30 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 30 N C 2.074 177.607 175.510 0.039 0.000 1.024 30 N CA 1.562 54.674 53.050 0.103 0.000 0.853 30 N CB -0.650 37.864 38.487 0.044 0.000 1.008 30 N HN 0.225 nan 8.380 nan 0.000 0.424 31 G N 0.589 109.397 108.800 0.012 0.000 2.459 31 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 31 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 31 G C 1.540 176.410 174.900 -0.050 0.000 1.183 31 G CA 1.030 46.099 45.100 -0.051 0.000 0.776 31 G HN 0.381 nan 8.290 nan 0.000 0.552 32 I N 0.128 120.709 120.570 0.018 0.000 2.315 32 I HA -0.084 4.086 4.170 -0.001 0.000 0.248 32 I C 2.569 178.704 176.117 0.029 0.000 1.117 32 I CA 0.412 61.717 61.300 0.008 0.000 1.404 32 I CB -0.173 37.833 38.000 0.011 0.000 1.071 32 I HN 0.169 nan 8.210 nan 0.000 0.419 33 L N 0.812 122.115 121.223 0.132 0.000 2.012 33 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 33 L C 2.377 179.240 176.870 -0.011 0.000 1.073 33 L CA 1.874 56.783 54.840 0.115 0.000 0.748 33 L CB -0.372 41.789 42.059 0.171 0.000 0.891 33 L HN 0.122 nan 8.230 nan 0.000 0.431 34 L N -1.172 119.976 121.223 -0.124 0.000 2.012 34 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 34 L C 2.580 179.348 176.870 -0.171 0.000 1.073 34 L CA 1.515 56.135 54.840 -0.367 0.000 0.748 34 L CB -0.784 40.800 42.059 -0.791 0.000 0.891 34 L HN 0.315 nan 8.230 nan 0.000 0.431 35 L N -0.142 121.051 121.223 -0.049 0.000 2.079 35 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 35 L C 2.863 179.817 176.870 0.140 0.000 1.081 35 L CA 1.638 56.540 54.840 0.102 0.000 0.752 35 L CB -0.492 41.600 42.059 0.055 0.000 0.896 35 L HN 0.436 nan 8.230 nan 0.000 0.433 36 S N -1.188 114.559 115.700 0.079 0.000 2.481 36 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 36 S C 1.699 176.346 174.600 0.078 0.000 0.996 36 S CA 0.810 59.052 58.200 0.071 0.000 0.942 36 S CB 0.029 63.244 63.200 0.026 0.000 0.768 36 S HN 0.531 nan 8.310 nan 0.000 0.520 37 Q N 0.219 120.070 119.800 0.086 0.000 2.390 37 Q HA 0.509 4.848 4.340 -0.001 0.000 0.216 37 Q C 0.320 176.403 176.000 0.138 0.000 0.916 37 Q CA 0.672 56.534 55.803 0.097 0.000 0.911 37 Q CB 0.585 29.372 28.738 0.083 0.000 1.035 37 Q HN 0.611 nan 8.270 nan 0.000 0.541 38 A N 1.222 124.171 122.820 0.214 0.000 2.485 38 A HA 0.207 4.527 4.320 -0.001 0.000 0.285 38 A C -1.768 175.960 177.584 0.240 0.000 1.045 38 A CA -0.677 51.477 52.037 0.196 0.000 0.792 38 A CB 1.082 20.166 19.000 0.141 0.000 1.307 38 A HN -0.003 nan 8.150 nan 0.000 0.406 39 D N 3.064 123.563 120.400 0.165 0.000 2.517 39 D HA 0.185 4.825 4.640 -0.001 0.000 0.220 39 D C 0.065 176.435 176.300 0.118 0.000 1.158 39 D CA 0.318 54.439 54.000 0.200 0.000 0.992 39 D CB -0.122 40.817 40.800 0.232 0.000 1.058 39 D HN 0.734 nan 8.370 nan 0.000 0.516 40 N N -0.004 118.730 118.700 0.056 0.000 2.761 40 N HA 0.490 5.230 4.740 -0.001 0.000 0.283 40 N C 0.573 176.063 175.510 -0.033 0.000 1.377 40 N CA -0.886 52.145 53.050 -0.031 0.000 0.791 40 N CB 1.154 39.559 38.487 -0.137 0.000 1.540 40 N HN -0.039 nan 8.380 nan 0.000 0.539 41 A N 0.133 122.923 122.820 -0.049 0.000 1.929 41 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 41 A C 1.532 179.081 177.584 -0.059 0.000 1.176 41 A CA 1.474 53.483 52.037 -0.047 0.000 0.628 41 A CB -0.694 18.283 19.000 -0.038 0.000 0.816 41 A HN 0.768 nan 8.150 nan 0.000 0.444 42 D N -0.527 119.821 120.400 -0.088 0.000 2.104 42 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 42 D C 1.684 178.015 176.300 0.051 0.000 0.994 42 D CA 1.622 55.593 54.000 -0.047 0.000 0.830 42 D CB -0.547 40.205 40.800 -0.079 0.000 0.959 42 D HN 0.750 nan 8.370 nan 0.000 0.452 43 H N -0.439 118.599 119.070 -0.053 0.000 2.389 43 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 43 H C 2.107 177.353 175.328 -0.138 0.000 1.081 43 H CA 0.285 56.289 56.048 -0.074 0.000 1.345 43 H CB 0.158 29.891 29.762 -0.048 0.000 1.393 43 H HN 0.029 nan 8.280 nan 0.000 0.520 44 L N 1.089 122.284 121.223 -0.046 0.000 2.156 44 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 44 L C 1.464 178.227 176.870 -0.178 0.000 1.095 44 L CA 1.442 56.147 54.840 -0.224 0.000 0.770 44 L CB -0.365 41.518 42.059 -0.294 0.000 0.914 44 L HN 0.182 nan 8.230 nan 0.000 0.439 45 N N -0.847 117.791 118.700 -0.103 0.000 2.142 45 N HA -0.218 4.522 4.740 -0.001 0.000 0.186 45 N C 1.645 177.104 175.510 -0.084 0.000 1.023 45 N CA 0.996 53.993 53.050 -0.088 0.000 0.852 45 N CB 0.007 38.461 38.487 -0.056 0.000 0.998 45 N HN 0.330 nan 8.380 nan 0.000 0.424 46 E N 1.299 121.464 120.200 -0.059 0.000 2.031 46 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 46 E C 1.853 178.400 176.600 -0.090 0.000 0.994 46 E CA 0.789 57.157 56.400 -0.054 0.000 0.800 46 E CB -0.293 29.394 29.700 -0.023 0.000 0.752 46 E HN 0.205 nan 8.360 nan 0.000 0.447 47 L N 0.563 121.711 121.223 -0.126 0.000 1.994 47 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 47 L C 2.377 179.136 176.870 -0.185 0.000 1.071 47 L CA 1.950 56.694 54.840 -0.159 0.000 0.745 47 L CB -0.643 41.286 42.059 -0.217 0.000 0.892 47 L HN 0.035 nan 8.230 nan 0.000 0.431 48 R N 0.075 120.448 120.500 -0.212 0.000 2.096 48 R HA -0.208 4.131 4.340 -0.001 0.000 0.240 48 R C 2.528 178.732 176.300 -0.160 0.000 1.139 48 R CA 2.140 58.113 56.100 -0.212 0.000 0.952 48 R CB -0.668 29.512 30.300 -0.200 0.000 0.854 48 R HN 0.508 nan 8.270 nan 0.000 0.436 49 R N -0.593 119.835 120.500 -0.120 0.000 2.088 49 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 49 R C 2.225 178.469 176.300 -0.093 0.000 1.136 49 R CA 2.222 58.269 56.100 -0.088 0.000 0.926 49 R CB -0.892 29.369 30.300 -0.064 0.000 0.837 49 R HN 0.375 nan 8.270 nan 0.000 0.429 50 C N 0.245 119.491 119.300 -0.091 0.000 2.403 50 C HA -0.111 4.349 4.460 -0.001 0.000 0.277 50 C C 2.722 177.638 174.990 -0.124 0.000 1.248 50 C CA 1.438 60.408 59.018 -0.079 0.000 1.762 50 C CB -1.078 26.622 27.740 -0.067 0.000 2.014 50 C HN 0.653 nan 8.230 nan 0.000 0.486 51 T N 0.421 114.842 114.554 -0.221 0.000 2.701 51 T HA -0.035 4.315 4.350 -0.001 0.000 0.263 51 T C 2.077 176.469 174.700 -0.514 0.000 1.040 51 T CA 1.771 63.592 62.100 -0.466 0.000 1.147 51 T CB -0.746 67.847 68.868 -0.458 0.000 0.865 51 T HN 0.662 nan 8.240 nan 0.000 0.426 52 G N 1.531 110.170 108.800 -0.269 0.000 2.440 52 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 52 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 52 G C 1.503 176.363 174.900 -0.066 0.000 1.154 52 G CA 1.230 46.254 45.100 -0.127 0.000 0.767 52 G HN 0.491 nan 8.290 nan 0.000 0.552 53 K N -0.233 120.130 120.400 -0.061 0.000 2.025 53 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 53 K C 2.285 178.893 176.600 0.013 0.000 1.049 53 K CA 1.594 57.874 56.287 -0.011 0.000 0.933 53 K CB -0.359 32.138 32.500 -0.005 0.000 0.714 53 K HN 0.419 nan 8.250 nan 0.000 0.438 54 H N -0.157 118.872 119.070 -0.067 0.000 2.321 54 H HA -0.133 4.423 4.556 0.000 0.000 0.300 54 H C 1.641 177.061 175.328 0.154 0.000 1.087 54 H CA 2.218 58.275 56.048 0.014 0.000 1.319 54 H CB -0.264 29.500 29.762 0.003 0.000 1.379 54 H HN 0.175 nan 8.280 nan 0.000 0.501 55 F N -0.200 119.546 119.950 -0.340 0.000 2.134 55 F HA -0.086 4.438 4.527 -0.004 0.000 0.299 55 F C 2.483 178.193 175.800 -0.150 0.000 1.097 55 F CA 0.862 58.599 58.000 -0.439 0.000 1.264 55 F CB -1.226 37.530 39.000 -0.407 0.000 1.001 55 F HN 0.264 nan 8.300 nan 0.000 0.479 56 L N 0.419 121.712 121.223 0.116 0.000 2.056 56 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 56 L C 1.936 178.833 176.870 0.046 0.000 1.078 56 L CA 1.774 56.672 54.840 0.097 0.000 0.749 56 L CB -0.968 41.138 42.059 0.079 0.000 0.901 56 L HN 0.079 nan 8.230 nan 0.000 0.433 57 N N -0.854 117.847 118.700 0.001 0.000 2.069 57 N HA -0.256 4.483 4.740 -0.001 0.000 0.191 57 N C 1.748 177.227 175.510 -0.050 0.000 1.031 57 N CA 1.421 54.462 53.050 -0.015 0.000 0.852 57 N CB -0.136 38.352 38.487 0.002 0.000 1.018 57 N HN 0.463 nan 8.380 nan 0.000 0.423 58 E N 1.099 121.231 120.200 -0.113 0.000 2.106 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 58 E C 1.867 178.421 176.600 -0.078 0.000 0.984 58 E CA 0.933 57.255 56.400 -0.130 0.000 0.806 58 E CB 0.163 29.790 29.700 -0.123 0.000 0.750 58 E HN 0.386 nan 8.360 nan 0.000 0.458 59 Q N 0.017 119.846 119.800 0.048 0.000 2.084 59 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 59 Q C 2.227 178.303 176.000 0.127 0.000 0.978 59 Q CA 1.526 57.437 55.803 0.180 0.000 0.844 59 Q CB -0.001 28.903 28.738 0.277 0.000 0.898 59 Q HN 0.339 nan 8.270 nan 0.000 0.426 60 Q N 0.022 119.847 119.800 0.042 0.000 2.084 60 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 60 Q C 2.103 178.067 176.000 -0.060 0.000 0.978 60 Q CA 0.966 56.765 55.803 -0.008 0.000 0.844 60 Q CB -0.117 28.617 28.738 -0.008 0.000 0.898 60 Q HN 0.248 nan 8.270 nan 0.000 0.426 61 L N 0.355 121.517 121.223 -0.102 0.000 2.042 61 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 61 L C 2.096 178.836 176.870 -0.216 0.000 1.076 61 L CA 1.760 56.494 54.840 -0.176 0.000 0.749 61 L CB -0.295 41.606 42.059 -0.263 0.000 0.893 61 L HN 0.274 nan 8.230 nan 0.000 0.432 62 M N -1.537 117.934 119.600 -0.215 0.000 2.117 62 M HA -0.263 4.217 4.480 -0.001 0.000 0.262 62 M C 2.286 178.562 176.300 -0.039 0.000 1.065 62 M CA 1.812 57.026 55.300 -0.142 0.000 1.114 62 M CB -0.395 32.245 32.600 0.066 0.000 1.361 62 M HN 0.340 nan 8.290 nan 0.000 0.408 63 Q N -0.093 119.648 119.800 -0.099 0.000 2.170 63 Q HA -0.123 4.217 4.340 -0.001 0.000 0.203 63 Q C 2.126 178.065 176.000 -0.103 0.000 0.976 63 Q CA 1.509 57.200 55.803 -0.187 0.000 0.858 63 Q CB -0.287 28.311 28.738 -0.235 0.000 0.907 63 Q HN 0.581 nan 8.270 nan 0.000 0.433 64 A N 0.041 122.815 122.820 -0.077 0.000 2.070 64 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 64 A C 1.818 179.383 177.584 -0.031 0.000 1.159 64 A CA 1.406 53.412 52.037 -0.051 0.000 0.656 64 A CB 0.048 19.019 19.000 -0.048 0.000 0.800 64 A HN 0.175 nan 8.150 nan 0.000 0.453 65 S N -0.973 114.715 115.700 -0.020 0.000 2.650 65 S HA 0.217 4.687 4.470 -0.001 0.000 0.240 65 S C -0.096 174.529 174.600 0.042 0.000 1.007 65 S CA -0.260 57.950 58.200 0.015 0.000 0.984 65 S CB 0.133 63.347 63.200 0.024 0.000 0.910 65 S HN 0.596 nan 8.310 nan 0.000 0.509 66 Q N 0.646 120.456 119.800 0.016 0.000 2.439 66 Q HA -0.247 4.093 4.340 -0.001 0.000 0.325 66 Q C -0.496 175.552 176.000 0.080 0.000 1.372 66 Q CA 0.327 56.134 55.803 0.007 0.000 0.909 66 Q CB -1.730 27.004 28.738 -0.007 0.000 1.167 66 Q HN 0.777 nan 8.270 nan 0.000 0.418 67 Y N -0.597 119.691 120.300 -0.019 0.000 2.805 67 Y HA 0.026 4.575 4.550 -0.001 0.000 0.331 67 Y C 1.427 177.377 175.900 0.083 0.000 1.241 67 Y CA 0.586 58.713 58.100 0.045 0.000 1.546 67 Y CB 0.522 39.019 38.460 0.062 0.000 1.248 67 Y HN 0.371 nan 8.280 nan 0.000 0.559 68 A N 4.392 127.022 122.820 -0.317 0.000 1.972 68 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 68 A C 1.971 179.294 177.584 -0.436 0.000 1.169 68 A CA 1.588 53.438 52.037 -0.312 0.000 0.635 68 A CB -0.990 17.881 19.000 -0.215 0.000 0.810 68 A HN 1.031 nan 8.150 nan 0.000 0.446 69 G N -2.646 105.573 108.800 -0.969 0.000 3.371 69 G HA2 0.193 4.153 3.960 -0.001 0.000 0.248 69 G HA3 0.193 4.153 3.960 -0.001 0.000 0.248 69 G C 0.890 175.763 174.900 -0.046 0.000 1.161 69 G CA 0.432 45.219 45.100 -0.521 0.000 0.796 69 G HN 0.544 nan 8.290 nan 0.000 0.539 70 Y N 1.804 122.064 120.300 -0.066 0.000 2.070 70 Y HA -0.116 4.435 4.550 0.001 0.000 0.280 70 Y C 2.749 178.717 175.900 0.112 0.000 1.148 70 Y CA 2.147 60.349 58.100 0.170 0.000 1.125 70 Y CB -0.170 38.367 38.460 0.127 0.000 0.975 70 Y HN 0.232 nan 8.280 nan 0.000 0.492 71 A N 0.257 123.091 122.820 0.023 0.000 1.940 71 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 71 A C 1.890 179.421 177.584 -0.089 0.000 1.176 71 A CA 2.133 54.127 52.037 -0.071 0.000 0.631 71 A CB -0.749 18.296 19.000 0.076 0.000 0.814 71 A HN 0.683 nan 8.150 nan 0.000 0.446 72 E N -1.513 118.667 120.200 -0.033 0.000 2.107 72 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 72 E C 1.860 178.444 176.600 -0.027 0.000 0.982 72 E CA 1.307 57.696 56.400 -0.019 0.000 0.809 72 E CB -0.374 29.321 29.700 -0.009 0.000 0.756 72 E HN 0.895 nan 8.360 nan 0.000 0.459 73 H N 0.538 119.529 119.070 -0.132 0.000 2.333 73 H HA 0.038 4.595 4.556 0.003 0.000 0.302 73 H C 2.038 177.124 175.328 -0.405 0.000 1.075 73 H CA 1.399 57.325 56.048 -0.203 0.000 1.348 73 H CB 0.293 29.998 29.762 -0.093 0.000 1.393 73 H HN -0.055 nan 8.280 nan 0.000 0.509 74 K N 0.547 120.771 120.400 -0.293 0.000 2.097 74 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 74 K C 2.196 178.730 176.600 -0.110 0.000 1.049 74 K CA 1.605 57.708 56.287 -0.307 0.000 0.933 74 K CB 0.046 32.236 32.500 -0.517 0.000 0.717 74 K HN 0.019 nan 8.250 nan 0.000 0.442 75 K N 1.106 121.458 120.400 -0.080 0.000 2.097 75 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 75 K C 1.714 178.357 176.600 0.072 0.000 1.049 75 K CA 1.629 57.921 56.287 0.009 0.000 0.933 75 K CB -0.608 31.896 32.500 0.007 0.000 0.717 75 K HN 0.225 nan 8.250 nan 0.000 0.442 76 A N 0.398 123.263 122.820 0.074 0.000 1.865 76 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 76 A C 2.116 179.872 177.584 0.286 0.000 1.191 76 A CA 2.019 54.181 52.037 0.209 0.000 0.623 76 A CB -1.127 17.980 19.000 0.179 0.000 0.826 76 A HN 0.645 nan 8.150 nan 0.000 0.444 77 H N -0.733 118.331 119.070 -0.010 0.000 2.319 77 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 77 H C 1.591 176.943 175.328 0.040 0.000 1.092 77 H CA 0.984 56.810 56.048 -0.370 0.000 1.302 77 H CB 0.010 29.377 29.762 -0.659 0.000 1.373 77 H HN 0.442 nan 8.280 nan 0.000 0.497 78 D N 0.266 120.793 120.400 0.212 0.000 2.218 78 D HA -0.116 4.524 4.640 -0.001 0.000 0.204 78 D C 1.573 177.984 176.300 0.184 0.000 0.976 78 D CA 0.878 54.991 54.000 0.188 0.000 0.853 78 D CB -0.260 40.613 40.800 0.122 0.000 0.939 78 D HN 0.408 nan 8.370 nan 0.000 0.481 79 D N -0.371 120.147 120.400 0.197 0.000 2.123 79 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 79 D C 1.760 178.171 176.300 0.186 0.000 0.976 79 D CA 0.309 54.431 54.000 0.203 0.000 0.831 79 D CB -0.388 40.550 40.800 0.230 0.000 0.974 79 D HN 0.154 nan 8.370 nan 0.000 0.469 80 F N 1.550 121.468 119.950 -0.054 0.000 2.113 80 F HA -0.140 4.385 4.527 -0.002 0.000 0.297 80 F C 2.102 177.836 175.800 -0.110 0.000 1.103 80 F CA 0.792 58.594 58.000 -0.330 0.000 1.248 80 F CB -0.173 38.202 39.000 -1.042 0.000 0.999 80 F HN -0.166 nan 8.300 nan 0.000 0.475 81 I N 0.234 120.816 120.570 0.020 0.000 2.118 81 I HA -0.379 3.791 4.170 -0.001 0.000 0.241 81 I C 2.495 178.536 176.117 -0.127 0.000 1.070 81 I CA 2.198 63.459 61.300 -0.065 0.000 1.327 81 I CB -1.655 36.411 38.000 0.110 0.000 1.034 81 I HN 0.269 nan 8.210 nan 0.000 0.405 82 H N 1.710 120.727 119.070 -0.087 0.000 2.353 82 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 82 H C 2.117 177.374 175.328 -0.118 0.000 1.103 82 H CA 1.858 57.861 56.048 -0.074 0.000 1.293 82 H CB 0.121 29.867 29.762 -0.025 0.000 1.372 82 H HN 0.024 nan 8.280 nan 0.000 0.501 83 K N 0.265 120.494 120.400 -0.285 0.000 2.097 83 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 83 K C 2.439 178.882 176.600 -0.261 0.000 1.049 83 K CA 1.043 57.149 56.287 -0.302 0.000 0.933 83 K CB -0.462 31.891 32.500 -0.245 0.000 0.717 83 K HN 0.402 nan 8.250 nan 0.000 0.442 84 L N 0.816 121.789 121.223 -0.417 0.000 2.156 84 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 84 L C 1.439 178.171 176.870 -0.230 0.000 1.095 84 L CA 0.918 55.529 54.840 -0.381 0.000 0.770 84 L CB -0.275 41.438 42.059 -0.578 0.000 0.914 84 L HN 0.058 nan 8.230 nan 0.000 0.439 85 D N -0.667 119.592 120.400 -0.234 0.000 2.317 85 D HA -0.061 4.579 4.640 -0.001 0.000 0.211 85 D C 1.320 177.527 176.300 -0.156 0.000 0.966 85 D CA 1.071 54.971 54.000 -0.166 0.000 0.876 85 D CB 0.195 40.922 40.800 -0.122 0.000 0.927 85 D HN 0.328 nan 8.370 nan 0.000 0.519 86 T N -2.785 111.640 114.554 -0.214 0.000 3.374 86 T HA 0.053 4.402 4.350 -0.001 0.000 0.267 86 T C 0.243 174.914 174.700 -0.048 0.000 0.996 86 T CA -0.798 61.203 62.100 -0.164 0.000 0.977 86 T CB -0.599 68.090 68.868 -0.298 0.000 1.149 86 T HN 0.133 nan 8.240 nan 0.000 0.517 87 W N 3.490 124.668 121.300 -0.205 0.000 2.377 87 W HA 0.045 4.705 4.660 0.001 0.000 0.341 87 W C -0.323 176.118 176.519 -0.130 0.000 1.240 87 W CA 0.330 57.572 57.345 -0.172 0.000 1.311 87 W CB 0.693 30.069 29.460 -0.139 0.000 1.175 87 W HN 0.577 nan 8.180 nan 0.000 0.571 88 D N 1.839 121.870 120.400 -0.615 0.000 2.500 88 D HA 0.162 4.801 4.640 -0.001 0.000 0.217 88 D C 1.307 177.089 176.300 -0.864 0.000 1.159 88 D CA 0.388 54.030 54.000 -0.597 0.000 0.828 88 D CB 0.168 40.727 40.800 -0.401 0.000 1.039 88 D HN 0.668 nan 8.370 nan 0.000 0.512 89 G N 0.817 108.591 108.800 -1.710 0.000 2.157 89 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 89 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 89 G C -0.188 174.199 174.900 -0.856 0.000 0.979 89 G CA 0.067 44.470 45.100 -1.161 0.000 0.650 89 G HN 0.454 nan 8.290 nan 0.000 0.529 90 D N 0.984 120.740 120.400 -1.074 0.000 2.455 90 D HA 0.427 5.066 4.640 -0.001 0.000 0.234 90 D C 1.658 177.890 176.300 -0.112 0.000 1.224 90 D CA 0.065 53.809 54.000 -0.427 0.000 0.999 90 D CB 0.566 41.202 40.800 -0.274 0.000 1.072 90 D HN 0.085 nan 8.370 nan 0.000 0.514 91 V N 2.698 122.647 119.914 0.058 0.000 2.809 91 V HA -0.148 3.972 4.120 -0.001 0.000 0.256 91 V C 2.260 178.437 176.094 0.138 0.000 1.080 91 V CA 1.542 63.992 62.300 0.251 0.000 1.102 91 V CB -0.351 31.585 31.823 0.188 0.000 0.705 91 V HN 0.497 nan 8.190 nan 0.000 0.475 92 T N -0.945 113.669 114.554 0.100 0.000 2.896 92 T HA -0.137 4.213 4.350 -0.001 0.000 0.263 92 T C 1.717 176.480 174.700 0.105 0.000 1.050 92 T CA 1.357 63.497 62.100 0.067 0.000 1.140 92 T CB -0.303 68.599 68.868 0.056 0.000 0.877 92 T HN 0.555 nan 8.240 nan 0.000 0.457 93 Y N 2.401 122.760 120.300 0.099 0.000 2.128 93 Y HA -0.137 4.413 4.550 -0.001 0.000 0.284 93 Y C 2.546 178.611 175.900 0.275 0.000 1.154 93 Y CA 1.334 59.536 58.100 0.171 0.000 1.149 93 Y CB -0.603 37.950 38.460 0.155 0.000 0.976 93 Y HN 0.180 nan 8.280 nan 0.000 0.505 94 A N 0.407 123.421 122.820 0.324 0.000 1.898 94 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 94 A C 2.189 179.825 177.584 0.086 0.000 1.181 94 A CA 1.857 54.107 52.037 0.355 0.000 0.620 94 A CB -0.575 18.729 19.000 0.507 0.000 0.819 94 A HN 0.535 nan 8.150 nan 0.000 0.442 95 K N -0.599 119.755 120.400 -0.076 0.000 2.103 95 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 95 K C 1.895 178.502 176.600 0.012 0.000 1.048 95 K CA 1.678 57.802 56.287 -0.272 0.000 0.930 95 K CB -0.250 31.956 32.500 -0.489 0.000 0.716 95 K HN 0.503 nan 8.250 nan 0.000 0.444 96 N N -0.096 118.593 118.700 -0.019 0.000 2.109 96 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 96 N C 1.353 176.811 175.510 -0.087 0.000 1.034 96 N CA 0.943 53.978 53.050 -0.024 0.000 0.846 96 N CB -0.137 38.311 38.487 -0.065 0.000 1.010 96 N HN 0.254 nan 8.380 nan 0.000 0.425 97 W N 1.028 122.116 121.300 -0.354 0.000 2.315 97 W HA -0.214 4.444 4.660 -0.003 0.000 0.323 97 W C 2.039 178.371 176.519 -0.311 0.000 1.233 97 W CA 1.397 58.501 57.345 -0.401 0.000 1.267 97 W CB -0.728 28.387 29.460 -0.574 0.000 1.160 97 W HN 0.164 nan 8.180 nan 0.000 0.474 98 L N 0.181 121.399 121.223 -0.009 0.000 2.017 98 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 98 L C 2.308 179.011 176.870 -0.279 0.000 1.073 98 L CA 2.125 56.867 54.840 -0.165 0.000 0.745 98 L CB -1.317 40.621 42.059 -0.202 0.000 0.894 98 L HN -0.013 nan 8.230 nan 0.000 0.432 99 V N 0.187 120.016 119.914 -0.142 0.000 2.287 99 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 99 V C 2.307 178.318 176.094 -0.139 0.000 1.053 99 V CA 2.298 64.611 62.300 0.022 0.000 1.027 99 V CB -0.896 31.054 31.823 0.211 0.000 0.646 99 V HN 0.532 nan 8.190 nan 0.000 0.447 100 N N -0.905 117.684 118.700 -0.185 0.000 2.106 100 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 100 N C 1.800 177.053 175.510 -0.428 0.000 1.029 100 N CA 1.440 54.361 53.050 -0.215 0.000 0.848 100 N CB -0.394 38.026 38.487 -0.113 0.000 1.007 100 N HN 0.663 nan 8.380 nan 0.000 0.423 101 H N 0.543 119.176 119.070 -0.729 0.000 2.289 101 H HA -0.036 4.519 4.556 -0.002 0.000 0.296 101 H C 1.798 176.824 175.328 -0.503 0.000 1.091 101 H CA 1.900 57.471 56.048 -0.796 0.000 1.274 101 H CB -0.259 28.716 29.762 -1.313 0.000 1.364 101 H HN 0.166 nan 8.280 nan 0.000 0.490 102 I N 0.190 120.530 120.570 -0.383 0.000 2.142 102 I HA -0.264 3.906 4.170 -0.001 0.000 0.240 102 I C 2.295 177.980 176.117 -0.721 0.000 1.078 102 I CA 1.678 62.758 61.300 -0.365 0.000 1.343 102 I CB -0.308 37.576 38.000 -0.192 0.000 1.046 102 I HN 0.228 nan 8.210 nan 0.000 0.405 103 K N -0.122 119.685 120.400 -0.988 0.000 2.439 103 K HA -0.099 4.220 4.320 -0.001 0.000 0.197 103 K C 1.850 177.906 176.600 -0.907 0.000 1.041 103 K CA 1.653 57.012 56.287 -1.547 0.000 0.970 103 K CB -0.018 31.274 32.500 -2.014 0.000 0.773 103 K HN 0.591 nan 8.250 nan 0.000 0.479 104 T N -2.094 112.120 114.554 -0.568 0.000 3.238 104 T HA 0.103 4.453 4.350 -0.001 0.000 0.242 104 T C 1.762 176.287 174.700 -0.292 0.000 0.980 104 T CA -0.268 61.664 62.100 -0.279 0.000 1.235 104 T CB -0.065 68.724 68.868 -0.132 0.000 1.069 104 T HN -0.164 nan 8.240 nan 0.000 0.407 105 I N 2.322 122.614 120.570 -0.464 0.000 2.233 105 I HA 0.022 4.192 4.170 -0.001 0.000 0.243 105 I C 2.075 177.916 176.117 -0.462 0.000 1.093 105 I CA 1.478 62.446 61.300 -0.554 0.000 1.380 105 I CB -1.259 36.167 38.000 -0.957 0.000 1.067 105 I HN 0.241 nan 8.210 nan 0.000 0.413 106 D N 0.841 120.944 120.400 -0.495 0.000 2.117 106 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 106 D C 2.260 178.261 176.300 -0.497 0.000 0.982 106 D CA 1.078 54.821 54.000 -0.429 0.000 0.828 106 D CB -0.351 40.447 40.800 -0.003 0.000 0.967 106 D HN 0.258 nan 8.370 nan 0.000 0.464 107 F N 0.734 120.448 119.950 -0.392 0.000 2.333 107 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 107 F C 2.317 178.010 175.800 -0.179 0.000 1.083 107 F CA 0.353 58.210 58.000 -0.237 0.000 1.395 107 F CB 0.124 39.028 39.000 -0.160 0.000 1.056 107 F HN -0.076 nan 8.300 nan 0.000 0.529 108 K N 0.624 121.018 120.400 -0.010 0.000 2.148 108 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 108 K C 1.697 178.390 176.600 0.154 0.000 1.050 108 K CA 1.422 57.755 56.287 0.078 0.000 0.942 108 K CB -0.193 32.370 32.500 0.103 0.000 0.724 108 K HN 0.433 nan 8.250 nan 0.000 0.446 109 Y N 0.033 120.413 120.300 0.132 0.000 2.546 109 Y HA 0.235 4.789 4.550 0.005 0.000 0.287 109 Y C -0.063 175.856 175.900 0.032 0.000 1.158 109 Y CA -0.584 57.470 58.100 -0.076 0.000 1.307 109 Y CB -0.789 37.311 38.460 -0.600 0.000 1.036 109 Y HN -0.228 nan 8.280 nan 0.000 0.532 110 R N 1.171 121.872 120.500 0.334 0.000 2.585 110 R HA 0.211 4.550 4.340 -0.001 0.000 0.275 110 R C 1.401 177.893 176.300 0.319 0.000 1.018 110 R CA 1.099 57.470 56.100 0.451 0.000 1.072 110 R CB -0.163 30.294 30.300 0.261 0.000 0.953 110 R HN 0.710 nan 8.270 nan 0.000 0.419 111 G N 2.237 111.239 108.800 0.337 0.000 2.212 111 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.266 111 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.266 111 G C 0.695 175.712 174.900 0.194 0.000 0.978 111 G CA 0.731 45.949 45.100 0.197 0.000 0.632 111 G HN 0.621 nan 8.290 nan 0.000 0.537 112 K N -0.358 120.176 120.400 0.223 0.000 2.373 112 K HA 0.494 4.813 4.320 -0.001 0.000 0.200 112 K C 1.095 177.767 176.600 0.121 0.000 1.054 112 K CA 0.702 57.106 56.287 0.195 0.000 1.065 112 K CB 0.673 33.361 32.500 0.314 0.000 0.886 112 K HN 0.741 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.599 120.570 0.048 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 113 I CA 0.000 61.249 61.300 -0.086 0.000 1.566 113 I CB 0.000 37.737 38.000 -0.439 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494