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_A 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 -0.000 0.000 0.244 1 G C 0.000 174.585 174.900 -0.525 0.000 0.946 1 G CA 0.000 44.847 45.100 -0.421 0.000 0.502 2 F N 2.312 122.228 119.950 -0.056 0.000 2.377 2 F HA 0.604 5.132 4.527 0.001 0.000 0.328 2 F C -1.271 174.529 175.800 -0.001 0.000 1.094 2 F CA -2.185 55.782 58.000 -0.055 0.000 1.093 2 F CB 0.975 39.913 39.000 -0.103 0.000 1.214 2 F HN 0.218 nan 8.300 nan 0.000 0.518 3 P HA 0.070 nan 4.420 nan 0.000 0.268 3 P C -0.624 176.805 177.300 0.215 0.000 1.205 3 P CA -0.056 63.128 63.100 0.141 0.000 0.771 3 P CB 0.527 32.287 31.700 0.099 0.000 0.858 4 I N 4.443 125.137 120.570 0.207 0.000 2.312 4 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 4 I C -1.820 174.463 176.117 0.277 0.000 1.031 4 I CA -3.227 58.247 61.300 0.290 0.000 1.293 4 I CB -0.325 37.823 38.000 0.246 0.000 1.403 4 I HN 0.207 nan 8.210 nan 0.000 0.484 5 P HA 0.129 nan 4.420 nan 0.000 0.267 5 P C -0.451 176.993 177.300 0.239 0.000 1.200 5 P CA 0.025 63.237 63.100 0.186 0.000 0.772 5 P CB 0.987 32.722 31.700 0.059 0.000 0.855 6 D N 2.012 122.503 120.400 0.152 0.000 2.602 6 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 6 D C -2.060 174.294 176.300 0.090 0.000 1.325 6 D CA -1.279 52.805 54.000 0.140 0.000 0.952 6 D CB 1.557 42.428 40.800 0.118 0.000 1.317 6 D HN 0.281 nan 8.370 nan 0.000 0.577 7 P HA 0.041 nan 4.420 nan 0.000 0.270 7 P C -0.541 176.861 177.300 0.170 0.000 1.223 7 P CA -0.249 62.925 63.100 0.124 0.000 0.785 7 P CB 0.630 32.384 31.700 0.090 0.000 0.923 8 Y N 1.182 121.538 120.300 0.092 0.000 2.530 8 Y HA 0.265 4.814 4.550 -0.000 0.000 0.340 8 Y C -0.312 175.704 175.900 0.194 0.000 1.247 8 Y CA -0.034 58.159 58.100 0.156 0.000 1.727 8 Y CB -0.412 38.138 38.460 0.150 0.000 1.613 8 Y HN 0.309 nan 8.280 nan 0.000 0.464 9 C N 3.284 122.536 119.300 -0.081 0.000 2.994 9 C HA 0.214 4.674 4.460 -0.000 0.000 0.304 9 C C -0.644 173.942 174.990 -0.673 0.000 1.273 9 C CA -1.521 57.384 59.018 -0.188 0.000 1.537 9 C CB 0.647 28.356 27.740 -0.052 0.000 2.001 9 C HN 0.914 nan 8.230 nan 0.000 0.471 10 W N 2.838 123.476 121.300 -1.105 0.000 2.170 10 W HA 0.400 5.062 4.660 0.003 0.000 0.342 10 W C -0.051 176.109 176.519 -0.598 0.000 1.294 10 W CA 1.005 57.516 57.345 -1.390 0.000 1.246 10 W CB 0.484 29.410 29.460 -0.890 0.000 1.156 10 W HN 0.843 nan 8.180 nan 0.000 0.572 11 D N 3.035 122.914 120.400 -0.869 0.000 2.566 11 D HA 0.186 4.825 4.640 -0.000 0.000 0.254 11 D C 0.735 176.325 176.300 -1.183 0.000 1.090 11 D CA -0.532 53.109 54.000 -0.598 0.000 1.034 11 D CB 0.539 41.175 40.800 -0.274 0.000 1.434 11 D HN 0.459 nan 8.370 nan 0.000 0.509 12 I N -1.542 118.618 120.570 -0.683 0.000 3.083 12 I HA -0.062 4.108 4.170 -0.000 0.000 0.273 12 I C 1.421 177.277 176.117 -0.435 0.000 1.297 12 I CA 0.973 61.930 61.300 -0.572 0.000 1.452 12 I CB -0.446 37.467 38.000 -0.146 0.000 1.078 12 I HN 0.346 nan 8.210 nan 0.000 0.484 13 S N 1.074 116.518 115.700 -0.427 0.000 2.447 13 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 13 S C 1.471 175.789 174.600 -0.470 0.000 1.006 13 S CA 0.647 58.609 58.200 -0.396 0.000 0.957 13 S CB -0.941 61.997 63.200 -0.436 0.000 0.773 13 S HN 0.578 nan 8.310 nan 0.000 0.507 14 F N 1.672 121.338 119.950 -0.472 0.000 2.797 14 F HA 0.379 4.905 4.527 -0.001 0.000 0.302 14 F C 1.405 177.253 175.800 0.079 0.000 1.130 14 F CA -0.521 57.331 58.000 -0.246 0.000 1.387 14 F CB -0.043 38.599 39.000 -0.596 0.000 1.107 14 F HN -0.074 nan 8.300 nan 0.000 0.577 15 R N 0.541 121.023 120.500 -0.028 0.000 2.538 15 R HA -0.009 4.331 4.340 -0.000 0.000 0.282 15 R C 1.509 177.571 176.300 -0.397 0.000 1.009 15 R CA 0.921 56.943 56.100 -0.130 0.000 1.063 15 R CB 0.487 30.457 30.300 -0.550 0.000 0.945 15 R HN 0.213 nan 8.270 nan 0.000 0.414 16 T N -0.249 114.191 114.554 -0.191 0.000 3.014 16 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 16 T C 0.582 175.181 174.700 -0.169 0.000 1.060 16 T CA -0.064 61.988 62.100 -0.079 0.000 1.040 16 T CB 0.206 69.354 68.868 0.468 0.000 0.971 16 T HN 0.655 nan 8.240 nan 0.000 0.497 17 F N -1.080 118.903 119.950 0.054 0.000 2.544 17 F HA -0.125 4.401 4.527 -0.002 0.000 0.389 17 F C -0.457 175.180 175.800 -0.271 0.000 0.588 17 F CA -0.362 57.555 58.000 -0.138 0.000 1.461 17 F CB -2.438 36.411 39.000 -0.251 0.000 1.995 17 F HN 0.332 nan 8.300 nan 0.000 0.282 18 Y N 0.906 121.290 120.300 0.140 0.000 2.504 18 Y HA 0.407 4.955 4.550 -0.003 0.000 0.339 18 Y C 1.624 177.549 175.900 0.042 0.000 0.974 18 Y CA -0.173 57.987 58.100 0.099 0.000 1.232 18 Y CB 1.018 39.538 38.460 0.102 0.000 1.108 18 Y HN 0.192 nan 8.280 nan 0.000 0.509 19 T N 0.193 114.822 114.554 0.125 0.000 2.720 19 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 19 T C 1.892 176.602 174.700 0.017 0.000 1.037 19 T CA 1.421 63.549 62.100 0.046 0.000 1.144 19 T CB -0.057 68.826 68.868 0.025 0.000 0.864 19 T HN 0.664 nan 8.240 nan 0.000 0.444 20 I N 1.319 121.914 120.570 0.042 0.000 2.226 20 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 20 I C 2.374 178.481 176.117 -0.017 0.000 1.100 20 I CA 1.208 62.512 61.300 0.008 0.000 1.374 20 I CB -0.673 37.342 38.000 0.026 0.000 1.057 20 I HN 0.208 nan 8.210 nan 0.000 0.413 21 V N 1.703 121.625 119.914 0.013 0.000 2.261 21 V HA -0.292 3.827 4.120 -0.000 0.000 0.246 21 V C 2.322 178.247 176.094 -0.282 0.000 1.047 21 V CA 2.271 64.523 62.300 -0.081 0.000 1.015 21 V CB -0.931 30.921 31.823 0.049 0.000 0.642 21 V HN 0.370 nan 8.190 nan 0.000 0.446 22 D N 0.183 120.520 120.400 -0.106 0.000 2.116 22 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 22 D C 1.914 177.995 176.300 -0.366 0.000 0.998 22 D CA 1.647 55.578 54.000 -0.116 0.000 0.836 22 D CB -0.454 40.332 40.800 -0.024 0.000 0.951 22 D HN 0.432 nan 8.370 nan 0.000 0.449 23 D N 0.658 120.882 120.400 -0.293 0.000 2.144 23 D HA -0.117 4.522 4.640 -0.000 0.000 0.199 23 D C 1.976 178.137 176.300 -0.232 0.000 0.984 23 D CA 0.726 54.551 54.000 -0.291 0.000 0.834 23 D CB -0.225 40.463 40.800 -0.186 0.000 0.955 23 D HN 0.423 nan 8.370 nan 0.000 0.465 24 E N -0.272 119.818 120.200 -0.184 0.000 2.072 24 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 24 E C 1.980 178.476 176.600 -0.173 0.000 0.985 24 E CA 0.630 56.940 56.400 -0.150 0.000 0.801 24 E CB -0.204 29.462 29.700 -0.058 0.000 0.750 24 E HN 0.567 nan 8.360 nan 0.000 0.452 25 H N 0.652 119.573 119.070 -0.247 0.000 2.422 25 H HA -0.080 4.477 4.556 0.002 0.000 0.298 25 H C 2.021 177.367 175.328 0.029 0.000 1.098 25 H CA 0.908 56.899 56.048 -0.095 0.000 1.315 25 H CB 0.141 30.023 29.762 0.199 0.000 1.382 25 H HN 0.006 nan 8.280 nan 0.000 0.523 26 K N 0.021 120.340 120.400 -0.135 0.000 2.103 26 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 26 K C 2.482 179.090 176.600 0.013 0.000 1.048 26 K CA 1.791 57.976 56.287 -0.169 0.000 0.930 26 K CB -0.125 32.104 32.500 -0.452 0.000 0.716 26 K HN 0.425 nan 8.250 nan 0.000 0.444 27 T N -0.336 114.201 114.554 -0.029 0.000 2.867 27 T HA -0.058 4.291 4.350 -0.000 0.000 0.268 27 T C 1.885 176.594 174.700 0.016 0.000 1.057 27 T CA 0.794 62.884 62.100 -0.017 0.000 1.136 27 T CB -0.259 68.581 68.868 -0.046 0.000 0.874 27 T HN 0.076 nan 8.240 nan 0.000 0.466 28 L N -1.219 120.023 121.223 0.030 0.000 2.095 28 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 28 L C 2.574 179.447 176.870 0.004 0.000 1.080 28 L CA 1.020 55.850 54.840 -0.016 0.000 0.759 28 L CB -0.694 41.326 42.059 -0.065 0.000 0.914 28 L HN 0.143 nan 8.230 nan 0.000 0.439 29 F N 1.007 120.945 119.950 -0.019 0.000 2.069 29 F HA -0.279 4.247 4.527 -0.002 0.000 0.298 29 F C 2.511 178.355 175.800 0.074 0.000 1.113 29 F CA 2.165 60.144 58.000 -0.035 0.000 1.214 29 F CB -0.689 38.182 39.000 -0.216 0.000 0.978 29 F HN 0.179 nan 8.300 nan 0.000 0.474 30 N N 0.101 118.926 118.700 0.209 0.000 2.069 30 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 30 N C 2.099 177.633 175.510 0.040 0.000 1.031 30 N CA 1.737 54.847 53.050 0.100 0.000 0.852 30 N CB -0.735 37.773 38.487 0.035 0.000 1.018 30 N HN 0.220 nan 8.380 nan 0.000 0.423 31 G N 0.365 109.170 108.800 0.009 0.000 2.440 31 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 31 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 31 G C 1.560 176.430 174.900 -0.049 0.000 1.154 31 G CA 0.924 45.992 45.100 -0.052 0.000 0.767 31 G HN 0.384 nan 8.290 nan 0.000 0.552 32 I N 0.005 120.595 120.570 0.033 0.000 2.286 32 I HA -0.074 4.095 4.170 -0.000 0.000 0.245 32 I C 2.580 178.717 176.117 0.034 0.000 1.104 32 I CA 0.518 61.834 61.300 0.028 0.000 1.397 32 I CB -0.239 37.802 38.000 0.069 0.000 1.072 32 I HN 0.185 nan 8.210 nan 0.000 0.417 33 L N 1.008 122.320 121.223 0.149 0.000 2.013 33 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 33 L C 2.373 179.237 176.870 -0.010 0.000 1.073 33 L CA 1.910 56.821 54.840 0.119 0.000 0.753 33 L CB -0.408 41.770 42.059 0.197 0.000 0.890 33 L HN 0.130 nan 8.230 nan 0.000 0.432 34 L N -1.159 119.988 121.223 -0.127 0.000 2.012 34 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 34 L C 2.570 179.319 176.870 -0.201 0.000 1.073 34 L CA 1.464 56.067 54.840 -0.394 0.000 0.748 34 L CB -0.640 40.958 42.059 -0.769 0.000 0.891 34 L HN 0.336 nan 8.230 nan 0.000 0.431 35 L N -0.288 120.896 121.223 -0.065 0.000 2.131 35 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 35 L C 2.880 179.828 176.870 0.131 0.000 1.092 35 L CA 1.511 56.405 54.840 0.090 0.000 0.759 35 L CB -0.499 41.575 42.059 0.024 0.000 0.903 35 L HN 0.423 nan 8.230 nan 0.000 0.435 36 S N -1.026 114.718 115.700 0.073 0.000 2.423 36 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 36 S C 1.809 176.456 174.600 0.078 0.000 1.014 36 S CA 0.821 59.063 58.200 0.069 0.000 0.965 36 S CB -0.182 63.033 63.200 0.025 0.000 0.785 36 S HN 0.499 nan 8.310 nan 0.000 0.495 37 Q N 0.963 120.811 119.800 0.079 0.000 2.096 37 Q HA 0.396 4.736 4.340 -0.000 0.000 0.197 37 Q C 0.514 176.600 176.000 0.143 0.000 0.964 37 Q CA 0.997 56.858 55.803 0.096 0.000 0.838 37 Q CB 0.058 28.843 28.738 0.079 0.000 0.906 37 Q HN 0.707 nan 8.270 nan 0.000 0.444 38 A N 1.102 124.053 122.820 0.219 0.000 2.513 38 A HA 0.179 4.499 4.320 -0.000 0.000 0.285 38 A C -1.761 175.958 177.584 0.225 0.000 1.047 38 A CA -0.743 51.407 52.037 0.188 0.000 0.864 38 A CB 0.996 20.071 19.000 0.125 0.000 1.373 38 A HN 0.015 nan 8.150 nan 0.000 0.403 39 D N 3.091 123.587 120.400 0.161 0.000 2.498 39 D HA 0.165 4.805 4.640 -0.000 0.000 0.229 39 D C 0.315 176.681 176.300 0.110 0.000 1.188 39 D CA 0.485 54.601 54.000 0.193 0.000 1.028 39 D CB -0.164 40.781 40.800 0.242 0.000 1.087 39 D HN 0.683 nan 8.370 nan 0.000 0.510 40 N N 0.282 118.997 118.700 0.025 0.000 2.966 40 N HA 0.474 5.213 4.740 -0.000 0.000 0.314 40 N C 0.615 176.090 175.510 -0.058 0.000 1.397 40 N CA -0.878 52.142 53.050 -0.050 0.000 0.776 40 N CB 1.004 39.400 38.487 -0.152 0.000 1.576 40 N HN 0.011 nan 8.380 nan 0.000 0.592 41 A N 0.143 122.923 122.820 -0.066 0.000 1.898 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 41 A C 1.569 179.109 177.584 -0.072 0.000 1.181 41 A CA 1.481 53.483 52.037 -0.060 0.000 0.620 41 A CB -0.690 18.283 19.000 -0.046 0.000 0.819 41 A HN 0.760 nan 8.150 nan 0.000 0.442 42 D N -0.572 119.770 120.400 -0.096 0.000 2.092 42 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 42 D C 1.704 178.020 176.300 0.028 0.000 0.994 42 D CA 1.693 55.657 54.000 -0.060 0.000 0.828 42 D CB -0.564 40.180 40.800 -0.093 0.000 0.963 42 D HN 0.744 nan 8.370 nan 0.000 0.450 43 H N -0.241 118.788 119.070 -0.067 0.000 2.353 43 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 43 H C 2.176 177.409 175.328 -0.158 0.000 1.090 43 H CA 0.311 56.305 56.048 -0.089 0.000 1.327 43 H CB 0.081 29.803 29.762 -0.066 0.000 1.383 43 H HN 0.018 nan 8.280 nan 0.000 0.508 44 L N 1.354 122.531 121.223 -0.077 0.000 2.017 44 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 44 L C 1.608 178.365 176.870 -0.187 0.000 1.073 44 L CA 1.703 56.391 54.840 -0.254 0.000 0.745 44 L CB -0.653 41.205 42.059 -0.336 0.000 0.894 44 L HN 0.222 nan 8.230 nan 0.000 0.432 45 N N -0.909 117.722 118.700 -0.116 0.000 2.060 45 N HA -0.287 4.452 4.740 -0.000 0.000 0.195 45 N C 1.754 177.211 175.510 -0.088 0.000 1.028 45 N CA 1.363 54.357 53.050 -0.093 0.000 0.861 45 N CB -0.133 38.318 38.487 -0.059 0.000 1.029 45 N HN 0.376 nan 8.380 nan 0.000 0.428 46 E N 1.093 121.255 120.200 -0.062 0.000 2.038 46 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 46 E C 1.837 178.384 176.600 -0.089 0.000 1.000 46 E CA 0.787 57.154 56.400 -0.056 0.000 0.803 46 E CB -0.334 29.351 29.700 -0.024 0.000 0.750 46 E HN 0.223 nan 8.360 nan 0.000 0.448 47 L N 0.555 121.705 121.223 -0.123 0.000 2.017 47 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 47 L C 2.349 179.116 176.870 -0.172 0.000 1.073 47 L CA 1.933 56.684 54.840 -0.149 0.000 0.745 47 L CB -0.646 41.290 42.059 -0.205 0.000 0.894 47 L HN 0.032 nan 8.230 nan 0.000 0.432 48 R N -0.051 120.331 120.500 -0.197 0.000 2.081 48 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 48 R C 2.542 178.753 176.300 -0.148 0.000 1.131 48 R CA 1.977 57.959 56.100 -0.197 0.000 0.960 48 R CB -0.585 29.600 30.300 -0.191 0.000 0.856 48 R HN 0.490 nan 8.270 nan 0.000 0.436 49 R N -0.646 119.787 120.500 -0.112 0.000 2.070 49 R HA -0.116 4.223 4.340 -0.000 0.000 0.233 49 R C 2.067 178.316 176.300 -0.086 0.000 1.137 49 R CA 1.978 58.028 56.100 -0.082 0.000 0.945 49 R CB -0.746 29.518 30.300 -0.060 0.000 0.845 49 R HN 0.356 nan 8.270 nan 0.000 0.430 50 C N 0.228 119.475 119.300 -0.089 0.000 2.425 50 C HA -0.052 4.407 4.460 -0.000 0.000 0.277 50 C C 2.680 177.600 174.990 -0.115 0.000 1.280 50 C CA 1.322 60.294 59.018 -0.077 0.000 1.744 50 C CB -0.870 26.829 27.740 -0.068 0.000 1.989 50 C HN 0.622 nan 8.230 nan 0.000 0.491 51 T N 0.445 114.875 114.554 -0.206 0.000 2.737 51 T HA -0.041 4.308 4.350 -0.000 0.000 0.265 51 T C 2.049 176.458 174.700 -0.485 0.000 1.038 51 T CA 1.754 63.586 62.100 -0.446 0.000 1.144 51 T CB -0.676 67.925 68.868 -0.445 0.000 0.866 51 T HN 0.665 nan 8.240 nan 0.000 0.434 52 G N 1.544 110.201 108.800 -0.238 0.000 2.440 52 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 52 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 52 G C 1.500 176.377 174.900 -0.039 0.000 1.154 52 G CA 1.123 46.166 45.100 -0.094 0.000 0.767 52 G HN 0.474 nan 8.290 nan 0.000 0.552 53 K N -0.169 120.207 120.400 -0.040 0.000 2.025 53 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 53 K C 2.268 178.890 176.600 0.037 0.000 1.049 53 K CA 1.578 57.868 56.287 0.005 0.000 0.933 53 K CB -0.361 32.141 32.500 0.003 0.000 0.714 53 K HN 0.422 nan 8.250 nan 0.000 0.438 54 H N 0.015 119.051 119.070 -0.057 0.000 2.293 54 H HA -0.141 4.414 4.556 -0.002 0.000 0.300 54 H C 1.713 177.130 175.328 0.147 0.000 1.082 54 H CA 2.267 58.324 56.048 0.015 0.000 1.308 54 H CB -0.330 29.430 29.762 -0.004 0.000 1.375 54 H HN 0.155 nan 8.280 nan 0.000 0.495 55 F N -0.072 119.692 119.950 -0.310 0.000 2.126 55 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 55 F C 2.543 178.251 175.800 -0.153 0.000 1.096 55 F CA 1.023 58.764 58.000 -0.432 0.000 1.255 55 F CB -1.283 37.505 39.000 -0.353 0.000 0.997 55 F HN 0.271 nan 8.300 nan 0.000 0.479 56 L N 0.387 121.683 121.223 0.120 0.000 2.056 56 L HA -0.158 4.181 4.340 -0.000 0.000 0.207 56 L C 1.902 178.800 176.870 0.046 0.000 1.078 56 L CA 1.746 56.644 54.840 0.097 0.000 0.749 56 L CB -0.949 41.158 42.059 0.079 0.000 0.901 56 L HN 0.098 nan 8.230 nan 0.000 0.433 57 N N -0.967 117.737 118.700 0.006 0.000 2.084 57 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 57 N C 1.712 177.187 175.510 -0.059 0.000 1.030 57 N CA 1.263 54.304 53.050 -0.014 0.000 0.849 57 N CB -0.142 38.350 38.487 0.008 0.000 1.012 57 N HN 0.445 nan 8.380 nan 0.000 0.423 58 E N 1.167 121.297 120.200 -0.117 0.000 2.150 58 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 58 E C 1.814 178.347 176.600 -0.111 0.000 0.985 58 E CA 0.901 57.210 56.400 -0.153 0.000 0.814 58 E CB 0.175 29.783 29.700 -0.152 0.000 0.752 58 E HN 0.403 nan 8.360 nan 0.000 0.466 59 Q N -0.002 119.817 119.800 0.032 0.000 2.084 59 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 59 Q C 2.254 178.329 176.000 0.126 0.000 0.978 59 Q CA 1.456 57.368 55.803 0.180 0.000 0.844 59 Q CB 0.004 28.920 28.738 0.296 0.000 0.898 59 Q HN 0.344 nan 8.270 nan 0.000 0.426 60 Q N 0.079 119.901 119.800 0.036 0.000 2.079 60 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 60 Q C 2.154 178.113 176.000 -0.069 0.000 0.974 60 Q CA 0.897 56.691 55.803 -0.016 0.000 0.840 60 Q CB -0.167 28.564 28.738 -0.013 0.000 0.898 60 Q HN 0.251 nan 8.270 nan 0.000 0.430 61 L N 0.617 121.770 121.223 -0.117 0.000 2.042 61 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 61 L C 2.137 178.878 176.870 -0.215 0.000 1.076 61 L CA 1.743 56.467 54.840 -0.194 0.000 0.749 61 L CB -0.373 41.507 42.059 -0.298 0.000 0.893 61 L HN 0.254 nan 8.230 nan 0.000 0.432 62 M N -1.503 117.975 119.600 -0.204 0.000 2.067 62 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 62 M C 2.277 178.571 176.300 -0.011 0.000 1.069 62 M CA 1.929 57.173 55.300 -0.094 0.000 1.117 62 M CB -0.471 32.207 32.600 0.130 0.000 1.334 62 M HN 0.326 nan 8.290 nan 0.000 0.407 63 Q N -0.117 119.626 119.800 -0.095 0.000 2.170 63 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 63 Q C 2.142 178.080 176.000 -0.103 0.000 0.976 63 Q CA 1.498 57.184 55.803 -0.196 0.000 0.858 63 Q CB -0.307 28.270 28.738 -0.269 0.000 0.907 63 Q HN 0.590 nan 8.270 nan 0.000 0.433 64 A N 0.149 122.923 122.820 -0.077 0.000 2.070 64 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 64 A C 1.856 179.424 177.584 -0.027 0.000 1.159 64 A CA 1.369 53.375 52.037 -0.051 0.000 0.656 64 A CB 0.055 19.026 19.000 -0.048 0.000 0.800 64 A HN 0.176 nan 8.150 nan 0.000 0.453 65 S N -0.842 114.850 115.700 -0.013 0.000 2.593 65 S HA 0.212 4.681 4.470 -0.000 0.000 0.236 65 S C -0.044 174.587 174.600 0.052 0.000 0.991 65 S CA -0.184 58.032 58.200 0.026 0.000 0.963 65 S CB 0.114 63.340 63.200 0.044 0.000 0.865 65 S HN 0.599 nan 8.310 nan 0.000 0.488 66 Q N 0.460 120.273 119.800 0.023 0.000 2.434 66 Q HA -0.253 4.087 4.340 -0.000 0.000 0.299 66 Q C -0.445 175.612 176.000 0.094 0.000 1.286 66 Q CA 0.345 56.159 55.803 0.017 0.000 0.872 66 Q CB -1.869 26.869 28.738 -0.000 0.000 1.193 66 Q HN 0.787 nan 8.270 nan 0.000 0.466 67 Y N -0.494 119.811 120.300 0.007 0.000 2.805 67 Y HA -0.004 4.546 4.550 0.000 0.000 0.331 67 Y C 1.443 177.404 175.900 0.101 0.000 1.241 67 Y CA 0.513 58.651 58.100 0.064 0.000 1.546 67 Y CB 0.491 39.000 38.460 0.082 0.000 1.248 67 Y HN 0.354 nan 8.280 nan 0.000 0.559 68 A N 4.402 127.003 122.820 -0.365 0.000 2.019 68 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 68 A C 1.989 179.301 177.584 -0.453 0.000 1.164 68 A CA 1.484 53.329 52.037 -0.321 0.000 0.644 68 A CB -0.882 17.983 19.000 -0.225 0.000 0.805 68 A HN 1.020 nan 8.150 nan 0.000 0.449 69 G N -2.579 105.584 108.800 -1.062 0.000 3.233 69 G HA2 0.150 4.110 3.960 -0.000 0.000 0.227 69 G HA3 0.150 4.110 3.960 -0.000 0.000 0.227 69 G C 0.950 175.825 174.900 -0.041 0.000 1.175 69 G CA 0.460 45.273 45.100 -0.479 0.000 0.781 69 G HN 0.532 nan 8.290 nan 0.000 0.542 70 Y N 1.944 122.215 120.300 -0.049 0.000 2.081 70 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 70 Y C 2.706 178.661 175.900 0.092 0.000 1.163 70 Y CA 2.117 60.300 58.100 0.139 0.000 1.135 70 Y CB -0.197 38.328 38.460 0.108 0.000 0.970 70 Y HN 0.236 nan 8.280 nan 0.000 0.498 71 A N 0.195 123.021 122.820 0.010 0.000 1.877 71 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 71 A C 1.935 179.458 177.584 -0.102 0.000 1.186 71 A CA 1.993 53.987 52.037 -0.071 0.000 0.620 71 A CB -0.743 18.292 19.000 0.059 0.000 0.822 71 A HN 0.615 nan 8.150 nan 0.000 0.443 72 E N -1.158 119.020 120.200 -0.037 0.000 2.106 72 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 72 E C 1.836 178.425 176.600 -0.018 0.000 0.984 72 E CA 1.419 57.808 56.400 -0.018 0.000 0.806 72 E CB -0.474 29.225 29.700 -0.003 0.000 0.750 72 E HN 0.890 nan 8.360 nan 0.000 0.458 73 H N 0.420 119.410 119.070 -0.133 0.000 2.326 73 H HA -0.034 4.523 4.556 0.001 0.000 0.301 73 H C 2.054 177.116 175.328 -0.444 0.000 1.081 73 H CA 1.515 57.437 56.048 -0.210 0.000 1.334 73 H CB 0.242 29.956 29.762 -0.080 0.000 1.385 73 H HN -0.012 nan 8.280 nan 0.000 0.504 74 K N 0.684 120.890 120.400 -0.323 0.000 2.063 74 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 74 K C 2.250 178.771 176.600 -0.132 0.000 1.048 74 K CA 1.819 57.905 56.287 -0.336 0.000 0.928 74 K CB 0.006 32.190 32.500 -0.526 0.000 0.713 74 K HN 0.042 nan 8.250 nan 0.000 0.442 75 K N 0.819 121.165 120.400 -0.090 0.000 2.057 75 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 75 K C 1.770 178.402 176.600 0.052 0.000 1.049 75 K CA 1.689 57.973 56.287 -0.005 0.000 0.931 75 K CB -0.593 31.907 32.500 -0.001 0.000 0.714 75 K HN 0.241 nan 8.250 nan 0.000 0.440 76 A N 0.237 123.091 122.820 0.056 0.000 1.908 76 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 76 A C 2.049 179.782 177.584 0.247 0.000 1.181 76 A CA 1.927 54.078 52.037 0.189 0.000 0.627 76 A CB -1.039 18.065 19.000 0.174 0.000 0.818 76 A HN 0.635 nan 8.150 nan 0.000 0.445 77 H N -0.745 118.267 119.070 -0.096 0.000 2.321 77 H HA -0.133 4.422 4.556 -0.001 0.000 0.300 77 H C 1.677 176.974 175.328 -0.053 0.000 1.087 77 H CA 0.930 56.654 56.048 -0.540 0.000 1.319 77 H CB 0.010 29.302 29.762 -0.783 0.000 1.379 77 H HN 0.426 nan 8.280 nan 0.000 0.501 78 D N 0.437 120.933 120.400 0.160 0.000 2.149 78 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 78 D C 1.707 178.107 176.300 0.166 0.000 0.990 78 D CA 1.011 55.109 54.000 0.163 0.000 0.839 78 D CB -0.378 40.484 40.800 0.103 0.000 0.948 78 D HN 0.372 nan 8.370 nan 0.000 0.460 79 D N -0.402 120.098 120.400 0.166 0.000 2.144 79 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 79 D C 1.787 178.192 176.300 0.175 0.000 0.984 79 D CA 0.410 54.516 54.000 0.177 0.000 0.834 79 D CB -0.385 40.537 40.800 0.203 0.000 0.955 79 D HN 0.176 nan 8.370 nan 0.000 0.465 80 F N 1.298 121.205 119.950 -0.072 0.000 2.206 80 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 80 F C 2.079 177.824 175.800 -0.091 0.000 1.090 80 F CA 0.585 58.392 58.000 -0.322 0.000 1.323 80 F CB -0.079 38.356 39.000 -0.942 0.000 1.028 80 F HN -0.161 nan 8.300 nan 0.000 0.492 81 I N 0.113 120.719 120.570 0.061 0.000 2.151 81 I HA -0.352 3.817 4.170 -0.000 0.000 0.243 81 I C 2.456 178.514 176.117 -0.099 0.000 1.080 81 I CA 2.011 63.290 61.300 -0.034 0.000 1.339 81 I CB -1.702 36.370 38.000 0.120 0.000 1.039 81 I HN 0.250 nan 8.210 nan 0.000 0.409 82 H N 1.714 120.739 119.070 -0.076 0.000 2.353 82 H HA -0.175 4.380 4.556 -0.001 0.000 0.298 82 H C 2.092 177.349 175.328 -0.119 0.000 1.103 82 H CA 1.875 57.881 56.048 -0.070 0.000 1.293 82 H CB 0.182 29.927 29.762 -0.029 0.000 1.372 82 H HN -0.009 nan 8.280 nan 0.000 0.501 83 K N 0.356 120.624 120.400 -0.219 0.000 2.057 83 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 83 K C 2.484 178.927 176.600 -0.261 0.000 1.049 83 K CA 1.074 57.191 56.287 -0.283 0.000 0.931 83 K CB -0.576 31.753 32.500 -0.285 0.000 0.714 83 K HN 0.390 nan 8.250 nan 0.000 0.440 84 L N 0.928 121.904 121.223 -0.412 0.000 2.093 84 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 84 L C 1.437 178.198 176.870 -0.182 0.000 1.085 84 L CA 1.050 55.693 54.840 -0.328 0.000 0.755 84 L CB -0.363 41.396 42.059 -0.500 0.000 0.904 84 L HN 0.069 nan 8.230 nan 0.000 0.435 85 D N -0.703 119.569 120.400 -0.213 0.000 2.348 85 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 85 D C 1.508 177.707 176.300 -0.168 0.000 0.970 85 D CA 1.207 55.108 54.000 -0.165 0.000 0.889 85 D CB 0.123 40.838 40.800 -0.141 0.000 0.912 85 D HN 0.356 nan 8.370 nan 0.000 0.524 86 T N -3.334 111.089 114.554 -0.218 0.000 3.331 86 T HA 0.014 4.364 4.350 -0.000 0.000 0.282 86 T C 0.228 174.879 174.700 -0.083 0.000 1.010 86 T CA -0.787 61.197 62.100 -0.192 0.000 0.928 86 T CB -0.640 68.011 68.868 -0.360 0.000 1.154 86 T HN 0.132 nan 8.240 nan 0.000 0.516 87 W N 3.979 125.149 121.300 -0.216 0.000 2.476 87 W HA 0.049 4.709 4.660 0.001 0.000 0.338 87 W C -0.434 176.005 176.519 -0.134 0.000 1.328 87 W CA 0.428 57.665 57.345 -0.180 0.000 1.300 87 W CB 0.609 29.978 29.460 -0.153 0.000 1.252 87 W HN 0.568 nan 8.180 nan 0.000 0.568 88 D N 2.588 122.536 120.400 -0.753 0.000 2.398 88 D HA 0.148 4.788 4.640 -0.000 0.000 0.210 88 D C 1.475 177.229 176.300 -0.910 0.000 1.094 88 D CA 0.401 54.011 54.000 -0.650 0.000 0.839 88 D CB 0.055 40.589 40.800 -0.443 0.000 0.963 88 D HN 0.626 nan 8.370 nan 0.000 0.506 89 G N 0.760 108.506 108.800 -1.756 0.000 2.143 89 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 89 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 89 G C -0.250 174.228 174.900 -0.703 0.000 0.981 89 G CA 0.051 44.494 45.100 -1.095 0.000 0.665 89 G HN 0.465 nan 8.290 nan 0.000 0.528 90 D N 0.818 120.692 120.400 -0.876 0.000 2.483 90 D HA 0.450 5.090 4.640 -0.000 0.000 0.220 90 D C 1.672 177.963 176.300 -0.015 0.000 1.173 90 D CA -0.013 53.791 54.000 -0.328 0.000 0.964 90 D CB 0.644 41.295 40.800 -0.248 0.000 1.046 90 D HN 0.059 nan 8.370 nan 0.000 0.517 91 V N 2.788 122.776 119.914 0.124 0.000 2.515 91 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 91 V C 2.381 178.573 176.094 0.164 0.000 1.058 91 V CA 1.726 64.191 62.300 0.274 0.000 1.064 91 V CB -0.525 31.417 31.823 0.198 0.000 0.675 91 V HN 0.515 nan 8.190 nan 0.000 0.461 92 T N -0.636 113.985 114.554 0.112 0.000 2.746 92 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 92 T C 1.728 176.513 174.700 0.143 0.000 1.039 92 T CA 2.173 64.324 62.100 0.085 0.000 1.142 92 T CB -0.391 68.519 68.868 0.069 0.000 0.866 92 T HN 0.614 nan 8.240 nan 0.000 0.444 93 Y N 2.202 122.563 120.300 0.101 0.000 2.097 93 Y HA -0.098 4.451 4.550 -0.001 0.000 0.282 93 Y C 2.549 178.617 175.900 0.280 0.000 1.152 93 Y CA 1.181 59.385 58.100 0.173 0.000 1.136 93 Y CB -0.787 37.763 38.460 0.149 0.000 0.975 93 Y HN 0.171 nan 8.280 nan 0.000 0.498 94 A N 0.619 123.723 122.820 0.474 0.000 1.883 94 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 94 A C 2.223 179.916 177.584 0.181 0.000 1.186 94 A CA 2.199 54.519 52.037 0.472 0.000 0.624 94 A CB -0.698 18.645 19.000 0.571 0.000 0.822 94 A HN 0.564 nan 8.150 nan 0.000 0.444 95 K N -0.588 119.811 120.400 -0.002 0.000 2.063 95 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 95 K C 1.905 178.533 176.600 0.046 0.000 1.048 95 K CA 1.819 57.987 56.287 -0.198 0.000 0.928 95 K CB -0.300 31.947 32.500 -0.421 0.000 0.713 95 K HN 0.543 nan 8.250 nan 0.000 0.442 96 N N -0.167 118.545 118.700 0.021 0.000 2.106 96 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 96 N C 1.311 176.793 175.510 -0.048 0.000 1.029 96 N CA 1.113 54.171 53.050 0.013 0.000 0.848 96 N CB -0.189 38.284 38.487 -0.024 0.000 1.007 96 N HN 0.280 nan 8.380 nan 0.000 0.423 97 W N 1.148 122.271 121.300 -0.294 0.000 2.318 97 W HA -0.176 4.483 4.660 -0.002 0.000 0.313 97 W C 1.993 178.346 176.519 -0.278 0.000 1.221 97 W CA 1.085 58.218 57.345 -0.352 0.000 1.266 97 W CB -0.465 28.693 29.460 -0.503 0.000 1.150 97 W HN 0.110 nan 8.180 nan 0.000 0.496 98 L N 0.127 121.341 121.223 -0.015 0.000 2.017 98 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 98 L C 2.294 178.994 176.870 -0.284 0.000 1.073 98 L CA 2.094 56.826 54.840 -0.179 0.000 0.745 98 L CB -1.335 40.601 42.059 -0.205 0.000 0.894 98 L HN -0.040 nan 8.230 nan 0.000 0.432 99 V N 0.287 120.123 119.914 -0.130 0.000 2.287 99 V HA -0.341 3.778 4.120 -0.000 0.000 0.248 99 V C 2.429 178.456 176.094 -0.113 0.000 1.053 99 V CA 2.174 64.507 62.300 0.057 0.000 1.027 99 V CB -1.003 30.970 31.823 0.250 0.000 0.646 99 V HN 0.648 nan 8.190 nan 0.000 0.447 100 N N -0.464 118.140 118.700 -0.161 0.000 2.166 100 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 100 N C 1.860 177.111 175.510 -0.431 0.000 1.019 100 N CA 1.784 54.708 53.050 -0.209 0.000 0.856 100 N CB -0.254 38.136 38.487 -0.161 0.000 0.993 100 N HN 0.679 nan 8.380 nan 0.000 0.426 101 H N -0.279 118.347 119.070 -0.740 0.000 2.353 101 H HA 0.055 4.610 4.556 -0.001 0.000 0.300 101 H C 1.851 176.881 175.328 -0.496 0.000 1.090 101 H CA 1.960 57.529 56.048 -0.799 0.000 1.327 101 H CB -0.133 28.820 29.762 -1.348 0.000 1.383 101 H HN 0.264 nan 8.280 nan 0.000 0.508 102 I N 0.178 120.501 120.570 -0.411 0.000 2.163 102 I HA -0.212 3.957 4.170 -0.000 0.000 0.240 102 I C 2.168 177.813 176.117 -0.786 0.000 1.081 102 I CA 1.410 62.477 61.300 -0.389 0.000 1.353 102 I CB -0.221 37.672 38.000 -0.178 0.000 1.054 102 I HN 0.205 nan 8.210 nan 0.000 0.407 103 K N -0.051 119.744 120.400 -1.007 0.000 2.365 103 K HA -0.076 4.243 4.320 -0.000 0.000 0.199 103 K C 1.820 177.827 176.600 -0.988 0.000 1.045 103 K CA 1.674 56.977 56.287 -1.640 0.000 0.962 103 K CB -0.004 31.311 32.500 -1.975 0.000 0.759 103 K HN 0.522 nan 8.250 nan 0.000 0.469 104 T N -2.633 111.573 114.554 -0.580 0.000 2.987 104 T HA 0.152 4.502 4.350 -0.000 0.000 0.248 104 T C 1.630 176.152 174.700 -0.296 0.000 0.997 104 T CA -0.255 61.679 62.100 -0.276 0.000 1.013 104 T CB 0.248 69.054 68.868 -0.105 0.000 1.077 104 T HN -0.145 nan 8.240 nan 0.000 0.483 105 I N 1.880 122.153 120.570 -0.495 0.000 2.685 105 I HA 0.193 4.363 4.170 -0.000 0.000 0.251 105 I C 1.854 177.677 176.117 -0.489 0.000 1.102 105 I CA 0.742 61.700 61.300 -0.570 0.000 1.442 105 I CB -0.891 36.553 38.000 -0.927 0.000 1.194 105 I HN 0.131 nan 8.210 nan 0.000 0.448 106 D N 1.224 121.308 120.400 -0.527 0.000 2.117 106 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 106 D C 2.272 178.232 176.300 -0.566 0.000 0.987 106 D CA 1.276 55.017 54.000 -0.430 0.000 0.829 106 D CB -0.381 40.429 40.800 0.016 0.000 0.961 106 D HN 0.267 nan 8.370 nan 0.000 0.460 107 F N 1.048 120.742 119.950 -0.427 0.000 2.250 107 F HA -0.130 4.397 4.527 -0.001 0.000 0.301 107 F C 2.204 177.883 175.800 -0.202 0.000 1.077 107 F CA 0.497 58.334 58.000 -0.271 0.000 1.348 107 F CB 0.066 38.958 39.000 -0.180 0.000 1.040 107 F HN -0.079 nan 8.300 nan 0.000 0.509 108 K N -0.076 120.321 120.400 -0.006 0.000 2.283 108 K HA -0.182 4.138 4.320 -0.000 0.000 0.202 108 K C 1.449 178.149 176.600 0.168 0.000 1.048 108 K CA 1.246 57.587 56.287 0.089 0.000 0.948 108 K CB -0.275 32.296 32.500 0.118 0.000 0.742 108 K HN 0.482 nan 8.250 nan 0.000 0.458 109 Y N 0.250 120.621 120.300 0.118 0.000 2.544 109 Y HA 0.174 4.725 4.550 0.002 0.000 0.286 109 Y C 0.105 176.014 175.900 0.016 0.000 1.141 109 Y CA -0.670 57.343 58.100 -0.145 0.000 1.299 109 Y CB -0.724 37.373 38.460 -0.606 0.000 1.030 109 Y HN -0.250 nan 8.280 nan 0.000 0.543 110 R N 1.522 122.218 120.500 0.326 0.000 2.504 110 R HA 0.211 4.550 4.340 -0.000 0.000 0.291 110 R C 1.288 177.762 176.300 0.289 0.000 0.974 110 R CA 1.091 57.446 56.100 0.425 0.000 1.077 110 R CB -0.294 30.138 30.300 0.220 0.000 0.926 110 R HN 0.746 nan 8.270 nan 0.000 0.407 111 G N 2.595 111.587 108.800 0.321 0.000 2.199 111 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.254 111 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.254 111 G C 0.720 175.739 174.900 0.199 0.000 0.982 111 G CA 0.448 45.665 45.100 0.195 0.000 0.632 111 G HN 0.608 nan 8.290 nan 0.000 0.529 112 K N -0.259 120.278 120.400 0.228 0.000 2.380 112 K HA 0.475 4.795 4.320 -0.000 0.000 0.198 112 K C 1.194 177.877 176.600 0.139 0.000 1.070 112 K CA 0.741 57.153 56.287 0.208 0.000 1.040 112 K CB 0.675 33.371 32.500 0.328 0.000 0.903 112 K HN 0.731 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.617 120.570 0.079 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 113 I CB 0.000 37.776 38.000 -0.374 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494