REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWLVN DATA SEQUENCE HIKTIDFKYK GKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.731 174.900 -0.281 0.000 0.946 1 G CA 0.000 44.912 45.100 -0.313 0.000 0.502 2 F N 3.329 123.238 119.950 -0.068 0.000 2.459 2 F HA 0.464 4.992 4.527 0.000 0.000 0.346 2 F C -1.239 174.550 175.800 -0.019 0.000 1.128 2 F CA -2.087 55.867 58.000 -0.076 0.000 1.268 2 F CB 0.150 39.076 39.000 -0.123 0.000 1.161 2 F HN -0.113 nan 8.300 nan 0.000 0.583 3 P HA 0.135 nan 4.420 nan 0.000 0.271 3 P C -0.582 176.838 177.300 0.200 0.000 1.216 3 P CA -0.129 63.054 63.100 0.139 0.000 0.776 3 P CB 0.793 32.547 31.700 0.089 0.000 0.881 4 I N 4.426 125.116 120.570 0.200 0.000 2.337 4 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 4 I C -1.880 174.402 176.117 0.276 0.000 1.046 4 I CA -2.675 58.796 61.300 0.285 0.000 1.324 4 I CB -0.211 37.936 38.000 0.245 0.000 1.409 4 I HN 0.158 nan 8.210 nan 0.000 0.494 5 P HA 0.066 nan 4.420 nan 0.000 0.264 5 P C -0.593 176.854 177.300 0.246 0.000 1.183 5 P CA 0.311 63.517 63.100 0.178 0.000 0.763 5 P CB 0.531 32.231 31.700 -0.000 0.000 0.807 6 D N 2.362 122.861 120.400 0.165 0.000 2.479 6 D HA 0.220 4.860 4.640 -0.000 0.000 0.246 6 D C -2.210 174.168 176.300 0.129 0.000 1.336 6 D CA -1.683 52.421 54.000 0.173 0.000 0.967 6 D CB 0.655 41.537 40.800 0.138 0.000 1.275 6 D HN 0.202 nan 8.370 nan 0.000 0.577 7 P HA 0.073 nan 4.420 nan 0.000 0.269 7 P C -0.486 176.991 177.300 0.295 0.000 1.209 7 P CA -0.277 62.989 63.100 0.276 0.000 0.776 7 P CB 0.442 32.314 31.700 0.286 0.000 0.876 8 Y N 2.331 122.827 120.300 0.326 0.000 2.576 8 Y HA 0.258 4.808 4.550 0.000 0.000 0.348 8 Y C -0.353 175.743 175.900 0.326 0.000 1.212 8 Y CA 0.236 58.532 58.100 0.326 0.000 1.683 8 Y CB -0.175 38.473 38.460 0.314 0.000 1.484 8 Y HN 0.059 nan 8.280 nan 0.000 0.477 9 V N 5.070 124.897 119.914 -0.146 0.000 3.078 9 V HA 0.167 4.287 4.120 -0.000 0.000 0.311 9 V C -0.724 174.919 176.094 -0.752 0.000 1.138 9 V CA -1.618 60.529 62.300 -0.254 0.000 1.007 9 V CB 1.611 33.334 31.823 -0.165 0.000 1.045 9 V HN 0.687 nan 8.190 nan 0.000 0.432 10 W N 3.031 123.687 121.300 -1.073 0.000 2.137 10 W HA 0.477 5.137 4.660 0.000 0.000 0.344 10 W C -0.142 175.985 176.519 -0.654 0.000 1.286 10 W CA 0.795 57.301 57.345 -1.400 0.000 1.240 10 W CB 0.659 29.654 29.460 -0.775 0.000 1.141 10 W HN 0.870 nan 8.180 nan 0.000 0.579 11 D N 2.527 122.269 120.400 -1.097 0.000 2.602 11 D HA 0.348 4.988 4.640 -0.000 0.000 0.236 11 D C -2.427 173.040 176.300 -1.387 0.000 1.209 11 D CA -1.678 51.855 54.000 -0.779 0.000 0.831 11 D CB 1.805 42.381 40.800 -0.372 0.000 1.478 11 D HN 0.045 nan 8.370 nan 0.000 0.438 12 P HA -0.193 nan 4.420 nan 0.000 0.219 12 P C 1.148 178.166 177.300 -0.470 0.000 1.144 12 P CA 1.659 64.399 63.100 -0.601 0.000 0.806 12 P CB 0.013 31.584 31.700 -0.214 0.000 0.771 13 S N -2.442 112.993 115.700 -0.442 0.000 2.515 13 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 13 S C 1.328 175.671 174.600 -0.429 0.000 0.987 13 S CA 0.630 58.598 58.200 -0.387 0.000 0.936 13 S CB -1.386 61.557 63.200 -0.428 0.000 0.766 13 S HN 0.076 nan 8.310 nan 0.000 0.528 14 F N 1.648 121.321 119.950 -0.461 0.000 2.727 14 F HA 0.397 4.924 4.527 -0.001 0.000 0.302 14 F C 1.290 177.202 175.800 0.187 0.000 1.097 14 F CA -0.699 57.170 58.000 -0.219 0.000 1.330 14 F CB 0.048 38.711 39.000 -0.563 0.000 1.084 14 F HN 0.061 nan 8.300 nan 0.000 0.578 15 R N 1.147 121.704 120.500 0.095 0.000 2.484 15 R HA -0.009 4.331 4.340 -0.000 0.000 0.293 15 R C 1.276 177.409 176.300 -0.277 0.000 1.023 15 R CA 0.872 56.953 56.100 -0.032 0.000 1.037 15 R CB 0.543 30.577 30.300 -0.442 0.000 0.951 15 R HN 0.260 nan 8.270 nan 0.000 0.418 16 T N 1.464 116.016 114.554 -0.002 0.000 3.044 16 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 16 T C 0.570 175.290 174.700 0.034 0.000 1.081 16 T CA 0.079 62.232 62.100 0.090 0.000 1.040 16 T CB -0.008 69.209 68.868 0.581 0.000 0.962 16 T HN 0.722 nan 8.240 nan 0.000 0.506 17 F N -0.842 119.078 119.950 -0.050 0.000 2.681 17 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 17 F C -0.719 174.879 175.800 -0.337 0.000 0.676 17 F CA -0.261 57.615 58.000 -0.206 0.000 1.496 17 F CB -2.628 36.193 39.000 -0.299 0.000 1.827 17 F HN 0.289 nan 8.300 nan 0.000 0.328 18 Y N -0.008 120.407 120.300 0.191 0.000 2.402 18 Y HA 0.498 5.047 4.550 -0.001 0.000 0.332 18 Y C 1.353 177.289 175.900 0.060 0.000 0.960 18 Y CA -0.505 57.668 58.100 0.122 0.000 1.228 18 Y CB 1.417 39.947 38.460 0.117 0.000 1.120 18 Y HN -0.031 nan 8.280 nan 0.000 0.491 19 S N 2.663 118.448 115.700 0.142 0.000 2.368 19 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 19 S C 1.992 176.603 174.600 0.019 0.000 1.044 19 S CA 1.556 59.786 58.200 0.050 0.000 1.062 19 S CB -0.078 63.143 63.200 0.035 0.000 0.931 19 S HN 0.623 nan 8.310 nan 0.000 0.440 20 I N 1.529 122.128 120.570 0.048 0.000 2.226 20 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 20 I C 2.127 178.234 176.117 -0.016 0.000 1.100 20 I CA 1.070 62.374 61.300 0.007 0.000 1.374 20 I CB -1.274 36.732 38.000 0.010 0.000 1.057 20 I HN 0.257 nan 8.210 nan 0.000 0.413 21 I N 1.048 121.635 120.570 0.028 0.000 2.179 21 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 21 I C 2.244 178.187 176.117 -0.290 0.000 1.088 21 I CA 1.502 62.771 61.300 -0.052 0.000 1.357 21 I CB -1.363 36.715 38.000 0.130 0.000 1.051 21 I HN 0.215 nan 8.210 nan 0.000 0.409 22 D N 1.046 121.389 120.400 -0.096 0.000 2.149 22 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 22 D C 1.749 177.801 176.300 -0.413 0.000 0.990 22 D CA 1.237 55.163 54.000 -0.124 0.000 0.839 22 D CB -0.237 40.549 40.800 -0.023 0.000 0.948 22 D HN 0.313 nan 8.370 nan 0.000 0.460 23 D N 0.677 120.887 120.400 -0.317 0.000 2.144 23 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 23 D C 1.953 178.104 176.300 -0.248 0.000 0.978 23 D CA 0.693 54.506 54.000 -0.312 0.000 0.833 23 D CB -0.164 40.521 40.800 -0.192 0.000 0.961 23 D HN 0.392 nan 8.370 nan 0.000 0.470 24 E N -0.358 119.715 120.200 -0.211 0.000 2.106 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 24 E C 1.939 178.416 176.600 -0.205 0.000 0.984 24 E CA 0.559 56.852 56.400 -0.178 0.000 0.806 24 E CB -0.165 29.480 29.700 -0.092 0.000 0.750 24 E HN 0.550 nan 8.360 nan 0.000 0.458 25 H N 0.744 119.650 119.070 -0.273 0.000 2.387 25 H HA -0.089 4.467 4.556 0.001 0.000 0.299 25 H C 2.001 177.353 175.328 0.039 0.000 1.099 25 H CA 0.990 56.974 56.048 -0.105 0.000 1.315 25 H CB 0.148 30.006 29.762 0.159 0.000 1.380 25 H HN -0.002 nan 8.280 nan 0.000 0.513 26 K N -0.021 120.306 120.400 -0.122 0.000 2.103 26 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 26 K C 2.486 179.107 176.600 0.035 0.000 1.048 26 K CA 1.791 57.998 56.287 -0.134 0.000 0.930 26 K CB -0.120 32.136 32.500 -0.407 0.000 0.716 26 K HN 0.432 nan 8.250 nan 0.000 0.444 27 T N -0.104 114.443 114.554 -0.012 0.000 2.821 27 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 27 T C 1.911 176.649 174.700 0.064 0.000 1.046 27 T CA 0.824 62.934 62.100 0.016 0.000 1.139 27 T CB -0.345 68.512 68.868 -0.019 0.000 0.871 27 T HN 0.072 nan 8.240 nan 0.000 0.454 28 L N -1.025 120.235 121.223 0.061 0.000 2.056 28 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 28 L C 2.639 179.546 176.870 0.062 0.000 1.078 28 L CA 1.381 56.240 54.840 0.031 0.000 0.749 28 L CB -0.769 41.269 42.059 -0.036 0.000 0.901 28 L HN 0.171 nan 8.230 nan 0.000 0.433 29 F N 0.767 120.754 119.950 0.063 0.000 2.102 29 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 29 F C 2.503 178.417 175.800 0.190 0.000 1.105 29 F CA 1.986 60.024 58.000 0.063 0.000 1.239 29 F CB -0.550 38.330 39.000 -0.199 0.000 0.991 29 F HN 0.166 nan 8.300 nan 0.000 0.474 30 N N 0.120 118.988 118.700 0.280 0.000 2.120 30 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 30 N C 2.093 177.788 175.510 0.309 0.000 1.024 30 N CA 1.504 54.681 53.050 0.212 0.000 0.852 30 N CB -0.655 37.909 38.487 0.128 0.000 1.003 30 N HN 0.209 nan 8.380 nan 0.000 0.424 31 G N 0.544 109.484 108.800 0.234 0.000 2.421 31 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 31 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 31 G C 1.542 176.552 174.900 0.183 0.000 1.171 31 G CA 0.851 46.065 45.100 0.190 0.000 0.775 31 G HN 0.371 nan 8.290 nan 0.000 0.543 32 I N -0.340 120.346 120.570 0.194 0.000 2.315 32 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 32 I C 2.400 178.608 176.117 0.151 0.000 1.117 32 I CA 0.667 62.043 61.300 0.126 0.000 1.404 32 I CB -0.278 37.764 38.000 0.070 0.000 1.071 32 I HN 0.187 nan 8.210 nan 0.000 0.419 33 F N 1.881 121.913 119.950 0.137 0.000 2.091 33 F HA -0.333 4.195 4.527 0.000 0.000 0.299 33 F C 2.472 178.214 175.800 -0.096 0.000 1.103 33 F CA 2.192 60.208 58.000 0.026 0.000 1.228 33 F CB -0.436 38.522 39.000 -0.071 0.000 0.984 33 F HN 0.115 nan 8.300 nan 0.000 0.477 34 H N -0.517 118.710 119.070 0.262 0.000 2.428 34 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 34 H C 2.370 177.701 175.328 0.005 0.000 1.062 34 H CA 1.237 57.353 56.048 0.113 0.000 1.350 34 H CB -0.238 29.629 29.762 0.176 0.000 1.403 34 H HN 0.289 nan 8.280 nan 0.000 0.533 35 L N 0.235 121.522 121.223 0.108 0.000 2.042 35 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 35 L C 2.529 179.426 176.870 0.046 0.000 1.076 35 L CA 1.092 55.958 54.840 0.044 0.000 0.749 35 L CB -0.436 41.610 42.059 -0.021 0.000 0.893 35 L HN 0.402 nan 8.230 nan 0.000 0.432 36 A N -0.174 122.636 122.820 -0.018 0.000 1.972 36 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 36 A C 2.061 179.602 177.584 -0.072 0.000 1.169 36 A CA 1.484 53.489 52.037 -0.053 0.000 0.635 36 A CB -0.480 18.435 19.000 -0.142 0.000 0.810 36 A HN 0.460 nan 8.150 nan 0.000 0.446 37 I N -1.353 119.153 120.570 -0.106 0.000 2.339 37 I HA -0.007 4.163 4.170 -0.000 0.000 0.245 37 I C 0.275 176.393 176.117 0.002 0.000 1.096 37 I CA 0.781 62.038 61.300 -0.072 0.000 1.408 37 I CB 0.093 38.043 38.000 -0.084 0.000 1.092 37 I HN 0.160 nan 8.210 nan 0.000 0.423 38 D N 0.760 121.181 120.400 0.035 0.000 2.421 38 D HA 0.096 4.736 4.640 -0.000 0.000 0.254 38 D C -1.100 175.234 176.300 0.058 0.000 1.238 38 D CA -0.432 53.596 54.000 0.046 0.000 0.919 38 D CB 0.809 41.637 40.800 0.047 0.000 1.152 38 D HN -0.086 nan 8.370 nan 0.000 0.552 39 D N 3.288 123.734 120.400 0.076 0.000 2.551 39 D HA 0.101 4.741 4.640 -0.000 0.000 0.223 39 D C -0.212 176.147 176.300 0.098 0.000 1.144 39 D CA -0.042 54.032 54.000 0.124 0.000 1.025 39 D CB -0.320 40.597 40.800 0.195 0.000 1.085 39 D HN 0.528 nan 8.370 nan 0.000 0.506 40 N N -0.330 118.398 118.700 0.047 0.000 2.545 40 N HA 0.502 5.241 4.740 -0.000 0.000 0.289 40 N C 0.846 176.350 175.510 -0.010 0.000 1.279 40 N CA -0.943 52.123 53.050 0.027 0.000 0.824 40 N CB 1.215 39.712 38.487 0.016 0.000 1.395 40 N HN -0.041 nan 8.380 nan 0.000 0.526 41 A N 0.461 123.274 122.820 -0.011 0.000 1.908 41 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 41 A C 1.481 179.032 177.584 -0.055 0.000 1.181 41 A CA 1.987 54.004 52.037 -0.035 0.000 0.627 41 A CB -0.923 18.064 19.000 -0.022 0.000 0.818 41 A HN 0.801 nan 8.150 nan 0.000 0.445 42 D N -0.086 120.289 120.400 -0.042 0.000 2.117 42 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 42 D C 1.725 177.988 176.300 -0.061 0.000 0.987 42 D CA 1.278 55.249 54.000 -0.048 0.000 0.829 42 D CB -0.235 40.542 40.800 -0.038 0.000 0.961 42 D HN 0.378 nan 8.370 nan 0.000 0.460 43 N N -0.011 118.657 118.700 -0.054 0.000 2.270 43 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 43 N C 1.702 177.148 175.510 -0.106 0.000 1.016 43 N CA 0.219 53.240 53.050 -0.049 0.000 0.870 43 N CB -0.238 38.249 38.487 -0.001 0.000 0.979 43 N HN 0.160 nan 8.380 nan 0.000 0.431 44 L N 0.901 122.025 121.223 -0.164 0.000 2.072 44 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 44 L C 2.018 178.757 176.870 -0.218 0.000 1.079 44 L CA 1.553 56.220 54.840 -0.288 0.000 0.752 44 L CB -1.103 40.743 42.059 -0.354 0.000 0.906 44 L HN 0.120 nan 8.230 nan 0.000 0.436 45 G N -1.134 107.579 108.800 -0.145 0.000 2.442 45 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 45 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 45 G C 1.485 176.324 174.900 -0.102 0.000 1.141 45 G CA 0.933 45.964 45.100 -0.114 0.000 0.763 45 G HN 0.455 nan 8.290 nan 0.000 0.554 46 E N -0.017 120.130 120.200 -0.088 0.000 2.051 46 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 46 E C 2.328 178.886 176.600 -0.071 0.000 0.991 46 E CA 0.772 57.133 56.400 -0.065 0.000 0.799 46 E CB -0.445 29.228 29.700 -0.045 0.000 0.748 46 E HN 0.274 nan 8.360 nan 0.000 0.449 47 L N 0.578 121.745 121.223 -0.093 0.000 2.046 47 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 47 L C 2.337 179.116 176.870 -0.153 0.000 1.077 47 L CA 1.808 56.585 54.840 -0.106 0.000 0.747 47 L CB -0.650 41.319 42.059 -0.150 0.000 0.896 47 L HN 0.036 nan 8.230 nan 0.000 0.432 48 R N 0.069 120.455 120.500 -0.190 0.000 2.091 48 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 48 R C 2.538 178.753 176.300 -0.142 0.000 1.136 48 R CA 2.078 58.061 56.100 -0.195 0.000 0.959 48 R CB -0.617 29.571 30.300 -0.187 0.000 0.856 48 R HN 0.499 nan 8.270 nan 0.000 0.437 49 R N -0.744 119.693 120.500 -0.106 0.000 2.062 49 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 49 R C 2.132 178.387 176.300 -0.074 0.000 1.136 49 R CA 1.964 58.018 56.100 -0.076 0.000 0.948 49 R CB -0.734 29.532 30.300 -0.057 0.000 0.845 49 R HN 0.349 nan 8.270 nan 0.000 0.430 50 C N 0.191 119.448 119.300 -0.072 0.000 2.422 50 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 50 C C 2.633 177.568 174.990 -0.092 0.000 1.305 50 C CA 1.229 60.214 59.018 -0.056 0.000 1.757 50 C CB -0.852 26.865 27.740 -0.037 0.000 1.962 50 C HN 0.618 nan 8.230 nan 0.000 0.499 51 T N 0.361 114.808 114.554 -0.178 0.000 2.770 51 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 51 T C 2.061 176.482 174.700 -0.464 0.000 1.039 51 T CA 1.675 63.533 62.100 -0.404 0.000 1.142 51 T CB -0.562 68.076 68.868 -0.382 0.000 0.868 51 T HN 0.653 nan 8.240 nan 0.000 0.435 52 G N 1.553 110.220 108.800 -0.220 0.000 2.418 52 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 52 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 52 G C 1.500 176.379 174.900 -0.034 0.000 1.158 52 G CA 1.120 46.168 45.100 -0.087 0.000 0.771 52 G HN 0.479 nan 8.290 nan 0.000 0.545 53 K N -0.185 120.193 120.400 -0.037 0.000 2.025 53 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 53 K C 2.268 178.891 176.600 0.037 0.000 1.049 53 K CA 1.572 57.863 56.287 0.007 0.000 0.933 53 K CB -0.378 32.125 32.500 0.007 0.000 0.714 53 K HN 0.401 nan 8.250 nan 0.000 0.438 54 H N 0.027 119.064 119.070 -0.055 0.000 2.290 54 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 54 H C 1.694 177.111 175.328 0.148 0.000 1.087 54 H CA 2.369 58.423 56.048 0.011 0.000 1.291 54 H CB -0.400 29.355 29.762 -0.010 0.000 1.369 54 H HN 0.175 nan 8.280 nan 0.000 0.492 55 F N 0.036 119.790 119.950 -0.326 0.000 2.091 55 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 55 F C 2.582 178.289 175.800 -0.155 0.000 1.103 55 F CA 1.158 58.879 58.000 -0.465 0.000 1.228 55 F CB -1.393 37.352 39.000 -0.426 0.000 0.984 55 F HN 0.282 nan 8.300 nan 0.000 0.477 56 L N 0.666 121.971 121.223 0.137 0.000 2.017 56 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 56 L C 1.903 178.812 176.870 0.065 0.000 1.073 56 L CA 1.981 56.890 54.840 0.115 0.000 0.745 56 L CB -1.149 40.962 42.059 0.088 0.000 0.894 56 L HN 0.131 nan 8.230 nan 0.000 0.432 57 N N -1.003 117.710 118.700 0.021 0.000 2.120 57 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 57 N C 1.770 177.258 175.510 -0.036 0.000 1.024 57 N CA 1.266 54.316 53.050 0.000 0.000 0.852 57 N CB -0.161 38.336 38.487 0.018 0.000 1.003 57 N HN 0.500 nan 8.380 nan 0.000 0.424 58 E N 1.224 121.371 120.200 -0.087 0.000 2.072 58 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 58 E C 1.864 178.429 176.600 -0.057 0.000 0.985 58 E CA 0.954 57.285 56.400 -0.116 0.000 0.801 58 E CB 0.162 29.781 29.700 -0.134 0.000 0.750 58 E HN 0.389 nan 8.360 nan 0.000 0.452 59 Q N -0.128 119.722 119.800 0.083 0.000 2.050 59 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 59 Q C 2.302 178.405 176.000 0.172 0.000 0.980 59 Q CA 1.643 57.595 55.803 0.249 0.000 0.840 59 Q CB 0.046 28.983 28.738 0.333 0.000 0.898 59 Q HN 0.186 nan 8.270 nan 0.000 0.424 60 V N 0.842 120.795 119.914 0.065 0.000 2.332 60 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 60 V C 2.116 178.175 176.094 -0.059 0.000 1.055 60 V CA 1.469 63.768 62.300 -0.002 0.000 1.038 60 V CB -0.464 31.356 31.823 -0.005 0.000 0.651 60 V HN 0.327 nan 8.190 nan 0.000 0.450 61 L N -0.837 120.325 121.223 -0.101 0.000 2.093 61 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 61 L C 2.250 178.996 176.870 -0.207 0.000 1.085 61 L CA 1.887 56.617 54.840 -0.184 0.000 0.755 61 L CB -0.440 41.447 42.059 -0.287 0.000 0.904 61 L HN 0.217 nan 8.230 nan 0.000 0.435 62 M N -1.414 118.082 119.600 -0.174 0.000 2.117 62 M HA -0.231 4.248 4.480 -0.000 0.000 0.262 62 M C 2.238 178.532 176.300 -0.010 0.000 1.065 62 M CA 1.692 56.948 55.300 -0.074 0.000 1.114 62 M CB -0.349 32.340 32.600 0.149 0.000 1.361 62 M HN 0.346 nan 8.290 nan 0.000 0.408 63 Q N -0.092 119.644 119.800 -0.106 0.000 2.170 63 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 63 Q C 2.177 178.101 176.000 -0.127 0.000 0.976 63 Q CA 1.413 57.081 55.803 -0.224 0.000 0.858 63 Q CB -0.277 28.287 28.738 -0.290 0.000 0.907 63 Q HN 0.574 nan 8.270 nan 0.000 0.433 64 A N 0.352 123.114 122.820 -0.097 0.000 2.024 64 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 64 A C 1.883 179.435 177.584 -0.053 0.000 1.164 64 A CA 1.547 53.540 52.037 -0.073 0.000 0.643 64 A CB -0.022 18.933 19.000 -0.075 0.000 0.806 64 A HN 0.186 nan 8.150 nan 0.000 0.451 65 S N -0.974 114.700 115.700 -0.043 0.000 2.663 65 S HA 0.227 4.697 4.470 -0.000 0.000 0.243 65 S C -0.157 174.450 174.600 0.010 0.000 1.009 65 S CA -0.251 57.944 58.200 -0.009 0.000 0.988 65 S CB 0.146 63.351 63.200 0.008 0.000 0.896 65 S HN 0.590 nan 8.310 nan 0.000 0.502 66 Q N 0.769 120.556 119.800 -0.022 0.000 2.439 66 Q HA -0.247 4.093 4.340 -0.000 0.000 0.325 66 Q C -0.482 175.533 176.000 0.025 0.000 1.372 66 Q CA 0.312 56.091 55.803 -0.039 0.000 0.909 66 Q CB -1.717 26.989 28.738 -0.053 0.000 1.167 66 Q HN 0.789 nan 8.270 nan 0.000 0.418 67 Y N 0.660 120.930 120.300 -0.051 0.000 2.881 67 Y HA -0.217 4.333 4.550 -0.000 0.000 0.335 67 Y C 1.611 177.495 175.900 -0.027 0.000 1.263 67 Y CA 1.115 59.220 58.100 0.007 0.000 1.572 67 Y CB 0.514 39.035 38.460 0.101 0.000 1.237 67 Y HN 0.410 nan 8.280 nan 0.000 0.568 68 Q N 4.424 123.892 119.800 -0.554 0.000 2.096 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 68 Q C 0.272 175.644 176.000 -1.047 0.000 0.982 68 Q CA 1.738 57.049 55.803 -0.820 0.000 0.850 68 Q CB -0.124 27.965 28.738 -1.082 0.000 0.901 68 Q HN 0.830 nan 8.270 nan 0.000 0.422 69 F N -0.657 118.741 119.950 -0.919 0.000 2.837 69 F HA 0.150 4.677 4.527 0.000 0.000 0.298 69 F C 0.914 176.577 175.800 -0.228 0.000 1.161 69 F CA -0.698 57.000 58.000 -0.503 0.000 1.353 69 F CB -0.010 38.779 39.000 -0.353 0.000 0.951 69 F HN 0.128 nan 8.300 nan 0.000 0.508 70 Y N 1.443 121.643 120.300 -0.166 0.000 2.128 70 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 70 Y C 1.998 177.976 175.900 0.129 0.000 1.154 70 Y CA 1.948 60.123 58.100 0.125 0.000 1.149 70 Y CB -0.091 38.418 38.460 0.082 0.000 0.976 70 Y HN 0.052 nan 8.280 nan 0.000 0.505 71 D N 0.044 120.525 120.400 0.134 0.000 2.104 71 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 71 D C 1.952 178.252 176.300 0.000 0.000 0.994 71 D CA 1.982 56.010 54.000 0.046 0.000 0.830 71 D CB -0.491 40.373 40.800 0.108 0.000 0.959 71 D HN 0.749 nan 8.370 nan 0.000 0.452 72 E N -0.097 120.140 120.200 0.062 0.000 2.110 72 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 72 E C 1.991 178.611 176.600 0.034 0.000 0.988 72 E CA 1.365 57.797 56.400 0.052 0.000 0.804 72 E CB -0.698 29.041 29.700 0.064 0.000 0.745 72 E HN 0.500 nan 8.360 nan 0.000 0.458 73 H N 0.592 119.625 119.070 -0.061 0.000 2.326 73 H HA 0.009 4.565 4.556 0.000 0.000 0.301 73 H C 2.053 177.141 175.328 -0.400 0.000 1.081 73 H CA 1.740 57.701 56.048 -0.144 0.000 1.334 73 H CB 0.172 29.915 29.762 -0.030 0.000 1.385 73 H HN 0.120 nan 8.280 nan 0.000 0.504 74 K N 0.500 120.723 120.400 -0.296 0.000 2.103 74 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 74 K C 2.488 179.030 176.600 -0.097 0.000 1.048 74 K CA 1.700 57.791 56.287 -0.328 0.000 0.930 74 K CB -0.075 32.164 32.500 -0.436 0.000 0.716 74 K HN 0.286 nan 8.250 nan 0.000 0.444 75 K N 1.176 121.554 120.400 -0.038 0.000 2.148 75 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 75 K C 1.807 178.471 176.600 0.107 0.000 1.050 75 K CA 1.576 57.888 56.287 0.041 0.000 0.942 75 K CB -0.475 32.052 32.500 0.044 0.000 0.724 75 K HN 0.233 nan 8.250 nan 0.000 0.446 76 E N 0.181 120.450 120.200 0.116 0.000 2.047 76 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 76 E C 1.943 178.745 176.600 0.337 0.000 0.987 76 E CA 1.315 57.887 56.400 0.286 0.000 0.799 76 E CB -0.440 29.432 29.700 0.287 0.000 0.752 76 E HN 0.855 nan 8.360 nan 0.000 0.449 77 H N 0.674 119.719 119.070 -0.041 0.000 2.319 77 H HA -0.087 4.468 4.556 -0.000 0.000 0.299 77 H C 2.099 177.424 175.328 -0.006 0.000 1.092 77 H CA 1.166 56.950 56.048 -0.439 0.000 1.302 77 H CB 0.150 29.523 29.762 -0.649 0.000 1.373 77 H HN 0.242 nan 8.280 nan 0.000 0.497 78 E N -0.237 120.080 120.200 0.195 0.000 2.153 78 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 78 E C 2.537 179.254 176.600 0.195 0.000 0.988 78 E CA 1.251 57.762 56.400 0.186 0.000 0.811 78 E CB -0.159 29.617 29.700 0.127 0.000 0.746 78 E HN 0.633 nan 8.360 nan 0.000 0.466 79 T N 0.709 115.388 114.554 0.208 0.000 2.708 79 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 79 T C 1.657 176.488 174.700 0.219 0.000 1.037 79 T CA 1.156 63.393 62.100 0.229 0.000 1.146 79 T CB -0.450 nan 68.868 nan 0.000 0.865 79 T HN 0.020 nan 8.240 nan 0.000 0.435 80 F N 1.595 121.454 119.950 -0.152 0.000 2.113 80 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 80 F C 2.131 177.909 175.800 -0.037 0.000 1.103 80 F CA 0.423 58.182 58.000 -0.402 0.000 1.248 80 F CB -0.250 38.072 39.000 -1.131 0.000 0.999 80 F HN 0.104 nan 8.300 nan 0.000 0.475 81 I N -0.033 120.590 120.570 0.088 0.000 2.208 81 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 81 I C 2.439 178.540 176.117 -0.027 0.000 1.097 81 I CA 1.902 63.202 61.300 -0.000 0.000 1.363 81 I CB -1.698 36.392 38.000 0.150 0.000 1.051 81 I HN 0.261 nan 8.210 nan 0.000 0.413 82 H N 1.212 120.271 119.070 -0.018 0.000 2.353 82 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 82 H C 2.192 177.494 175.328 -0.043 0.000 1.090 82 H CA 2.021 58.060 56.048 -0.016 0.000 1.327 82 H CB 0.157 29.927 29.762 0.014 0.000 1.383 82 H HN 0.282 nan 8.280 nan 0.000 0.508 83 A N 0.128 122.941 122.820 -0.011 0.000 1.898 83 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 83 A C 2.232 179.828 177.584 0.020 0.000 1.181 83 A CA 1.429 53.439 52.037 -0.044 0.000 0.620 83 A CB -0.682 18.337 19.000 0.032 0.000 0.819 83 A HN 0.388 nan 8.150 nan 0.000 0.442 84 L N 0.224 121.347 121.223 -0.166 0.000 2.083 84 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 84 L C 1.408 178.200 176.870 -0.130 0.000 1.083 84 L CA 1.894 56.590 54.840 -0.241 0.000 0.752 84 L CB -0.771 40.995 42.059 -0.489 0.000 0.899 84 L HN 0.321 nan 8.230 nan 0.000 0.433 85 D N -0.852 119.458 120.400 -0.150 0.000 2.347 85 D HA -0.005 4.634 4.640 -0.000 0.000 0.215 85 D C 0.532 176.745 176.300 -0.144 0.000 0.976 85 D CA 0.561 54.479 54.000 -0.138 0.000 0.884 85 D CB 0.018 40.736 40.800 -0.136 0.000 0.915 85 D HN 0.369 nan 8.370 nan 0.000 0.526 86 N N 0.263 118.867 118.700 -0.161 0.000 2.642 86 N HA -0.018 4.722 4.740 -0.000 0.000 0.308 86 N C -0.644 174.839 175.510 -0.044 0.000 1.914 86 N CA -0.317 52.640 53.050 -0.154 0.000 0.893 86 N CB 0.785 39.082 38.487 -0.315 0.000 1.322 86 N HN 0.215 nan 8.380 nan 0.000 0.490 87 W N 1.668 122.862 121.300 -0.178 0.000 2.264 87 W HA -0.002 4.658 4.660 0.000 0.000 0.331 87 W C 0.546 176.996 176.519 -0.115 0.000 1.364 87 W CA 0.501 57.760 57.345 -0.143 0.000 1.253 87 W CB 0.581 29.971 29.460 -0.117 0.000 1.215 87 W HN 0.205 nan 8.180 nan 0.000 0.561 88 K N 3.872 123.773 120.400 -0.832 0.000 2.469 88 K HA 0.321 4.641 4.320 -0.000 0.000 0.204 88 K C 0.914 177.001 176.600 -0.855 0.000 1.047 88 K CA 0.409 56.298 56.287 -0.662 0.000 1.072 88 K CB 0.146 32.367 32.500 -0.464 0.000 0.863 88 K HN 1.104 nan 8.250 nan 0.000 0.530 89 G N 0.926 108.752 108.800 -1.624 0.000 2.148 89 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 89 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 89 G C -0.028 174.548 174.900 -0.540 0.000 0.981 89 G CA 0.185 44.779 45.100 -0.843 0.000 0.670 89 G HN 0.556 nan 8.290 nan 0.000 0.528 90 D N 0.629 120.555 120.400 -0.790 0.000 2.517 90 D HA 0.570 5.210 4.640 -0.000 0.000 0.220 90 D C 1.814 178.178 176.300 0.106 0.000 1.158 90 D CA 0.698 54.548 54.000 -0.250 0.000 0.992 90 D CB 0.330 41.004 40.800 -0.210 0.000 1.058 90 D HN 0.628 nan 8.370 nan 0.000 0.516 91 V N 4.286 124.330 119.914 0.217 0.000 2.427 91 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 91 V C 2.296 178.500 176.094 0.184 0.000 1.051 91 V CA 1.862 64.351 62.300 0.315 0.000 1.048 91 V CB -0.541 31.397 31.823 0.192 0.000 0.666 91 V HN 0.381 nan 8.190 nan 0.000 0.456 92 K N -1.344 119.138 120.400 0.137 0.000 2.063 92 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 92 K C 1.989 178.691 176.600 0.170 0.000 1.048 92 K CA 2.089 58.439 56.287 0.104 0.000 0.928 92 K CB -0.380 32.177 32.500 0.095 0.000 0.713 92 K HN 0.779 nan 8.250 nan 0.000 0.442 93 W N 1.096 122.450 121.300 0.091 0.000 2.355 93 W HA -0.189 4.471 4.660 0.000 0.000 0.309 93 W C 1.939 178.615 176.519 0.261 0.000 1.206 93 W CA 2.315 59.753 57.345 0.155 0.000 1.284 93 W CB -0.451 29.085 29.460 0.127 0.000 1.145 93 W HN 0.176 nan 8.180 nan 0.000 0.502 94 A N 0.705 123.740 122.820 0.359 0.000 1.908 94 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 94 A C 1.986 179.561 177.584 -0.016 0.000 1.181 94 A CA 2.114 54.295 52.037 0.240 0.000 0.627 94 A CB -0.821 18.522 19.000 0.571 0.000 0.818 94 A HN 0.386 nan 8.150 nan 0.000 0.445 95 K N -0.542 119.788 120.400 -0.116 0.000 2.032 95 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 95 K C 2.483 179.060 176.600 -0.038 0.000 1.048 95 K CA 1.591 57.677 56.287 -0.336 0.000 0.927 95 K CB -0.244 31.963 32.500 -0.488 0.000 0.712 95 K HN 0.490 nan 8.250 nan 0.000 0.441 96 S N -0.002 115.670 115.700 -0.047 0.000 2.387 96 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 96 S C 1.676 176.193 174.600 -0.139 0.000 1.026 96 S CA 0.658 58.840 58.200 -0.030 0.000 0.972 96 S CB -0.257 62.929 63.200 -0.023 0.000 0.814 96 S HN 0.502 nan 8.310 nan 0.000 0.477 97 W N 1.514 122.518 121.300 -0.493 0.000 2.354 97 W HA -0.096 4.563 4.660 -0.001 0.000 0.315 97 W C 1.952 178.220 176.519 -0.418 0.000 1.206 97 W CA 1.494 58.482 57.345 -0.595 0.000 1.290 97 W CB -0.607 28.201 29.460 -1.087 0.000 1.152 97 W HN 0.375 nan 8.180 nan 0.000 0.489 98 L N 0.259 121.408 121.223 -0.124 0.000 2.017 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 98 L C 2.304 179.036 176.870 -0.230 0.000 1.073 98 L CA 2.111 56.831 54.840 -0.200 0.000 0.745 98 L CB -1.397 40.491 42.059 -0.284 0.000 0.894 98 L HN -0.029 nan 8.230 nan 0.000 0.432 99 V N 0.522 120.385 119.914 -0.085 0.000 2.252 99 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 99 V C 2.421 178.479 176.094 -0.060 0.000 1.056 99 V CA 2.271 64.649 62.300 0.129 0.000 1.022 99 V CB -0.899 31.093 31.823 0.281 0.000 0.641 99 V HN 0.565 nan 8.190 nan 0.000 0.445 100 N N -0.829 117.797 118.700 -0.123 0.000 2.244 100 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 100 N C 1.861 177.144 175.510 -0.378 0.000 1.016 100 N CA 1.653 54.612 53.050 -0.151 0.000 0.866 100 N CB -0.307 38.108 38.487 -0.120 0.000 0.980 100 N HN 0.678 nan 8.380 nan 0.000 0.430 101 H N 1.256 119.916 119.070 -0.684 0.000 2.353 101 H HA 0.081 4.637 4.556 -0.000 0.000 0.300 101 H C 2.129 177.199 175.328 -0.430 0.000 1.090 101 H CA 1.370 56.967 56.048 -0.751 0.000 1.327 101 H CB -0.093 28.933 29.762 -1.226 0.000 1.383 101 H HN 0.109 nan 8.280 nan 0.000 0.508 102 I N 0.198 120.552 120.570 -0.360 0.000 2.133 102 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 102 I C 2.275 177.952 176.117 -0.734 0.000 1.074 102 I CA 1.435 62.528 61.300 -0.345 0.000 1.342 102 I CB -0.248 37.663 38.000 -0.148 0.000 1.053 102 I HN 0.205 nan 8.210 nan 0.000 0.404 103 K N 0.065 119.872 120.400 -0.987 0.000 2.211 103 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 103 K C 1.969 178.078 176.600 -0.819 0.000 1.050 103 K CA 1.917 57.261 56.287 -1.572 0.000 0.945 103 K CB -0.109 31.192 32.500 -1.999 0.000 0.732 103 K HN 0.549 nan 8.250 nan 0.000 0.451 104 T N -1.973 112.307 114.554 -0.457 0.000 3.038 104 T HA 0.122 4.472 4.350 -0.000 0.000 0.244 104 T C 1.756 176.298 174.700 -0.263 0.000 1.016 104 T CA -0.121 61.854 62.100 -0.208 0.000 1.098 104 T CB 0.155 68.969 68.868 -0.089 0.000 0.954 104 T HN -0.141 nan 8.240 nan 0.000 0.469 105 I N 2.094 122.389 120.570 -0.457 0.000 2.512 105 I HA 0.145 4.315 4.170 -0.000 0.000 0.247 105 I C 1.976 177.803 176.117 -0.482 0.000 1.094 105 I CA 0.823 61.786 61.300 -0.562 0.000 1.427 105 I CB -1.016 36.419 38.000 -0.941 0.000 1.149 105 I HN 0.139 nan 8.210 nan 0.000 0.438 106 D N 1.024 121.128 120.400 -0.492 0.000 2.117 106 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 106 D C 2.266 178.225 176.300 -0.569 0.000 0.987 106 D CA 1.193 54.961 54.000 -0.388 0.000 0.829 106 D CB -0.359 40.475 40.800 0.057 0.000 0.961 106 D HN 0.271 nan 8.370 nan 0.000 0.460 107 F N 0.795 120.503 119.950 -0.403 0.000 2.373 107 F HA -0.151 4.376 4.527 0.000 0.000 0.300 107 F C 2.136 177.841 175.800 -0.159 0.000 1.080 107 F CA 0.212 58.069 58.000 -0.238 0.000 1.417 107 F CB 0.213 39.123 39.000 -0.149 0.000 1.070 107 F HN -0.131 nan 8.300 nan 0.000 0.546 108 K N 0.228 120.644 120.400 0.027 0.000 2.211 108 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 108 K C 1.439 178.213 176.600 0.289 0.000 1.050 108 K CA 1.154 57.538 56.287 0.162 0.000 0.945 108 K CB -0.789 31.825 32.500 0.190 0.000 0.732 108 K HN 0.496 nan 8.250 nan 0.000 0.451 109 Y N 0.298 120.723 120.300 0.208 0.000 2.529 109 Y HA 0.280 4.830 4.550 0.001 0.000 0.290 109 Y C 0.016 175.992 175.900 0.126 0.000 1.177 109 Y CA -0.962 57.088 58.100 -0.083 0.000 1.305 109 Y CB -0.867 37.218 38.460 -0.624 0.000 1.047 109 Y HN -0.276 nan 8.280 nan 0.000 0.522 110 K N 1.578 122.209 120.400 0.384 0.000 2.504 110 K HA 0.135 4.455 4.320 -0.000 0.000 0.278 110 K C 1.276 178.044 176.600 0.280 0.000 1.025 110 K CA 1.192 57.698 56.287 0.364 0.000 1.093 110 K CB -0.240 32.326 32.500 0.110 0.000 0.873 110 K HN 0.703 nan 8.250 nan 0.000 0.483 111 G N 3.027 112.006 108.800 0.298 0.000 2.184 111 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 111 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 111 G C 0.573 175.600 174.900 0.213 0.000 0.975 111 G CA 0.677 45.893 45.100 0.192 0.000 0.642 111 G HN 0.677 nan 8.290 nan 0.000 0.536 112 K N -0.389 120.167 120.400 0.261 0.000 2.373 112 K HA 0.462 4.782 4.320 -0.000 0.000 0.200 112 K C 1.151 177.821 176.600 0.117 0.000 1.054 112 K CA 0.695 57.106 56.287 0.205 0.000 1.065 112 K CB 0.664 33.344 32.500 0.301 0.000 0.886 112 K HN 0.735 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.603 120.570 0.055 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.217 61.300 -0.138 0.000 1.566 113 I CB 0.000 37.739 38.000 -0.435 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494