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_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 0.000 174.629 174.900 -0.451 0.000 0.946 1 G CA 0.000 44.885 45.100 -0.359 0.000 0.502 2 F N 2.209 122.126 119.950 -0.055 0.000 2.403 2 F HA 0.632 5.160 4.527 0.002 0.000 0.326 2 F C -1.240 174.556 175.800 -0.006 0.000 1.081 2 F CA -2.115 55.851 58.000 -0.057 0.000 1.041 2 F CB 1.166 40.102 39.000 -0.106 0.000 1.234 2 F HN 0.238 nan 8.300 nan 0.000 0.503 3 P HA 0.065 nan 4.420 nan 0.000 0.267 3 P C -0.682 176.742 177.300 0.207 0.000 1.200 3 P CA -0.037 63.147 63.100 0.140 0.000 0.772 3 P CB 0.651 32.408 31.700 0.095 0.000 0.855 4 I N 4.221 124.912 120.570 0.201 0.000 2.304 4 I HA 0.236 4.406 4.170 0.000 0.000 0.291 4 I C -1.745 174.531 176.117 0.266 0.000 1.018 4 I CA -3.247 58.223 61.300 0.282 0.000 1.260 4 I CB -0.310 37.842 38.000 0.253 0.000 1.390 4 I HN 0.234 nan 8.210 nan 0.000 0.475 5 P HA 0.178 nan 4.420 nan 0.000 0.268 5 P C -0.785 176.650 177.300 0.226 0.000 1.208 5 P CA -0.030 63.171 63.100 0.168 0.000 0.777 5 P CB 0.729 32.452 31.700 0.038 0.000 0.875 6 D N 0.621 121.107 120.400 0.144 0.000 2.616 6 D HA 0.278 4.919 4.640 0.000 0.000 0.238 6 D C -2.200 174.153 176.300 0.088 0.000 1.354 6 D CA -1.306 52.776 54.000 0.137 0.000 0.970 6 D CB 0.397 41.267 40.800 0.117 0.000 1.369 6 D HN 0.233 nan 8.370 nan 0.000 0.585 7 P HA 0.051 nan 4.420 nan 0.000 0.269 7 P C -0.735 176.662 177.300 0.162 0.000 1.209 7 P CA -0.225 62.949 63.100 0.122 0.000 0.776 7 P CB 0.402 32.156 31.700 0.090 0.000 0.876 8 Y N 1.413 121.771 120.300 0.096 0.000 2.518 8 Y HA 0.214 4.764 4.550 0.000 0.000 0.337 8 Y C -0.181 175.844 175.900 0.208 0.000 1.261 8 Y CA 0.065 58.262 58.100 0.161 0.000 1.856 8 Y CB -0.425 38.124 38.460 0.149 0.000 1.798 8 Y HN 0.325 nan 8.280 nan 0.000 0.440 9 C N 3.657 122.917 119.300 -0.068 0.000 2.889 9 C HA 0.243 4.703 4.460 0.000 0.000 0.307 9 C C -0.574 174.001 174.990 -0.692 0.000 1.251 9 C CA -1.370 57.547 59.018 -0.168 0.000 1.593 9 C CB 0.709 28.425 27.740 -0.041 0.000 2.104 9 C HN 0.922 nan 8.230 nan 0.000 0.476 10 W N 2.818 123.427 121.300 -1.153 0.000 2.170 10 W HA 0.404 5.066 4.660 0.004 0.000 0.342 10 W C -0.096 176.042 176.519 -0.634 0.000 1.294 10 W CA 0.876 57.341 57.345 -1.466 0.000 1.246 10 W CB 0.479 29.396 29.460 -0.904 0.000 1.156 10 W HN 0.825 nan 8.180 nan 0.000 0.572 11 D N 3.264 123.135 120.400 -0.882 0.000 2.592 11 D HA 0.158 4.798 4.640 0.000 0.000 0.263 11 D C 0.904 176.506 176.300 -1.163 0.000 1.132 11 D CA -0.536 53.106 54.000 -0.597 0.000 0.996 11 D CB 0.541 41.176 40.800 -0.274 0.000 1.442 11 D HN 0.473 nan 8.370 nan 0.000 0.486 12 I N -1.266 118.909 120.570 -0.658 0.000 2.916 12 I HA -0.113 4.057 4.170 0.000 0.000 0.267 12 I C 1.398 177.249 176.117 -0.442 0.000 1.263 12 I CA 1.215 62.179 61.300 -0.559 0.000 1.471 12 I CB -0.462 37.456 38.000 -0.136 0.000 1.089 12 I HN 0.360 nan 8.210 nan 0.000 0.468 13 S N 1.228 116.678 115.700 -0.416 0.000 2.469 13 S HA -0.081 4.390 4.470 0.000 0.000 0.238 13 S C 1.485 175.803 174.600 -0.471 0.000 0.998 13 S CA 0.751 58.718 58.200 -0.388 0.000 0.957 13 S CB -0.958 61.990 63.200 -0.420 0.000 0.764 13 S HN 0.602 nan 8.310 nan 0.000 0.514 14 F N 1.587 121.248 119.950 -0.481 0.000 2.765 14 F HA 0.384 4.910 4.527 -0.000 0.000 0.302 14 F C 1.393 177.224 175.800 0.051 0.000 1.111 14 F CA -0.524 57.306 58.000 -0.285 0.000 1.359 14 F CB 0.001 38.606 39.000 -0.659 0.000 1.097 14 F HN -0.080 nan 8.300 nan 0.000 0.577 15 R N 0.509 120.994 120.500 -0.024 0.000 2.538 15 R HA -0.007 4.334 4.340 0.000 0.000 0.282 15 R C 1.509 177.662 176.300 -0.245 0.000 1.009 15 R CA 0.895 56.949 56.100 -0.078 0.000 1.063 15 R CB 0.444 30.436 30.300 -0.514 0.000 0.945 15 R HN 0.201 nan 8.270 nan 0.000 0.414 16 T N -0.374 114.147 114.554 -0.054 0.000 3.014 16 T HA 0.079 4.429 4.350 0.000 0.000 0.250 16 T C 0.576 175.257 174.700 -0.032 0.000 1.060 16 T CA -0.087 62.043 62.100 0.051 0.000 1.040 16 T CB 0.188 69.360 68.868 0.507 0.000 0.971 16 T HN 0.646 nan 8.240 nan 0.000 0.497 17 F N -0.921 119.088 119.950 0.098 0.000 2.544 17 F HA -0.124 4.402 4.527 -0.001 0.000 0.389 17 F C -0.509 175.159 175.800 -0.221 0.000 0.588 17 F CA -0.337 57.609 58.000 -0.091 0.000 1.461 17 F CB -2.393 36.475 39.000 -0.219 0.000 1.995 17 F HN 0.339 nan 8.300 nan 0.000 0.282 18 Y N 0.684 121.077 120.300 0.156 0.000 2.417 18 Y HA 0.395 4.944 4.550 -0.003 0.000 0.336 18 Y C 1.587 177.523 175.900 0.061 0.000 0.961 18 Y CA -0.149 58.020 58.100 0.113 0.000 1.215 18 Y CB 1.078 39.607 38.460 0.115 0.000 1.120 18 Y HN 0.179 nan 8.280 nan 0.000 0.499 19 T N 0.100 114.739 114.554 0.142 0.000 2.720 19 T HA -0.224 4.126 4.350 0.000 0.000 0.268 19 T C 1.865 176.586 174.700 0.034 0.000 1.037 19 T CA 1.394 63.531 62.100 0.062 0.000 1.144 19 T CB -0.050 68.840 68.868 0.037 0.000 0.864 19 T HN 0.682 nan 8.240 nan 0.000 0.444 20 I N 1.193 121.798 120.570 0.058 0.000 2.226 20 I HA -0.109 4.061 4.170 0.000 0.000 0.245 20 I C 2.367 178.488 176.117 0.006 0.000 1.100 20 I CA 1.182 62.496 61.300 0.024 0.000 1.374 20 I CB -0.528 37.495 38.000 0.039 0.000 1.057 20 I HN 0.198 nan 8.210 nan 0.000 0.413 21 V N 1.627 121.566 119.914 0.041 0.000 2.261 21 V HA -0.291 3.830 4.120 0.000 0.000 0.246 21 V C 2.288 178.247 176.094 -0.225 0.000 1.047 21 V CA 2.247 64.525 62.300 -0.038 0.000 1.015 21 V CB -0.894 30.978 31.823 0.081 0.000 0.642 21 V HN 0.386 nan 8.190 nan 0.000 0.446 22 D N 0.117 120.483 120.400 -0.057 0.000 2.104 22 D HA -0.176 4.464 4.640 0.000 0.000 0.194 22 D C 1.933 178.045 176.300 -0.314 0.000 0.994 22 D CA 1.584 55.553 54.000 -0.052 0.000 0.830 22 D CB -0.456 40.363 40.800 0.030 0.000 0.959 22 D HN 0.412 nan 8.370 nan 0.000 0.452 23 D N 0.761 121.001 120.400 -0.266 0.000 2.123 23 D HA -0.128 4.512 4.640 0.000 0.000 0.196 23 D C 1.991 178.168 176.300 -0.204 0.000 0.992 23 D CA 0.795 54.634 54.000 -0.267 0.000 0.833 23 D CB -0.258 40.440 40.800 -0.170 0.000 0.954 23 D HN 0.413 nan 8.370 nan 0.000 0.455 24 E N -0.300 119.806 120.200 -0.157 0.000 2.077 24 E HA -0.171 4.179 4.350 0.000 0.000 0.193 24 E C 2.028 178.542 176.600 -0.143 0.000 0.989 24 E CA 0.748 57.070 56.400 -0.129 0.000 0.800 24 E CB -0.238 29.443 29.700 -0.032 0.000 0.746 24 E HN 0.573 nan 8.360 nan 0.000 0.452 25 H N 0.677 119.608 119.070 -0.232 0.000 2.387 25 H HA -0.100 4.458 4.556 0.003 0.000 0.299 25 H C 2.057 177.424 175.328 0.065 0.000 1.099 25 H CA 1.039 57.044 56.048 -0.072 0.000 1.315 25 H CB 0.114 29.990 29.762 0.191 0.000 1.380 25 H HN 0.015 nan 8.280 nan 0.000 0.513 26 K N -0.050 120.311 120.400 -0.065 0.000 2.103 26 K HA -0.143 4.177 4.320 0.000 0.000 0.207 26 K C 2.426 179.049 176.600 0.038 0.000 1.048 26 K CA 1.798 58.016 56.287 -0.116 0.000 0.930 26 K CB -0.125 32.129 32.500 -0.411 0.000 0.716 26 K HN 0.433 nan 8.250 nan 0.000 0.444 27 T N -0.625 113.926 114.554 -0.005 0.000 2.951 27 T HA 0.004 4.354 4.350 0.000 0.000 0.268 27 T C 1.816 176.533 174.700 0.028 0.000 1.073 27 T CA 0.548 62.648 62.100 -0.000 0.000 1.134 27 T CB -0.119 68.732 68.868 -0.030 0.000 0.884 27 T HN 0.037 nan 8.240 nan 0.000 0.479 28 L N -1.182 120.069 121.223 0.048 0.000 2.095 28 L HA 0.164 4.504 4.340 0.000 0.000 0.204 28 L C 2.533 179.415 176.870 0.021 0.000 1.080 28 L CA 1.096 55.940 54.840 0.007 0.000 0.759 28 L CB -0.864 41.180 42.059 -0.026 0.000 0.914 28 L HN 0.174 nan 8.230 nan 0.000 0.439 29 F N 1.285 121.242 119.950 0.012 0.000 2.065 29 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 29 F C 2.536 178.392 175.800 0.094 0.000 1.112 29 F CA 2.302 60.305 58.000 0.006 0.000 1.212 29 F CB -0.684 38.216 39.000 -0.166 0.000 0.975 29 F HN 0.204 nan 8.300 nan 0.000 0.476 30 N N 0.044 118.870 118.700 0.210 0.000 2.069 30 N HA -0.146 4.595 4.740 0.000 0.000 0.191 30 N C 2.100 177.636 175.510 0.043 0.000 1.031 30 N CA 1.750 54.861 53.050 0.101 0.000 0.852 30 N CB -0.762 37.750 38.487 0.043 0.000 1.018 30 N HN 0.220 nan 8.380 nan 0.000 0.423 31 G N 0.403 109.209 108.800 0.011 0.000 2.440 31 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 31 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 31 G C 1.545 176.413 174.900 -0.055 0.000 1.154 31 G CA 1.039 46.107 45.100 -0.052 0.000 0.767 31 G HN 0.400 nan 8.290 nan 0.000 0.552 32 I N -0.036 120.549 120.570 0.024 0.000 2.353 32 I HA -0.032 4.138 4.170 0.000 0.000 0.248 32 I C 2.518 178.652 176.117 0.028 0.000 1.119 32 I CA 0.307 61.614 61.300 0.013 0.000 1.417 32 I CB -0.131 37.882 38.000 0.021 0.000 1.078 32 I HN 0.177 nan 8.210 nan 0.000 0.421 33 L N 0.898 122.198 121.223 0.129 0.000 2.017 33 L HA -0.186 4.154 4.340 0.000 0.000 0.208 33 L C 2.340 179.197 176.870 -0.023 0.000 1.073 33 L CA 1.864 56.768 54.840 0.107 0.000 0.745 33 L CB -0.403 41.759 42.059 0.171 0.000 0.894 33 L HN 0.110 nan 8.230 nan 0.000 0.432 34 L N -1.047 120.093 121.223 -0.139 0.000 2.012 34 L HA -0.272 4.069 4.340 0.000 0.000 0.210 34 L C 2.584 179.290 176.870 -0.273 0.000 1.073 34 L CA 1.531 56.119 54.840 -0.420 0.000 0.748 34 L CB -0.714 40.879 42.059 -0.777 0.000 0.891 34 L HN 0.322 nan 8.230 nan 0.000 0.431 35 L N -0.253 120.903 121.223 -0.112 0.000 2.127 35 L HA -0.215 4.125 4.340 0.000 0.000 0.211 35 L C 2.904 179.841 176.870 0.113 0.000 1.089 35 L CA 1.566 56.442 54.840 0.060 0.000 0.757 35 L CB -0.549 41.521 42.059 0.017 0.000 0.899 35 L HN 0.447 nan 8.230 nan 0.000 0.434 36 S N -0.895 114.840 115.700 0.058 0.000 2.402 36 S HA -0.220 4.250 4.470 0.000 0.000 0.229 36 S C 1.830 176.474 174.600 0.072 0.000 1.021 36 S CA 0.893 59.131 58.200 0.063 0.000 0.974 36 S CB -0.223 62.993 63.200 0.027 0.000 0.800 36 S HN 0.495 nan 8.310 nan 0.000 0.484 37 Q N 1.070 120.910 119.800 0.066 0.000 2.083 37 Q HA 0.351 4.691 4.340 0.000 0.000 0.198 37 Q C 0.572 176.650 176.000 0.130 0.000 0.969 37 Q CA 1.069 56.923 55.803 0.086 0.000 0.838 37 Q CB -0.031 28.750 28.738 0.071 0.000 0.900 37 Q HN 0.721 nan 8.270 nan 0.000 0.436 38 A N 1.055 123.996 122.820 0.202 0.000 2.509 38 A HA 0.186 4.506 4.320 0.000 0.000 0.282 38 A C -1.707 176.020 177.584 0.237 0.000 1.054 38 A CA -0.736 51.420 52.037 0.199 0.000 0.820 38 A CB 0.988 20.088 19.000 0.166 0.000 1.333 38 A HN 0.015 nan 8.150 nan 0.000 0.409 39 D N 3.065 123.568 120.400 0.171 0.000 2.545 39 D HA 0.142 4.782 4.640 0.000 0.000 0.227 39 D C 0.330 176.707 176.300 0.128 0.000 1.150 39 D CA 0.499 54.622 54.000 0.205 0.000 1.046 39 D CB -0.219 40.724 40.800 0.239 0.000 1.098 39 D HN 0.682 nan 8.370 nan 0.000 0.502 40 N N 0.003 118.733 118.700 0.051 0.000 2.701 40 N HA 0.471 5.211 4.740 0.000 0.000 0.290 40 N C 0.674 176.153 175.510 -0.053 0.000 1.338 40 N CA -0.902 52.127 53.050 -0.034 0.000 0.799 40 N CB 1.130 39.536 38.487 -0.134 0.000 1.491 40 N HN -0.006 nan 8.380 nan 0.000 0.540 41 A N 0.228 123.011 122.820 -0.062 0.000 1.898 41 A HA -0.168 4.152 4.320 0.000 0.000 0.216 41 A C 1.601 179.138 177.584 -0.078 0.000 1.181 41 A CA 1.518 53.517 52.037 -0.063 0.000 0.620 41 A CB -0.720 18.250 19.000 -0.049 0.000 0.819 41 A HN 0.788 nan 8.150 nan 0.000 0.442 42 D N -0.752 119.584 120.400 -0.106 0.000 2.092 42 D HA -0.176 4.464 4.640 0.000 0.000 0.193 42 D C 1.700 178.004 176.300 0.007 0.000 0.994 42 D CA 1.718 55.671 54.000 -0.078 0.000 0.828 42 D CB -0.488 40.240 40.800 -0.118 0.000 0.963 42 D HN 0.745 nan 8.370 nan 0.000 0.450 43 H N -0.240 118.788 119.070 -0.069 0.000 2.387 43 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 43 H C 2.175 177.406 175.328 -0.162 0.000 1.090 43 H CA 0.303 56.296 56.048 -0.092 0.000 1.332 43 H CB 0.122 29.845 29.762 -0.066 0.000 1.386 43 H HN 0.021 nan 8.280 nan 0.000 0.516 44 L N 1.180 122.351 121.223 -0.087 0.000 2.056 44 L HA -0.151 4.189 4.340 0.000 0.000 0.207 44 L C 1.563 178.314 176.870 -0.199 0.000 1.078 44 L CA 1.592 56.270 54.840 -0.269 0.000 0.749 44 L CB -0.506 41.335 42.059 -0.364 0.000 0.901 44 L HN 0.213 nan 8.230 nan 0.000 0.433 45 N N -0.813 117.813 118.700 -0.122 0.000 2.043 45 N HA -0.265 4.475 4.740 0.000 0.000 0.193 45 N C 1.731 177.187 175.510 -0.090 0.000 1.037 45 N CA 1.270 54.261 53.050 -0.098 0.000 0.851 45 N CB -0.114 38.334 38.487 -0.065 0.000 1.027 45 N HN 0.340 nan 8.380 nan 0.000 0.422 46 E N 1.160 121.323 120.200 -0.062 0.000 2.038 46 E HA -0.173 4.178 4.350 0.000 0.000 0.195 46 E C 1.839 178.387 176.600 -0.088 0.000 1.000 46 E CA 0.825 57.193 56.400 -0.054 0.000 0.803 46 E CB -0.371 29.316 29.700 -0.022 0.000 0.750 46 E HN 0.208 nan 8.360 nan 0.000 0.448 47 L N 0.599 121.749 121.223 -0.122 0.000 1.994 47 L HA -0.139 4.201 4.340 0.000 0.000 0.208 47 L C 2.384 179.148 176.870 -0.178 0.000 1.071 47 L CA 2.066 56.815 54.840 -0.152 0.000 0.745 47 L CB -0.711 41.220 42.059 -0.214 0.000 0.892 47 L HN 0.045 nan 8.230 nan 0.000 0.431 48 R N -0.121 120.255 120.500 -0.206 0.000 2.081 48 R HA -0.178 4.162 4.340 0.000 0.000 0.235 48 R C 2.537 178.743 176.300 -0.156 0.000 1.131 48 R CA 1.978 57.953 56.100 -0.208 0.000 0.960 48 R CB -0.591 29.587 30.300 -0.205 0.000 0.856 48 R HN 0.484 nan 8.270 nan 0.000 0.436 49 R N -0.611 119.818 120.500 -0.117 0.000 2.070 49 R HA -0.129 4.211 4.340 0.000 0.000 0.233 49 R C 2.073 178.319 176.300 -0.089 0.000 1.137 49 R CA 2.063 58.111 56.100 -0.086 0.000 0.945 49 R CB -0.761 29.501 30.300 -0.063 0.000 0.845 49 R HN 0.365 nan 8.270 nan 0.000 0.430 50 C N 0.141 119.388 119.300 -0.089 0.000 2.422 50 C HA -0.048 4.412 4.460 0.000 0.000 0.279 50 C C 2.652 177.573 174.990 -0.115 0.000 1.305 50 C CA 1.255 60.229 59.018 -0.073 0.000 1.757 50 C CB -0.876 26.828 27.740 -0.059 0.000 1.962 50 C HN 0.625 nan 8.230 nan 0.000 0.499 51 T N 0.452 114.879 114.554 -0.212 0.000 2.770 51 T HA -0.020 4.330 4.350 0.000 0.000 0.263 51 T C 2.082 176.479 174.700 -0.505 0.000 1.039 51 T CA 1.707 63.529 62.100 -0.463 0.000 1.142 51 T CB -0.658 67.929 68.868 -0.468 0.000 0.868 51 T HN 0.650 nan 8.240 nan 0.000 0.435 52 G N 1.565 110.211 108.800 -0.257 0.000 2.446 52 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 52 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 52 G C 1.509 176.376 174.900 -0.055 0.000 1.168 52 G CA 1.170 46.199 45.100 -0.117 0.000 0.771 52 G HN 0.472 nan 8.290 nan 0.000 0.551 53 K N -0.318 120.053 120.400 -0.047 0.000 2.025 53 K HA -0.160 4.160 4.320 0.000 0.000 0.207 53 K C 2.287 178.905 176.600 0.030 0.000 1.049 53 K CA 1.500 57.786 56.287 -0.001 0.000 0.933 53 K CB -0.334 32.166 32.500 0.001 0.000 0.714 53 K HN 0.415 nan 8.250 nan 0.000 0.438 54 H N -0.093 118.950 119.070 -0.046 0.000 2.321 54 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 54 H C 1.670 177.101 175.328 0.171 0.000 1.087 54 H CA 2.134 58.204 56.048 0.038 0.000 1.319 54 H CB -0.245 29.541 29.762 0.039 0.000 1.379 54 H HN 0.154 nan 8.280 nan 0.000 0.501 55 F N -0.074 119.702 119.950 -0.291 0.000 2.126 55 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 55 F C 2.504 178.211 175.800 -0.154 0.000 1.096 55 F CA 0.926 58.675 58.000 -0.419 0.000 1.255 55 F CB -1.318 37.445 39.000 -0.396 0.000 0.997 55 F HN 0.263 nan 8.300 nan 0.000 0.479 56 L N 0.500 121.788 121.223 0.108 0.000 2.027 56 L HA -0.181 4.159 4.340 0.000 0.000 0.206 56 L C 1.926 178.818 176.870 0.037 0.000 1.074 56 L CA 1.863 56.755 54.840 0.087 0.000 0.745 56 L CB -1.016 41.084 42.059 0.068 0.000 0.898 56 L HN 0.104 nan 8.230 nan 0.000 0.433 57 N N -1.109 117.586 118.700 -0.007 0.000 2.142 57 N HA -0.220 4.520 4.740 0.000 0.000 0.186 57 N C 1.697 177.164 175.510 -0.073 0.000 1.023 57 N CA 1.151 54.185 53.050 -0.026 0.000 0.852 57 N CB -0.080 38.403 38.487 -0.007 0.000 0.998 57 N HN 0.466 nan 8.380 nan 0.000 0.424 58 E N 1.196 121.311 120.200 -0.141 0.000 2.152 58 E HA -0.162 4.188 4.350 0.000 0.000 0.192 58 E C 1.734 178.271 176.600 -0.105 0.000 0.983 58 E CA 0.718 57.016 56.400 -0.170 0.000 0.818 58 E CB 0.217 29.799 29.700 -0.197 0.000 0.758 58 E HN 0.386 nan 8.360 nan 0.000 0.467 59 Q N 0.091 119.908 119.800 0.028 0.000 2.084 59 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 59 Q C 2.225 178.304 176.000 0.132 0.000 0.978 59 Q CA 1.504 57.413 55.803 0.176 0.000 0.844 59 Q CB 0.011 28.926 28.738 0.295 0.000 0.898 59 Q HN 0.338 nan 8.270 nan 0.000 0.426 60 Q N 0.032 119.856 119.800 0.039 0.000 2.079 60 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 60 Q C 2.109 178.073 176.000 -0.061 0.000 0.974 60 Q CA 0.837 56.634 55.803 -0.011 0.000 0.840 60 Q CB -0.120 28.611 28.738 -0.011 0.000 0.898 60 Q HN 0.245 nan 8.270 nan 0.000 0.430 61 L N 0.542 121.700 121.223 -0.109 0.000 2.042 61 L HA -0.191 4.149 4.340 0.000 0.000 0.210 61 L C 2.081 178.828 176.870 -0.205 0.000 1.076 61 L CA 1.727 56.458 54.840 -0.182 0.000 0.749 61 L CB -0.346 41.542 42.059 -0.285 0.000 0.893 61 L HN 0.260 nan 8.230 nan 0.000 0.432 62 M N -1.548 117.939 119.600 -0.188 0.000 2.067 62 M HA -0.269 4.211 4.480 0.000 0.000 0.260 62 M C 2.282 178.582 176.300 0.000 0.000 1.069 62 M CA 1.878 57.126 55.300 -0.085 0.000 1.117 62 M CB -0.474 32.213 32.600 0.145 0.000 1.334 62 M HN 0.316 nan 8.290 nan 0.000 0.407 63 Q N -0.162 119.593 119.800 -0.075 0.000 2.170 63 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 63 Q C 2.112 178.055 176.000 -0.095 0.000 0.976 63 Q CA 1.406 57.104 55.803 -0.175 0.000 0.858 63 Q CB -0.229 28.357 28.738 -0.254 0.000 0.907 63 Q HN 0.580 nan 8.270 nan 0.000 0.433 64 A N 0.002 122.780 122.820 -0.071 0.000 2.067 64 A HA -0.075 4.245 4.320 0.000 0.000 0.219 64 A C 1.804 179.374 177.584 -0.024 0.000 1.158 64 A CA 1.241 53.250 52.037 -0.048 0.000 0.661 64 A CB 0.121 19.095 19.000 -0.044 0.000 0.801 64 A HN 0.158 nan 8.150 nan 0.000 0.452 65 S N -0.814 114.880 115.700 -0.010 0.000 2.650 65 S HA 0.203 4.674 4.470 0.000 0.000 0.240 65 S C -0.067 174.564 174.600 0.052 0.000 1.007 65 S CA -0.230 57.985 58.200 0.026 0.000 0.984 65 S CB 0.117 63.340 63.200 0.039 0.000 0.910 65 S HN 0.606 nan 8.310 nan 0.000 0.509 66 Q N 0.572 120.389 119.800 0.028 0.000 2.435 66 Q HA -0.252 4.089 4.340 0.000 0.000 0.312 66 Q C -0.429 175.631 176.000 0.101 0.000 1.333 66 Q CA 0.345 56.162 55.803 0.022 0.000 0.883 66 Q CB -1.857 26.882 28.738 0.002 0.000 1.170 66 Q HN 0.790 nan 8.270 nan 0.000 0.443 67 Y N -0.603 119.703 120.300 0.009 0.000 2.805 67 Y HA -0.011 4.539 4.550 0.001 0.000 0.331 67 Y C 1.403 177.362 175.900 0.098 0.000 1.241 67 Y CA 0.484 58.621 58.100 0.063 0.000 1.546 67 Y CB 0.511 39.021 38.460 0.082 0.000 1.248 67 Y HN 0.369 nan 8.280 nan 0.000 0.559 68 A N 4.366 126.993 122.820 -0.321 0.000 2.066 68 A HA -0.029 4.291 4.320 0.000 0.000 0.218 68 A C 1.971 179.265 177.584 -0.484 0.000 1.157 68 A CA 1.276 53.127 52.037 -0.310 0.000 0.670 68 A CB -0.785 18.096 19.000 -0.198 0.000 0.804 68 A HN 1.015 nan 8.150 nan 0.000 0.453 69 G N -2.438 105.664 108.800 -1.163 0.000 3.233 69 G HA2 0.118 4.078 3.960 0.000 0.000 0.227 69 G HA3 0.118 4.078 3.960 0.000 0.000 0.227 69 G C 0.980 175.810 174.900 -0.117 0.000 1.175 69 G CA 0.466 45.220 45.100 -0.577 0.000 0.781 69 G HN 0.530 nan 8.290 nan 0.000 0.542 70 Y N 2.031 122.270 120.300 -0.102 0.000 2.053 70 Y HA -0.236 4.314 4.550 0.000 0.000 0.277 70 Y C 2.763 178.714 175.900 0.085 0.000 1.159 70 Y CA 2.264 60.441 58.100 0.130 0.000 1.125 70 Y CB -0.282 38.242 38.460 0.107 0.000 0.969 70 Y HN 0.239 nan 8.280 nan 0.000 0.492 71 A N 0.282 123.106 122.820 0.007 0.000 1.883 71 A HA -0.265 4.056 4.320 0.000 0.000 0.217 71 A C 1.976 179.501 177.584 -0.099 0.000 1.186 71 A CA 2.190 54.188 52.037 -0.065 0.000 0.624 71 A CB -0.879 18.154 19.000 0.055 0.000 0.822 71 A HN 0.692 nan 8.150 nan 0.000 0.444 72 E N -1.520 118.657 120.200 -0.038 0.000 2.106 72 E HA -0.179 4.171 4.350 0.000 0.000 0.192 72 E C 1.885 178.474 176.600 -0.018 0.000 0.984 72 E CA 1.304 57.692 56.400 -0.020 0.000 0.806 72 E CB -0.358 29.337 29.700 -0.008 0.000 0.750 72 E HN 0.903 nan 8.360 nan 0.000 0.458 73 H N 0.693 119.681 119.070 -0.137 0.000 2.363 73 H HA -0.022 4.535 4.556 0.002 0.000 0.301 73 H C 2.125 177.200 175.328 -0.421 0.000 1.074 73 H CA 1.422 57.345 56.048 -0.208 0.000 1.354 73 H CB 0.273 29.979 29.762 -0.093 0.000 1.397 73 H HN -0.050 nan 8.280 nan 0.000 0.516 74 K N 0.800 121.028 120.400 -0.287 0.000 2.063 74 K HA -0.232 4.089 4.320 0.000 0.000 0.208 74 K C 2.252 178.791 176.600 -0.102 0.000 1.048 74 K CA 1.905 58.014 56.287 -0.296 0.000 0.928 74 K CB -0.009 32.184 32.500 -0.512 0.000 0.713 74 K HN 0.060 nan 8.250 nan 0.000 0.442 75 K N 0.509 120.866 120.400 -0.072 0.000 2.097 75 K HA -0.080 4.240 4.320 0.000 0.000 0.206 75 K C 1.776 178.416 176.600 0.066 0.000 1.049 75 K CA 1.461 57.752 56.287 0.008 0.000 0.933 75 K CB -0.379 32.125 32.500 0.007 0.000 0.717 75 K HN 0.267 nan 8.250 nan 0.000 0.442 76 A N 0.221 123.081 122.820 0.067 0.000 1.877 76 A HA -0.202 4.118 4.320 0.000 0.000 0.216 76 A C 1.977 179.716 177.584 0.258 0.000 1.186 76 A CA 1.907 54.058 52.037 0.191 0.000 0.620 76 A CB -1.057 18.039 19.000 0.160 0.000 0.822 76 A HN 0.607 nan 8.150 nan 0.000 0.443 77 H N -0.754 118.283 119.070 -0.055 0.000 2.321 77 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 77 H C 1.629 176.984 175.328 0.044 0.000 1.087 77 H CA 0.917 56.716 56.048 -0.416 0.000 1.319 77 H CB 0.031 29.385 29.762 -0.681 0.000 1.379 77 H HN 0.430 nan 8.280 nan 0.000 0.501 78 D N 0.385 120.911 120.400 0.210 0.000 2.144 78 D HA -0.126 4.514 4.640 0.000 0.000 0.199 78 D C 1.713 178.119 176.300 0.177 0.000 0.984 78 D CA 0.948 55.059 54.000 0.186 0.000 0.834 78 D CB -0.349 40.521 40.800 0.118 0.000 0.955 78 D HN 0.360 nan 8.370 nan 0.000 0.465 79 D N -0.327 120.177 120.400 0.174 0.000 2.117 79 D HA -0.136 4.504 4.640 0.000 0.000 0.197 79 D C 1.802 178.204 176.300 0.170 0.000 0.987 79 D CA 0.407 54.511 54.000 0.173 0.000 0.829 79 D CB -0.392 40.528 40.800 0.201 0.000 0.961 79 D HN 0.154 nan 8.370 nan 0.000 0.460 80 F N 1.488 121.390 119.950 -0.080 0.000 2.146 80 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 80 F C 2.145 177.882 175.800 -0.104 0.000 1.096 80 F CA 0.748 58.543 58.000 -0.341 0.000 1.275 80 F CB -0.195 38.229 39.000 -0.959 0.000 1.008 80 F HN -0.148 nan 8.300 nan 0.000 0.480 81 I N 0.082 120.681 120.570 0.048 0.000 2.194 81 I HA -0.366 3.804 4.170 0.000 0.000 0.246 81 I C 2.466 178.525 176.117 -0.097 0.000 1.093 81 I CA 2.109 63.374 61.300 -0.059 0.000 1.355 81 I CB -1.674 36.383 38.000 0.096 0.000 1.046 81 I HN 0.272 nan 8.210 nan 0.000 0.413 82 H N 1.578 120.598 119.070 -0.083 0.000 2.352 82 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 82 H C 2.106 177.362 175.328 -0.121 0.000 1.097 82 H CA 1.871 57.874 56.048 -0.074 0.000 1.311 82 H CB 0.161 29.904 29.762 -0.031 0.000 1.377 82 H HN -0.044 nan 8.280 nan 0.000 0.504 83 K N 0.384 120.659 120.400 -0.209 0.000 2.057 83 K HA -0.050 4.270 4.320 0.000 0.000 0.207 83 K C 2.442 178.895 176.600 -0.244 0.000 1.049 83 K CA 1.145 57.271 56.287 -0.268 0.000 0.931 83 K CB -0.559 31.773 32.500 -0.279 0.000 0.714 83 K HN 0.390 nan 8.250 nan 0.000 0.440 84 L N 0.734 121.721 121.223 -0.394 0.000 2.141 84 L HA -0.157 4.183 4.340 0.000 0.000 0.209 84 L C 1.344 178.097 176.870 -0.196 0.000 1.094 84 L CA 1.036 55.675 54.840 -0.335 0.000 0.763 84 L CB -0.331 41.425 42.059 -0.504 0.000 0.908 84 L HN 0.047 nan 8.230 nan 0.000 0.437 85 D N -0.759 119.513 120.400 -0.212 0.000 2.347 85 D HA -0.058 4.582 4.640 0.000 0.000 0.213 85 D C 1.489 177.685 176.300 -0.174 0.000 0.985 85 D CA 1.125 55.026 54.000 -0.166 0.000 0.879 85 D CB 0.177 40.895 40.800 -0.136 0.000 0.919 85 D HN 0.348 nan 8.370 nan 0.000 0.526 86 T N -3.177 111.240 114.554 -0.228 0.000 3.331 86 T HA 0.021 4.371 4.350 0.000 0.000 0.282 86 T C 0.262 174.912 174.700 -0.083 0.000 1.010 86 T CA -0.784 61.196 62.100 -0.200 0.000 0.928 86 T CB -0.603 68.046 68.868 -0.366 0.000 1.154 86 T HN 0.124 nan 8.240 nan 0.000 0.516 87 W N 3.950 125.119 121.300 -0.218 0.000 2.435 87 W HA 0.041 4.702 4.660 0.002 0.000 0.337 87 W C -0.440 175.997 176.519 -0.136 0.000 1.300 87 W CA 0.499 57.734 57.345 -0.182 0.000 1.298 87 W CB 0.612 29.979 29.460 -0.155 0.000 1.217 87 W HN 0.574 nan 8.180 nan 0.000 0.565 88 D N 2.475 122.447 120.400 -0.714 0.000 2.469 88 D HA 0.153 4.793 4.640 0.000 0.000 0.213 88 D C 1.421 177.188 176.300 -0.889 0.000 1.135 88 D CA 0.334 53.965 54.000 -0.615 0.000 0.834 88 D CB 0.048 40.598 40.800 -0.417 0.000 1.009 88 D HN 0.635 nan 8.370 nan 0.000 0.507 89 G N 0.890 108.629 108.800 -1.768 0.000 2.143 89 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 89 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 89 G C -0.079 174.328 174.900 -0.821 0.000 0.981 89 G CA 0.105 44.475 45.100 -1.216 0.000 0.665 89 G HN 0.469 nan 8.290 nan 0.000 0.528 90 D N 0.918 120.766 120.400 -0.919 0.000 2.498 90 D HA 0.382 5.022 4.640 0.000 0.000 0.229 90 D C 1.735 177.995 176.300 -0.067 0.000 1.188 90 D CA 0.171 53.960 54.000 -0.352 0.000 1.028 90 D CB 0.387 41.030 40.800 -0.262 0.000 1.087 90 D HN 0.100 nan 8.370 nan 0.000 0.510 91 V N 2.605 122.566 119.914 0.079 0.000 2.515 91 V HA -0.215 3.905 4.120 0.000 0.000 0.250 91 V C 2.412 178.595 176.094 0.148 0.000 1.058 91 V CA 1.736 64.189 62.300 0.254 0.000 1.064 91 V CB -0.483 31.457 31.823 0.196 0.000 0.675 91 V HN 0.493 nan 8.190 nan 0.000 0.461 92 T N -0.767 113.847 114.554 0.100 0.000 2.746 92 T HA -0.236 4.114 4.350 0.000 0.000 0.267 92 T C 1.717 176.500 174.700 0.138 0.000 1.039 92 T CA 2.053 64.200 62.100 0.078 0.000 1.142 92 T CB -0.378 68.528 68.868 0.064 0.000 0.866 92 T HN 0.604 nan 8.240 nan 0.000 0.444 93 Y N 2.300 122.654 120.300 0.090 0.000 2.081 93 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 93 Y C 2.550 178.608 175.900 0.264 0.000 1.163 93 Y CA 1.293 59.490 58.100 0.162 0.000 1.135 93 Y CB -0.820 37.725 38.460 0.141 0.000 0.970 93 Y HN 0.175 nan 8.280 nan 0.000 0.498 94 A N 0.462 123.568 122.820 0.475 0.000 1.883 94 A HA -0.246 4.074 4.320 0.000 0.000 0.217 94 A C 2.223 179.908 177.584 0.168 0.000 1.186 94 A CA 2.199 54.517 52.037 0.468 0.000 0.624 94 A CB -0.698 18.629 19.000 0.544 0.000 0.822 94 A HN 0.575 nan 8.150 nan 0.000 0.444 95 K N -0.604 119.778 120.400 -0.030 0.000 2.063 95 K HA -0.178 4.142 4.320 0.000 0.000 0.208 95 K C 1.905 178.530 176.600 0.042 0.000 1.048 95 K CA 1.781 57.921 56.287 -0.245 0.000 0.928 95 K CB -0.278 31.966 32.500 -0.426 0.000 0.713 95 K HN 0.562 nan 8.250 nan 0.000 0.442 96 N N -0.198 118.514 118.700 0.020 0.000 2.109 96 N HA -0.159 4.581 4.740 0.000 0.000 0.188 96 N C 1.332 176.814 175.510 -0.047 0.000 1.034 96 N CA 1.143 54.201 53.050 0.014 0.000 0.846 96 N CB -0.196 38.274 38.487 -0.028 0.000 1.010 96 N HN 0.265 nan 8.380 nan 0.000 0.425 97 W N 1.251 122.372 121.300 -0.298 0.000 2.318 97 W HA -0.211 4.448 4.660 -0.001 0.000 0.313 97 W C 2.016 178.364 176.519 -0.286 0.000 1.221 97 W CA 1.204 58.335 57.345 -0.357 0.000 1.266 97 W CB -0.504 28.665 29.460 -0.485 0.000 1.150 97 W HN 0.119 nan 8.180 nan 0.000 0.496 98 L N 0.084 121.306 121.223 -0.002 0.000 2.017 98 L HA -0.178 4.162 4.340 0.000 0.000 0.208 98 L C 2.308 179.008 176.870 -0.284 0.000 1.073 98 L CA 2.093 56.828 54.840 -0.175 0.000 0.745 98 L CB -1.329 40.621 42.059 -0.180 0.000 0.894 98 L HN -0.033 nan 8.230 nan 0.000 0.432 99 V N 0.470 120.301 119.914 -0.139 0.000 2.255 99 V HA -0.319 3.801 4.120 0.000 0.000 0.247 99 V C 2.410 178.383 176.094 -0.202 0.000 1.051 99 V CA 2.099 64.408 62.300 0.014 0.000 1.018 99 V CB -0.924 31.027 31.823 0.213 0.000 0.641 99 V HN 0.536 nan 8.190 nan 0.000 0.445 100 N N -0.618 117.943 118.700 -0.232 0.000 2.142 100 N HA -0.179 4.561 4.740 0.000 0.000 0.186 100 N C 1.817 177.028 175.510 -0.499 0.000 1.023 100 N CA 1.752 54.630 53.050 -0.287 0.000 0.852 100 N CB -0.543 37.844 38.487 -0.166 0.000 0.998 100 N HN 0.699 nan 8.380 nan 0.000 0.424 101 H N 1.019 119.625 119.070 -0.774 0.000 2.290 101 H HA 0.056 4.611 4.556 -0.001 0.000 0.298 101 H C 2.082 177.093 175.328 -0.529 0.000 1.087 101 H CA 1.657 57.205 56.048 -0.833 0.000 1.291 101 H CB -0.250 28.696 29.762 -1.361 0.000 1.369 101 H HN 0.113 nan 8.280 nan 0.000 0.492 102 I N 0.286 120.576 120.570 -0.467 0.000 2.113 102 I HA -0.269 3.901 4.170 0.000 0.000 0.238 102 I C 2.366 177.998 176.117 -0.807 0.000 1.070 102 I CA 1.684 62.726 61.300 -0.431 0.000 1.332 102 I CB -0.319 37.557 38.000 -0.207 0.000 1.044 102 I HN 0.232 nan 8.210 nan 0.000 0.402 103 K N -0.115 119.643 120.400 -1.070 0.000 2.283 103 K HA -0.131 4.189 4.320 0.000 0.000 0.202 103 K C 2.005 178.020 176.600 -0.976 0.000 1.048 103 K CA 1.865 57.180 56.287 -1.619 0.000 0.948 103 K CB -0.095 31.254 32.500 -1.920 0.000 0.742 103 K HN 0.568 nan 8.250 nan 0.000 0.458 104 T N -2.076 112.110 114.554 -0.613 0.000 3.056 104 T HA 0.115 4.466 4.350 0.000 0.000 0.241 104 T C 1.723 176.235 174.700 -0.314 0.000 1.006 104 T CA -0.132 61.789 62.100 -0.298 0.000 1.115 104 T CB 0.182 68.966 68.868 -0.139 0.000 0.939 104 T HN -0.129 nan 8.240 nan 0.000 0.462 105 I N 1.725 121.990 120.570 -0.508 0.000 2.628 105 I HA 0.178 4.348 4.170 0.000 0.000 0.255 105 I C 1.762 177.573 176.117 -0.510 0.000 1.119 105 I CA 0.814 61.775 61.300 -0.564 0.000 1.448 105 I CB -0.907 36.573 38.000 -0.867 0.000 1.133 105 I HN 0.172 nan 8.210 nan 0.000 0.438 106 D N 1.043 121.115 120.400 -0.546 0.000 2.149 106 D HA -0.089 4.552 4.640 0.000 0.000 0.201 106 D C 2.281 178.228 176.300 -0.589 0.000 0.972 106 D CA 1.141 54.852 54.000 -0.481 0.000 0.835 106 D CB -0.280 40.499 40.800 -0.034 0.000 0.966 106 D HN 0.244 nan 8.370 nan 0.000 0.476 107 F N 1.083 120.771 119.950 -0.436 0.000 2.216 107 F HA -0.107 4.419 4.527 -0.000 0.000 0.300 107 F C 2.135 177.808 175.800 -0.211 0.000 1.085 107 F CA 0.487 58.323 58.000 -0.273 0.000 1.326 107 F CB 0.088 38.983 39.000 -0.174 0.000 1.027 107 F HN -0.087 nan 8.300 nan 0.000 0.497 108 K N 0.014 120.407 120.400 -0.011 0.000 2.362 108 K HA -0.190 4.130 4.320 0.000 0.000 0.200 108 K C 1.314 178.002 176.600 0.147 0.000 1.046 108 K CA 1.237 57.569 56.287 0.076 0.000 0.952 108 K CB -0.297 32.264 32.500 0.100 0.000 0.753 108 K HN 0.484 nan 8.250 nan 0.000 0.466 109 Y N 0.145 120.518 120.300 0.121 0.000 2.511 109 Y HA 0.207 4.758 4.550 0.003 0.000 0.279 109 Y C 0.051 175.963 175.900 0.020 0.000 1.157 109 Y CA -0.809 57.228 58.100 -0.105 0.000 1.300 109 Y CB -0.673 37.449 38.460 -0.564 0.000 1.052 109 Y HN -0.250 nan 8.280 nan 0.000 0.529 110 R N 1.455 122.142 120.500 0.311 0.000 2.502 110 R HA 0.234 4.574 4.340 0.000 0.000 0.292 110 R C 1.264 177.732 176.300 0.281 0.000 0.998 110 R CA 1.054 57.395 56.100 0.401 0.000 1.056 110 R CB -0.189 30.237 30.300 0.210 0.000 0.939 110 R HN 0.742 nan 8.270 nan 0.000 0.411 111 G N 2.630 111.618 108.800 0.312 0.000 2.225 111 G HA2 -0.335 3.626 3.960 0.000 0.000 0.254 111 G HA3 -0.335 3.626 3.960 0.000 0.000 0.254 111 G C 0.721 175.732 174.900 0.185 0.000 0.988 111 G CA 0.397 45.607 45.100 0.183 0.000 0.625 111 G HN 0.605 nan 8.290 nan 0.000 0.527 112 K N -0.188 120.337 120.400 0.209 0.000 2.380 112 K HA 0.480 4.800 4.320 0.000 0.000 0.198 112 K C 1.155 177.827 176.600 0.121 0.000 1.070 112 K CA 0.763 57.163 56.287 0.189 0.000 1.040 112 K CB 0.732 33.410 32.500 0.297 0.000 0.903 112 K HN 0.733 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.612 120.570 0.070 0.000 2.984 113 I HA 0.000 4.170 4.170 0.000 0.000 0.288 113 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 113 I CB 0.000 37.771 38.000 -0.382 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494