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_C 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.666 174.900 -0.390 0.000 0.946 1 G CA 0.000 44.893 45.100 -0.345 0.000 0.502 2 F N 2.225 122.143 119.950 -0.053 0.000 2.370 2 F HA 0.591 5.118 4.527 0.001 0.000 0.324 2 F C -1.210 174.589 175.800 -0.002 0.000 1.116 2 F CA -2.074 55.896 58.000 -0.050 0.000 1.123 2 F CB 0.858 39.804 39.000 -0.090 0.000 1.238 2 F HN 0.218 nan 8.300 nan 0.000 0.536 3 P HA 0.079 nan 4.420 nan 0.000 0.268 3 P C -0.649 176.781 177.300 0.217 0.000 1.205 3 P CA -0.019 63.171 63.100 0.150 0.000 0.771 3 P CB 0.476 32.238 31.700 0.104 0.000 0.858 4 I N 4.587 125.281 120.570 0.208 0.000 2.312 4 I HA 0.226 4.396 4.170 0.001 0.000 0.291 4 I C -1.827 174.455 176.117 0.274 0.000 1.031 4 I CA -3.047 58.428 61.300 0.291 0.000 1.293 4 I CB -0.116 38.034 38.000 0.249 0.000 1.403 4 I HN 0.204 nan 8.210 nan 0.000 0.484 5 P HA 0.161 nan 4.420 nan 0.000 0.269 5 P C -0.512 176.914 177.300 0.210 0.000 1.209 5 P CA -0.029 63.173 63.100 0.170 0.000 0.776 5 P CB 1.040 32.759 31.700 0.031 0.000 0.876 6 D N 2.029 122.509 120.400 0.134 0.000 2.736 6 D HA 0.207 4.848 4.640 0.001 0.000 0.243 6 D C -2.163 174.187 176.300 0.083 0.000 1.304 6 D CA -1.402 52.678 54.000 0.135 0.000 0.934 6 D CB 1.593 42.465 40.800 0.120 0.000 1.382 6 D HN 0.231 nan 8.370 nan 0.000 0.571 7 P HA 0.070 nan 4.420 nan 0.000 0.269 7 P C -0.566 176.822 177.300 0.147 0.000 1.215 7 P CA -0.227 62.942 63.100 0.115 0.000 0.780 7 P CB 0.495 32.245 31.700 0.083 0.000 0.898 8 Y N 1.163 121.515 120.300 0.088 0.000 2.530 8 Y HA 0.273 4.823 4.550 0.001 0.000 0.340 8 Y C -0.142 175.861 175.900 0.172 0.000 1.247 8 Y CA 0.126 58.315 58.100 0.149 0.000 1.727 8 Y CB -0.367 38.183 38.460 0.150 0.000 1.613 8 Y HN 0.371 nan 8.280 nan 0.000 0.464 9 C N 4.572 123.793 119.300 -0.133 0.000 2.888 9 C HA 0.246 4.706 4.460 0.001 0.000 0.308 9 C C -0.662 173.957 174.990 -0.618 0.000 1.213 9 C CA -1.355 57.544 59.018 -0.200 0.000 1.461 9 C CB 0.384 28.096 27.740 -0.046 0.000 1.934 9 C HN 0.939 nan 8.230 nan 0.000 0.474 10 W N 3.731 124.406 121.300 -1.042 0.000 2.209 10 W HA 0.387 5.047 4.660 0.001 0.000 0.344 10 W C -0.032 176.144 176.519 -0.572 0.000 1.285 10 W CA 1.049 57.613 57.345 -1.301 0.000 1.267 10 W CB 0.509 29.477 29.460 -0.818 0.000 1.167 10 W HN 0.815 nan 8.180 nan 0.000 0.574 11 D N 2.761 122.602 120.400 -0.931 0.000 2.559 11 D HA 0.189 4.830 4.640 0.001 0.000 0.250 11 D C 0.550 176.162 176.300 -1.147 0.000 1.135 11 D CA -0.472 53.144 54.000 -0.640 0.000 0.955 11 D CB 0.501 41.127 40.800 -0.290 0.000 1.442 11 D HN 0.445 nan 8.370 nan 0.000 0.471 12 I N -1.570 118.621 120.570 -0.631 0.000 3.001 12 I HA -0.013 4.157 4.170 0.001 0.000 0.268 12 I C 1.485 177.354 176.117 -0.412 0.000 1.267 12 I CA 0.911 61.903 61.300 -0.513 0.000 1.472 12 I CB -0.333 37.595 38.000 -0.121 0.000 1.089 12 I HN 0.348 nan 8.210 nan 0.000 0.468 13 S N 0.817 116.264 115.700 -0.422 0.000 2.507 13 S HA -0.021 4.450 4.470 0.001 0.000 0.235 13 S C 1.375 175.664 174.600 -0.518 0.000 0.988 13 S CA 0.647 58.598 58.200 -0.415 0.000 0.944 13 S CB -0.933 61.985 63.200 -0.471 0.000 0.762 13 S HN 0.590 nan 8.310 nan 0.000 0.526 14 F N 1.392 121.041 119.950 -0.501 0.000 2.727 14 F HA 0.410 4.938 4.527 0.001 0.000 0.302 14 F C 1.352 177.185 175.800 0.055 0.000 1.097 14 F CA -0.694 57.138 58.000 -0.280 0.000 1.330 14 F CB 0.031 38.669 39.000 -0.603 0.000 1.084 14 F HN -0.083 nan 8.300 nan 0.000 0.578 15 R N 0.688 121.179 120.500 -0.015 0.000 2.537 15 R HA -0.013 4.327 4.340 0.001 0.000 0.281 15 R C 1.461 177.569 176.300 -0.320 0.000 0.988 15 R CA 0.989 57.043 56.100 -0.077 0.000 1.077 15 R CB 0.381 30.383 30.300 -0.497 0.000 0.932 15 R HN 0.221 nan 8.270 nan 0.000 0.409 16 T N -0.517 113.946 114.554 -0.150 0.000 3.014 16 T HA 0.075 4.425 4.350 0.001 0.000 0.250 16 T C 0.523 175.129 174.700 -0.155 0.000 1.060 16 T CA -0.174 61.896 62.100 -0.051 0.000 1.040 16 T CB 0.158 69.304 68.868 0.464 0.000 0.971 16 T HN 0.624 nan 8.240 nan 0.000 0.497 17 F N -0.416 119.575 119.950 0.068 0.000 2.884 17 F HA -0.135 4.392 4.527 0.001 0.000 0.294 17 F C -0.651 174.969 175.800 -0.300 0.000 0.723 17 F CA -0.301 57.631 58.000 -0.114 0.000 1.294 17 F CB -2.819 36.047 39.000 -0.224 0.000 1.551 17 F HN 0.357 nan 8.300 nan 0.000 0.363 18 Y N 0.035 120.419 120.300 0.140 0.000 2.575 18 Y HA 0.391 4.941 4.550 0.001 0.000 0.326 18 Y C 1.516 177.445 175.900 0.048 0.000 0.979 18 Y CA -0.411 57.748 58.100 0.099 0.000 1.286 18 Y CB 0.977 39.497 38.460 0.100 0.000 1.093 18 Y HN 0.187 nan 8.280 nan 0.000 0.501 19 T N -0.884 113.741 114.554 0.118 0.000 2.720 19 T HA -0.275 4.075 4.350 0.001 0.000 0.268 19 T C 1.816 176.528 174.700 0.019 0.000 1.037 19 T CA 1.709 63.836 62.100 0.045 0.000 1.144 19 T CB -0.202 68.680 68.868 0.023 0.000 0.864 19 T HN 0.706 nan 8.240 nan 0.000 0.444 20 I N 0.649 121.249 120.570 0.049 0.000 2.286 20 I HA -0.110 4.060 4.170 0.001 0.000 0.248 20 I C 2.415 178.533 176.117 0.002 0.000 1.115 20 I CA 1.032 62.343 61.300 0.018 0.000 1.392 20 I CB -0.107 37.913 38.000 0.034 0.000 1.065 20 I HN 0.150 nan 8.210 nan 0.000 0.418 21 V N 1.072 121.008 119.914 0.036 0.000 2.358 21 V HA -0.262 3.859 4.120 0.001 0.000 0.246 21 V C 2.089 178.041 176.094 -0.236 0.000 1.047 21 V CA 2.061 64.337 62.300 -0.040 0.000 1.035 21 V CB -0.779 31.098 31.823 0.091 0.000 0.658 21 V HN 0.431 nan 8.190 nan 0.000 0.452 22 D N 0.172 120.525 120.400 -0.078 0.000 2.097 22 D HA -0.163 4.477 4.640 0.001 0.000 0.195 22 D C 1.926 178.015 176.300 -0.352 0.000 0.989 22 D CA 1.497 55.439 54.000 -0.096 0.000 0.827 22 D CB -0.416 40.373 40.800 -0.017 0.000 0.966 22 D HN 0.383 nan 8.370 nan 0.000 0.456 23 D N 0.714 120.940 120.400 -0.291 0.000 2.123 23 D HA -0.127 4.513 4.640 0.001 0.000 0.196 23 D C 1.954 178.115 176.300 -0.232 0.000 0.992 23 D CA 0.797 54.622 54.000 -0.292 0.000 0.833 23 D CB -0.224 40.466 40.800 -0.183 0.000 0.954 23 D HN 0.401 nan 8.370 nan 0.000 0.455 24 E N -0.459 119.629 120.200 -0.185 0.000 2.106 24 E HA -0.138 4.213 4.350 0.001 0.000 0.192 24 E C 1.975 178.461 176.600 -0.191 0.000 0.984 24 E CA 0.606 56.913 56.400 -0.155 0.000 0.806 24 E CB -0.148 29.522 29.700 -0.050 0.000 0.750 24 E HN 0.558 nan 8.360 nan 0.000 0.458 25 H N 0.581 119.491 119.070 -0.266 0.000 2.387 25 H HA -0.073 4.483 4.556 0.001 0.000 0.299 25 H C 1.967 177.317 175.328 0.036 0.000 1.090 25 H CA 0.912 56.903 56.048 -0.094 0.000 1.332 25 H CB 0.175 30.048 29.762 0.185 0.000 1.386 25 H HN 0.002 nan 8.280 nan 0.000 0.516 26 K N -0.035 120.300 120.400 -0.109 0.000 2.103 26 K HA -0.138 4.182 4.320 0.001 0.000 0.207 26 K C 2.453 179.056 176.600 0.004 0.000 1.048 26 K CA 1.785 57.972 56.287 -0.167 0.000 0.930 26 K CB -0.124 32.119 32.500 -0.429 0.000 0.716 26 K HN 0.412 nan 8.250 nan 0.000 0.444 27 T N -0.321 114.217 114.554 -0.027 0.000 2.904 27 T HA -0.031 4.319 4.350 0.001 0.000 0.267 27 T C 1.887 176.598 174.700 0.020 0.000 1.059 27 T CA 0.678 62.770 62.100 -0.013 0.000 1.137 27 T CB -0.237 68.607 68.868 -0.040 0.000 0.879 27 T HN 0.061 nan 8.240 nan 0.000 0.467 28 L N -1.134 120.110 121.223 0.035 0.000 2.072 28 L HA 0.128 4.468 4.340 0.001 0.000 0.205 28 L C 2.596 179.476 176.870 0.016 0.000 1.079 28 L CA 1.218 56.058 54.840 -0.000 0.000 0.752 28 L CB -0.776 41.261 42.059 -0.038 0.000 0.906 28 L HN 0.169 nan 8.230 nan 0.000 0.436 29 F N 1.014 120.964 119.950 0.001 0.000 2.069 29 F HA -0.257 4.271 4.527 0.001 0.000 0.298 29 F C 2.532 178.373 175.800 0.068 0.000 1.113 29 F CA 2.130 60.123 58.000 -0.012 0.000 1.214 29 F CB -0.693 38.187 39.000 -0.201 0.000 0.978 29 F HN 0.184 nan 8.300 nan 0.000 0.474 30 N N 0.152 118.967 118.700 0.191 0.000 2.069 30 N HA -0.144 4.597 4.740 0.001 0.000 0.191 30 N C 2.092 177.626 175.510 0.040 0.000 1.031 30 N CA 1.735 54.840 53.050 0.092 0.000 0.852 30 N CB -0.732 37.774 38.487 0.032 0.000 1.018 30 N HN 0.216 nan 8.380 nan 0.000 0.423 31 G N 0.426 109.233 108.800 0.012 0.000 2.440 31 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 31 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 31 G C 1.584 176.457 174.900 -0.044 0.000 1.154 31 G CA 0.985 46.056 45.100 -0.049 0.000 0.767 31 G HN 0.387 nan 8.290 nan 0.000 0.552 32 I N 0.021 120.614 120.570 0.038 0.000 2.202 32 I HA -0.090 4.081 4.170 0.001 0.000 0.242 32 I C 2.598 178.753 176.117 0.064 0.000 1.091 32 I CA 0.577 61.906 61.300 0.048 0.000 1.368 32 I CB -0.247 37.813 38.000 0.101 0.000 1.058 32 I HN 0.186 nan 8.210 nan 0.000 0.410 33 L N 0.895 122.215 121.223 0.161 0.000 2.013 33 L HA -0.250 4.091 4.340 0.001 0.000 0.212 33 L C 2.410 179.283 176.870 0.006 0.000 1.073 33 L CA 1.911 56.828 54.840 0.127 0.000 0.753 33 L CB -0.401 41.755 42.059 0.163 0.000 0.890 33 L HN 0.132 nan 8.230 nan 0.000 0.432 34 L N -1.103 120.057 121.223 -0.105 0.000 1.990 34 L HA -0.292 4.049 4.340 0.001 0.000 0.213 34 L C 2.584 179.360 176.870 -0.156 0.000 1.072 34 L CA 1.685 56.317 54.840 -0.346 0.000 0.755 34 L CB -0.739 40.902 42.059 -0.697 0.000 0.889 34 L HN 0.339 nan 8.230 nan 0.000 0.432 35 L N -0.219 120.981 121.223 -0.038 0.000 2.079 35 L HA -0.213 4.127 4.340 0.001 0.000 0.210 35 L C 2.894 179.846 176.870 0.135 0.000 1.081 35 L CA 1.571 56.475 54.840 0.106 0.000 0.752 35 L CB -0.583 41.507 42.059 0.052 0.000 0.896 35 L HN 0.448 nan 8.230 nan 0.000 0.433 36 S N -0.847 114.903 115.700 0.083 0.000 2.442 36 S HA -0.216 4.254 4.470 0.001 0.000 0.236 36 S C 1.755 176.407 174.600 0.086 0.000 1.007 36 S CA 1.016 59.262 58.200 0.077 0.000 0.965 36 S CB -0.148 63.076 63.200 0.041 0.000 0.773 36 S HN 0.544 nan 8.310 nan 0.000 0.504 37 Q N 0.528 120.386 119.800 0.096 0.000 2.339 37 Q HA 0.482 4.822 4.340 0.001 0.000 0.205 37 Q C 0.363 176.453 176.000 0.151 0.000 0.925 37 Q CA 0.713 56.583 55.803 0.111 0.000 0.898 37 Q CB 0.390 29.191 28.738 0.105 0.000 1.013 37 Q HN 0.663 nan 8.270 nan 0.000 0.504 38 A N 1.570 124.520 122.820 0.217 0.000 2.541 38 A HA 0.160 4.481 4.320 0.001 0.000 0.285 38 A C -1.772 175.937 177.584 0.208 0.000 1.058 38 A CA -0.764 51.375 52.037 0.171 0.000 0.886 38 A CB 0.820 19.873 19.000 0.088 0.000 1.411 38 A HN 0.016 nan 8.150 nan 0.000 0.403 39 D N 3.162 123.655 120.400 0.156 0.000 2.455 39 D HA 0.185 4.825 4.640 0.001 0.000 0.234 39 D C 0.341 176.714 176.300 0.122 0.000 1.224 39 D CA 0.560 54.679 54.000 0.199 0.000 0.999 39 D CB -0.191 40.764 40.800 0.258 0.000 1.072 39 D HN 0.692 nan 8.370 nan 0.000 0.514 40 N N 0.575 119.303 118.700 0.047 0.000 2.761 40 N HA 0.503 5.244 4.740 0.001 0.000 0.283 40 N C 0.550 176.036 175.510 -0.039 0.000 1.377 40 N CA -0.932 52.098 53.050 -0.032 0.000 0.791 40 N CB 1.017 39.422 38.487 -0.136 0.000 1.540 40 N HN 0.028 nan 8.380 nan 0.000 0.539 41 A N 0.231 123.020 122.820 -0.052 0.000 1.898 41 A HA -0.127 4.193 4.320 0.001 0.000 0.216 41 A C 1.422 178.973 177.584 -0.056 0.000 1.181 41 A CA 1.733 53.741 52.037 -0.049 0.000 0.620 41 A CB -0.817 18.160 19.000 -0.038 0.000 0.819 41 A HN 0.755 nan 8.150 nan 0.000 0.442 42 D N -0.707 119.650 120.400 -0.071 0.000 2.104 42 D HA -0.134 4.506 4.640 0.001 0.000 0.194 42 D C 1.728 178.068 176.300 0.067 0.000 0.994 42 D CA 1.597 55.583 54.000 -0.024 0.000 0.830 42 D CB -0.533 40.246 40.800 -0.036 0.000 0.959 42 D HN 0.741 nan 8.370 nan 0.000 0.452 43 H N -0.690 118.342 119.070 -0.064 0.000 2.353 43 H HA -0.067 4.490 4.556 0.001 0.000 0.300 43 H C 2.056 177.294 175.328 -0.149 0.000 1.090 43 H CA 0.415 56.414 56.048 -0.082 0.000 1.327 43 H CB 0.052 29.781 29.762 -0.056 0.000 1.383 43 H HN 0.034 nan 8.280 nan 0.000 0.508 44 L N 1.275 122.454 121.223 -0.072 0.000 2.083 44 L HA -0.158 4.183 4.340 0.001 0.000 0.209 44 L C 1.573 178.330 176.870 -0.188 0.000 1.083 44 L CA 1.605 56.294 54.840 -0.251 0.000 0.752 44 L CB -0.483 41.374 42.059 -0.337 0.000 0.899 44 L HN 0.213 nan 8.230 nan 0.000 0.433 45 N N -1.009 117.624 118.700 -0.111 0.000 2.120 45 N HA -0.228 4.513 4.740 0.001 0.000 0.188 45 N C 1.688 177.148 175.510 -0.083 0.000 1.024 45 N CA 1.004 54.000 53.050 -0.090 0.000 0.852 45 N CB -0.014 38.440 38.487 -0.055 0.000 1.003 45 N HN 0.336 nan 8.380 nan 0.000 0.424 46 E N 1.235 121.399 120.200 -0.061 0.000 2.051 46 E HA -0.154 4.197 4.350 0.001 0.000 0.192 46 E C 1.830 178.377 176.600 -0.088 0.000 0.991 46 E CA 0.757 57.123 56.400 -0.057 0.000 0.799 46 E CB -0.254 29.425 29.700 -0.035 0.000 0.748 46 E HN 0.205 nan 8.360 nan 0.000 0.449 47 L N 0.473 121.623 121.223 -0.122 0.000 1.994 47 L HA -0.103 4.237 4.340 0.001 0.000 0.208 47 L C 2.365 179.134 176.870 -0.168 0.000 1.071 47 L CA 1.889 56.641 54.840 -0.147 0.000 0.745 47 L CB -0.657 41.282 42.059 -0.201 0.000 0.892 47 L HN 0.023 nan 8.230 nan 0.000 0.431 48 R N 0.105 120.488 120.500 -0.196 0.000 2.094 48 R HA -0.220 4.121 4.340 0.001 0.000 0.239 48 R C 2.554 178.767 176.300 -0.145 0.000 1.137 48 R CA 2.235 58.220 56.100 -0.193 0.000 0.943 48 R CB -0.707 29.484 30.300 -0.182 0.000 0.850 48 R HN 0.482 nan 8.270 nan 0.000 0.433 49 R N -0.598 119.836 120.500 -0.110 0.000 2.082 49 R HA -0.155 4.185 4.340 0.001 0.000 0.234 49 R C 2.221 178.470 176.300 -0.084 0.000 1.136 49 R CA 2.171 58.222 56.100 -0.080 0.000 0.935 49 R CB -0.816 29.448 30.300 -0.059 0.000 0.842 49 R HN 0.395 nan 8.270 nan 0.000 0.430 50 C N 0.038 119.287 119.300 -0.085 0.000 2.413 50 C HA -0.070 4.390 4.460 0.001 0.000 0.277 50 C C 2.694 177.617 174.990 -0.111 0.000 1.265 50 C CA 1.343 60.318 59.018 -0.072 0.000 1.752 50 C CB -0.925 26.779 27.740 -0.060 0.000 1.998 50 C HN 0.636 nan 8.230 nan 0.000 0.489 51 T N 0.396 114.830 114.554 -0.200 0.000 2.701 51 T HA -0.028 4.322 4.350 0.001 0.000 0.263 51 T C 2.067 176.471 174.700 -0.495 0.000 1.040 51 T CA 1.758 63.595 62.100 -0.438 0.000 1.147 51 T CB -0.722 67.893 68.868 -0.423 0.000 0.865 51 T HN 0.649 nan 8.240 nan 0.000 0.426 52 G N 1.567 110.214 108.800 -0.256 0.000 2.440 52 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 52 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 52 G C 1.501 176.369 174.900 -0.053 0.000 1.154 52 G CA 1.150 46.184 45.100 -0.111 0.000 0.767 52 G HN 0.482 nan 8.290 nan 0.000 0.552 53 K N -0.130 120.241 120.400 -0.049 0.000 2.025 53 K HA -0.187 4.133 4.320 0.001 0.000 0.207 53 K C 2.268 178.883 176.600 0.026 0.000 1.049 53 K CA 1.587 57.872 56.287 -0.003 0.000 0.933 53 K CB -0.376 32.125 32.500 0.000 0.000 0.714 53 K HN 0.405 nan 8.250 nan 0.000 0.438 54 H N -0.061 118.977 119.070 -0.052 0.000 2.321 54 H HA -0.133 4.424 4.556 0.001 0.000 0.300 54 H C 1.682 177.110 175.328 0.167 0.000 1.087 54 H CA 2.165 58.229 56.048 0.027 0.000 1.319 54 H CB -0.250 29.521 29.762 0.016 0.000 1.379 54 H HN 0.166 nan 8.280 nan 0.000 0.501 55 F N -0.130 119.631 119.950 -0.315 0.000 2.102 55 F HA -0.101 4.426 4.527 0.001 0.000 0.298 55 F C 2.513 178.211 175.800 -0.170 0.000 1.105 55 F CA 0.961 58.696 58.000 -0.442 0.000 1.239 55 F CB -1.287 37.452 39.000 -0.435 0.000 0.991 55 F HN 0.271 nan 8.300 nan 0.000 0.474 56 L N 0.490 121.779 121.223 0.111 0.000 2.056 56 L HA -0.172 4.169 4.340 0.001 0.000 0.207 56 L C 1.916 178.812 176.870 0.043 0.000 1.078 56 L CA 1.808 56.704 54.840 0.093 0.000 0.749 56 L CB -1.000 41.104 42.059 0.075 0.000 0.901 56 L HN 0.096 nan 8.230 nan 0.000 0.433 57 N N -0.859 117.843 118.700 0.002 0.000 2.069 57 N HA -0.252 4.489 4.740 0.001 0.000 0.191 57 N C 1.754 177.232 175.510 -0.055 0.000 1.031 57 N CA 1.401 54.442 53.050 -0.015 0.000 0.852 57 N CB -0.154 38.337 38.487 0.007 0.000 1.018 57 N HN 0.470 nan 8.380 nan 0.000 0.423 58 E N 1.117 121.246 120.200 -0.118 0.000 2.110 58 E HA -0.210 4.141 4.350 0.001 0.000 0.193 58 E C 1.853 178.393 176.600 -0.100 0.000 0.988 58 E CA 1.006 57.319 56.400 -0.144 0.000 0.804 58 E CB 0.166 29.780 29.700 -0.142 0.000 0.745 58 E HN 0.390 nan 8.360 nan 0.000 0.458 59 Q N -0.136 119.684 119.800 0.033 0.000 2.119 59 Q HA -0.207 4.134 4.340 0.001 0.000 0.201 59 Q C 2.162 178.250 176.000 0.146 0.000 0.972 59 Q CA 1.325 57.234 55.803 0.176 0.000 0.847 59 Q CB -0.001 28.911 28.738 0.291 0.000 0.903 59 Q HN 0.146 nan 8.270 nan 0.000 0.433 60 Q N 0.450 120.281 119.800 0.052 0.000 2.050 60 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 60 Q C 1.874 177.840 176.000 -0.056 0.000 0.980 60 Q CA 1.067 56.869 55.803 -0.002 0.000 0.840 60 Q CB -0.223 28.510 28.738 -0.008 0.000 0.898 60 Q HN 0.280 nan 8.270 nan 0.000 0.424 61 L N -0.379 120.782 121.223 -0.103 0.000 2.042 61 L HA -0.194 4.147 4.340 0.001 0.000 0.210 61 L C 1.966 178.713 176.870 -0.204 0.000 1.076 61 L CA 1.797 56.531 54.840 -0.178 0.000 0.749 61 L CB -0.306 41.593 42.059 -0.267 0.000 0.893 61 L HN 0.337 nan 8.230 nan 0.000 0.432 62 M N -1.516 117.962 119.600 -0.202 0.000 2.117 62 M HA -0.258 4.222 4.480 0.001 0.000 0.262 62 M C 2.266 178.560 176.300 -0.010 0.000 1.065 62 M CA 1.818 57.053 55.300 -0.108 0.000 1.114 62 M CB -0.485 32.166 32.600 0.085 0.000 1.361 62 M HN 0.351 nan 8.290 nan 0.000 0.408 63 Q N -0.050 119.703 119.800 -0.077 0.000 2.167 63 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 63 Q C 2.194 178.138 176.000 -0.094 0.000 0.970 63 Q CA 1.370 57.070 55.803 -0.171 0.000 0.855 63 Q CB -0.260 28.326 28.738 -0.253 0.000 0.911 63 Q HN 0.584 nan 8.270 nan 0.000 0.438 64 A N 0.317 123.095 122.820 -0.070 0.000 2.070 64 A HA -0.098 4.223 4.320 0.001 0.000 0.220 64 A C 1.909 179.477 177.584 -0.026 0.000 1.159 64 A CA 1.345 53.354 52.037 -0.047 0.000 0.656 64 A CB 0.020 18.992 19.000 -0.045 0.000 0.800 64 A HN 0.165 nan 8.150 nan 0.000 0.453 65 S N -0.819 114.873 115.700 -0.013 0.000 2.593 65 S HA 0.198 4.669 4.470 0.001 0.000 0.236 65 S C -0.075 174.555 174.600 0.049 0.000 0.991 65 S CA -0.184 58.030 58.200 0.023 0.000 0.963 65 S CB 0.069 63.290 63.200 0.036 0.000 0.865 65 S HN 0.607 nan 8.310 nan 0.000 0.488 66 Q N 0.517 120.331 119.800 0.023 0.000 2.435 66 Q HA -0.248 4.092 4.340 0.001 0.000 0.312 66 Q C -0.487 175.571 176.000 0.097 0.000 1.333 66 Q CA 0.319 56.134 55.803 0.020 0.000 0.883 66 Q CB -1.867 26.873 28.738 0.003 0.000 1.170 66 Q HN 0.769 nan 8.270 nan 0.000 0.443 67 Y N -0.568 119.733 120.300 0.001 0.000 2.805 67 Y HA 0.029 4.580 4.550 0.001 0.000 0.331 67 Y C 1.379 177.337 175.900 0.097 0.000 1.241 67 Y CA 0.584 58.720 58.100 0.059 0.000 1.546 67 Y CB 0.543 39.049 38.460 0.078 0.000 1.248 67 Y HN 0.371 nan 8.280 nan 0.000 0.559 68 A N 4.298 126.922 122.820 -0.326 0.000 2.066 68 A HA -0.023 4.297 4.320 0.001 0.000 0.218 68 A C 1.984 179.306 177.584 -0.438 0.000 1.157 68 A CA 1.280 53.137 52.037 -0.299 0.000 0.670 68 A CB -0.804 18.079 19.000 -0.194 0.000 0.804 68 A HN 1.015 nan 8.150 nan 0.000 0.453 69 G N -2.548 105.640 108.800 -1.020 0.000 3.141 69 G HA2 0.101 4.061 3.960 0.001 0.000 0.218 69 G HA3 0.101 4.061 3.960 0.001 0.000 0.218 69 G C 1.012 175.852 174.900 -0.099 0.000 1.170 69 G CA 0.474 45.222 45.100 -0.586 0.000 0.769 69 G HN 0.536 nan 8.290 nan 0.000 0.546 70 Y N 1.950 122.207 120.300 -0.071 0.000 2.081 70 Y HA -0.183 4.367 4.550 0.001 0.000 0.280 70 Y C 2.789 178.747 175.900 0.096 0.000 1.163 70 Y CA 2.106 60.294 58.100 0.148 0.000 1.135 70 Y CB -0.142 38.386 38.460 0.114 0.000 0.970 70 Y HN 0.242 nan 8.280 nan 0.000 0.498 71 A N 0.324 123.166 122.820 0.035 0.000 1.908 71 A HA -0.292 4.029 4.320 0.001 0.000 0.218 71 A C 2.253 179.790 177.584 -0.077 0.000 1.181 71 A CA 2.073 54.086 52.037 -0.040 0.000 0.627 71 A CB -1.059 17.984 19.000 0.073 0.000 0.818 71 A HN 0.734 nan 8.150 nan 0.000 0.445 72 E N -1.167 119.016 120.200 -0.028 0.000 2.106 72 E HA -0.281 4.069 4.350 0.001 0.000 0.192 72 E C 1.837 178.425 176.600 -0.020 0.000 0.984 72 E CA 1.397 57.788 56.400 -0.016 0.000 0.806 72 E CB -0.415 29.281 29.700 -0.006 0.000 0.750 72 E HN 0.857 nan 8.360 nan 0.000 0.458 73 H N 0.307 119.293 119.070 -0.139 0.000 2.357 73 H HA -0.029 4.527 4.556 0.001 0.000 0.301 73 H C 2.283 177.357 175.328 -0.424 0.000 1.082 73 H CA 1.672 57.589 56.048 -0.219 0.000 1.342 73 H CB 0.206 29.903 29.762 -0.108 0.000 1.389 73 H HN 0.027 nan 8.280 nan 0.000 0.511 74 K N 0.724 120.937 120.400 -0.311 0.000 2.063 74 K HA -0.221 4.100 4.320 0.001 0.000 0.208 74 K C 2.237 178.773 176.600 -0.106 0.000 1.048 74 K CA 1.856 57.953 56.287 -0.316 0.000 0.928 74 K CB 0.004 32.194 32.500 -0.516 0.000 0.713 74 K HN 0.152 nan 8.250 nan 0.000 0.442 75 K N 0.413 120.773 120.400 -0.068 0.000 2.057 75 K HA -0.074 4.247 4.320 0.001 0.000 0.206 75 K C 1.811 178.453 176.600 0.070 0.000 1.050 75 K CA 1.431 57.726 56.287 0.014 0.000 0.935 75 K CB -0.293 32.217 32.500 0.016 0.000 0.715 75 K HN 0.167 nan 8.250 nan 0.000 0.439 76 A N 0.676 123.537 122.820 0.068 0.000 1.883 76 A HA -0.205 4.115 4.320 0.001 0.000 0.217 76 A C 1.957 179.694 177.584 0.255 0.000 1.186 76 A CA 1.887 54.045 52.037 0.202 0.000 0.624 76 A CB -1.122 17.989 19.000 0.185 0.000 0.822 76 A HN 0.623 nan 8.150 nan 0.000 0.444 77 H N -0.854 118.178 119.070 -0.063 0.000 2.321 77 H HA -0.136 4.421 4.556 0.001 0.000 0.300 77 H C 1.706 177.037 175.328 0.006 0.000 1.087 77 H CA 0.939 56.729 56.048 -0.430 0.000 1.319 77 H CB 0.016 29.376 29.762 -0.670 0.000 1.379 77 H HN 0.418 nan 8.280 nan 0.000 0.501 78 D N 0.339 120.856 120.400 0.195 0.000 2.149 78 D HA -0.131 4.510 4.640 0.001 0.000 0.198 78 D C 1.695 178.096 176.300 0.169 0.000 0.990 78 D CA 1.074 55.177 54.000 0.172 0.000 0.839 78 D CB -0.350 40.514 40.800 0.107 0.000 0.948 78 D HN 0.375 nan 8.370 nan 0.000 0.460 79 D N -0.624 119.877 120.400 0.169 0.000 2.144 79 D HA -0.121 4.519 4.640 0.001 0.000 0.200 79 D C 1.765 178.157 176.300 0.152 0.000 0.978 79 D CA 0.394 54.499 54.000 0.174 0.000 0.833 79 D CB -0.370 40.552 40.800 0.203 0.000 0.961 79 D HN 0.187 nan 8.370 nan 0.000 0.470 80 F N 1.171 121.042 119.950 -0.132 0.000 2.163 80 F HA -0.089 4.439 4.527 0.001 0.000 0.297 80 F C 2.049 177.776 175.800 -0.121 0.000 1.094 80 F CA 0.607 58.373 58.000 -0.391 0.000 1.290 80 F CB -0.037 38.311 39.000 -1.086 0.000 1.017 80 F HN -0.175 nan 8.300 nan 0.000 0.483 81 I N 0.197 120.819 120.570 0.086 0.000 2.163 81 I HA -0.339 3.832 4.170 0.001 0.000 0.243 81 I C 2.441 178.511 176.117 -0.077 0.000 1.085 81 I CA 1.858 63.152 61.300 -0.009 0.000 1.347 81 I CB -1.645 36.441 38.000 0.145 0.000 1.044 81 I HN 0.240 nan 8.210 nan 0.000 0.408 82 H N 1.862 120.890 119.070 -0.070 0.000 2.319 82 H HA -0.164 4.392 4.556 0.001 0.000 0.297 82 H C 2.150 177.412 175.328 -0.111 0.000 1.097 82 H CA 1.828 57.838 56.048 -0.064 0.000 1.285 82 H CB 0.145 29.891 29.762 -0.026 0.000 1.368 82 H HN 0.054 nan 8.280 nan 0.000 0.495 83 K N 0.254 120.504 120.400 -0.250 0.000 2.032 83 K HA -0.099 4.222 4.320 0.001 0.000 0.209 83 K C 2.485 178.925 176.600 -0.266 0.000 1.048 83 K CA 1.252 57.360 56.287 -0.299 0.000 0.927 83 K CB -0.614 31.713 32.500 -0.288 0.000 0.712 83 K HN 0.384 nan 8.250 nan 0.000 0.441 84 L N 1.124 122.114 121.223 -0.389 0.000 2.201 84 L HA -0.160 4.181 4.340 0.001 0.000 0.212 84 L C 1.514 178.272 176.870 -0.187 0.000 1.105 84 L CA 0.900 55.552 54.840 -0.313 0.000 0.775 84 L CB -0.365 41.403 42.059 -0.484 0.000 0.913 84 L HN 0.073 nan 8.230 nan 0.000 0.440 85 D N -0.660 119.614 120.400 -0.210 0.000 2.317 85 D HA -0.059 4.581 4.640 0.001 0.000 0.211 85 D C 1.362 177.563 176.300 -0.165 0.000 0.966 85 D CA 1.170 55.076 54.000 -0.157 0.000 0.876 85 D CB 0.187 40.922 40.800 -0.109 0.000 0.927 85 D HN 0.340 nan 8.370 nan 0.000 0.519 86 T N -2.852 111.568 114.554 -0.223 0.000 3.483 86 T HA 0.044 4.395 4.350 0.001 0.000 0.258 86 T C 0.034 174.686 174.700 -0.080 0.000 1.013 86 T CA -0.838 61.153 62.100 -0.183 0.000 1.078 86 T CB -0.630 68.043 68.868 -0.325 0.000 1.111 86 T HN 0.126 nan 8.240 nan 0.000 0.538 87 W N 3.665 124.838 121.300 -0.212 0.000 2.314 87 W HA 0.094 4.754 4.660 0.001 0.000 0.339 87 W C -0.403 176.032 176.519 -0.140 0.000 1.293 87 W CA 0.377 57.613 57.345 -0.182 0.000 1.288 87 W CB 0.713 30.083 29.460 -0.149 0.000 1.186 87 W HN 0.623 nan 8.180 nan 0.000 0.566 88 D N 2.403 122.334 120.400 -0.782 0.000 2.469 88 D HA 0.153 4.794 4.640 0.001 0.000 0.215 88 D C 1.371 177.099 176.300 -0.954 0.000 1.154 88 D CA 0.325 53.908 54.000 -0.694 0.000 0.832 88 D CB 0.075 40.605 40.800 -0.451 0.000 1.008 88 D HN 0.676 nan 8.370 nan 0.000 0.506 89 G N 0.833 108.581 108.800 -1.754 0.000 2.159 89 G HA2 -0.277 3.684 3.960 0.001 0.000 0.256 89 G HA3 -0.277 3.684 3.960 0.001 0.000 0.256 89 G C -0.145 174.344 174.900 -0.685 0.000 0.977 89 G CA 0.124 44.572 45.100 -1.087 0.000 0.652 89 G HN 0.477 nan 8.290 nan 0.000 0.531 90 D N 0.939 120.852 120.400 -0.811 0.000 2.508 90 D HA 0.447 5.088 4.640 0.001 0.000 0.224 90 D C 1.702 178.008 176.300 0.010 0.000 1.171 90 D CA 0.009 53.839 54.000 -0.285 0.000 1.006 90 D CB 0.568 41.232 40.800 -0.227 0.000 1.073 90 D HN 0.075 nan 8.370 nan 0.000 0.513 91 V N 2.687 122.668 119.914 0.112 0.000 2.626 91 V HA -0.176 3.944 4.120 0.001 0.000 0.252 91 V C 2.351 178.525 176.094 0.132 0.000 1.067 91 V CA 1.573 64.012 62.300 0.232 0.000 1.081 91 V CB -0.432 31.497 31.823 0.177 0.000 0.686 91 V HN 0.489 nan 8.190 nan 0.000 0.468 92 T N -1.049 113.567 114.554 0.103 0.000 2.851 92 T HA -0.150 4.201 4.350 0.001 0.000 0.262 92 T C 1.700 176.468 174.700 0.113 0.000 1.043 92 T CA 1.568 63.710 62.100 0.070 0.000 1.140 92 T CB -0.294 68.607 68.868 0.055 0.000 0.872 92 T HN 0.578 nan 8.240 nan 0.000 0.446 93 Y N 2.321 122.677 120.300 0.093 0.000 2.081 93 Y HA -0.212 4.338 4.550 0.001 0.000 0.280 93 Y C 2.531 178.591 175.900 0.267 0.000 1.163 93 Y CA 1.525 59.720 58.100 0.160 0.000 1.135 93 Y CB -0.698 37.843 38.460 0.135 0.000 0.970 93 Y HN 0.182 nan 8.280 nan 0.000 0.498 94 A N 0.436 123.490 122.820 0.391 0.000 1.883 94 A HA -0.253 4.068 4.320 0.001 0.000 0.217 94 A C 2.200 179.877 177.584 0.155 0.000 1.186 94 A CA 2.228 54.515 52.037 0.417 0.000 0.624 94 A CB -0.711 18.582 19.000 0.489 0.000 0.822 94 A HN 0.579 nan 8.150 nan 0.000 0.444 95 K N -0.715 119.666 120.400 -0.031 0.000 2.074 95 K HA -0.206 4.114 4.320 0.001 0.000 0.209 95 K C 1.982 178.583 176.600 0.001 0.000 1.048 95 K CA 1.841 57.977 56.287 -0.252 0.000 0.926 95 K CB -0.307 31.903 32.500 -0.483 0.000 0.713 95 K HN 0.577 nan 8.250 nan 0.000 0.444 96 N N -0.335 118.360 118.700 -0.008 0.000 2.135 96 N HA -0.160 4.580 4.740 0.001 0.000 0.186 96 N C 1.432 176.906 175.510 -0.060 0.000 1.027 96 N CA 1.023 54.070 53.050 -0.005 0.000 0.849 96 N CB -0.102 38.360 38.487 -0.042 0.000 1.002 96 N HN 0.268 nan 8.380 nan 0.000 0.425 97 W N 1.028 122.145 121.300 -0.306 0.000 2.335 97 W HA -0.173 4.487 4.660 0.001 0.000 0.311 97 W C 1.966 178.323 176.519 -0.270 0.000 1.213 97 W CA 1.087 58.226 57.345 -0.343 0.000 1.274 97 W CB -0.515 28.669 29.460 -0.460 0.000 1.148 97 W HN 0.119 nan 8.180 nan 0.000 0.498 98 L N 0.067 121.257 121.223 -0.054 0.000 2.005 98 L HA -0.175 4.165 4.340 0.001 0.000 0.207 98 L C 2.367 179.063 176.870 -0.291 0.000 1.072 98 L CA 2.090 56.799 54.840 -0.217 0.000 0.744 98 L CB -1.388 40.517 42.059 -0.256 0.000 0.895 98 L HN -0.053 nan 8.230 nan 0.000 0.433 99 V N 0.386 120.219 119.914 -0.135 0.000 2.252 99 V HA -0.382 3.739 4.120 0.001 0.000 0.249 99 V C 2.210 178.240 176.094 -0.107 0.000 1.056 99 V CA 2.509 64.835 62.300 0.043 0.000 1.022 99 V CB -1.020 30.944 31.823 0.235 0.000 0.641 99 V HN 0.582 nan 8.190 nan 0.000 0.445 100 N N -1.104 117.502 118.700 -0.157 0.000 2.216 100 N HA -0.176 4.565 4.740 0.001 0.000 0.183 100 N C 1.864 177.133 175.510 -0.402 0.000 1.017 100 N CA 1.158 54.100 53.050 -0.180 0.000 0.861 100 N CB -0.303 38.109 38.487 -0.124 0.000 0.986 100 N HN 0.631 nan 8.380 nan 0.000 0.428 101 H N 0.999 119.645 119.070 -0.707 0.000 2.290 101 H HA -0.032 4.525 4.556 0.001 0.000 0.298 101 H C 1.790 176.829 175.328 -0.481 0.000 1.087 101 H CA 1.681 57.263 56.048 -0.777 0.000 1.291 101 H CB -0.181 28.774 29.762 -1.345 0.000 1.369 101 H HN 0.157 nan 8.280 nan 0.000 0.492 102 I N 0.201 120.497 120.570 -0.456 0.000 2.113 102 I HA -0.251 3.919 4.170 0.001 0.000 0.238 102 I C 2.238 177.914 176.117 -0.736 0.000 1.070 102 I CA 1.664 62.721 61.300 -0.405 0.000 1.332 102 I CB -0.273 37.601 38.000 -0.210 0.000 1.044 102 I HN 0.208 nan 8.210 nan 0.000 0.402 103 K N -0.115 119.724 120.400 -0.935 0.000 2.439 103 K HA -0.078 4.243 4.320 0.001 0.000 0.197 103 K C 1.794 177.870 176.600 -0.872 0.000 1.041 103 K CA 1.619 56.994 56.287 -1.520 0.000 0.970 103 K CB -0.028 31.402 32.500 -1.784 0.000 0.773 103 K HN 0.572 nan 8.250 nan 0.000 0.479 104 T N -2.551 111.696 114.554 -0.511 0.000 3.058 104 T HA 0.142 4.493 4.350 0.001 0.000 0.247 104 T C 1.693 176.226 174.700 -0.278 0.000 0.987 104 T CA -0.248 61.703 62.100 -0.248 0.000 1.062 104 T CB 0.167 68.968 68.868 -0.111 0.000 1.048 104 T HN -0.147 nan 8.240 nan 0.000 0.468 105 I N 2.006 122.297 120.570 -0.464 0.000 2.512 105 I HA 0.152 4.322 4.170 0.001 0.000 0.247 105 I C 1.953 177.776 176.117 -0.491 0.000 1.094 105 I CA 0.946 61.919 61.300 -0.544 0.000 1.427 105 I CB -0.937 36.548 38.000 -0.857 0.000 1.149 105 I HN 0.165 nan 8.210 nan 0.000 0.438 106 D N 1.210 121.284 120.400 -0.543 0.000 2.097 106 D HA -0.156 4.485 4.640 0.001 0.000 0.195 106 D C 2.265 178.241 176.300 -0.540 0.000 0.989 106 D CA 1.324 55.066 54.000 -0.431 0.000 0.827 106 D CB -0.439 40.351 40.800 -0.017 0.000 0.966 106 D HN 0.255 nan 8.370 nan 0.000 0.456 107 F N 1.029 120.728 119.950 -0.418 0.000 2.307 107 F HA -0.162 4.365 4.527 0.001 0.000 0.301 107 F C 2.218 177.898 175.800 -0.201 0.000 1.076 107 F CA 0.480 58.317 58.000 -0.271 0.000 1.383 107 F CB 0.025 38.922 39.000 -0.173 0.000 1.055 107 F HN -0.055 nan 8.300 nan 0.000 0.526 108 K N 0.010 120.411 120.400 0.001 0.000 2.147 108 K HA -0.207 4.114 4.320 0.001 0.000 0.205 108 K C 1.558 178.269 176.600 0.185 0.000 1.049 108 K CA 1.642 57.989 56.287 0.100 0.000 0.936 108 K CB -0.393 32.194 32.500 0.144 0.000 0.722 108 K HN 0.478 nan 8.250 nan 0.000 0.446 109 Y N 0.381 120.764 120.300 0.138 0.000 2.546 109 Y HA 0.178 4.729 4.550 0.001 0.000 0.287 109 Y C 0.045 175.964 175.900 0.030 0.000 1.158 109 Y CA -0.618 57.413 58.100 -0.116 0.000 1.307 109 Y CB -0.783 37.299 38.460 -0.630 0.000 1.036 109 Y HN -0.246 nan 8.280 nan 0.000 0.532 110 R N 1.437 122.124 120.500 0.311 0.000 2.502 110 R HA 0.204 4.544 4.340 0.001 0.000 0.292 110 R C 1.306 177.786 176.300 0.300 0.000 0.998 110 R CA 1.126 57.469 56.100 0.405 0.000 1.056 110 R CB -0.267 30.154 30.300 0.203 0.000 0.939 110 R HN 0.754 nan 8.270 nan 0.000 0.411 111 G N 2.698 111.697 108.800 0.331 0.000 2.199 111 G HA2 -0.339 3.622 3.960 0.001 0.000 0.254 111 G HA3 -0.339 3.622 3.960 0.001 0.000 0.254 111 G C 0.667 175.683 174.900 0.194 0.000 0.982 111 G CA 0.413 45.634 45.100 0.202 0.000 0.632 111 G HN 0.608 nan 8.290 nan 0.000 0.529 112 K N -0.095 120.436 120.400 0.218 0.000 2.374 112 K HA 0.497 4.818 4.320 0.001 0.000 0.202 112 K C 1.073 177.743 176.600 0.117 0.000 1.040 112 K CA 0.709 57.110 56.287 0.191 0.000 1.085 112 K CB 0.659 33.339 32.500 0.300 0.000 0.873 112 K HN 0.746 nan 8.250 nan 0.000 0.539 113 I N 0.000 120.609 120.570 0.066 0.000 2.984 113 I HA 0.000 4.171 4.170 0.001 0.000 0.288 113 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 113 I CB 0.000 37.753 38.000 -0.411 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494