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 1i4z_1_D DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWYVN 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.752 174.900 -0.246 0.000 0.946 1 G CA 0.000 44.955 45.100 -0.243 0.000 0.502 2 F N 3.280 123.193 119.950 -0.062 0.000 2.543 2 F HA 0.371 4.897 4.527 -0.001 0.000 0.375 2 F C -1.128 174.660 175.800 -0.021 0.000 1.075 2 F CA -1.517 56.438 58.000 -0.075 0.000 1.225 2 F CB 0.566 39.506 39.000 -0.101 0.000 1.099 2 F HN 0.023 nan 8.300 nan 0.000 0.561 3 P HA 0.135 nan 4.420 nan 0.000 0.276 3 P C -0.464 176.949 177.300 0.189 0.000 1.243 3 P CA -0.166 63.013 63.100 0.132 0.000 0.768 3 P CB 0.854 32.603 31.700 0.082 0.000 0.856 4 I N 5.954 126.640 120.570 0.194 0.000 2.329 4 I HA 0.126 4.296 4.170 -0.001 0.000 0.295 4 I C -1.501 174.764 176.117 0.248 0.000 1.109 4 I CA -2.486 58.972 61.300 0.263 0.000 1.297 4 I CB -0.294 37.858 38.000 0.253 0.000 1.433 4 I HN 0.201 nan 8.210 nan 0.000 0.509 5 P HA 0.010 nan 4.420 nan 0.000 0.263 5 P C -0.441 176.991 177.300 0.220 0.000 1.175 5 P CA 0.249 63.453 63.100 0.173 0.000 0.761 5 P CB 1.384 33.139 31.700 0.091 0.000 0.794 6 D N 3.377 123.876 120.400 0.166 0.000 2.575 6 D HA 0.242 4.881 4.640 -0.001 0.000 0.250 6 D C -1.932 174.451 176.300 0.139 0.000 1.279 6 D CA -1.495 52.608 54.000 0.171 0.000 0.925 6 D CB 1.403 42.282 40.800 0.131 0.000 1.261 6 D HN 0.262 nan 8.370 nan 0.000 0.567 7 P HA 0.056 nan 4.420 nan 0.000 0.269 7 P C -0.408 177.103 177.300 0.353 0.000 1.215 7 P CA -0.274 62.995 63.100 0.281 0.000 0.780 7 P CB 0.524 32.438 31.700 0.356 0.000 0.898 8 Y N 2.186 122.684 120.300 0.329 0.000 2.518 8 Y HA 0.238 4.787 4.550 -0.002 0.000 0.337 8 Y C -0.305 175.899 175.900 0.507 0.000 1.261 8 Y CA 0.140 58.476 58.100 0.392 0.000 1.856 8 Y CB -0.344 38.305 38.460 0.314 0.000 1.798 8 Y HN 0.040 nan 8.280 nan 0.000 0.440 9 V N 4.215 124.207 119.914 0.131 0.000 3.046 9 V HA 0.210 4.329 4.120 -0.001 0.000 0.316 9 V C -0.634 175.046 176.094 -0.690 0.000 1.104 9 V CA -1.447 60.806 62.300 -0.079 0.000 1.006 9 V CB 1.681 33.476 31.823 -0.045 0.000 1.058 9 V HN 0.644 nan 8.190 nan 0.000 0.440 10 W N 2.941 123.592 121.300 -1.083 0.000 2.202 10 W HA 0.502 5.161 4.660 -0.001 0.000 0.332 10 W C -0.257 175.857 176.519 -0.676 0.000 1.263 10 W CA 0.368 56.806 57.345 -1.512 0.000 1.223 10 W CB 0.746 29.674 29.460 -0.887 0.000 1.128 10 W HN 0.836 nan 8.180 nan 0.000 0.573 11 D N 3.355 123.085 120.400 -1.118 0.000 2.596 11 D HA 0.401 5.040 4.640 -0.001 0.000 0.234 11 D C -2.401 173.191 176.300 -1.180 0.000 1.181 11 D CA -1.856 51.740 54.000 -0.673 0.000 0.856 11 D CB 1.965 42.605 40.800 -0.267 0.000 1.498 11 D HN 0.053 nan 8.370 nan 0.000 0.446 12 P HA -0.186 nan 4.420 nan 0.000 0.219 12 P C 1.168 178.260 177.300 -0.348 0.000 1.144 12 P CA 1.586 64.444 63.100 -0.404 0.000 0.806 12 P CB 0.050 31.698 31.700 -0.086 0.000 0.771 13 S N -2.196 113.294 115.700 -0.350 0.000 2.603 13 S HA -0.044 4.426 4.470 -0.001 0.000 0.229 13 S C 1.098 175.439 174.600 -0.432 0.000 0.972 13 S CA 0.488 58.481 58.200 -0.344 0.000 0.935 13 S CB -1.255 61.705 63.200 -0.401 0.000 0.769 13 S HN 0.043 nan 8.310 nan 0.000 0.536 14 F N 1.504 121.164 119.950 -0.484 0.000 2.641 14 F HA 0.447 4.973 4.527 -0.002 0.000 0.302 14 F C 1.127 176.958 175.800 0.053 0.000 1.098 14 F CA -0.786 57.030 58.000 -0.308 0.000 1.318 14 F CB 0.161 38.746 39.000 -0.692 0.000 1.035 14 F HN -0.095 nan 8.300 nan 0.000 0.551 15 R N 0.684 121.198 120.500 0.022 0.000 2.449 15 R HA 0.063 4.402 4.340 -0.001 0.000 0.296 15 R C 1.406 177.379 176.300 -0.545 0.000 1.047 15 R CA 0.759 56.757 56.100 -0.169 0.000 1.018 15 R CB 0.544 30.483 30.300 -0.601 0.000 0.962 15 R HN 0.225 nan 8.270 nan 0.000 0.428 16 T N -0.392 114.054 114.554 -0.180 0.000 3.044 16 T HA 0.061 4.410 4.350 -0.001 0.000 0.250 16 T C 0.509 175.063 174.700 -0.244 0.000 1.081 16 T CA -0.138 61.917 62.100 -0.075 0.000 1.040 16 T CB 0.045 69.211 68.868 0.495 0.000 0.962 16 T HN 0.649 nan 8.240 nan 0.000 0.506 17 F N -0.771 119.149 119.950 -0.050 0.000 2.795 17 F HA -0.131 4.395 4.527 -0.002 0.000 0.297 17 F C -0.702 174.952 175.800 -0.244 0.000 0.699 17 F CA -0.325 57.575 58.000 -0.168 0.000 1.384 17 F CB -2.811 36.030 39.000 -0.266 0.000 1.672 17 F HN 0.292 nan 8.300 nan 0.000 0.345 18 Y N -0.013 120.406 120.300 0.198 0.000 2.575 18 Y HA 0.511 5.061 4.550 -0.000 0.000 0.326 18 Y C 1.194 177.146 175.900 0.087 0.000 0.979 18 Y CA -0.581 57.609 58.100 0.150 0.000 1.286 18 Y CB 1.350 39.912 38.460 0.170 0.000 1.093 18 Y HN 0.013 nan 8.280 nan 0.000 0.501 19 S N 2.404 118.219 115.700 0.192 0.000 2.368 19 S HA -0.242 4.227 4.470 -0.001 0.000 0.226 19 S C 2.087 176.709 174.600 0.037 0.000 1.044 19 S CA 2.162 60.411 58.200 0.083 0.000 1.062 19 S CB -0.177 63.061 63.200 0.063 0.000 0.931 19 S HN 0.714 nan 8.310 nan 0.000 0.440 20 I N 1.162 121.767 120.570 0.058 0.000 2.394 20 I HA -0.013 4.156 4.170 -0.001 0.000 0.251 20 I C 1.837 177.954 176.117 -0.000 0.000 1.136 20 I CA 1.242 62.550 61.300 0.014 0.000 1.425 20 I CB -0.341 37.667 38.000 0.015 0.000 1.079 20 I HN 0.402 nan 8.210 nan 0.000 0.425 21 I N 0.238 120.836 120.570 0.047 0.000 2.286 21 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 21 I C 1.914 177.896 176.117 -0.224 0.000 1.104 21 I CA 1.076 62.373 61.300 -0.004 0.000 1.397 21 I CB -0.566 37.535 38.000 0.167 0.000 1.072 21 I HN 0.173 nan 8.210 nan 0.000 0.417 22 D N 1.022 121.395 120.400 -0.046 0.000 2.097 22 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 22 D C 1.729 177.822 176.300 -0.345 0.000 0.989 22 D CA 1.271 55.232 54.000 -0.065 0.000 0.827 22 D CB -0.419 40.383 40.800 0.004 0.000 0.966 22 D HN 0.253 nan 8.370 nan 0.000 0.456 23 D N 0.709 120.940 120.400 -0.281 0.000 2.182 23 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 23 D C 1.752 177.912 176.300 -0.232 0.000 0.986 23 D CA 0.726 54.551 54.000 -0.292 0.000 0.847 23 D CB -0.207 40.487 40.800 -0.176 0.000 0.942 23 D HN 0.419 nan 8.370 nan 0.000 0.467 24 E N -0.740 119.341 120.200 -0.198 0.000 2.285 24 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 24 E C 1.685 178.180 176.600 -0.175 0.000 0.997 24 E CA 0.342 56.637 56.400 -0.176 0.000 0.845 24 E CB 0.004 29.630 29.700 -0.124 0.000 0.782 24 E HN 0.553 nan 8.360 nan 0.000 0.491 25 H N 0.572 119.569 119.070 -0.122 0.000 2.403 25 H HA 0.018 4.573 4.556 -0.001 0.000 0.298 25 H C 1.913 177.410 175.328 0.282 0.000 1.059 25 H CA 0.729 56.877 56.048 0.165 0.000 1.363 25 H CB 0.314 30.310 29.762 0.390 0.000 1.410 25 H HN -0.025 nan 8.280 nan 0.000 0.528 26 K N 0.228 120.601 120.400 -0.045 0.000 2.032 26 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 26 K C 2.435 179.094 176.600 0.098 0.000 1.048 26 K CA 1.960 58.191 56.287 -0.093 0.000 0.927 26 K CB -0.354 31.905 32.500 -0.401 0.000 0.712 26 K HN 0.388 nan 8.250 nan 0.000 0.441 27 T N 0.483 115.050 114.554 0.022 0.000 2.788 27 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 27 T C 1.944 176.692 174.700 0.081 0.000 1.044 27 T CA 0.965 63.084 62.100 0.031 0.000 1.139 27 T CB -0.356 68.500 68.868 -0.019 0.000 0.867 27 T HN 0.148 nan 8.240 nan 0.000 0.454 28 L N -1.224 120.061 121.223 0.103 0.000 2.156 28 L HA 0.188 4.527 4.340 -0.001 0.000 0.208 28 L C 2.345 179.258 176.870 0.072 0.000 1.095 28 L CA 0.895 55.741 54.840 0.010 0.000 0.770 28 L CB -0.301 41.699 42.059 -0.099 0.000 0.914 28 L HN 0.168 nan 8.230 nan 0.000 0.439 29 F N 0.204 120.256 119.950 0.169 0.000 2.146 29 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 29 F C 2.359 178.356 175.800 0.329 0.000 1.096 29 F CA 2.081 60.255 58.000 0.290 0.000 1.275 29 F CB -0.401 38.672 39.000 0.123 0.000 1.008 29 F HN 0.217 nan 8.300 nan 0.000 0.480 30 N N -0.219 118.708 118.700 0.379 0.000 2.289 30 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 30 N C 2.040 177.771 175.510 0.369 0.000 1.016 30 N CA 1.137 54.363 53.050 0.293 0.000 0.872 30 N CB -0.354 38.226 38.487 0.155 0.000 0.973 30 N HN 0.245 nan 8.380 nan 0.000 0.433 31 G N 0.474 109.407 108.800 0.221 0.000 2.394 31 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.214 31 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.214 31 G C 1.444 176.410 174.900 0.111 0.000 1.176 31 G CA 0.586 45.759 45.100 0.122 0.000 0.786 31 G HN 0.322 nan 8.290 nan 0.000 0.533 32 I N -0.250 120.376 120.570 0.092 0.000 2.315 32 I HA -0.067 4.103 4.170 -0.001 0.000 0.248 32 I C 2.401 178.544 176.117 0.042 0.000 1.117 32 I CA 0.644 61.938 61.300 -0.011 0.000 1.404 32 I CB -0.300 37.621 38.000 -0.132 0.000 1.071 32 I HN 0.171 nan 8.210 nan 0.000 0.419 33 F N 1.923 121.922 119.950 0.081 0.000 2.043 33 F HA -0.335 4.191 4.527 -0.001 0.000 0.297 33 F C 2.545 178.286 175.800 -0.099 0.000 1.121 33 F CA 2.202 60.221 58.000 0.031 0.000 1.199 33 F CB -0.388 38.640 39.000 0.047 0.000 0.968 33 F HN 0.083 nan 8.300 nan 0.000 0.478 34 H N -0.623 118.655 119.070 0.347 0.000 2.428 34 H HA -0.072 4.483 4.556 -0.001 0.000 0.296 34 H C 2.245 177.591 175.328 0.031 0.000 1.062 34 H CA 1.206 57.364 56.048 0.184 0.000 1.350 34 H CB -0.250 29.622 29.762 0.184 0.000 1.403 34 H HN 0.257 nan 8.280 nan 0.000 0.533 35 L N 0.467 121.754 121.223 0.106 0.000 2.131 35 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 35 L C 2.062 178.952 176.870 0.032 0.000 1.092 35 L CA 1.590 56.437 54.840 0.012 0.000 0.759 35 L CB -0.736 41.262 42.059 -0.100 0.000 0.903 35 L HN 0.345 nan 8.230 nan 0.000 0.435 36 A N -0.535 122.266 122.820 -0.032 0.000 2.016 36 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 36 A C 2.117 179.651 177.584 -0.083 0.000 1.162 36 A CA 0.829 52.829 52.037 -0.061 0.000 0.662 36 A CB -0.214 18.686 19.000 -0.168 0.000 0.812 36 A HN 0.466 nan 8.150 nan 0.000 0.450 37 I N -1.265 119.237 120.570 -0.112 0.000 2.585 37 I HA 0.023 4.192 4.170 -0.001 0.000 0.254 37 I C 0.031 176.150 176.117 0.002 0.000 1.129 37 I CA 0.642 61.891 61.300 -0.085 0.000 1.455 37 I CB 0.294 38.222 38.000 -0.120 0.000 1.111 37 I HN 0.147 nan 8.210 nan 0.000 0.433 38 D N 0.195 120.619 120.400 0.040 0.000 2.479 38 D HA 0.091 4.730 4.640 -0.001 0.000 0.246 38 D C -0.521 175.816 176.300 0.061 0.000 1.336 38 D CA -0.280 53.753 54.000 0.054 0.000 0.967 38 D CB 1.328 42.165 40.800 0.062 0.000 1.275 38 D HN -0.077 nan 8.370 nan 0.000 0.577 39 D N 2.282 122.732 120.400 0.085 0.000 2.358 39 D HA -0.027 4.612 4.640 -0.001 0.000 0.241 39 D C 0.970 177.326 176.300 0.093 0.000 1.094 39 D CA 0.063 54.147 54.000 0.140 0.000 0.907 39 D CB 0.014 40.953 40.800 0.231 0.000 0.893 39 D HN 0.568 nan 8.370 nan 0.000 0.528 40 N N -1.000 117.726 118.700 0.044 0.000 2.204 40 N HA -0.092 4.647 4.740 -0.001 0.000 0.232 40 N C 1.206 176.706 175.510 -0.017 0.000 1.340 40 N CA 0.132 53.194 53.050 0.019 0.000 0.883 40 N CB 0.622 39.115 38.487 0.010 0.000 1.109 40 N HN -0.060 nan 8.380 nan 0.000 0.470 41 A N -0.130 122.677 122.820 -0.021 0.000 1.968 41 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 41 A C 1.496 179.038 177.584 -0.070 0.000 1.169 41 A CA 1.439 53.449 52.037 -0.045 0.000 0.638 41 A CB -0.377 18.605 19.000 -0.030 0.000 0.812 41 A HN 0.774 nan 8.150 nan 0.000 0.446 42 D N 0.102 120.467 120.400 -0.059 0.000 2.137 42 D HA -0.084 4.555 4.640 -0.001 0.000 0.202 42 D C 1.603 177.850 176.300 -0.089 0.000 0.970 42 D CA 0.888 54.847 54.000 -0.068 0.000 0.837 42 D CB -0.389 40.379 40.800 -0.054 0.000 0.981 42 D HN 0.284 nan 8.370 nan 0.000 0.475 43 N N 0.594 119.247 118.700 -0.079 0.000 2.166 43 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 43 N C 1.842 177.259 175.510 -0.155 0.000 1.019 43 N CA 0.367 53.367 53.050 -0.082 0.000 0.856 43 N CB -0.315 38.157 38.487 -0.026 0.000 0.993 43 N HN 0.158 nan 8.380 nan 0.000 0.426 44 L N 0.910 122.007 121.223 -0.211 0.000 2.056 44 L HA 0.051 4.390 4.340 -0.001 0.000 0.207 44 L C 2.053 178.759 176.870 -0.273 0.000 1.078 44 L CA 1.773 56.406 54.840 -0.345 0.000 0.749 44 L CB -1.095 40.735 42.059 -0.381 0.000 0.901 44 L HN 0.116 nan 8.230 nan 0.000 0.433 45 G N -1.004 107.684 108.800 -0.187 0.000 2.433 45 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.216 45 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.216 45 G C 1.434 176.245 174.900 -0.149 0.000 1.186 45 G CA 0.876 45.883 45.100 -0.154 0.000 0.779 45 G HN 0.478 nan 8.290 nan 0.000 0.543 46 E N 0.145 120.266 120.200 -0.131 0.000 2.086 46 E HA -0.190 4.160 4.350 -0.001 0.000 0.200 46 E C 2.311 178.831 176.600 -0.133 0.000 1.012 46 E CA 1.387 57.717 56.400 -0.116 0.000 0.812 46 E CB -0.505 29.133 29.700 -0.103 0.000 0.743 46 E HN 0.322 nan 8.360 nan 0.000 0.453 47 L N 0.579 121.701 121.223 -0.168 0.000 2.017 47 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 47 L C 2.370 179.088 176.870 -0.253 0.000 1.073 47 L CA 2.010 56.727 54.840 -0.206 0.000 0.745 47 L CB -0.637 41.263 42.059 -0.265 0.000 0.894 47 L HN 0.063 nan 8.230 nan 0.000 0.432 48 R N -0.176 120.158 120.500 -0.277 0.000 2.241 48 R HA -0.145 4.194 4.340 -0.001 0.000 0.224 48 R C 2.383 178.562 176.300 -0.203 0.000 1.101 48 R CA 1.549 57.484 56.100 -0.276 0.000 0.995 48 R CB -0.527 29.619 30.300 -0.257 0.000 0.870 48 R HN 0.525 nan 8.270 nan 0.000 0.463 49 R N -1.395 119.008 120.500 -0.162 0.000 2.055 49 R HA -0.025 4.315 4.340 -0.001 0.000 0.221 49 R C 2.088 178.322 176.300 -0.111 0.000 1.154 49 R CA 1.362 57.392 56.100 -0.117 0.000 0.975 49 R CB -0.901 29.343 30.300 -0.093 0.000 0.869 49 R HN 0.319 nan 8.270 nan 0.000 0.437 50 C N 0.788 120.021 119.300 -0.112 0.000 2.425 50 C HA -0.054 4.406 4.460 -0.001 0.000 0.277 50 C C 2.618 177.541 174.990 -0.112 0.000 1.280 50 C CA 1.502 60.470 59.018 -0.083 0.000 1.744 50 C CB -0.794 26.906 27.740 -0.068 0.000 1.989 50 C HN 0.612 nan 8.230 nan 0.000 0.491 51 T N -0.275 114.143 114.554 -0.227 0.000 2.643 51 T HA -0.065 4.285 4.350 -0.001 0.000 0.264 51 T C 1.866 176.263 174.700 -0.504 0.000 1.045 51 T CA 1.877 63.715 62.100 -0.437 0.000 1.155 51 T CB -0.805 67.753 68.868 -0.516 0.000 0.863 51 T HN 0.666 nan 8.240 nan 0.000 0.420 52 G N 1.257 109.876 108.800 -0.303 0.000 2.442 52 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 52 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 52 G C 1.860 176.724 174.900 -0.060 0.000 1.141 52 G CA 1.725 46.741 45.100 -0.139 0.000 0.763 52 G HN 0.652 nan 8.290 nan 0.000 0.554 53 K N 0.417 120.780 120.400 -0.061 0.000 2.025 53 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 53 K C 2.201 178.819 176.600 0.030 0.000 1.049 53 K CA 1.840 58.121 56.287 -0.009 0.000 0.933 53 K CB -1.028 31.466 32.500 -0.010 0.000 0.714 53 K HN 0.603 nan 8.250 nan 0.000 0.438 54 H N -0.484 118.557 119.070 -0.048 0.000 2.326 54 H HA 0.026 4.582 4.556 -0.001 0.000 0.301 54 H C 1.829 177.250 175.328 0.156 0.000 1.081 54 H CA 1.746 57.817 56.048 0.038 0.000 1.334 54 H CB -0.262 29.535 29.762 0.058 0.000 1.385 54 H HN 0.312 nan 8.280 nan 0.000 0.504 55 F N -0.002 119.742 119.950 -0.344 0.000 2.161 55 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 55 F C 2.496 178.111 175.800 -0.309 0.000 1.089 55 F CA 0.960 58.605 58.000 -0.592 0.000 1.282 55 F CB -1.193 37.492 39.000 -0.526 0.000 1.010 55 F HN 0.270 nan 8.300 nan 0.000 0.485 56 L N 0.360 121.615 121.223 0.054 0.000 2.027 56 L HA -0.177 4.162 4.340 -0.001 0.000 0.206 56 L C 1.994 178.876 176.870 0.020 0.000 1.074 56 L CA 1.750 56.626 54.840 0.060 0.000 0.745 56 L CB -0.833 41.261 42.059 0.058 0.000 0.898 56 L HN 0.085 nan 8.230 nan 0.000 0.433 57 N N -1.002 117.688 118.700 -0.018 0.000 2.149 57 N HA -0.246 4.493 4.740 -0.001 0.000 0.188 57 N C 1.693 177.162 175.510 -0.069 0.000 1.019 57 N CA 1.291 54.323 53.050 -0.029 0.000 0.857 57 N CB -0.090 38.394 38.487 -0.004 0.000 0.997 57 N HN 0.473 nan 8.380 nan 0.000 0.426 58 E N 1.121 121.246 120.200 -0.125 0.000 2.107 58 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 58 E C 1.766 178.317 176.600 -0.082 0.000 0.982 58 E CA 0.764 57.073 56.400 -0.151 0.000 0.809 58 E CB 0.207 29.818 29.700 -0.149 0.000 0.756 58 E HN 0.398 nan 8.360 nan 0.000 0.459 59 Q N -0.217 119.617 119.800 0.056 0.000 2.119 59 Q HA -0.116 4.224 4.340 -0.001 0.000 0.201 59 Q C 2.248 178.348 176.000 0.166 0.000 0.972 59 Q CA 1.166 57.114 55.803 0.242 0.000 0.847 59 Q CB 0.185 29.123 28.738 0.334 0.000 0.903 59 Q HN 0.167 nan 8.270 nan 0.000 0.433 60 V N 0.934 120.876 119.914 0.046 0.000 2.261 60 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 60 V C 2.650 178.704 176.094 -0.067 0.000 1.047 60 V CA 2.017 64.308 62.300 -0.015 0.000 1.015 60 V CB -1.189 30.623 31.823 -0.019 0.000 0.642 60 V HN 0.512 nan 8.190 nan 0.000 0.446 61 L N -1.627 119.531 121.223 -0.108 0.000 2.083 61 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 61 L C 2.382 179.142 176.870 -0.184 0.000 1.083 61 L CA 2.760 57.497 54.840 -0.171 0.000 0.752 61 L CB -1.184 40.718 42.059 -0.261 0.000 0.899 61 L HN 0.340 nan 8.230 nan 0.000 0.433 62 M N -1.469 118.031 119.600 -0.166 0.000 2.117 62 M HA -0.275 4.204 4.480 -0.001 0.000 0.262 62 M C 2.471 178.767 176.300 -0.006 0.000 1.065 62 M CA 2.155 57.407 55.300 -0.080 0.000 1.114 62 M CB -0.386 32.273 32.600 0.099 0.000 1.361 62 M HN 0.610 nan 8.290 nan 0.000 0.408 63 Q N -0.081 119.655 119.800 -0.106 0.000 2.170 63 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 63 Q C 2.160 178.088 176.000 -0.120 0.000 0.976 63 Q CA 1.404 57.077 55.803 -0.217 0.000 0.858 63 Q CB -0.240 28.314 28.738 -0.306 0.000 0.907 63 Q HN 0.576 nan 8.270 nan 0.000 0.433 64 A N 0.053 122.818 122.820 -0.092 0.000 2.070 64 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 64 A C 1.837 179.393 177.584 -0.046 0.000 1.159 64 A CA 1.388 53.384 52.037 -0.069 0.000 0.656 64 A CB 0.041 18.998 19.000 -0.071 0.000 0.800 64 A HN 0.158 nan 8.150 nan 0.000 0.453 65 S N -0.826 114.855 115.700 -0.032 0.000 2.663 65 S HA 0.222 4.691 4.470 -0.001 0.000 0.243 65 S C -0.189 174.427 174.600 0.027 0.000 1.009 65 S CA -0.299 57.903 58.200 0.004 0.000 0.988 65 S CB 0.060 63.273 63.200 0.021 0.000 0.896 65 S HN 0.595 nan 8.310 nan 0.000 0.502 66 Q N 0.687 120.484 119.800 -0.005 0.000 2.439 66 Q HA -0.252 4.087 4.340 -0.001 0.000 0.325 66 Q C -0.493 175.531 176.000 0.040 0.000 1.372 66 Q CA 0.342 56.133 55.803 -0.019 0.000 0.909 66 Q CB -1.763 26.952 28.738 -0.038 0.000 1.167 66 Q HN 0.765 nan 8.270 nan 0.000 0.418 67 Y N 0.887 121.167 120.300 -0.033 0.000 2.865 67 Y HA -0.225 4.324 4.550 -0.002 0.000 0.338 67 Y C 1.654 177.549 175.900 -0.010 0.000 1.269 67 Y CA 1.095 59.211 58.100 0.026 0.000 1.585 67 Y CB 0.456 38.992 38.460 0.127 0.000 1.224 67 Y HN 0.401 nan 8.280 nan 0.000 0.554 68 Q N 4.473 123.949 119.800 -0.539 0.000 2.152 68 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 68 Q C 0.281 175.776 176.000 -0.842 0.000 0.985 68 Q CA 1.676 57.031 55.803 -0.747 0.000 0.863 68 Q CB -0.133 27.978 28.738 -1.045 0.000 0.904 68 Q HN 0.829 nan 8.270 nan 0.000 0.422 69 F N -0.579 118.896 119.950 -0.791 0.000 2.819 69 F HA 0.134 4.661 4.527 -0.001 0.000 0.294 69 F C 0.910 176.644 175.800 -0.110 0.000 1.166 69 F CA -0.693 57.046 58.000 -0.435 0.000 1.374 69 F CB 0.011 38.782 39.000 -0.382 0.000 0.956 69 F HN 0.131 nan 8.300 nan 0.000 0.509 70 Y N 1.125 121.426 120.300 0.002 0.000 2.181 70 Y HA -0.244 4.305 4.550 -0.000 0.000 0.288 70 Y C 2.044 178.046 175.900 0.170 0.000 1.146 70 Y CA 1.731 59.957 58.100 0.210 0.000 1.164 70 Y CB -0.064 38.484 38.460 0.147 0.000 0.982 70 Y HN 0.090 nan 8.280 nan 0.000 0.515 71 D N 0.199 120.673 120.400 0.123 0.000 2.084 71 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 71 D C 2.005 178.296 176.300 -0.015 0.000 0.990 71 D CA 1.920 55.929 54.000 0.016 0.000 0.826 71 D CB -0.352 40.508 40.800 0.101 0.000 0.971 71 D HN 0.748 nan 8.370 nan 0.000 0.453 72 E N 0.388 120.623 120.200 0.058 0.000 2.085 72 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 72 E C 1.993 178.611 176.600 0.030 0.000 0.994 72 E CA 1.398 57.827 56.400 0.048 0.000 0.801 72 E CB -0.661 29.072 29.700 0.053 0.000 0.743 72 E HN 0.468 nan 8.360 nan 0.000 0.453 73 H N 0.418 119.447 119.070 -0.068 0.000 2.457 73 H HA -0.004 4.552 4.556 -0.001 0.000 0.294 73 H C 2.127 177.206 175.328 -0.415 0.000 1.064 73 H CA 1.414 57.357 56.048 -0.174 0.000 1.330 73 H CB 0.249 29.985 29.762 -0.044 0.000 1.395 73 H HN 0.125 nan 8.280 nan 0.000 0.541 74 K N 0.284 120.552 120.400 -0.220 0.000 2.116 74 K HA -0.082 4.237 4.320 -0.001 0.000 0.203 74 K C 1.773 178.356 176.600 -0.029 0.000 1.052 74 K CA 0.650 56.800 56.287 -0.230 0.000 0.952 74 K CB 0.296 32.551 32.500 -0.408 0.000 0.729 74 K HN 0.099 nan 8.250 nan 0.000 0.446 75 K N 1.025 121.427 120.400 0.003 0.000 2.097 75 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 75 K C 1.883 178.574 176.600 0.152 0.000 1.049 75 K CA 1.040 57.373 56.287 0.077 0.000 0.933 75 K CB -0.077 32.464 32.500 0.069 0.000 0.717 75 K HN 0.224 nan 8.250 nan 0.000 0.442 76 E N 0.677 120.965 120.200 0.147 0.000 2.007 76 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 76 E C 2.154 179.001 176.600 0.412 0.000 0.999 76 E CA 1.183 57.765 56.400 0.305 0.000 0.811 76 E CB -0.569 29.265 29.700 0.223 0.000 0.762 76 E HN 0.520 nan 8.360 nan 0.000 0.450 77 H N 0.726 119.831 119.070 0.058 0.000 2.267 77 H HA -0.169 4.386 4.556 -0.002 0.000 0.291 77 H C 2.253 177.675 175.328 0.157 0.000 1.094 77 H CA 1.554 57.362 56.048 -0.401 0.000 1.227 77 H CB 0.028 29.418 29.762 -0.621 0.000 1.351 77 H HN 0.281 nan 8.280 nan 0.000 0.483 78 E N -0.529 119.855 120.200 0.308 0.000 2.130 78 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 78 E C 2.612 179.390 176.600 0.296 0.000 0.998 78 E CA 1.301 57.868 56.400 0.278 0.000 0.806 78 E CB -0.284 29.530 29.700 0.190 0.000 0.738 78 E HN 0.680 nan 8.360 nan 0.000 0.459 79 T N 0.833 115.578 114.554 0.319 0.000 2.720 79 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 79 T C 1.649 176.529 174.700 0.300 0.000 1.037 79 T CA 1.335 63.629 62.100 0.324 0.000 1.144 79 T CB -0.448 nan 68.868 nan 0.000 0.864 79 T HN 0.010 nan 8.240 nan 0.000 0.444 80 F N 1.394 121.338 119.950 -0.010 0.000 2.146 80 F HA 0.039 4.565 4.527 -0.002 0.000 0.298 80 F C 2.099 177.915 175.800 0.026 0.000 1.096 80 F CA 0.182 58.026 58.000 -0.260 0.000 1.275 80 F CB -0.258 38.438 39.000 -0.507 0.000 1.008 80 F HN 0.112 nan 8.300 nan 0.000 0.480 81 I N -0.063 120.608 120.570 0.169 0.000 2.315 81 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 81 I C 2.428 178.547 176.117 0.004 0.000 1.117 81 I CA 1.701 63.013 61.300 0.020 0.000 1.404 81 I CB -1.607 36.495 38.000 0.170 0.000 1.071 81 I HN 0.267 nan 8.210 nan 0.000 0.419 82 H N 1.472 120.561 119.070 0.030 0.000 2.357 82 H HA -0.036 4.519 4.556 -0.002 0.000 0.301 82 H C 2.183 177.503 175.328 -0.014 0.000 1.082 82 H CA 1.952 58.010 56.048 0.017 0.000 1.342 82 H CB 0.078 29.867 29.762 0.045 0.000 1.389 82 H HN 0.207 nan 8.280 nan 0.000 0.511 83 A N 1.023 123.806 122.820 -0.061 0.000 1.908 83 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 83 A C 2.548 180.092 177.584 -0.066 0.000 1.181 83 A CA 1.705 53.687 52.037 -0.092 0.000 0.627 83 A CB -0.972 18.115 19.000 0.146 0.000 0.818 83 A HN 0.506 nan 8.150 nan 0.000 0.445 84 L N -0.582 120.516 121.223 -0.208 0.000 2.093 84 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 84 L C 1.188 177.956 176.870 -0.171 0.000 1.085 84 L CA 1.225 55.897 54.840 -0.281 0.000 0.755 84 L CB -0.571 41.153 42.059 -0.559 0.000 0.904 84 L HN 0.286 nan 8.230 nan 0.000 0.435 85 D N -0.056 120.232 120.400 -0.186 0.000 2.336 85 D HA -0.012 4.627 4.640 -0.001 0.000 0.229 85 D C 0.459 176.661 176.300 -0.163 0.000 1.061 85 D CA 0.542 54.451 54.000 -0.152 0.000 0.875 85 D CB 0.020 40.744 40.800 -0.128 0.000 0.904 85 D HN 0.293 nan 8.370 nan 0.000 0.525 86 N N 0.089 118.687 118.700 -0.171 0.000 2.595 86 N HA -0.035 4.704 4.740 -0.001 0.000 0.291 86 N C -0.542 174.935 175.510 -0.054 0.000 1.706 86 N CA -0.346 52.600 53.050 -0.174 0.000 0.867 86 N CB 0.747 39.000 38.487 -0.390 0.000 1.414 86 N HN 0.237 nan 8.380 nan 0.000 0.492 87 W N 1.582 122.759 121.300 -0.204 0.000 2.293 87 W HA 0.006 4.666 4.660 -0.001 0.000 0.342 87 W C 0.524 176.961 176.519 -0.137 0.000 1.274 87 W CA 0.700 57.947 57.345 -0.163 0.000 1.290 87 W CB 0.584 29.966 29.460 -0.130 0.000 1.176 87 W HN 0.152 nan 8.180 nan 0.000 0.570 88 K N 3.409 123.280 120.400 -0.881 0.000 2.932 88 K HA 0.343 4.662 4.320 -0.001 0.000 0.194 88 K C 0.530 176.593 176.600 -0.896 0.000 1.132 88 K CA 0.312 56.203 56.287 -0.660 0.000 1.071 88 K CB 0.139 32.359 32.500 -0.468 0.000 0.727 88 K HN 1.126 nan 8.250 nan 0.000 0.441 89 G N 0.767 108.653 108.800 -1.523 0.000 2.200 89 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.268 89 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.268 89 G C 0.235 174.731 174.900 -0.673 0.000 0.986 89 G CA 0.455 45.014 45.100 -0.901 0.000 0.677 89 G HN 0.629 nan 8.290 nan 0.000 0.532 90 D N 0.590 120.424 120.400 -0.944 0.000 2.541 90 D HA 0.464 5.104 4.640 -0.001 0.000 0.231 90 D C 1.890 178.209 176.300 0.032 0.000 1.163 90 D CA 0.761 54.549 54.000 -0.355 0.000 1.077 90 D CB 0.105 40.728 40.800 -0.295 0.000 1.110 90 D HN 0.553 nan 8.370 nan 0.000 0.499 91 V N 3.629 123.641 119.914 0.163 0.000 2.427 91 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 91 V C 2.303 178.514 176.094 0.194 0.000 1.051 91 V CA 1.633 64.121 62.300 0.312 0.000 1.048 91 V CB -0.395 31.545 31.823 0.195 0.000 0.666 91 V HN 0.263 nan 8.190 nan 0.000 0.456 92 K N -1.102 119.388 120.400 0.150 0.000 2.057 92 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 92 K C 1.924 178.637 176.600 0.187 0.000 1.050 92 K CA 1.829 58.191 56.287 0.124 0.000 0.935 92 K CB -0.357 32.208 32.500 0.108 0.000 0.715 92 K HN 0.862 nan 8.250 nan 0.000 0.439 93 W N 1.589 122.944 121.300 0.092 0.000 2.363 93 W HA -0.167 4.492 4.660 -0.002 0.000 0.296 93 W C 2.021 178.686 176.519 0.244 0.000 1.212 93 W CA 1.706 59.140 57.345 0.149 0.000 1.260 93 W CB -0.173 29.350 29.460 0.104 0.000 1.131 93 W HN 0.044 nan 8.180 nan 0.000 0.530 94 A N 0.755 123.747 122.820 0.286 0.000 1.930 94 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 94 A C 1.957 179.510 177.584 -0.050 0.000 1.175 94 A CA 1.890 53.980 52.037 0.089 0.000 0.627 94 A CB -0.650 18.713 19.000 0.605 0.000 0.815 94 A HN 0.397 nan 8.150 nan 0.000 0.443 95 K N 0.277 120.644 120.400 -0.055 0.000 2.025 95 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 95 K C 2.529 179.188 176.600 0.098 0.000 1.049 95 K CA 1.659 57.867 56.287 -0.133 0.000 0.933 95 K CB -0.221 32.135 32.500 -0.241 0.000 0.714 95 K HN 0.664 nan 8.250 nan 0.000 0.438 96 S N 0.406 116.128 115.700 0.037 0.000 2.355 96 S HA -0.211 4.259 4.470 -0.001 0.000 0.222 96 S C 1.885 176.467 174.600 -0.029 0.000 1.031 96 S CA 0.791 59.019 58.200 0.046 0.000 0.993 96 S CB -0.911 62.322 63.200 0.055 0.000 0.859 96 S HN 0.552 nan 8.310 nan 0.000 0.453 97 W N 1.040 122.091 121.300 -0.415 0.000 2.338 97 W HA -0.201 4.458 4.660 -0.002 0.000 0.304 97 W C 2.263 178.580 176.519 -0.338 0.000 1.212 97 W CA 1.532 58.595 57.345 -0.470 0.000 1.264 97 W CB -0.526 28.375 29.460 -0.931 0.000 1.142 97 W HN 0.363 nan 8.180 nan 0.000 0.512 98 Y N 0.354 120.628 120.300 -0.045 0.000 2.242 98 Y HA -0.205 4.344 4.550 -0.002 0.000 0.291 98 Y C 2.287 178.044 175.900 -0.238 0.000 1.137 98 Y CA 2.018 60.033 58.100 -0.142 0.000 1.181 98 Y CB -0.952 37.378 38.460 -0.216 0.000 0.989 98 Y HN -0.152 nan 8.280 nan 0.000 0.527 99 V N 0.698 120.495 119.914 -0.195 0.000 2.295 99 V HA -0.343 3.776 4.120 -0.001 0.000 0.246 99 V C 1.902 177.699 176.094 -0.495 0.000 1.049 99 V CA 2.309 64.487 62.300 -0.203 0.000 1.024 99 V CB -0.752 31.103 31.823 0.054 0.000 0.648 99 V HN 0.384 nan 8.190 nan 0.000 0.447 100 N N -0.659 117.757 118.700 -0.473 0.000 2.244 100 N HA -0.148 4.591 4.740 -0.001 0.000 0.183 100 N C 1.740 176.828 175.510 -0.704 0.000 1.016 100 N CA 1.266 53.953 53.050 -0.606 0.000 0.866 100 N CB -0.453 37.886 38.487 -0.246 0.000 0.980 100 N HN 0.696 nan 8.380 nan 0.000 0.430 101 H N 0.322 118.886 119.070 -0.844 0.000 2.353 101 H HA 0.109 4.664 4.556 -0.002 0.000 0.300 101 H C 1.819 176.760 175.328 -0.645 0.000 1.090 101 H CA 1.463 56.997 56.048 -0.856 0.000 1.327 101 H CB -0.089 29.057 29.762 -1.026 0.000 1.383 101 H HN 0.132 nan 8.280 nan 0.000 0.508 102 I N 0.237 120.403 120.570 -0.674 0.000 2.133 102 I HA -0.237 3.932 4.170 -0.001 0.000 0.238 102 I C 2.326 177.862 176.117 -0.968 0.000 1.074 102 I CA 1.411 62.320 61.300 -0.651 0.000 1.342 102 I CB -0.272 37.384 38.000 -0.573 0.000 1.053 102 I HN 0.234 nan 8.210 nan 0.000 0.404 103 K N -0.017 119.673 120.400 -1.183 0.000 2.152 103 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 103 K C 2.009 178.035 176.600 -0.956 0.000 1.048 103 K CA 2.100 57.455 56.287 -1.554 0.000 0.933 103 K CB -0.136 31.329 32.500 -1.724 0.000 0.721 103 K HN 0.560 nan 8.250 nan 0.000 0.447 104 T N -1.964 112.176 114.554 -0.691 0.000 3.071 104 T HA 0.098 4.447 4.350 -0.001 0.000 0.239 104 T C 1.781 176.236 174.700 -0.407 0.000 0.997 104 T CA -0.161 61.708 62.100 -0.385 0.000 1.134 104 T CB 0.079 68.810 68.868 -0.228 0.000 0.928 104 T HN -0.141 nan 8.240 nan 0.000 0.453 105 I N 2.339 122.530 120.570 -0.631 0.000 2.400 105 I HA 0.076 4.246 4.170 -0.001 0.000 0.248 105 I C 2.057 177.808 176.117 -0.610 0.000 1.109 105 I CA 1.012 61.881 61.300 -0.717 0.000 1.425 105 I CB -1.160 36.170 38.000 -1.117 0.000 1.094 105 I HN 0.202 nan 8.210 nan 0.000 0.425 106 D N 1.074 121.116 120.400 -0.597 0.000 2.084 106 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 106 D C 2.275 178.207 176.300 -0.613 0.000 0.990 106 D CA 1.217 54.952 54.000 -0.441 0.000 0.826 106 D CB -0.462 40.300 40.800 -0.063 0.000 0.971 106 D HN 0.277 nan 8.370 nan 0.000 0.453 107 F N 1.000 120.671 119.950 -0.466 0.000 2.346 107 F HA -0.183 4.343 4.527 -0.002 0.000 0.301 107 F C 2.159 177.840 175.800 -0.197 0.000 1.070 107 F CA 0.454 58.279 58.000 -0.293 0.000 1.407 107 F CB 0.050 38.932 39.000 -0.197 0.000 1.072 107 F HN -0.026 nan 8.300 nan 0.000 0.543 108 K N -0.077 120.315 120.400 -0.014 0.000 2.103 108 K HA -0.182 4.137 4.320 -0.001 0.000 0.204 108 K C 1.543 178.328 176.600 0.308 0.000 1.052 108 K CA 1.465 57.836 56.287 0.140 0.000 0.945 108 K CB -0.374 32.229 32.500 0.172 0.000 0.722 108 K HN 0.440 nan 8.250 nan 0.000 0.443 109 Y N 0.973 121.439 120.300 0.276 0.000 2.578 109 Y HA 0.170 4.720 4.550 -0.000 0.000 0.297 109 Y C -0.160 175.886 175.900 0.244 0.000 1.176 109 Y CA -0.542 57.579 58.100 0.035 0.000 1.315 109 Y CB -0.839 37.304 38.460 -0.529 0.000 1.031 109 Y HN -0.295 nan 8.280 nan 0.000 0.524 110 K N 1.679 122.297 120.400 0.363 0.000 2.466 110 K HA 0.127 4.447 4.320 -0.001 0.000 0.278 110 K C 1.261 178.019 176.600 0.262 0.000 1.048 110 K CA 1.019 57.490 56.287 0.307 0.000 1.088 110 K CB -0.120 32.424 32.500 0.073 0.000 0.884 110 K HN 0.688 nan 8.250 nan 0.000 0.478 111 G N 3.078 112.040 108.800 0.270 0.000 2.189 111 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.267 111 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.267 111 G C 0.663 175.718 174.900 0.258 0.000 0.975 111 G CA 0.659 45.885 45.100 0.210 0.000 0.644 111 G HN 0.669 nan 8.290 nan 0.000 0.537 112 K N -0.449 120.153 120.400 0.336 0.000 2.402 112 K HA 0.436 4.755 4.320 -0.001 0.000 0.204 112 K C 1.163 177.887 176.600 0.206 0.000 1.056 112 K CA 0.621 57.084 56.287 0.294 0.000 1.069 112 K CB 0.513 33.271 32.500 0.430 0.000 0.888 112 K HN 0.715 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.649 120.570 0.131 0.000 2.984 113 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 113 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 113 I CB 0.000 37.783 38.000 -0.361 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494