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_E 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.626 174.900 -0.457 0.000 0.946 1 G CA 0.000 44.876 45.100 -0.373 0.000 0.502 2 F N 3.180 123.075 119.950 -0.092 0.000 2.399 2 F HA 0.485 5.006 4.527 -0.010 0.000 0.342 2 F C -1.207 174.573 175.800 -0.033 0.000 1.106 2 F CA -2.160 55.781 58.000 -0.098 0.000 1.196 2 F CB 0.562 39.461 39.000 -0.169 0.000 1.163 2 F HN -0.129 nan 8.300 nan 0.000 0.547 3 P HA 0.148 nan 4.420 nan 0.000 0.271 3 P C -0.625 176.791 177.300 0.193 0.000 1.216 3 P CA -0.161 63.011 63.100 0.119 0.000 0.776 3 P CB 0.921 32.665 31.700 0.074 0.000 0.881 4 I N 3.916 124.608 120.570 0.203 0.000 2.371 4 I HA 0.240 4.402 4.170 -0.012 0.000 0.290 4 I C -1.767 174.506 176.117 0.261 0.000 1.028 4 I CA -2.599 58.874 61.300 0.289 0.000 1.345 4 I CB -0.199 37.981 38.000 0.300 0.000 1.407 4 I HN 0.211 nan 8.210 nan 0.000 0.501 5 P HA 0.172 nan 4.420 nan 0.000 0.271 5 P C -0.557 176.875 177.300 0.220 0.000 1.233 5 P CA -0.037 63.163 63.100 0.167 0.000 0.789 5 P CB 0.701 32.419 31.700 0.030 0.000 0.951 6 D N 0.815 121.307 120.400 0.153 0.000 2.354 6 D HA 0.146 4.779 4.640 -0.012 0.000 0.230 6 D C -2.264 174.108 176.300 0.120 0.000 1.361 6 D CA -1.089 53.013 54.000 0.170 0.000 0.992 6 D CB 0.950 41.836 40.800 0.143 0.000 1.409 6 D HN 0.247 nan 8.370 nan 0.000 0.573 7 P HA 0.057 nan 4.420 nan 0.000 0.270 7 P C -0.368 177.084 177.300 0.252 0.000 1.223 7 P CA -0.263 62.982 63.100 0.242 0.000 0.785 7 P CB 0.561 32.385 31.700 0.206 0.000 0.923 8 Y N 1.547 122.027 120.300 0.300 0.000 2.576 8 Y HA 0.279 4.820 4.550 -0.014 0.000 0.348 8 Y C -0.432 175.575 175.900 0.180 0.000 1.212 8 Y CA 0.135 58.426 58.100 0.318 0.000 1.683 8 Y CB -0.258 38.452 38.460 0.417 0.000 1.484 8 Y HN 0.026 nan 8.280 nan 0.000 0.477 9 V N 5.140 124.935 119.914 -0.199 0.000 2.962 9 V HA 0.171 4.283 4.120 -0.012 0.000 0.313 9 V C -0.764 174.744 176.094 -0.977 0.000 1.099 9 V CA -1.505 60.536 62.300 -0.433 0.000 0.971 9 V CB 1.714 33.357 31.823 -0.299 0.000 1.028 9 V HN 0.684 nan 8.190 nan 0.000 0.430 10 W N 3.579 124.064 121.300 -1.357 0.000 2.190 10 W HA 0.485 5.151 4.660 0.009 0.000 0.330 10 W C -0.152 175.992 176.519 -0.625 0.000 1.299 10 W CA 0.438 56.890 57.345 -1.489 0.000 1.215 10 W CB 0.709 29.642 29.460 -0.879 0.000 1.147 10 W HN 0.837 nan 8.180 nan 0.000 0.563 11 D N 3.617 123.438 120.400 -0.965 0.000 2.581 11 D HA 0.414 5.047 4.640 -0.012 0.000 0.232 11 D C -2.325 173.207 176.300 -1.281 0.000 1.143 11 D CA -1.902 51.686 54.000 -0.688 0.000 0.881 11 D CB 1.950 42.556 40.800 -0.322 0.000 1.500 11 D HN 0.061 nan 8.370 nan 0.000 0.458 12 P HA -0.264 nan 4.420 nan 0.000 0.218 12 P C 1.295 178.298 177.300 -0.495 0.000 1.150 12 P CA 1.964 64.737 63.100 -0.545 0.000 0.841 12 P CB 0.004 31.603 31.700 -0.169 0.000 0.784 13 S N -2.209 113.226 115.700 -0.442 0.000 2.500 13 S HA -0.115 4.348 4.470 -0.012 0.000 0.239 13 S C 1.387 175.740 174.600 -0.411 0.000 0.989 13 S CA 0.821 58.795 58.200 -0.376 0.000 0.951 13 S CB -1.461 61.498 63.200 -0.402 0.000 0.759 13 S HN 0.066 nan 8.310 nan 0.000 0.523 14 F N 1.732 121.362 119.950 -0.534 0.000 2.765 14 F HA 0.390 4.911 4.527 -0.009 0.000 0.302 14 F C 1.229 177.153 175.800 0.207 0.000 1.111 14 F CA -0.614 57.248 58.000 -0.230 0.000 1.359 14 F CB -0.060 38.606 39.000 -0.555 0.000 1.097 14 F HN -0.085 nan 8.300 nan 0.000 0.577 15 R N 0.344 120.885 120.500 0.068 0.000 2.538 15 R HA 0.029 4.361 4.340 -0.012 0.000 0.282 15 R C 1.436 177.482 176.300 -0.423 0.000 1.009 15 R CA 0.864 56.875 56.100 -0.149 0.000 1.063 15 R CB 0.277 30.098 30.300 -0.798 0.000 0.945 15 R HN 0.194 nan 8.270 nan 0.000 0.414 16 T N -0.708 113.752 114.554 -0.155 0.000 3.022 16 T HA 0.096 4.439 4.350 -0.012 0.000 0.250 16 T C 0.481 175.058 174.700 -0.205 0.000 1.060 16 T CA -0.270 61.793 62.100 -0.062 0.000 1.013 16 T CB 0.094 69.214 68.868 0.420 0.000 0.982 16 T HN 0.618 nan 8.240 nan 0.000 0.508 17 F N -0.376 119.509 119.950 -0.109 0.000 2.884 17 F HA -0.152 4.369 4.527 -0.011 0.000 0.294 17 F C -0.694 174.963 175.800 -0.238 0.000 0.723 17 F CA -0.163 57.722 58.000 -0.192 0.000 1.294 17 F CB -2.691 36.145 39.000 -0.275 0.000 1.551 17 F HN 0.308 nan 8.300 nan 0.000 0.363 18 Y N -0.113 120.283 120.300 0.161 0.000 2.402 18 Y HA 0.501 5.042 4.550 -0.015 0.000 0.332 18 Y C 1.371 177.301 175.900 0.049 0.000 0.960 18 Y CA -0.692 57.475 58.100 0.112 0.000 1.228 18 Y CB 1.397 39.929 38.460 0.121 0.000 1.120 18 Y HN -0.062 nan 8.280 nan 0.000 0.491 19 S N 2.886 118.687 115.700 0.168 0.000 2.369 19 S HA -0.186 4.277 4.470 -0.012 0.000 0.225 19 S C 2.032 176.641 174.600 0.014 0.000 1.043 19 S CA 1.566 59.804 58.200 0.064 0.000 1.074 19 S CB -0.097 63.134 63.200 0.052 0.000 0.962 19 S HN 0.612 nan 8.310 nan 0.000 0.433 20 I N 1.527 122.118 120.570 0.034 0.000 2.163 20 I HA -0.150 4.013 4.170 -0.012 0.000 0.243 20 I C 2.206 178.319 176.117 -0.008 0.000 1.085 20 I CA 1.273 62.574 61.300 0.003 0.000 1.347 20 I CB -1.350 36.657 38.000 0.011 0.000 1.044 20 I HN 0.293 nan 8.210 nan 0.000 0.408 21 I N 0.736 121.324 120.570 0.030 0.000 2.208 21 I HA -0.313 3.850 4.170 -0.012 0.000 0.245 21 I C 2.133 178.103 176.117 -0.246 0.000 1.097 21 I CA 1.458 62.756 61.300 -0.003 0.000 1.363 21 I CB -0.424 37.651 38.000 0.125 0.000 1.051 21 I HN 0.242 nan 8.210 nan 0.000 0.413 22 D N 0.648 120.966 120.400 -0.137 0.000 2.178 22 D HA -0.158 4.475 4.640 -0.012 0.000 0.202 22 D C 1.637 177.681 176.300 -0.425 0.000 0.974 22 D CA 1.134 55.004 54.000 -0.217 0.000 0.841 22 D CB -0.293 40.444 40.800 -0.105 0.000 0.953 22 D HN 0.315 nan 8.370 nan 0.000 0.478 23 D N 0.778 121.011 120.400 -0.280 0.000 2.219 23 D HA -0.081 4.552 4.640 -0.012 0.000 0.205 23 D C 1.842 178.030 176.300 -0.185 0.000 0.970 23 D CA 0.612 54.460 54.000 -0.253 0.000 0.851 23 D CB 0.005 40.720 40.800 -0.142 0.000 0.943 23 D HN 0.402 nan 8.370 nan 0.000 0.488 24 E N -0.583 119.533 120.200 -0.140 0.000 2.122 24 E HA -0.056 4.287 4.350 -0.012 0.000 0.190 24 E C 1.795 178.335 176.600 -0.100 0.000 0.977 24 E CA 0.305 56.659 56.400 -0.076 0.000 0.820 24 E CB -0.063 29.700 29.700 0.104 0.000 0.770 24 E HN 0.533 nan 8.360 nan 0.000 0.462 25 H N 1.008 119.985 119.070 -0.155 0.000 2.387 25 H HA -0.048 4.502 4.556 -0.010 0.000 0.299 25 H C 1.982 177.380 175.328 0.116 0.000 1.090 25 H CA 0.882 56.960 56.048 0.050 0.000 1.332 25 H CB 0.199 30.102 29.762 0.234 0.000 1.386 25 H HN -0.020 nan 8.280 nan 0.000 0.516 26 K N 0.048 120.356 120.400 -0.152 0.000 2.063 26 K HA -0.140 4.173 4.320 -0.012 0.000 0.208 26 K C 2.489 179.098 176.600 0.015 0.000 1.048 26 K CA 1.863 58.030 56.287 -0.200 0.000 0.928 26 K CB -0.129 32.092 32.500 -0.466 0.000 0.713 26 K HN 0.421 nan 8.250 nan 0.000 0.442 27 T N -0.219 114.330 114.554 -0.008 0.000 2.857 27 T HA -0.036 4.307 4.350 -0.012 0.000 0.266 27 T C 1.977 176.703 174.700 0.043 0.000 1.048 27 T CA 0.564 62.673 62.100 0.015 0.000 1.139 27 T CB -0.327 68.532 68.868 -0.014 0.000 0.874 27 T HN 0.063 nan 8.240 nan 0.000 0.455 28 L N -0.775 120.455 121.223 0.012 0.000 2.046 28 L HA 0.024 4.356 4.340 -0.012 0.000 0.208 28 L C 2.601 179.401 176.870 -0.117 0.000 1.077 28 L CA 1.554 56.310 54.840 -0.140 0.000 0.747 28 L CB -0.567 41.287 42.059 -0.342 0.000 0.896 28 L HN 0.202 nan 8.230 nan 0.000 0.432 29 F N 0.407 120.316 119.950 -0.068 0.000 2.126 29 F HA -0.295 4.222 4.527 -0.017 0.000 0.299 29 F C 2.414 178.334 175.800 0.200 0.000 1.096 29 F CA 2.169 60.208 58.000 0.065 0.000 1.255 29 F CB -0.410 38.559 39.000 -0.052 0.000 0.997 29 F HN 0.237 nan 8.300 nan 0.000 0.479 30 N N -0.107 118.784 118.700 0.318 0.000 2.166 30 N HA -0.123 4.610 4.740 -0.012 0.000 0.186 30 N C 2.093 177.857 175.510 0.423 0.000 1.019 30 N CA 1.326 54.559 53.050 0.305 0.000 0.856 30 N CB -0.506 38.099 38.487 0.197 0.000 0.993 30 N HN 0.210 nan 8.380 nan 0.000 0.426 31 G N 0.454 109.391 108.800 0.229 0.000 2.422 31 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.218 31 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.218 31 G C 1.449 176.425 174.900 0.126 0.000 1.146 31 G CA 0.981 46.166 45.100 0.140 0.000 0.769 31 G HN 0.498 nan 8.290 nan 0.000 0.547 32 I N -1.605 119.041 120.570 0.126 0.000 3.030 32 I HA 0.270 4.433 4.170 -0.012 0.000 0.270 32 I C 2.184 178.352 176.117 0.085 0.000 1.211 32 I CA 0.214 61.538 61.300 0.039 0.000 1.479 32 I CB -0.124 37.847 38.000 -0.048 0.000 1.105 32 I HN 0.088 nan 8.210 nan 0.000 0.447 33 F N 1.758 121.767 119.950 0.099 0.000 2.069 33 F HA -0.254 4.266 4.527 -0.011 0.000 0.298 33 F C 2.235 177.994 175.800 -0.068 0.000 1.113 33 F CA 2.368 60.399 58.000 0.050 0.000 1.214 33 F CB -0.699 38.342 39.000 0.068 0.000 0.978 33 F HN 0.200 nan 8.300 nan 0.000 0.474 34 H N -0.427 118.660 119.070 0.028 0.000 2.389 34 H HA -0.090 4.459 4.556 -0.012 0.000 0.299 34 H C 2.318 177.581 175.328 -0.108 0.000 1.081 34 H CA 1.465 57.444 56.048 -0.116 0.000 1.345 34 H CB -0.404 29.385 29.762 0.046 0.000 1.393 34 H HN 0.254 nan 8.280 nan 0.000 0.520 35 L N 0.597 121.856 121.223 0.060 0.000 2.191 35 L HA -0.120 4.213 4.340 -0.012 0.000 0.212 35 L C 2.084 178.963 176.870 0.016 0.000 1.103 35 L CA 1.571 56.420 54.840 0.014 0.000 0.769 35 L CB -0.879 41.150 42.059 -0.050 0.000 0.908 35 L HN 0.353 nan 8.230 nan 0.000 0.438 36 A N 0.320 123.113 122.820 -0.046 0.000 1.854 36 A HA -0.139 4.173 4.320 -0.012 0.000 0.214 36 A C 2.156 179.691 177.584 -0.082 0.000 1.192 36 A CA 1.316 53.321 52.037 -0.053 0.000 0.611 36 A CB -0.476 18.457 19.000 -0.110 0.000 0.832 36 A HN 0.421 nan 8.150 nan 0.000 0.442 37 I N -0.401 120.062 120.570 -0.179 0.000 2.099 37 I HA -0.169 3.994 4.170 -0.012 0.000 0.239 37 I C 0.615 176.693 176.117 -0.066 0.000 1.066 37 I CA 1.665 62.867 61.300 -0.163 0.000 1.324 37 I CB -0.248 37.588 38.000 -0.273 0.000 1.037 37 I HN 0.316 nan 8.210 nan 0.000 0.401 38 D N 0.109 120.490 120.400 -0.032 0.000 2.421 38 D HA 0.093 4.725 4.640 -0.012 0.000 0.254 38 D C -0.318 175.999 176.300 0.028 0.000 1.238 38 D CA -0.416 53.586 54.000 0.004 0.000 0.919 38 D CB 0.631 41.436 40.800 0.008 0.000 1.152 38 D HN -0.065 nan 8.370 nan 0.000 0.552 39 D N 2.789 123.221 120.400 0.053 0.000 2.488 39 D HA -0.051 4.582 4.640 -0.012 0.000 0.260 39 D C 0.163 176.516 176.300 0.089 0.000 1.273 39 D CA 0.059 54.124 54.000 0.109 0.000 0.912 39 D CB -0.448 40.442 40.800 0.149 0.000 0.982 39 D HN 0.643 nan 8.370 nan 0.000 0.492 40 N N -1.676 117.050 118.700 0.042 0.000 2.399 40 N HA 0.134 4.867 4.740 -0.012 0.000 0.250 40 N C 1.233 176.749 175.510 0.010 0.000 1.272 40 N CA -0.229 52.836 53.050 0.025 0.000 0.928 40 N CB 1.061 39.553 38.487 0.009 0.000 1.158 40 N HN -0.136 nan 8.380 nan 0.000 0.463 41 A N 0.844 123.667 122.820 0.005 0.000 1.978 41 A HA -0.224 4.088 4.320 -0.012 0.000 0.220 41 A C 1.459 179.021 177.584 -0.037 0.000 1.170 41 A CA 1.812 53.842 52.037 -0.012 0.000 0.636 41 A CB -0.613 18.383 19.000 -0.008 0.000 0.810 41 A HN 0.835 nan 8.150 nan 0.000 0.448 42 D N -0.127 120.253 120.400 -0.034 0.000 2.103 42 D HA -0.092 4.541 4.640 -0.012 0.000 0.199 42 D C 1.780 178.042 176.300 -0.063 0.000 0.978 42 D CA 1.106 55.078 54.000 -0.046 0.000 0.829 42 D CB -0.291 40.486 40.800 -0.037 0.000 0.981 42 D HN 0.330 nan 8.370 nan 0.000 0.464 43 N N 0.394 119.060 118.700 -0.057 0.000 2.166 43 N HA -0.121 4.611 4.740 -0.012 0.000 0.186 43 N C 1.781 177.223 175.510 -0.113 0.000 1.019 43 N CA 0.334 53.345 53.050 -0.065 0.000 0.856 43 N CB -0.360 38.113 38.487 -0.023 0.000 0.993 43 N HN 0.144 nan 8.380 nan 0.000 0.426 44 L N 0.891 122.029 121.223 -0.141 0.000 2.131 44 L HA 0.003 4.336 4.340 -0.012 0.000 0.210 44 L C 1.985 178.727 176.870 -0.213 0.000 1.092 44 L CA 1.650 56.342 54.840 -0.247 0.000 0.759 44 L CB -0.955 40.958 42.059 -0.243 0.000 0.903 44 L HN 0.136 nan 8.230 nan 0.000 0.435 45 G N -1.522 107.194 108.800 -0.139 0.000 2.408 45 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.215 45 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.215 45 G C 1.463 176.297 174.900 -0.110 0.000 1.156 45 G CA 0.672 45.703 45.100 -0.116 0.000 0.793 45 G HN 0.435 nan 8.290 nan 0.000 0.535 46 E N 0.212 120.351 120.200 -0.102 0.000 2.077 46 E HA -0.098 4.245 4.350 -0.012 0.000 0.193 46 E C 2.285 178.825 176.600 -0.100 0.000 0.989 46 E CA 0.834 57.181 56.400 -0.089 0.000 0.800 46 E CB -0.350 29.299 29.700 -0.085 0.000 0.746 46 E HN 0.333 nan 8.360 nan 0.000 0.452 47 L N 0.272 121.418 121.223 -0.128 0.000 2.027 47 L HA -0.027 4.306 4.340 -0.012 0.000 0.206 47 L C 2.376 179.132 176.870 -0.189 0.000 1.074 47 L CA 1.701 56.449 54.840 -0.155 0.000 0.745 47 L CB -0.437 41.498 42.059 -0.206 0.000 0.898 47 L HN 0.017 nan 8.230 nan 0.000 0.433 48 R N 0.010 120.383 120.500 -0.212 0.000 2.120 48 R HA -0.163 4.170 4.340 -0.012 0.000 0.234 48 R C 2.463 178.674 176.300 -0.148 0.000 1.123 48 R CA 1.798 57.774 56.100 -0.207 0.000 0.975 48 R CB -0.540 29.641 30.300 -0.199 0.000 0.866 48 R HN 0.491 nan 8.270 nan 0.000 0.446 49 R N -1.064 119.367 120.500 -0.116 0.000 2.057 49 R HA -0.081 4.251 4.340 -0.012 0.000 0.229 49 R C 2.256 178.508 176.300 -0.079 0.000 1.136 49 R CA 1.647 57.699 56.100 -0.080 0.000 0.952 49 R CB -0.956 29.307 30.300 -0.062 0.000 0.848 49 R HN 0.342 nan 8.270 nan 0.000 0.430 50 C N 0.660 119.909 119.300 -0.086 0.000 2.413 50 C HA -0.087 4.365 4.460 -0.012 0.000 0.276 50 C C 2.632 177.554 174.990 -0.114 0.000 1.248 50 C CA 1.679 60.654 59.018 -0.071 0.000 1.742 50 C CB -0.887 26.812 27.740 -0.069 0.000 2.017 50 C HN 0.622 nan 8.230 nan 0.000 0.481 51 T N -0.407 114.013 114.554 -0.224 0.000 2.788 51 T HA -0.045 4.298 4.350 -0.012 0.000 0.268 51 T C 1.788 176.195 174.700 -0.488 0.000 1.044 51 T CA 1.679 63.490 62.100 -0.482 0.000 1.139 51 T CB -0.548 68.059 68.868 -0.435 0.000 0.867 51 T HN 0.722 nan 8.240 nan 0.000 0.454 52 G N 1.209 109.883 108.800 -0.211 0.000 2.402 52 G HA2 -0.171 3.782 3.960 -0.012 0.000 0.216 52 G HA3 -0.171 3.782 3.960 -0.012 0.000 0.216 52 G C 1.474 176.383 174.900 0.014 0.000 1.162 52 G CA 0.940 46.000 45.100 -0.066 0.000 0.777 52 G HN 0.450 nan 8.290 nan 0.000 0.539 53 K N -0.185 120.219 120.400 0.007 0.000 1.978 53 K HA -0.222 4.090 4.320 -0.012 0.000 0.214 53 K C 2.256 178.916 176.600 0.100 0.000 1.049 53 K CA 1.773 58.089 56.287 0.049 0.000 0.939 53 K CB -0.467 32.056 32.500 0.038 0.000 0.721 53 K HN 0.375 nan 8.250 nan 0.000 0.441 54 H N -0.254 118.844 119.070 0.046 0.000 2.289 54 H HA -0.196 4.351 4.556 -0.016 0.000 0.294 54 H C 1.796 177.311 175.328 0.312 0.000 1.095 54 H CA 2.584 58.722 56.048 0.151 0.000 1.256 54 H CB -0.384 29.483 29.762 0.174 0.000 1.359 54 H HN 0.234 nan 8.280 nan 0.000 0.487 55 F N -0.330 119.555 119.950 -0.108 0.000 2.154 55 F HA -0.151 4.370 4.527 -0.011 0.000 0.301 55 F C 2.492 178.289 175.800 -0.004 0.000 1.087 55 F CA 1.050 58.921 58.000 -0.214 0.000 1.274 55 F CB -1.166 37.706 39.000 -0.213 0.000 1.009 55 F HN 0.284 nan 8.300 nan 0.000 0.485 56 L N 0.278 121.622 121.223 0.203 0.000 2.044 56 L HA -0.114 4.219 4.340 -0.012 0.000 0.205 56 L C 1.978 178.890 176.870 0.069 0.000 1.075 56 L CA 1.698 56.623 54.840 0.142 0.000 0.747 56 L CB -1.059 41.065 42.059 0.108 0.000 0.903 56 L HN 0.060 nan 8.230 nan 0.000 0.435 57 N N -0.738 117.977 118.700 0.025 0.000 2.036 57 N HA -0.269 4.464 4.740 -0.012 0.000 0.195 57 N C 1.745 177.213 175.510 -0.071 0.000 1.037 57 N CA 1.579 54.618 53.050 -0.018 0.000 0.855 57 N CB -0.127 38.357 38.487 -0.004 0.000 1.033 57 N HN 0.472 nan 8.380 nan 0.000 0.423 58 E N 1.215 121.335 120.200 -0.133 0.000 2.051 58 E HA -0.218 4.124 4.350 -0.012 0.000 0.192 58 E C 1.903 178.434 176.600 -0.116 0.000 0.991 58 E CA 1.117 57.409 56.400 -0.180 0.000 0.799 58 E CB 0.104 29.683 29.700 -0.201 0.000 0.748 58 E HN 0.365 nan 8.360 nan 0.000 0.449 59 Q N -0.244 119.576 119.800 0.032 0.000 2.234 59 Q HA -0.142 4.190 4.340 -0.012 0.000 0.206 59 Q C 2.194 178.265 176.000 0.118 0.000 0.980 59 Q CA 1.269 57.188 55.803 0.193 0.000 0.869 59 Q CB 0.158 29.080 28.738 0.307 0.000 0.912 59 Q HN 0.203 nan 8.270 nan 0.000 0.436 60 V N 0.469 120.391 119.914 0.015 0.000 2.453 60 V HA -0.204 3.909 4.120 -0.012 0.000 0.247 60 V C 2.038 178.073 176.094 -0.098 0.000 1.048 60 V CA 1.009 63.282 62.300 -0.044 0.000 1.049 60 V CB -0.316 31.487 31.823 -0.033 0.000 0.672 60 V HN 0.380 nan 8.190 nan 0.000 0.457 61 L N -0.715 120.427 121.223 -0.136 0.000 2.056 61 L HA -0.114 4.218 4.340 -0.012 0.000 0.207 61 L C 2.312 179.056 176.870 -0.211 0.000 1.078 61 L CA 2.123 56.840 54.840 -0.206 0.000 0.749 61 L CB -0.869 41.001 42.059 -0.314 0.000 0.901 61 L HN 0.323 nan 8.230 nan 0.000 0.433 62 M N -1.432 118.055 119.600 -0.189 0.000 2.229 62 M HA -0.225 4.247 4.480 -0.012 0.000 0.264 62 M C 2.115 178.382 176.300 -0.054 0.000 1.063 62 M CA 1.442 56.696 55.300 -0.076 0.000 1.114 62 M CB -0.230 32.450 32.600 0.134 0.000 1.387 62 M HN 0.309 nan 8.290 nan 0.000 0.420 63 Q N -0.279 119.405 119.800 -0.194 0.000 2.172 63 Q HA -0.083 4.250 4.340 -0.012 0.000 0.200 63 Q C 2.238 178.140 176.000 -0.164 0.000 0.964 63 Q CA 1.320 56.937 55.803 -0.310 0.000 0.855 63 Q CB -0.134 28.384 28.738 -0.365 0.000 0.918 63 Q HN 0.570 nan 8.270 nan 0.000 0.444 64 A N 0.547 123.294 122.820 -0.121 0.000 1.883 64 A HA -0.129 4.184 4.320 -0.012 0.000 0.217 64 A C 2.017 179.566 177.584 -0.059 0.000 1.186 64 A CA 1.655 53.640 52.037 -0.087 0.000 0.624 64 A CB -0.204 18.742 19.000 -0.090 0.000 0.822 64 A HN 0.201 nan 8.150 nan 0.000 0.444 65 S N -0.613 115.062 115.700 -0.041 0.000 2.582 65 S HA 0.227 4.689 4.470 -0.012 0.000 0.234 65 S C -0.143 174.473 174.600 0.026 0.000 0.961 65 S CA 0.023 58.224 58.200 0.001 0.000 0.953 65 S CB -0.023 63.194 63.200 0.027 0.000 0.800 65 S HN 0.573 nan 8.310 nan 0.000 0.471 66 Q N 0.416 120.210 119.800 -0.010 0.000 2.435 66 Q HA -0.250 4.082 4.340 -0.012 0.000 0.312 66 Q C -0.407 175.628 176.000 0.057 0.000 1.333 66 Q CA 0.240 56.030 55.803 -0.022 0.000 0.883 66 Q CB -1.984 26.731 28.738 -0.039 0.000 1.170 66 Q HN 0.761 nan 8.270 nan 0.000 0.443 67 Y N 0.806 121.101 120.300 -0.009 0.000 3.032 67 Y HA -0.290 4.255 4.550 -0.010 0.000 0.344 67 Y C 1.665 177.591 175.900 0.044 0.000 1.273 67 Y CA 1.346 59.493 58.100 0.079 0.000 1.588 67 Y CB 0.493 39.061 38.460 0.179 0.000 1.209 67 Y HN 0.422 nan 8.280 nan 0.000 0.597 68 Q N 4.203 123.696 119.800 -0.512 0.000 2.124 68 Q HA -0.175 4.158 4.340 -0.012 0.000 0.202 68 Q C 0.284 175.721 176.000 -0.938 0.000 0.977 68 Q CA 1.524 56.884 55.803 -0.738 0.000 0.850 68 Q CB -0.098 28.075 28.738 -0.942 0.000 0.901 68 Q HN 0.780 nan 8.270 nan 0.000 0.429 69 F N -0.379 118.994 119.950 -0.962 0.000 2.819 69 F HA 0.155 4.674 4.527 -0.013 0.000 0.294 69 F C 0.911 176.681 175.800 -0.050 0.000 1.166 69 F CA -0.621 57.090 58.000 -0.482 0.000 1.374 69 F CB -0.227 38.559 39.000 -0.357 0.000 0.956 69 F HN 0.130 nan 8.300 nan 0.000 0.509 70 Y N 1.047 121.376 120.300 0.050 0.000 2.133 70 Y HA -0.237 4.305 4.550 -0.014 0.000 0.287 70 Y C 2.008 178.006 175.900 0.164 0.000 1.134 70 Y CA 1.770 60.022 58.100 0.252 0.000 1.133 70 Y CB -0.105 38.439 38.460 0.141 0.000 0.987 70 Y HN 0.012 nan 8.280 nan 0.000 0.502 71 D N 0.216 120.664 120.400 0.080 0.000 2.127 71 D HA -0.278 4.355 4.640 -0.012 0.000 0.190 71 D C 1.997 178.274 176.300 -0.039 0.000 1.000 71 D CA 2.231 56.227 54.000 -0.006 0.000 0.839 71 D CB -0.569 40.278 40.800 0.078 0.000 0.955 71 D HN 0.738 nan 8.370 nan 0.000 0.446 72 E N -0.432 119.803 120.200 0.059 0.000 2.130 72 E HA -0.250 4.092 4.350 -0.012 0.000 0.196 72 E C 1.995 178.646 176.600 0.085 0.000 0.998 72 E CA 1.712 58.164 56.400 0.087 0.000 0.806 72 E CB -0.734 29.048 29.700 0.136 0.000 0.738 72 E HN 0.572 nan 8.360 nan 0.000 0.459 73 H N 0.310 119.349 119.070 -0.051 0.000 2.428 73 H HA 0.060 4.609 4.556 -0.012 0.000 0.296 73 H C 2.061 177.157 175.328 -0.387 0.000 1.062 73 H CA 1.184 57.147 56.048 -0.142 0.000 1.350 73 H CB 0.244 29.968 29.762 -0.063 0.000 1.403 73 H HN 0.111 nan 8.280 nan 0.000 0.533 74 K N 0.805 121.027 120.400 -0.296 0.000 2.097 74 K HA -0.147 4.166 4.320 -0.012 0.000 0.205 74 K C 2.537 179.114 176.600 -0.039 0.000 1.050 74 K CA 1.405 57.506 56.287 -0.310 0.000 0.938 74 K CB -0.045 32.197 32.500 -0.430 0.000 0.718 74 K HN 0.249 nan 8.250 nan 0.000 0.442 75 K N 1.476 121.883 120.400 0.012 0.000 2.057 75 K HA -0.131 4.182 4.320 -0.012 0.000 0.207 75 K C 1.854 178.565 176.600 0.186 0.000 1.049 75 K CA 1.619 57.964 56.287 0.095 0.000 0.931 75 K CB -0.626 31.928 32.500 0.091 0.000 0.714 75 K HN 0.224 nan 8.250 nan 0.000 0.440 76 E N 0.213 120.543 120.200 0.217 0.000 2.085 76 E HA -0.168 4.175 4.350 -0.012 0.000 0.194 76 E C 1.934 178.810 176.600 0.460 0.000 0.994 76 E CA 1.363 57.998 56.400 0.392 0.000 0.801 76 E CB -0.415 29.500 29.700 0.357 0.000 0.743 76 E HN 0.841 nan 8.360 nan 0.000 0.453 77 H N 0.381 119.511 119.070 0.099 0.000 2.387 77 H HA -0.060 4.490 4.556 -0.011 0.000 0.299 77 H C 1.961 177.396 175.328 0.178 0.000 1.090 77 H CA 0.931 56.870 56.048 -0.182 0.000 1.332 77 H CB 0.281 29.816 29.762 -0.379 0.000 1.386 77 H HN 0.275 nan 8.280 nan 0.000 0.516 78 E N -0.173 120.205 120.200 0.296 0.000 2.150 78 E HA -0.134 4.209 4.350 -0.012 0.000 0.193 78 E C 2.486 179.233 176.600 0.244 0.000 0.985 78 E CA 1.054 57.599 56.400 0.242 0.000 0.814 78 E CB -0.134 29.658 29.700 0.154 0.000 0.752 78 E HN 0.595 nan 8.360 nan 0.000 0.466 79 T N 1.224 115.933 114.554 0.258 0.000 2.622 79 T HA -0.202 4.141 4.350 -0.012 0.000 0.266 79 T C 1.693 176.479 174.700 0.144 0.000 1.047 79 T CA 1.322 63.565 62.100 0.238 0.000 1.159 79 T CB -0.543 nan 68.868 nan 0.000 0.863 79 T HN 0.003 nan 8.240 nan 0.000 0.422 80 F N 1.368 121.154 119.950 -0.274 0.000 2.134 80 F HA -0.012 4.506 4.527 -0.015 0.000 0.299 80 F C 2.231 178.016 175.800 -0.024 0.000 1.097 80 F CA 0.651 58.444 58.000 -0.345 0.000 1.264 80 F CB -0.139 38.517 39.000 -0.573 0.000 1.001 80 F HN 0.155 nan 8.300 nan 0.000 0.479 81 I N -0.583 120.113 120.570 0.210 0.000 2.252 81 I HA -0.301 3.862 4.170 -0.012 0.000 0.245 81 I C 2.424 178.578 176.117 0.061 0.000 1.102 81 I CA 1.688 63.046 61.300 0.096 0.000 1.385 81 I CB -1.414 36.716 38.000 0.217 0.000 1.064 81 I HN 0.220 nan 8.210 nan 0.000 0.414 82 H N 1.702 120.778 119.070 0.009 0.000 2.321 82 H HA -0.081 4.467 4.556 -0.013 0.000 0.300 82 H C 2.172 177.464 175.328 -0.059 0.000 1.087 82 H CA 1.931 57.973 56.048 -0.011 0.000 1.319 82 H CB -0.085 29.686 29.762 0.016 0.000 1.379 82 H HN 0.248 nan 8.280 nan 0.000 0.501 83 A N 0.284 123.014 122.820 -0.150 0.000 1.908 83 A HA -0.128 4.185 4.320 -0.012 0.000 0.218 83 A C 2.305 179.812 177.584 -0.127 0.000 1.181 83 A CA 1.701 53.584 52.037 -0.255 0.000 0.627 83 A CB -0.817 18.015 19.000 -0.280 0.000 0.818 83 A HN 0.401 nan 8.150 nan 0.000 0.445 84 L N -0.206 120.858 121.223 -0.265 0.000 2.376 84 L HA -0.065 4.268 4.340 -0.012 0.000 0.219 84 L C 1.226 177.998 176.870 -0.163 0.000 1.133 84 L CA 1.596 56.230 54.840 -0.344 0.000 0.816 84 L CB -0.567 41.178 42.059 -0.522 0.000 0.933 84 L HN 0.293 nan 8.230 nan 0.000 0.449 85 D N -0.969 119.374 120.400 -0.095 0.000 2.305 85 D HA 0.037 4.670 4.640 -0.012 0.000 0.206 85 D C 0.571 176.849 176.300 -0.036 0.000 0.974 85 D CA 0.641 54.619 54.000 -0.037 0.000 0.871 85 D CB 0.087 40.909 40.800 0.038 0.000 0.947 85 D HN 0.386 nan 8.370 nan 0.000 0.516 86 N N 0.319 118.964 118.700 -0.092 0.000 2.735 86 N HA 0.023 4.756 4.740 -0.012 0.000 0.312 86 N C -0.688 174.794 175.510 -0.047 0.000 1.843 86 N CA -0.308 52.672 53.050 -0.117 0.000 0.945 86 N CB 0.836 39.150 38.487 -0.289 0.000 1.299 86 N HN 0.157 nan 8.380 nan 0.000 0.489 87 W N 1.763 122.935 121.300 -0.212 0.000 2.469 87 W HA 0.021 4.677 4.660 -0.006 0.000 0.321 87 W C 0.613 177.030 176.519 -0.169 0.000 1.415 87 W CA 0.146 57.370 57.345 -0.202 0.000 1.308 87 W CB 0.522 29.882 29.460 -0.166 0.000 1.368 87 W HN 0.286 nan 8.180 nan 0.000 0.546 88 K N 3.748 123.662 120.400 -0.811 0.000 2.373 88 K HA 0.292 4.605 4.320 -0.012 0.000 0.202 88 K C 1.060 177.083 176.600 -0.962 0.000 1.025 88 K CA 0.504 56.370 56.287 -0.701 0.000 1.115 88 K CB 0.114 32.306 32.500 -0.514 0.000 0.858 88 K HN 1.018 nan 8.250 nan 0.000 0.525 89 G N 0.817 108.466 108.800 -1.918 0.000 2.157 89 G HA2 -0.218 3.734 3.960 -0.012 0.000 0.248 89 G HA3 -0.218 3.734 3.960 -0.012 0.000 0.248 89 G C 0.070 174.505 174.900 -0.775 0.000 0.979 89 G CA 0.124 44.492 45.100 -1.219 0.000 0.650 89 G HN 0.507 nan 8.290 nan 0.000 0.529 90 D N 0.980 120.764 120.400 -1.027 0.000 2.600 90 D HA 0.516 5.149 4.640 -0.012 0.000 0.226 90 D C 2.036 178.435 176.300 0.164 0.000 1.119 90 D CA 0.876 54.677 54.000 -0.332 0.000 1.051 90 D CB 0.099 40.715 40.800 -0.307 0.000 1.106 90 D HN 0.738 nan 8.370 nan 0.000 0.491 91 V N 3.006 123.074 119.914 0.257 0.000 2.469 91 V HA -0.254 3.859 4.120 -0.012 0.000 0.251 91 V C 2.332 178.575 176.094 0.248 0.000 1.064 91 V CA 1.708 64.226 62.300 0.363 0.000 1.066 91 V CB -0.435 31.518 31.823 0.217 0.000 0.667 91 V HN 0.267 nan 8.190 nan 0.000 0.461 92 K N -1.508 119.014 120.400 0.203 0.000 2.097 92 K HA -0.168 4.144 4.320 -0.012 0.000 0.205 92 K C 1.907 178.664 176.600 0.263 0.000 1.050 92 K CA 1.599 57.992 56.287 0.176 0.000 0.938 92 K CB -0.265 32.319 32.500 0.139 0.000 0.718 92 K HN 0.862 nan 8.250 nan 0.000 0.442 93 W N 1.179 122.572 121.300 0.155 0.000 2.355 93 W HA -0.201 4.451 4.660 -0.013 0.000 0.309 93 W C 1.874 178.604 176.519 0.351 0.000 1.206 93 W CA 1.999 59.477 57.345 0.222 0.000 1.284 93 W CB -0.315 29.253 29.460 0.179 0.000 1.145 93 W HN 0.046 nan 8.180 nan 0.000 0.502 94 A N 0.796 123.971 122.820 0.591 0.000 1.933 94 A HA -0.195 4.117 4.320 -0.012 0.000 0.218 94 A C 2.007 179.721 177.584 0.217 0.000 1.175 94 A CA 1.922 54.237 52.037 0.464 0.000 0.628 94 A CB -0.758 18.636 19.000 0.656 0.000 0.814 94 A HN 0.376 nan 8.150 nan 0.000 0.444 95 K N 0.028 120.477 120.400 0.080 0.000 2.009 95 K HA -0.156 4.157 4.320 -0.012 0.000 0.210 95 K C 2.555 179.287 176.600 0.220 0.000 1.049 95 K CA 1.817 58.055 56.287 -0.081 0.000 0.929 95 K CB -0.253 32.129 32.500 -0.197 0.000 0.714 95 K HN 0.660 nan 8.250 nan 0.000 0.440 96 S N -0.126 115.659 115.700 0.140 0.000 2.387 96 S HA -0.170 4.292 4.470 -0.012 0.000 0.226 96 S C 1.839 176.432 174.600 -0.011 0.000 1.026 96 S CA 0.468 58.731 58.200 0.104 0.000 0.972 96 S CB -0.558 62.692 63.200 0.084 0.000 0.814 96 S HN 0.519 nan 8.310 nan 0.000 0.477 97 W N 1.001 122.106 121.300 -0.325 0.000 2.335 97 W HA -0.145 4.506 4.660 -0.015 0.000 0.311 97 W C 2.198 178.540 176.519 -0.295 0.000 1.213 97 W CA 1.620 58.684 57.345 -0.468 0.000 1.274 97 W CB -0.614 28.226 29.460 -1.034 0.000 1.148 97 W HN 0.396 nan 8.180 nan 0.000 0.498 98 Y N 0.211 120.454 120.300 -0.095 0.000 2.133 98 Y HA -0.246 4.296 4.550 -0.013 0.000 0.287 98 Y C 2.410 178.136 175.900 -0.289 0.000 1.134 98 Y CA 2.379 60.334 58.100 -0.241 0.000 1.133 98 Y CB -1.092 37.185 38.460 -0.305 0.000 0.987 98 Y HN -0.188 nan 8.280 nan 0.000 0.502 99 V N 1.308 121.133 119.914 -0.148 0.000 2.278 99 V HA -0.409 3.704 4.120 -0.012 0.000 0.251 99 V C 2.119 178.079 176.094 -0.223 0.000 1.062 99 V CA 2.475 64.737 62.300 -0.063 0.000 1.038 99 V CB -0.678 31.273 31.823 0.215 0.000 0.646 99 V HN 0.539 nan 8.190 nan 0.000 0.447 100 N N -1.252 117.287 118.700 -0.268 0.000 2.300 100 N HA -0.162 4.570 4.740 -0.012 0.000 0.179 100 N C 1.828 176.993 175.510 -0.575 0.000 1.016 100 N CA 1.249 54.096 53.050 -0.337 0.000 0.876 100 N CB -0.175 38.179 38.487 -0.220 0.000 0.979 100 N HN 0.638 nan 8.380 nan 0.000 0.432 101 H N 2.067 120.637 119.070 -0.833 0.000 2.290 101 H HA -0.027 4.521 4.556 -0.014 0.000 0.298 101 H C 2.125 177.039 175.328 -0.691 0.000 1.087 101 H CA 1.558 57.065 56.048 -0.902 0.000 1.291 101 H CB -0.354 28.762 29.762 -1.076 0.000 1.369 101 H HN 0.199 nan 8.280 nan 0.000 0.492 102 I N -0.093 119.978 120.570 -0.831 0.000 2.202 102 I HA -0.203 3.960 4.170 -0.012 0.000 0.242 102 I C 1.842 177.300 176.117 -1.098 0.000 1.091 102 I CA 1.497 62.318 61.300 -0.798 0.000 1.368 102 I CB -0.209 37.373 38.000 -0.697 0.000 1.058 102 I HN 0.190 nan 8.210 nan 0.000 0.410 103 K N -0.162 119.458 120.400 -1.301 0.000 2.283 103 K HA -0.139 4.173 4.320 -0.012 0.000 0.202 103 K C 1.884 177.692 176.600 -1.320 0.000 1.048 103 K CA 1.827 56.939 56.287 -1.957 0.000 0.948 103 K CB -0.052 31.141 32.500 -2.178 0.000 0.742 103 K HN 0.615 nan 8.250 nan 0.000 0.458 104 T N -2.182 111.879 114.554 -0.821 0.000 3.019 104 T HA 0.127 4.470 4.350 -0.012 0.000 0.247 104 T C 1.697 176.162 174.700 -0.391 0.000 0.992 104 T CA -0.247 61.599 62.100 -0.423 0.000 1.036 104 T CB 0.226 68.966 68.868 -0.214 0.000 1.063 104 T HN -0.138 nan 8.240 nan 0.000 0.476 105 I N 1.810 122.044 120.570 -0.560 0.000 2.556 105 I HA 0.162 4.325 4.170 -0.012 0.000 0.251 105 I C 1.932 177.682 176.117 -0.611 0.000 1.105 105 I CA 0.992 61.926 61.300 -0.609 0.000 1.436 105 I CB -0.878 36.630 38.000 -0.821 0.000 1.139 105 I HN 0.213 nan 8.210 nan 0.000 0.438 106 D N 1.187 121.193 120.400 -0.656 0.000 2.084 106 D HA -0.141 4.492 4.640 -0.012 0.000 0.196 106 D C 2.243 178.108 176.300 -0.725 0.000 0.985 106 D CA 1.279 54.946 54.000 -0.556 0.000 0.826 106 D CB -0.447 40.254 40.800 -0.166 0.000 0.978 106 D HN 0.217 nan 8.370 nan 0.000 0.456 107 F N 0.764 120.373 119.950 -0.569 0.000 2.271 107 F HA -0.286 4.232 4.527 -0.015 0.000 0.302 107 F C 2.629 178.242 175.800 -0.311 0.000 1.063 107 F CA 0.944 58.707 58.000 -0.395 0.000 1.362 107 F CB -0.127 38.692 39.000 -0.301 0.000 1.060 107 F HN 0.074 nan 8.300 nan 0.000 0.521 108 K N 0.631 120.954 120.400 -0.128 0.000 2.211 108 K HA -0.184 4.128 4.320 -0.012 0.000 0.203 108 K C 1.192 177.880 176.600 0.146 0.000 1.050 108 K CA 1.465 57.739 56.287 -0.021 0.000 0.945 108 K CB -1.671 30.792 32.500 -0.062 0.000 0.732 108 K HN 0.665 nan 8.250 nan 0.000 0.451 109 Y N 0.485 120.850 120.300 0.108 0.000 2.471 109 Y HA 0.390 4.932 4.550 -0.013 0.000 0.286 109 Y C 0.067 176.053 175.900 0.144 0.000 1.188 109 Y CA -1.231 56.819 58.100 -0.084 0.000 1.286 109 Y CB -0.964 37.185 38.460 -0.518 0.000 1.072 109 Y HN 0.024 nan 8.280 nan 0.000 0.517 110 K N 1.478 122.054 120.400 0.292 0.000 2.472 110 K HA 0.253 4.565 4.320 -0.012 0.000 0.280 110 K C 1.225 177.976 176.600 0.251 0.000 1.028 110 K CA 0.875 57.322 56.287 0.266 0.000 1.045 110 K CB 0.017 32.522 32.500 0.008 0.000 0.902 110 K HN 0.618 nan 8.250 nan 0.000 0.478 111 G N 2.802 111.779 108.800 0.295 0.000 2.166 111 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.260 111 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.260 111 G C 0.465 175.518 174.900 0.255 0.000 0.986 111 G CA 0.587 45.822 45.100 0.226 0.000 0.683 111 G HN 0.684 nan 8.290 nan 0.000 0.527 112 K N -0.696 119.896 120.400 0.320 0.000 2.477 112 K HA 0.413 4.726 4.320 -0.012 0.000 0.208 112 K C 0.993 177.701 176.600 0.180 0.000 1.117 112 K CA 0.548 57.001 56.287 0.277 0.000 1.039 112 K CB 0.736 33.485 32.500 0.415 0.000 0.937 112 K HN 0.709 nan 8.250 nan 0.000 0.570 113 I N 0.000 120.619 120.570 0.082 0.000 2.984 113 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 113 I CA 0.000 61.221 61.300 -0.133 0.000 1.566 113 I CB 0.000 37.760 38.000 -0.400 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494