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_B 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.811 174.900 -0.148 0.000 0.946 1 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 2 F N 3.080 123.002 119.950 -0.047 0.000 2.578 2 F HA 0.327 4.854 4.527 0.001 0.000 0.381 2 F C -0.912 174.887 175.800 -0.001 0.000 1.069 2 F CA -1.184 56.783 58.000 -0.055 0.000 1.231 2 F CB 0.313 39.258 39.000 -0.091 0.000 1.086 2 F HN 0.068 nan 8.300 nan 0.000 0.564 3 P HA 0.138 nan 4.420 nan 0.000 0.271 3 P C -0.584 176.839 177.300 0.206 0.000 1.216 3 P CA -0.160 63.035 63.100 0.159 0.000 0.776 3 P CB 1.010 32.777 31.700 0.112 0.000 0.881 4 I N 4.763 125.452 120.570 0.198 0.000 2.315 4 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 4 I C -1.684 174.565 176.117 0.221 0.000 1.006 4 I CA -2.995 58.457 61.300 0.254 0.000 1.265 4 I CB 0.296 38.461 38.000 0.275 0.000 1.387 4 I HN 0.231 nan 8.210 nan 0.000 0.475 5 P HA 0.162 nan 4.420 nan 0.000 0.271 5 P C -0.721 176.684 177.300 0.176 0.000 1.220 5 P CA -0.049 63.114 63.100 0.104 0.000 0.768 5 P CB 1.503 33.175 31.700 -0.047 0.000 0.848 6 D N 3.811 124.296 120.400 0.141 0.000 2.542 6 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 6 D C -1.940 174.428 176.300 0.114 0.000 1.222 6 D CA -1.667 52.434 54.000 0.168 0.000 0.895 6 D CB 1.284 42.174 40.800 0.149 0.000 1.207 6 D HN 0.260 nan 8.370 nan 0.000 0.558 7 P HA 0.065 nan 4.420 nan 0.000 0.269 7 P C -0.332 177.099 177.300 0.218 0.000 1.209 7 P CA -0.297 62.933 63.100 0.217 0.000 0.776 7 P CB 0.493 32.286 31.700 0.154 0.000 0.876 8 Y N 2.293 122.752 120.300 0.265 0.000 2.547 8 Y HA 0.170 4.720 4.550 -0.001 0.000 0.338 8 Y C -0.174 175.837 175.900 0.184 0.000 1.239 8 Y CA 0.260 58.530 58.100 0.283 0.000 1.897 8 Y CB -0.393 38.279 38.460 0.353 0.000 1.808 8 Y HN 0.037 nan 8.280 nan 0.000 0.428 9 V N 4.008 123.838 119.914 -0.141 0.000 2.960 9 V HA 0.211 4.330 4.120 -0.000 0.000 0.315 9 V C -0.748 174.838 176.094 -0.846 0.000 1.087 9 V CA -1.416 60.686 62.300 -0.330 0.000 0.982 9 V CB 1.793 33.460 31.823 -0.261 0.000 1.039 9 V HN 0.616 nan 8.190 nan 0.000 0.437 10 W N 3.159 123.771 121.300 -1.148 0.000 2.315 10 W HA 0.551 5.212 4.660 0.002 0.000 0.316 10 W C -0.376 175.744 176.519 -0.665 0.000 1.211 10 W CA 0.038 56.487 57.345 -1.494 0.000 1.201 10 W CB 0.884 29.759 29.460 -0.975 0.000 1.184 10 W HN 0.822 nan 8.180 nan 0.000 0.544 11 D N 4.169 123.965 120.400 -1.006 0.000 2.490 11 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 11 D C -2.308 173.276 176.300 -1.194 0.000 1.053 11 D CA -2.023 51.559 54.000 -0.696 0.000 0.914 11 D CB 2.084 42.687 40.800 -0.329 0.000 1.431 11 D HN 0.067 nan 8.370 nan 0.000 0.483 12 P HA -0.235 nan 4.420 nan 0.000 0.219 12 P C 1.275 178.334 177.300 -0.401 0.000 1.144 12 P CA 1.607 64.410 63.100 -0.495 0.000 0.806 12 P CB 0.045 31.654 31.700 -0.151 0.000 0.771 13 S N -2.102 113.371 115.700 -0.379 0.000 2.474 13 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 13 S C 1.436 175.766 174.600 -0.451 0.000 0.997 13 S CA 0.771 58.768 58.200 -0.338 0.000 0.949 13 S CB -1.308 61.682 63.200 -0.348 0.000 0.766 13 S HN 0.044 nan 8.310 nan 0.000 0.517 14 F N 1.610 121.271 119.950 -0.481 0.000 2.765 14 F HA 0.407 4.934 4.527 0.000 0.000 0.302 14 F C 1.427 177.270 175.800 0.072 0.000 1.111 14 F CA -0.488 57.326 58.000 -0.311 0.000 1.359 14 F CB -0.034 38.579 39.000 -0.644 0.000 1.097 14 F HN -0.072 nan 8.300 nan 0.000 0.577 15 R N 0.571 121.070 120.500 -0.001 0.000 2.585 15 R HA 0.004 4.344 4.340 -0.000 0.000 0.275 15 R C 1.455 177.524 176.300 -0.385 0.000 1.018 15 R CA 0.980 57.011 56.100 -0.115 0.000 1.072 15 R CB 0.410 30.377 30.300 -0.556 0.000 0.953 15 R HN 0.209 nan 8.270 nan 0.000 0.419 16 T N -0.695 113.761 114.554 -0.164 0.000 3.022 16 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 16 T C 0.544 175.164 174.700 -0.133 0.000 1.060 16 T CA -0.131 61.971 62.100 0.002 0.000 1.013 16 T CB 0.142 69.306 68.868 0.492 0.000 0.982 16 T HN 0.660 nan 8.240 nan 0.000 0.508 17 F N -1.030 118.932 119.950 0.019 0.000 2.582 17 F HA -0.130 4.397 4.527 0.000 0.000 0.350 17 F C -0.622 175.031 175.800 -0.245 0.000 0.615 17 F CA -0.314 57.604 58.000 -0.137 0.000 1.488 17 F CB -2.666 36.197 39.000 -0.228 0.000 1.958 17 F HN 0.291 nan 8.300 nan 0.000 0.294 18 Y N 0.405 120.809 120.300 0.172 0.000 2.721 18 Y HA 0.509 5.059 4.550 0.000 0.000 0.328 18 Y C 1.286 177.221 175.900 0.058 0.000 1.003 18 Y CA -0.332 57.839 58.100 0.119 0.000 1.275 18 Y CB 1.138 39.670 38.460 0.120 0.000 1.097 18 Y HN 0.070 nan 8.280 nan 0.000 0.514 19 S N 2.626 118.414 115.700 0.147 0.000 2.414 19 S HA -0.318 4.151 4.470 -0.000 0.000 0.238 19 S C 2.186 176.799 174.600 0.022 0.000 1.055 19 S CA 2.490 60.727 58.200 0.062 0.000 1.174 19 S CB -0.278 62.953 63.200 0.050 0.000 1.087 19 S HN 0.727 nan 8.310 nan 0.000 0.428 20 I N 1.502 122.097 120.570 0.042 0.000 2.185 20 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 20 I C 2.103 178.214 176.117 -0.009 0.000 1.088 20 I CA 1.633 62.940 61.300 0.011 0.000 1.347 20 I CB -0.502 37.514 38.000 0.026 0.000 1.041 20 I HN 0.529 nan 8.210 nan 0.000 0.415 21 I N 0.054 120.639 120.570 0.025 0.000 2.394 21 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 21 I C 1.814 177.767 176.117 -0.273 0.000 1.136 21 I CA 1.226 62.507 61.300 -0.031 0.000 1.425 21 I CB -0.515 37.546 38.000 0.102 0.000 1.079 21 I HN 0.230 nan 8.210 nan 0.000 0.425 22 D N 0.658 120.981 120.400 -0.128 0.000 2.183 22 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 22 D C 1.691 177.728 176.300 -0.438 0.000 0.969 22 D CA 1.031 54.928 54.000 -0.171 0.000 0.842 22 D CB -0.175 40.608 40.800 -0.029 0.000 0.957 22 D HN 0.268 nan 8.370 nan 0.000 0.484 23 D N 0.697 120.910 120.400 -0.311 0.000 2.149 23 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 23 D C 1.822 177.975 176.300 -0.245 0.000 0.972 23 D CA 0.605 54.419 54.000 -0.309 0.000 0.835 23 D CB -0.082 40.610 40.800 -0.180 0.000 0.966 23 D HN 0.369 nan 8.370 nan 0.000 0.476 24 E N -0.258 119.830 120.200 -0.187 0.000 2.204 24 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 24 E C 1.790 178.294 176.600 -0.160 0.000 0.989 24 E CA 0.535 56.846 56.400 -0.147 0.000 0.824 24 E CB -0.114 29.553 29.700 -0.056 0.000 0.756 24 E HN 0.572 nan 8.360 nan 0.000 0.477 25 H N 0.564 119.495 119.070 -0.231 0.000 2.428 25 H HA -0.003 4.552 4.556 -0.001 0.000 0.296 25 H C 1.979 177.332 175.328 0.042 0.000 1.062 25 H CA 0.663 56.708 56.048 -0.005 0.000 1.350 25 H CB 0.286 30.166 29.762 0.196 0.000 1.403 25 H HN -0.010 nan 8.280 nan 0.000 0.533 26 K N 0.125 120.380 120.400 -0.241 0.000 2.026 26 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 26 K C 2.482 179.076 176.600 -0.009 0.000 1.048 26 K CA 1.870 58.007 56.287 -0.249 0.000 0.929 26 K CB -0.187 32.034 32.500 -0.464 0.000 0.713 26 K HN 0.367 nan 8.250 nan 0.000 0.439 27 T N 0.127 114.652 114.554 -0.047 0.000 2.833 27 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 27 T C 1.910 176.613 174.700 0.006 0.000 1.054 27 T CA 0.898 62.988 62.100 -0.017 0.000 1.135 27 T CB -0.287 68.557 68.868 -0.041 0.000 0.869 27 T HN 0.117 nan 8.240 nan 0.000 0.466 28 L N -1.176 120.041 121.223 -0.010 0.000 2.156 28 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 28 L C 2.359 179.130 176.870 -0.165 0.000 1.095 28 L CA 0.973 55.713 54.840 -0.166 0.000 0.770 28 L CB -0.310 41.548 42.059 -0.335 0.000 0.914 28 L HN 0.179 nan 8.230 nan 0.000 0.439 29 F N 0.052 119.968 119.950 -0.056 0.000 2.134 29 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 29 F C 2.382 178.299 175.800 0.195 0.000 1.097 29 F CA 1.964 60.041 58.000 0.129 0.000 1.264 29 F CB -0.394 38.606 39.000 0.000 0.000 1.001 29 F HN 0.226 nan 8.300 nan 0.000 0.479 30 N N -0.005 118.852 118.700 0.261 0.000 2.120 30 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 30 N C 2.118 177.750 175.510 0.205 0.000 1.024 30 N CA 1.516 54.669 53.050 0.171 0.000 0.852 30 N CB -0.597 37.947 38.487 0.094 0.000 1.003 30 N HN 0.205 nan 8.380 nan 0.000 0.424 31 G N 0.363 109.231 108.800 0.113 0.000 2.422 31 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 31 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 31 G C 1.413 176.322 174.900 0.015 0.000 1.146 31 G CA 0.896 46.029 45.100 0.056 0.000 0.769 31 G HN 0.403 nan 8.290 nan 0.000 0.547 32 I N -0.504 120.058 120.570 -0.013 0.000 2.876 32 I HA 0.086 4.256 4.170 -0.000 0.000 0.264 32 I C 2.251 178.326 176.117 -0.071 0.000 1.204 32 I CA 0.042 61.274 61.300 -0.114 0.000 1.485 32 I CB -0.188 37.654 38.000 -0.263 0.000 1.103 32 I HN 0.128 nan 8.210 nan 0.000 0.446 33 F N 2.281 122.192 119.950 -0.064 0.000 2.031 33 F HA -0.242 4.284 4.527 -0.001 0.000 0.295 33 F C 2.527 178.256 175.800 -0.118 0.000 1.133 33 F CA 1.973 59.927 58.000 -0.076 0.000 1.188 33 F CB -0.661 38.268 39.000 -0.119 0.000 0.974 33 F HN 0.039 nan 8.300 nan 0.000 0.473 34 H N -0.334 118.712 119.070 -0.041 0.000 2.387 34 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 34 H C 2.263 177.505 175.328 -0.143 0.000 1.090 34 H CA 1.293 57.252 56.048 -0.150 0.000 1.332 34 H CB -0.323 29.444 29.762 0.009 0.000 1.386 34 H HN 0.247 nan 8.280 nan 0.000 0.516 35 L N 0.629 121.851 121.223 -0.002 0.000 2.549 35 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 35 L C 1.647 178.512 176.870 -0.008 0.000 1.162 35 L CA 1.156 55.966 54.840 -0.049 0.000 0.834 35 L CB -0.554 41.410 42.059 -0.158 0.000 0.947 35 L HN 0.335 nan 8.230 nan 0.000 0.452 36 A N -1.153 121.624 122.820 -0.070 0.000 2.167 36 A HA 0.155 4.475 4.320 -0.000 0.000 0.208 36 A C 1.971 179.503 177.584 -0.087 0.000 1.198 36 A CA -0.070 51.933 52.037 -0.057 0.000 0.863 36 A CB 0.093 19.031 19.000 -0.103 0.000 0.904 36 A HN 0.373 nan 8.150 nan 0.000 0.484 37 I N -0.743 119.739 120.570 -0.147 0.000 2.585 37 I HA 0.033 4.203 4.170 -0.000 0.000 0.254 37 I C 0.049 176.137 176.117 -0.049 0.000 1.129 37 I CA 0.795 62.017 61.300 -0.130 0.000 1.455 37 I CB 0.348 38.226 38.000 -0.204 0.000 1.111 37 I HN 0.162 nan 8.210 nan 0.000 0.433 38 D N 0.053 120.439 120.400 -0.024 0.000 2.365 38 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 38 D C -0.497 175.812 176.300 0.015 0.000 1.368 38 D CA -0.358 53.641 54.000 -0.002 0.000 1.001 38 D CB 0.840 41.635 40.800 -0.008 0.000 1.364 38 D HN -0.113 nan 8.370 nan 0.000 0.577 39 D N 2.001 122.431 120.400 0.051 0.000 2.389 39 D HA -0.056 4.583 4.640 -0.000 0.000 0.250 39 D C 0.848 177.195 176.300 0.079 0.000 1.136 39 D CA 0.294 54.361 54.000 0.113 0.000 0.945 39 D CB -0.137 40.765 40.800 0.169 0.000 0.890 39 D HN 0.562 nan 8.370 nan 0.000 0.525 40 N N -1.209 117.504 118.700 0.022 0.000 2.260 40 N HA -0.013 4.727 4.740 -0.000 0.000 0.230 40 N C 1.071 176.567 175.510 -0.024 0.000 1.323 40 N CA -0.041 53.011 53.050 0.002 0.000 0.897 40 N CB 0.802 39.280 38.487 -0.015 0.000 1.146 40 N HN -0.072 nan 8.380 nan 0.000 0.460 41 A N -0.047 122.756 122.820 -0.027 0.000 2.067 41 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 41 A C 1.432 178.973 177.584 -0.072 0.000 1.156 41 A CA 1.105 53.113 52.037 -0.048 0.000 0.683 41 A CB -0.325 18.655 19.000 -0.033 0.000 0.808 41 A HN 0.767 nan 8.150 nan 0.000 0.455 42 D N 0.200 120.561 120.400 -0.064 0.000 2.123 42 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 42 D C 1.620 177.866 176.300 -0.091 0.000 0.976 42 D CA 0.922 54.879 54.000 -0.072 0.000 0.831 42 D CB -0.186 40.576 40.800 -0.063 0.000 0.974 42 D HN 0.303 nan 8.370 nan 0.000 0.469 43 N N 0.288 118.933 118.700 -0.092 0.000 2.188 43 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 43 N C 1.744 177.157 175.510 -0.163 0.000 1.018 43 N CA 0.287 53.277 53.050 -0.099 0.000 0.858 43 N CB -0.233 38.214 38.487 -0.067 0.000 0.989 43 N HN 0.162 nan 8.380 nan 0.000 0.426 44 L N 0.901 121.998 121.223 -0.210 0.000 2.093 44 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 44 L C 2.012 178.724 176.870 -0.263 0.000 1.085 44 L CA 1.521 56.161 54.840 -0.333 0.000 0.755 44 L CB -1.017 40.835 42.059 -0.345 0.000 0.904 44 L HN 0.111 nan 8.230 nan 0.000 0.435 45 G N -1.269 107.425 108.800 -0.176 0.000 2.408 45 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 45 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 45 G C 1.480 176.303 174.900 -0.130 0.000 1.150 45 G CA 0.792 45.809 45.100 -0.139 0.000 0.776 45 G HN 0.455 nan 8.290 nan 0.000 0.542 46 E N 0.017 120.145 120.200 -0.121 0.000 2.072 46 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 46 E C 2.264 178.792 176.600 -0.121 0.000 0.985 46 E CA 0.648 56.989 56.400 -0.098 0.000 0.801 46 E CB -0.360 29.295 29.700 -0.075 0.000 0.750 46 E HN 0.274 nan 8.360 nan 0.000 0.452 47 L N 0.599 121.721 121.223 -0.169 0.000 2.027 47 L HA 0.005 4.345 4.340 -0.000 0.000 0.206 47 L C 2.346 179.067 176.870 -0.248 0.000 1.074 47 L CA 1.808 56.518 54.840 -0.216 0.000 0.745 47 L CB -0.692 41.188 42.059 -0.298 0.000 0.898 47 L HN 0.043 nan 8.230 nan 0.000 0.433 48 R N -0.145 120.197 120.500 -0.263 0.000 2.159 48 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 48 R C 2.444 178.643 176.300 -0.167 0.000 1.131 48 R CA 1.723 57.678 56.100 -0.241 0.000 0.982 48 R CB -0.480 29.691 30.300 -0.215 0.000 0.868 48 R HN 0.497 nan 8.270 nan 0.000 0.453 49 R N -1.102 119.318 120.500 -0.134 0.000 2.051 49 R HA -0.078 4.262 4.340 -0.000 0.000 0.225 49 R C 2.215 178.463 176.300 -0.085 0.000 1.155 49 R CA 1.660 57.707 56.100 -0.089 0.000 0.945 49 R CB -1.029 29.230 30.300 -0.069 0.000 0.840 49 R HN 0.326 nan 8.270 nan 0.000 0.432 50 C N 0.784 120.029 119.300 -0.093 0.000 2.398 50 C HA -0.134 4.325 4.460 -0.000 0.000 0.276 50 C C 2.681 177.609 174.990 -0.104 0.000 1.222 50 C CA 1.755 60.727 59.018 -0.076 0.000 1.746 50 C CB -0.925 26.767 27.740 -0.080 0.000 2.039 50 C HN 0.659 nan 8.230 nan 0.000 0.470 51 T N -0.256 114.168 114.554 -0.216 0.000 2.595 51 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 51 T C 1.886 176.335 174.700 -0.418 0.000 1.058 51 T CA 1.900 63.745 62.100 -0.425 0.000 1.166 51 T CB -0.955 67.605 68.868 -0.513 0.000 0.863 51 T HN 0.679 nan 8.240 nan 0.000 0.415 52 G N 1.433 110.101 108.800 -0.220 0.000 2.469 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 52 G C 1.851 176.785 174.900 0.057 0.000 1.136 52 G CA 1.844 46.929 45.100 -0.026 0.000 0.759 52 G HN 0.676 nan 8.290 nan 0.000 0.562 53 K N 0.353 120.771 120.400 0.030 0.000 2.025 53 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 53 K C 2.194 178.869 176.600 0.126 0.000 1.049 53 K CA 1.769 58.097 56.287 0.070 0.000 0.933 53 K CB -1.101 31.428 32.500 0.048 0.000 0.714 53 K HN 0.583 nan 8.250 nan 0.000 0.438 54 H N -0.298 118.800 119.070 0.046 0.000 2.319 54 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 54 H C 1.851 177.365 175.328 0.310 0.000 1.092 54 H CA 2.048 58.177 56.048 0.135 0.000 1.302 54 H CB -0.315 29.520 29.762 0.121 0.000 1.373 54 H HN 0.329 nan 8.280 nan 0.000 0.497 55 F N 0.034 119.928 119.950 -0.093 0.000 2.095 55 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 55 F C 2.573 178.414 175.800 0.069 0.000 1.104 55 F CA 1.215 59.129 58.000 -0.144 0.000 1.232 55 F CB -1.300 37.616 39.000 -0.140 0.000 0.987 55 F HN 0.295 nan 8.300 nan 0.000 0.475 56 L N 0.437 121.818 121.223 0.265 0.000 2.027 56 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 56 L C 2.018 178.954 176.870 0.110 0.000 1.074 56 L CA 1.854 56.801 54.840 0.179 0.000 0.745 56 L CB -0.921 41.222 42.059 0.140 0.000 0.898 56 L HN 0.094 nan 8.230 nan 0.000 0.433 57 N N -0.792 117.954 118.700 0.077 0.000 2.149 57 N HA -0.263 4.477 4.740 -0.000 0.000 0.188 57 N C 1.696 177.196 175.510 -0.016 0.000 1.019 57 N CA 1.422 54.495 53.050 0.038 0.000 0.857 57 N CB -0.090 38.436 38.487 0.065 0.000 0.997 57 N HN 0.533 nan 8.380 nan 0.000 0.426 58 E N 1.116 121.280 120.200 -0.060 0.000 2.216 58 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 58 E C 1.632 178.157 176.600 -0.126 0.000 0.988 58 E CA 0.631 56.953 56.400 -0.130 0.000 0.834 58 E CB 0.236 29.853 29.700 -0.137 0.000 0.772 58 E HN 0.393 nan 8.360 nan 0.000 0.479 59 Q N -0.324 119.480 119.800 0.006 0.000 2.187 59 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 59 Q C 2.190 178.296 176.000 0.177 0.000 0.957 59 Q CA 0.926 56.804 55.803 0.125 0.000 0.857 59 Q CB 0.379 29.224 28.738 0.178 0.000 0.929 59 Q HN 0.161 nan 8.270 nan 0.000 0.453 60 V N 0.835 120.789 119.914 0.067 0.000 2.427 60 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 60 V C 2.562 178.631 176.094 -0.042 0.000 1.051 60 V CA 1.862 64.173 62.300 0.018 0.000 1.048 60 V CB -0.974 30.856 31.823 0.011 0.000 0.666 60 V HN 0.492 nan 8.190 nan 0.000 0.456 61 L N -1.907 119.259 121.223 -0.095 0.000 2.093 61 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 61 L C 2.320 179.067 176.870 -0.205 0.000 1.085 61 L CA 2.584 57.315 54.840 -0.183 0.000 0.755 61 L CB -1.053 40.831 42.059 -0.291 0.000 0.904 61 L HN 0.322 nan 8.230 nan 0.000 0.435 62 M N -1.501 118.000 119.600 -0.165 0.000 2.132 62 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 62 M C 2.467 178.771 176.300 0.007 0.000 1.065 62 M CA 1.837 57.097 55.300 -0.067 0.000 1.122 62 M CB -0.243 32.430 32.600 0.123 0.000 1.365 62 M HN 0.592 nan 8.290 nan 0.000 0.411 63 Q N -0.074 119.682 119.800 -0.073 0.000 2.291 63 Q HA -0.067 4.272 4.340 -0.000 0.000 0.205 63 Q C 2.127 178.059 176.000 -0.113 0.000 0.970 63 Q CA 1.236 56.923 55.803 -0.193 0.000 0.876 63 Q CB -0.204 28.380 28.738 -0.256 0.000 0.935 63 Q HN 0.549 nan 8.270 nan 0.000 0.455 64 A N 0.334 123.105 122.820 -0.082 0.000 1.972 64 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 64 A C 1.893 179.447 177.584 -0.050 0.000 1.169 64 A CA 1.381 53.380 52.037 -0.064 0.000 0.635 64 A CB 0.038 18.999 19.000 -0.065 0.000 0.810 64 A HN 0.172 nan 8.150 nan 0.000 0.446 65 S N -0.492 115.183 115.700 -0.041 0.000 2.602 65 S HA 0.215 4.685 4.470 -0.000 0.000 0.240 65 S C -0.280 174.320 174.600 0.000 0.000 0.992 65 S CA -0.287 57.907 58.200 -0.011 0.000 0.971 65 S CB 0.037 63.242 63.200 0.008 0.000 0.855 65 S HN 0.602 nan 8.310 nan 0.000 0.481 66 Q N 0.828 120.605 119.800 -0.037 0.000 2.437 66 Q HA -0.249 4.091 4.340 -0.000 0.000 0.354 66 Q C -0.501 175.486 176.000 -0.021 0.000 1.402 66 Q CA 0.320 56.082 55.803 -0.068 0.000 1.020 66 Q CB -1.707 26.984 28.738 -0.079 0.000 1.220 66 Q HN 0.745 nan 8.270 nan 0.000 0.368 67 Y N 0.815 121.066 120.300 -0.083 0.000 2.805 67 Y HA -0.188 4.362 4.550 -0.000 0.000 0.331 67 Y C 1.624 177.484 175.900 -0.067 0.000 1.241 67 Y CA 1.112 59.195 58.100 -0.028 0.000 1.546 67 Y CB 0.575 39.082 38.460 0.079 0.000 1.248 67 Y HN 0.447 nan 8.280 nan 0.000 0.559 68 Q N 4.257 123.551 119.800 -0.843 0.000 2.124 68 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 68 Q C 0.286 175.696 176.000 -0.984 0.000 0.977 68 Q CA 1.670 56.903 55.803 -0.950 0.000 0.850 68 Q CB -0.104 27.923 28.738 -1.185 0.000 0.901 68 Q HN 0.829 nan 8.270 nan 0.000 0.429 69 F N -0.959 118.503 119.950 -0.812 0.000 2.684 69 F HA 0.154 4.681 4.527 -0.001 0.000 0.298 69 F C 0.949 176.814 175.800 0.109 0.000 1.120 69 F CA -0.699 57.150 58.000 -0.253 0.000 1.332 69 F CB -0.052 38.879 39.000 -0.115 0.000 0.986 69 F HN 0.095 nan 8.300 nan 0.000 0.524 70 Y N 1.547 121.925 120.300 0.130 0.000 2.193 70 Y HA -0.315 4.234 4.550 -0.002 0.000 0.285 70 Y C 1.896 177.915 175.900 0.200 0.000 1.166 70 Y CA 1.859 60.139 58.100 0.299 0.000 1.181 70 Y CB -0.169 38.394 38.460 0.171 0.000 0.976 70 Y HN 0.038 nan 8.280 nan 0.000 0.520 71 D N -0.018 120.552 120.400 0.282 0.000 2.084 71 D HA -0.227 4.412 4.640 -0.000 0.000 0.194 71 D C 2.112 178.465 176.300 0.089 0.000 0.990 71 D CA 1.892 55.989 54.000 0.160 0.000 0.826 71 D CB -0.507 40.395 40.800 0.169 0.000 0.971 71 D HN 0.783 nan 8.370 nan 0.000 0.453 72 E N -0.242 120.039 120.200 0.136 0.000 2.153 72 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 72 E C 1.910 178.560 176.600 0.083 0.000 0.988 72 E CA 1.223 57.685 56.400 0.103 0.000 0.811 72 E CB -0.515 29.244 29.700 0.099 0.000 0.746 72 E HN 0.470 nan 8.360 nan 0.000 0.466 73 H N 0.617 119.685 119.070 -0.005 0.000 2.423 73 H HA 0.004 4.560 4.556 0.000 0.000 0.297 73 H C 2.135 177.234 175.328 -0.382 0.000 1.075 73 H CA 1.550 57.522 56.048 -0.126 0.000 1.342 73 H CB 0.259 29.977 29.762 -0.073 0.000 1.395 73 H HN 0.096 nan 8.280 nan 0.000 0.530 74 K N 0.282 120.539 120.400 -0.238 0.000 2.103 74 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 74 K C 1.788 178.359 176.600 -0.048 0.000 1.052 74 K CA 0.877 56.992 56.287 -0.286 0.000 0.945 74 K CB 0.270 32.572 32.500 -0.330 0.000 0.722 74 K HN 0.089 nan 8.250 nan 0.000 0.443 75 K N 1.022 121.431 120.400 0.015 0.000 2.097 75 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 75 K C 1.913 178.604 176.600 0.152 0.000 1.049 75 K CA 1.119 57.455 56.287 0.082 0.000 0.933 75 K CB -0.140 32.410 32.500 0.083 0.000 0.717 75 K HN 0.240 nan 8.250 nan 0.000 0.442 76 E N 0.435 120.742 120.200 0.178 0.000 2.077 76 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 76 E C 2.163 179.018 176.600 0.424 0.000 0.989 76 E CA 1.095 57.710 56.400 0.359 0.000 0.800 76 E CB -0.284 29.645 29.700 0.382 0.000 0.746 76 E HN 0.569 nan 8.360 nan 0.000 0.452 77 H N 0.421 119.485 119.070 -0.011 0.000 2.321 77 H HA -0.058 4.498 4.556 -0.001 0.000 0.300 77 H C 2.093 177.425 175.328 0.007 0.000 1.087 77 H CA 0.956 56.765 56.048 -0.398 0.000 1.319 77 H CB 0.139 29.508 29.762 -0.654 0.000 1.379 77 H HN 0.202 nan 8.280 nan 0.000 0.501 78 E N -0.151 120.170 120.200 0.202 0.000 2.171 78 E HA -0.193 4.156 4.350 -0.000 0.000 0.197 78 E C 2.448 179.171 176.600 0.206 0.000 0.997 78 E CA 1.375 57.889 56.400 0.189 0.000 0.810 78 E CB -0.093 29.686 29.700 0.132 0.000 0.738 78 E HN 0.621 nan 8.360 nan 0.000 0.467 79 T N 0.330 115.016 114.554 0.220 0.000 2.732 79 T HA -0.153 4.197 4.350 -0.000 0.000 0.261 79 T C 1.640 176.473 174.700 0.221 0.000 1.040 79 T CA 1.086 63.329 62.100 0.238 0.000 1.145 79 T CB -0.477 nan 68.868 nan 0.000 0.866 79 T HN 0.053 nan 8.240 nan 0.000 0.427 80 F N 1.537 121.381 119.950 -0.176 0.000 2.171 80 F HA -0.000 4.526 4.527 -0.000 0.000 0.300 80 F C 2.083 177.847 175.800 -0.060 0.000 1.090 80 F CA 0.547 58.281 58.000 -0.443 0.000 1.293 80 F CB -0.160 38.088 39.000 -1.254 0.000 1.013 80 F HN 0.145 nan 8.300 nan 0.000 0.486 81 I N -0.348 120.287 120.570 0.108 0.000 2.315 81 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 81 I C 2.408 178.519 176.117 -0.009 0.000 1.117 81 I CA 1.691 63.000 61.300 0.015 0.000 1.404 81 I CB -1.406 36.701 38.000 0.178 0.000 1.071 81 I HN 0.247 nan 8.210 nan 0.000 0.419 82 H N 1.740 120.810 119.070 0.001 0.000 2.290 82 H HA -0.132 4.424 4.556 -0.001 0.000 0.298 82 H C 2.224 177.532 175.328 -0.033 0.000 1.087 82 H CA 2.213 58.259 56.048 -0.003 0.000 1.291 82 H CB -0.015 29.761 29.762 0.024 0.000 1.369 82 H HN 0.246 nan 8.280 nan 0.000 0.492 83 A N 0.805 123.589 122.820 -0.061 0.000 1.917 83 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 83 A C 2.537 180.092 177.584 -0.048 0.000 1.182 83 A CA 1.851 53.826 52.037 -0.103 0.000 0.633 83 A CB -0.990 18.033 19.000 0.038 0.000 0.819 83 A HN 0.521 nan 8.150 nan 0.000 0.448 84 L N -0.891 120.228 121.223 -0.174 0.000 2.291 84 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 84 L C 1.022 177.798 176.870 -0.157 0.000 1.120 84 L CA 0.920 55.615 54.840 -0.242 0.000 0.799 84 L CB -0.417 41.349 42.059 -0.488 0.000 0.925 84 L HN 0.255 nan 8.230 nan 0.000 0.446 85 D N -0.367 119.932 120.400 -0.168 0.000 2.339 85 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 85 D C 0.472 176.674 176.300 -0.163 0.000 1.050 85 D CA 0.447 54.361 54.000 -0.144 0.000 0.856 85 D CB 0.213 40.942 40.800 -0.119 0.000 0.922 85 D HN 0.252 nan 8.370 nan 0.000 0.518 86 N N 0.177 118.768 118.700 -0.181 0.000 2.622 86 N HA -0.033 4.707 4.740 -0.000 0.000 0.293 86 N C -0.730 174.736 175.510 -0.073 0.000 1.788 86 N CA -0.342 52.604 53.050 -0.173 0.000 0.860 86 N CB 0.777 39.056 38.487 -0.347 0.000 1.388 86 N HN 0.213 nan 8.380 nan 0.000 0.496 87 W N 1.933 123.112 121.300 -0.202 0.000 2.347 87 W HA -0.028 4.633 4.660 0.002 0.000 0.333 87 W C 0.745 177.184 176.519 -0.134 0.000 1.383 87 W CA 0.719 57.964 57.345 -0.167 0.000 1.283 87 W CB 0.632 30.007 29.460 -0.142 0.000 1.253 87 W HN 0.240 nan 8.180 nan 0.000 0.563 88 K N 3.493 123.340 120.400 -0.923 0.000 2.380 88 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 88 K C 1.212 177.282 176.600 -0.883 0.000 1.070 88 K CA 0.758 56.605 56.287 -0.734 0.000 1.040 88 K CB 0.168 32.349 32.500 -0.533 0.000 0.903 88 K HN 1.107 nan 8.250 nan 0.000 0.549 89 G N 0.593 108.395 108.800 -1.662 0.000 2.176 89 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 89 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 89 G C 0.006 174.600 174.900 -0.511 0.000 0.986 89 G CA 0.138 44.740 45.100 -0.831 0.000 0.643 89 G HN 0.517 nan 8.290 nan 0.000 0.522 90 D N 1.470 121.467 120.400 -0.671 0.000 2.489 90 D HA 0.499 5.139 4.640 -0.000 0.000 0.237 90 D C 1.831 178.186 176.300 0.092 0.000 1.212 90 D CA 0.793 54.666 54.000 -0.212 0.000 1.058 90 D CB 0.340 41.036 40.800 -0.174 0.000 1.098 90 D HN 0.775 nan 8.370 nan 0.000 0.509 91 V N 3.750 123.794 119.914 0.217 0.000 2.970 91 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 91 V C 2.286 178.514 176.094 0.223 0.000 1.100 91 V CA 1.349 63.867 62.300 0.362 0.000 1.122 91 V CB -0.372 31.595 31.823 0.239 0.000 0.721 91 V HN 0.281 nan 8.190 nan 0.000 0.483 92 K N -1.026 119.488 120.400 0.190 0.000 2.025 92 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 92 K C 1.903 178.640 176.600 0.228 0.000 1.049 92 K CA 1.751 58.136 56.287 0.162 0.000 0.933 92 K CB -0.308 32.275 32.500 0.139 0.000 0.714 92 K HN 0.833 nan 8.250 nan 0.000 0.438 93 W N 1.677 123.060 121.300 0.137 0.000 2.363 93 W HA -0.202 4.457 4.660 -0.002 0.000 0.296 93 W C 1.993 178.705 176.519 0.321 0.000 1.212 93 W CA 1.854 59.320 57.345 0.202 0.000 1.260 93 W CB -0.165 29.391 29.460 0.161 0.000 1.131 93 W HN 0.066 nan 8.180 nan 0.000 0.530 94 A N 0.670 123.713 122.820 0.371 0.000 1.898 94 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 94 A C 1.990 179.599 177.584 0.042 0.000 1.181 94 A CA 1.875 54.062 52.037 0.249 0.000 0.620 94 A CB -0.686 18.655 19.000 0.569 0.000 0.819 94 A HN 0.376 nan 8.150 nan 0.000 0.442 95 K N 0.178 120.564 120.400 -0.024 0.000 2.057 95 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 95 K C 2.386 179.061 176.600 0.125 0.000 1.050 95 K CA 1.655 57.852 56.287 -0.150 0.000 0.935 95 K CB -0.173 32.198 32.500 -0.215 0.000 0.715 95 K HN 0.668 nan 8.250 nan 0.000 0.439 96 S N -0.416 115.319 115.700 0.058 0.000 2.446 96 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 96 S C 1.721 176.268 174.600 -0.089 0.000 1.016 96 S CA 0.015 58.240 58.200 0.042 0.000 0.943 96 S CB -0.436 62.801 63.200 0.062 0.000 0.786 96 S HN 0.500 nan 8.310 nan 0.000 0.508 97 W N 1.266 122.306 121.300 -0.434 0.000 2.379 97 W HA -0.058 4.602 4.660 0.000 0.000 0.307 97 W C 2.150 178.434 176.519 -0.391 0.000 1.200 97 W CA 1.297 58.306 57.345 -0.561 0.000 1.297 97 W CB -0.564 28.236 29.460 -1.100 0.000 1.140 97 W HN 0.310 nan 8.180 nan 0.000 0.507 98 Y N 0.317 120.477 120.300 -0.235 0.000 2.181 98 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 98 Y C 2.341 178.015 175.900 -0.376 0.000 1.146 98 Y CA 2.202 60.102 58.100 -0.333 0.000 1.164 98 Y CB -0.943 37.323 38.460 -0.322 0.000 0.982 98 Y HN -0.168 nan 8.280 nan 0.000 0.515 99 V N 0.672 120.454 119.914 -0.220 0.000 2.261 99 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 99 V C 1.971 177.810 176.094 -0.426 0.000 1.047 99 V CA 2.346 64.546 62.300 -0.168 0.000 1.015 99 V CB -0.688 31.179 31.823 0.074 0.000 0.642 99 V HN 0.418 nan 8.190 nan 0.000 0.446 100 N N -0.642 117.822 118.700 -0.393 0.000 2.142 100 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 100 N C 1.761 176.909 175.510 -0.602 0.000 1.023 100 N CA 1.605 54.403 53.050 -0.420 0.000 0.852 100 N CB -0.547 37.830 38.487 -0.183 0.000 0.998 100 N HN 0.681 nan 8.380 nan 0.000 0.424 101 H N 0.620 119.158 119.070 -0.886 0.000 2.319 101 H HA 0.012 4.567 4.556 -0.000 0.000 0.297 101 H C 1.900 176.802 175.328 -0.709 0.000 1.097 101 H CA 1.695 57.193 56.048 -0.917 0.000 1.285 101 H CB -0.274 28.725 29.762 -1.272 0.000 1.368 101 H HN 0.153 nan 8.280 nan 0.000 0.495 102 I N 0.322 120.446 120.570 -0.742 0.000 2.099 102 I HA -0.288 3.882 4.170 -0.000 0.000 0.239 102 I C 2.254 177.740 176.117 -1.050 0.000 1.066 102 I CA 1.788 62.648 61.300 -0.734 0.000 1.324 102 I CB -0.330 37.313 38.000 -0.595 0.000 1.037 102 I HN 0.309 nan 8.210 nan 0.000 0.401 103 K N -0.095 119.518 120.400 -1.312 0.000 2.283 103 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 103 K C 1.905 177.961 176.600 -0.906 0.000 1.048 103 K CA 1.832 57.044 56.287 -1.792 0.000 0.948 103 K CB -0.083 31.264 32.500 -1.922 0.000 0.742 103 K HN 0.560 nan 8.250 nan 0.000 0.458 104 T N -1.826 112.370 114.554 -0.597 0.000 3.056 104 T HA 0.136 4.486 4.350 -0.000 0.000 0.241 104 T C 1.803 176.317 174.700 -0.311 0.000 1.006 104 T CA -0.120 61.819 62.100 -0.269 0.000 1.115 104 T CB 0.123 68.911 68.868 -0.134 0.000 0.939 104 T HN -0.122 nan 8.240 nan 0.000 0.462 105 I N 1.842 122.094 120.570 -0.530 0.000 2.628 105 I HA 0.132 4.301 4.170 -0.000 0.000 0.255 105 I C 1.742 177.477 176.117 -0.637 0.000 1.119 105 I CA 0.876 61.788 61.300 -0.647 0.000 1.448 105 I CB -0.781 36.639 38.000 -0.967 0.000 1.133 105 I HN 0.168 nan 8.210 nan 0.000 0.438 106 D N 0.967 120.978 120.400 -0.648 0.000 2.149 106 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 106 D C 2.271 178.194 176.300 -0.628 0.000 0.972 106 D CA 1.041 54.729 54.000 -0.520 0.000 0.835 106 D CB -0.296 40.390 40.800 -0.191 0.000 0.966 106 D HN 0.239 nan 8.370 nan 0.000 0.476 107 F N 1.232 120.906 119.950 -0.460 0.000 2.250 107 F HA -0.178 4.348 4.527 -0.001 0.000 0.301 107 F C 2.225 177.932 175.800 -0.154 0.000 1.077 107 F CA 0.575 58.413 58.000 -0.270 0.000 1.348 107 F CB 0.093 38.983 39.000 -0.182 0.000 1.040 107 F HN -0.056 nan 8.300 nan 0.000 0.509 108 K N -0.025 120.405 120.400 0.050 0.000 2.147 108 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 108 K C 1.517 178.342 176.600 0.374 0.000 1.049 108 K CA 1.644 58.040 56.287 0.182 0.000 0.936 108 K CB -0.434 32.166 32.500 0.168 0.000 0.722 108 K HN 0.463 nan 8.250 nan 0.000 0.446 109 Y N 0.804 121.264 120.300 0.267 0.000 2.578 109 Y HA 0.185 4.735 4.550 0.000 0.000 0.297 109 Y C -0.151 175.898 175.900 0.248 0.000 1.176 109 Y CA -0.596 57.547 58.100 0.072 0.000 1.315 109 Y CB -0.797 37.369 38.460 -0.489 0.000 1.031 109 Y HN -0.292 nan 8.280 nan 0.000 0.524 110 K N 1.581 122.278 120.400 0.495 0.000 2.472 110 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 110 K C 1.282 178.102 176.600 0.366 0.000 1.028 110 K CA 0.990 57.557 56.287 0.468 0.000 1.045 110 K CB -0.008 32.602 32.500 0.184 0.000 0.902 110 K HN 0.675 nan 8.250 nan 0.000 0.478 111 G N 3.222 112.256 108.800 0.391 0.000 2.220 111 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.269 111 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.269 111 G C 0.728 175.807 174.900 0.297 0.000 0.977 111 G CA 0.604 45.863 45.100 0.266 0.000 0.634 111 G HN 0.653 nan 8.290 nan 0.000 0.539 112 K N 0.026 120.647 120.400 0.368 0.000 2.358 112 K HA 0.465 4.785 4.320 -0.000 0.000 0.197 112 K C 1.128 177.868 176.600 0.232 0.000 1.025 112 K CA 0.701 57.181 56.287 0.321 0.000 1.104 112 K CB 0.226 33.010 32.500 0.473 0.000 0.855 112 K HN 0.752 nan 8.250 nan 0.000 0.531 113 I N 0.000 120.650 120.570 0.133 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 113 I CB 0.000 37.762 38.000 -0.396 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494