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 1w2b_1_S DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.432 121.832 120.400 -0.000 0.000 2.353 2 K HA 0.199 4.519 4.320 0.000 0.000 0.195 2 K C -0.109 176.491 176.600 -0.001 0.000 1.031 2 K CA -0.314 55.973 56.287 -0.000 0.000 1.079 2 K CB 0.180 32.680 32.500 0.000 0.000 0.857 2 K HN 0.674 nan 8.250 nan 0.000 0.535 3 Q N 2.071 121.871 119.800 -0.001 0.000 2.293 3 Q HA 0.101 4.441 4.340 0.000 0.000 0.263 3 Q C -2.086 173.913 176.000 -0.001 0.000 1.002 3 Q CA -1.846 53.957 55.803 -0.001 0.000 0.910 3 Q CB 1.087 29.824 28.738 -0.001 0.000 1.185 3 Q HN -0.013 nan 8.270 nan 0.000 0.401 4 P HA -0.234 nan 4.420 nan 0.000 0.217 4 P C 0.413 177.712 177.300 -0.002 0.000 1.151 4 P CA 1.310 64.410 63.100 -0.002 0.000 0.849 4 P CB 0.331 32.031 31.700 -0.001 0.000 0.787 5 D N -0.771 119.628 120.400 -0.002 0.000 2.087 5 D HA -0.166 4.474 4.640 0.000 0.000 0.192 5 D C 1.870 178.168 176.300 -0.003 0.000 0.993 5 D CA 1.307 55.306 54.000 -0.002 0.000 0.828 5 D CB -0.267 40.532 40.800 -0.001 0.000 0.968 5 D HN 0.112 nan 8.370 nan 0.000 0.448 6 K N -0.033 120.365 120.400 -0.002 0.000 2.057 6 K HA -0.125 4.195 4.320 0.000 0.000 0.206 6 K C 2.208 178.806 176.600 -0.004 0.000 1.050 6 K CA 0.654 56.939 56.287 -0.003 0.000 0.935 6 K CB -0.046 32.453 32.500 -0.002 0.000 0.715 6 K HN 0.147 nan 8.250 nan 0.000 0.439 7 Q N 1.165 120.963 119.800 -0.004 0.000 1.967 7 Q HA -0.190 4.150 4.340 0.000 0.000 0.210 7 Q C 2.107 178.103 176.000 -0.007 0.000 1.005 7 Q CA 1.786 57.586 55.803 -0.005 0.000 0.862 7 Q CB -0.349 28.387 28.738 -0.004 0.000 0.939 7 Q HN 0.331 nan 8.270 nan 0.000 0.417 8 R N 0.599 121.096 120.500 -0.006 0.000 2.105 8 R HA -0.153 4.187 4.340 0.000 0.000 0.239 8 R C 2.386 178.682 176.300 -0.008 0.000 1.135 8 R CA 1.456 57.552 56.100 -0.007 0.000 0.967 8 R CB -0.341 29.956 30.300 -0.005 0.000 0.861 8 R HN 0.233 nan 8.270 nan 0.000 0.442 9 K N 1.277 121.673 120.400 -0.007 0.000 1.991 9 K HA -0.177 4.143 4.320 0.000 0.000 0.212 9 K C 2.162 178.757 176.600 -0.009 0.000 1.049 9 K CA 2.242 58.525 56.287 -0.007 0.000 0.932 9 K CB -0.081 32.416 32.500 -0.005 0.000 0.717 9 K HN 0.218 nan 8.250 nan 0.000 0.441 10 S N 0.564 116.258 115.700 -0.010 0.000 2.419 10 S HA -0.162 4.308 4.470 0.000 0.000 0.233 10 S C 1.878 176.466 174.600 -0.020 0.000 1.016 10 S CA 1.038 59.230 58.200 -0.013 0.000 0.974 10 S CB -0.289 62.904 63.200 -0.012 0.000 0.786 10 S HN 0.410 nan 8.310 nan 0.000 0.492 11 Q N 0.240 120.029 119.800 -0.019 0.000 2.369 11 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 11 Q C 2.253 178.239 176.000 -0.024 0.000 0.963 11 Q CA 0.555 56.345 55.803 -0.023 0.000 0.894 11 Q CB -0.017 28.710 28.738 -0.018 0.000 0.965 11 Q HN 0.524 nan 8.270 nan 0.000 0.475 12 R N -0.087 120.402 120.500 -0.019 0.000 2.225 12 R HA 0.137 4.477 4.340 0.000 0.000 0.194 12 R C 0.858 177.146 176.300 -0.020 0.000 0.957 12 R CA 0.171 56.260 56.100 -0.018 0.000 1.042 12 R CB 0.580 30.872 30.300 -0.013 0.000 1.004 12 R HN -0.019 nan 8.270 nan 0.000 0.509 13 R N 0.185 120.673 120.500 -0.019 0.000 2.609 13 R HA 0.315 4.655 4.340 0.000 0.000 0.326 13 R C -0.475 175.813 176.300 -0.020 0.000 1.090 13 R CA -0.255 55.835 56.100 -0.016 0.000 1.072 13 R CB 1.397 31.691 30.300 -0.010 0.000 1.330 13 R HN -0.016 nan 8.270 nan 0.000 0.572 14 A N 2.275 125.075 122.820 -0.034 0.000 2.401 14 A HA 0.391 4.711 4.320 0.000 0.000 0.259 14 A C -2.203 175.351 177.584 -0.049 0.000 1.103 14 A CA -1.355 50.653 52.037 -0.049 0.000 0.789 14 A CB 0.189 19.144 19.000 -0.075 0.000 1.035 14 A HN -0.015 nan 8.150 nan 0.000 0.491 15 P HA 0.193 nan 4.420 nan 0.000 0.276 15 P C 1.190 178.485 177.300 -0.008 0.000 1.230 15 P CA -0.413 62.699 63.100 0.021 0.000 0.776 15 P CB 0.623 32.391 31.700 0.114 0.000 0.888 16 L N 2.378 123.603 121.223 0.003 0.000 2.252 16 L HA -0.380 3.960 4.340 0.000 0.000 0.246 16 L C 2.561 179.330 176.870 -0.168 0.000 1.123 16 L CA 2.305 57.109 54.840 -0.061 0.000 0.844 16 L CB -1.190 40.863 42.059 -0.011 0.000 0.970 16 L HN 0.736 nan 8.230 nan 0.000 0.440 17 H N -0.502 118.486 119.070 -0.137 0.000 2.520 17 H HA -0.199 4.357 4.556 0.000 0.000 0.295 17 H C 1.696 177.026 175.328 0.004 0.000 1.096 17 H CA 1.988 58.004 56.048 -0.053 0.000 1.249 17 H CB -0.533 29.294 29.762 0.107 0.000 1.365 17 H HN 0.613 nan 8.280 nan 0.000 0.556 18 E N 0.538 120.354 120.200 -0.640 0.000 2.318 18 E HA 0.049 4.399 4.350 0.000 0.000 0.193 18 E C 2.081 178.546 176.600 -0.224 0.000 0.998 18 E CA -0.192 55.935 56.400 -0.456 0.000 0.859 18 E CB 0.229 29.672 29.700 -0.430 0.000 0.812 18 E HN 0.458 nan 8.360 nan 0.000 0.492 19 R N 0.090 120.440 120.500 -0.249 0.000 2.316 19 R HA -0.041 4.299 4.340 0.000 0.000 0.202 19 R C 1.683 177.899 176.300 -0.141 0.000 1.029 19 R CA 0.361 56.354 56.100 -0.179 0.000 1.018 19 R CB -0.042 30.151 30.300 -0.179 0.000 0.888 19 R HN 0.278 nan 8.270 nan 0.000 0.471 20 H N 1.816 120.856 119.070 -0.051 0.000 2.290 20 H HA -0.145 4.411 4.556 0.000 0.000 0.298 20 H C 1.897 177.205 175.328 -0.032 0.000 1.087 20 H CA 1.726 57.756 56.048 -0.030 0.000 1.291 20 H CB -0.059 29.691 29.762 -0.019 0.000 1.369 20 H HN 0.271 nan 8.280 nan 0.000 0.492 21 K N 1.066 121.518 120.400 0.087 0.000 2.286 21 K HA -0.187 4.133 4.320 0.000 0.000 0.203 21 K C 1.629 178.237 176.600 0.012 0.000 1.045 21 K CA 1.556 57.863 56.287 0.034 0.000 0.935 21 K CB -0.227 32.278 32.500 0.008 0.000 0.737 21 K HN 0.373 nan 8.250 nan 0.000 0.460 22 Q N 1.041 120.841 119.800 -0.001 0.000 2.451 22 Q HA 0.006 4.346 4.340 0.000 0.000 0.206 22 Q C 1.116 177.116 176.000 -0.000 0.000 0.947 22 Q CA 0.782 56.579 55.803 -0.009 0.000 0.937 22 Q CB 0.628 29.351 28.738 -0.025 0.000 1.025 22 Q HN 0.398 nan 8.270 nan 0.000 0.511 23 V N -2.395 117.527 119.914 0.013 0.000 2.982 23 V HA 0.352 4.472 4.120 0.000 0.000 0.368 23 V C 0.056 176.161 176.094 0.017 0.000 1.350 23 V CA -0.569 61.741 62.300 0.016 0.000 1.251 23 V CB -0.229 31.609 31.823 0.025 0.000 1.284 23 V HN 0.047 nan 8.190 nan 0.000 0.533 24 R N 1.123 121.631 120.500 0.013 0.000 2.549 24 R HA 0.905 5.245 4.340 0.000 0.000 0.267 24 R C -0.118 176.182 176.300 0.000 0.000 1.045 24 R CA 0.340 56.443 56.100 0.006 0.000 1.115 24 R CB 1.666 31.969 30.300 0.006 0.000 1.121 24 R HN 0.586 nan 8.270 nan 0.000 0.543 25 A N 0.184 123.001 122.820 -0.005 0.000 2.606 25 A HA 0.369 4.689 4.320 0.000 0.000 0.293 25 A C -0.861 176.719 177.584 -0.008 0.000 1.082 25 A CA -0.618 51.416 52.037 -0.005 0.000 0.685 25 A CB 1.852 20.849 19.000 -0.007 0.000 1.284 25 A HN 0.532 nan 8.150 nan 0.000 0.408 26 T N 1.615 116.167 114.554 -0.004 0.000 2.870 26 T HA 0.477 4.827 4.350 0.000 0.000 0.300 26 T C 0.109 174.806 174.700 -0.006 0.000 0.989 26 T CA -0.038 62.060 62.100 -0.002 0.000 1.139 26 T CB -0.723 68.146 68.868 0.003 0.000 0.920 26 T HN 0.421 nan 8.240 nan 0.000 0.537 27 L N 4.524 125.743 121.223 -0.007 0.000 2.436 27 L HA 0.314 4.654 4.340 0.000 0.000 0.265 27 L C 1.431 178.303 176.870 0.004 0.000 1.168 27 L CA -0.815 54.019 54.840 -0.010 0.000 0.815 27 L CB 0.750 42.802 42.059 -0.012 0.000 1.109 27 L HN 0.802 nan 8.230 nan 0.000 0.462 28 S N 1.420 117.123 115.700 0.004 0.000 2.598 28 S HA 0.146 4.616 4.470 0.000 0.000 0.256 28 S C 1.128 175.742 174.600 0.022 0.000 1.350 28 S CA -0.072 58.136 58.200 0.012 0.000 0.984 28 S CB 1.050 64.257 63.200 0.013 0.000 0.930 28 S HN 0.707 nan 8.310 nan 0.000 0.577 29 A N 1.223 124.056 122.820 0.022 0.000 1.851 29 A HA -0.128 4.192 4.320 0.000 0.000 0.216 29 A C 1.941 179.546 177.584 0.036 0.000 1.195 29 A CA 1.797 53.849 52.037 0.025 0.000 0.622 29 A CB -1.467 17.545 19.000 0.020 0.000 0.831 29 A HN 0.942 nan 8.150 nan 0.000 0.444 30 D N 0.009 120.431 120.400 0.037 0.000 2.157 30 D HA -0.204 4.436 4.640 0.000 0.000 0.191 30 D C 1.974 178.322 176.300 0.081 0.000 1.004 30 D CA 1.713 55.742 54.000 0.049 0.000 0.854 30 D CB -0.397 40.431 40.800 0.046 0.000 0.936 30 D HN 0.471 nan 8.370 nan 0.000 0.446 31 L N 0.429 121.702 121.223 0.084 0.000 2.017 31 L HA -0.146 4.194 4.340 0.000 0.000 0.208 31 L C 2.726 179.686 176.870 0.152 0.000 1.073 31 L CA 1.143 56.059 54.840 0.127 0.000 0.745 31 L CB -0.313 41.768 42.059 0.036 0.000 0.894 31 L HN -0.066 nan 8.230 nan 0.000 0.432 32 R N -0.219 120.332 120.500 0.085 0.000 2.127 32 R HA -0.226 4.114 4.340 0.000 0.000 0.238 32 R C 2.199 178.551 176.300 0.085 0.000 1.134 32 R CA 1.579 57.725 56.100 0.077 0.000 0.975 32 R CB -0.271 30.056 30.300 0.045 0.000 0.865 32 R HN 0.313 nan 8.270 nan 0.000 0.447 33 E N 1.262 121.505 120.200 0.072 0.000 2.028 33 E HA -0.195 4.155 4.350 0.000 0.000 0.190 33 E C 1.719 178.343 176.600 0.039 0.000 0.984 33 E CA 1.402 57.830 56.400 0.046 0.000 0.800 33 E CB -0.034 29.686 29.700 0.033 0.000 0.758 33 E HN 0.272 nan 8.360 nan 0.000 0.448 34 E N -1.797 118.446 120.200 0.071 0.000 2.268 34 E HA -0.165 4.185 4.350 0.000 0.000 0.195 34 E C 0.537 177.010 176.600 -0.212 0.000 0.995 34 E CA 0.835 57.216 56.400 -0.032 0.000 0.836 34 E CB 0.080 29.811 29.700 0.052 0.000 0.763 34 E HN 0.414 nan 8.360 nan 0.000 0.491 35 Y N -1.734 118.566 120.300 -0.001 0.000 2.499 35 Y HA 0.296 4.846 4.550 0.000 0.000 0.253 35 Y C 1.029 176.928 175.900 -0.001 0.000 1.105 35 Y CA 0.227 58.326 58.100 -0.001 0.000 1.240 35 Y CB 1.563 40.022 38.460 -0.002 0.000 1.289 35 Y HN 0.063 nan 8.280 nan 0.000 0.534 36 G N 1.351 110.218 108.800 0.112 0.000 2.246 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 36 G C -0.203 174.737 174.900 0.067 0.000 1.055 36 G CA 0.271 45.410 45.100 0.066 0.000 0.851 36 G HN 0.388 nan 8.290 nan 0.000 0.500 37 Q N -2.268 117.578 119.800 0.078 0.000 2.501 37 Q HA 0.618 4.958 4.340 0.000 0.000 0.288 37 Q C 0.936 176.959 176.000 0.039 0.000 1.051 37 Q CA -0.928 54.906 55.803 0.051 0.000 0.788 37 Q CB 1.441 30.208 28.738 0.048 0.000 1.469 37 Q HN 0.173 nan 8.270 nan 0.000 0.416 38 R N 0.248 120.762 120.500 0.024 0.000 2.175 38 R HA 0.113 4.453 4.340 0.000 0.000 0.202 38 R C 0.124 176.429 176.300 0.009 0.000 1.018 38 R CA 0.881 56.991 56.100 0.017 0.000 1.029 38 R CB 0.514 30.822 30.300 0.014 0.000 0.959 38 R HN 0.669 nan 8.270 nan 0.000 0.480 39 N N -0.795 117.907 118.700 0.003 0.000 3.229 39 N HA 0.360 5.100 4.740 0.000 0.000 0.315 39 N C -1.518 173.981 175.510 -0.018 0.000 1.520 39 N CA -0.674 52.372 53.050 -0.007 0.000 0.769 39 N CB 1.984 40.469 38.487 -0.003 0.000 1.766 39 N HN -0.056 nan 8.380 nan 0.000 0.618 40 V N -0.898 119.001 119.914 -0.025 0.000 3.258 40 V HA 0.414 4.534 4.120 0.000 0.000 0.299 40 V C -1.295 174.783 176.094 -0.026 0.000 1.376 40 V CA -0.971 61.306 62.300 -0.038 0.000 1.063 40 V CB 2.571 34.352 31.823 -0.071 0.000 1.103 40 V HN 0.789 nan 8.190 nan 0.000 0.451 41 R N 2.575 123.058 120.500 -0.029 0.000 2.235 41 R HA 0.522 4.862 4.340 0.000 0.000 0.338 41 R C -0.926 175.366 176.300 -0.014 0.000 1.087 41 R CA -0.326 55.769 56.100 -0.009 0.000 0.948 41 R CB 0.701 30.997 30.300 -0.008 0.000 1.099 41 R HN 0.674 nan 8.270 nan 0.000 0.483 42 V N 4.934 124.843 119.914 -0.008 0.000 2.726 42 V HA -0.150 3.970 4.120 0.000 0.000 0.304 42 V C 0.581 176.672 176.094 -0.006 0.000 1.115 42 V CA 0.772 63.065 62.300 -0.011 0.000 1.264 42 V CB -0.053 31.767 31.823 -0.005 0.000 0.867 42 V HN 0.793 nan 8.190 nan 0.000 0.498 43 N N 2.906 121.596 118.700 -0.017 0.000 2.370 43 N HA 0.443 5.183 4.740 0.000 0.000 0.303 43 N C 0.728 176.231 175.510 -0.011 0.000 1.103 43 N CA -0.117 52.925 53.050 -0.014 0.000 0.848 43 N CB 2.042 40.514 38.487 -0.025 0.000 1.235 43 N HN 0.740 nan 8.380 nan 0.000 0.496 44 A N 1.028 123.842 122.820 -0.009 0.000 2.276 44 A HA 0.031 4.351 4.320 0.000 0.000 0.205 44 A C 1.434 179.013 177.584 -0.009 0.000 1.234 44 A CA 1.381 53.412 52.037 -0.010 0.000 0.797 44 A CB -0.632 18.359 19.000 -0.015 0.000 0.769 44 A HN 0.760 nan 8.150 nan 0.000 0.491 45 G N -1.469 107.324 108.800 -0.012 0.000 2.728 45 G HA2 0.137 4.097 3.960 0.000 0.000 0.203 45 G HA3 0.137 4.097 3.960 0.000 0.000 0.203 45 G C 0.086 174.977 174.900 -0.015 0.000 1.073 45 G CA -0.059 45.034 45.100 -0.012 0.000 0.778 45 G HN 0.396 nan 8.290 nan 0.000 0.553 46 D N 1.131 121.519 120.400 -0.020 0.000 2.378 46 D HA 0.280 4.920 4.640 0.000 0.000 0.238 46 D C -0.025 176.266 176.300 -0.015 0.000 1.180 46 D CA 0.810 54.796 54.000 -0.024 0.000 0.895 46 D CB 1.085 41.866 40.800 -0.031 0.000 1.192 46 D HN -0.087 nan 8.370 nan 0.000 0.438 47 T N 0.308 114.853 114.554 -0.015 0.000 2.925 47 T HA 0.576 4.926 4.350 0.000 0.000 0.285 47 T C -0.343 174.352 174.700 -0.009 0.000 1.021 47 T CA -0.543 61.552 62.100 -0.008 0.000 1.042 47 T CB 1.725 70.591 68.868 -0.005 0.000 1.037 47 T HN 0.066 nan 8.240 nan 0.000 0.481 48 V N 1.704 121.616 119.914 -0.004 0.000 3.242 48 V HA 0.460 4.580 4.120 0.000 0.000 0.298 48 V C -1.602 174.495 176.094 0.005 0.000 1.352 48 V CA -1.037 61.262 62.300 -0.003 0.000 1.052 48 V CB 2.582 34.401 31.823 -0.006 0.000 1.101 48 V HN 1.014 nan 8.190 nan 0.000 0.446 49 E N 2.203 122.408 120.200 0.008 0.000 2.176 49 E HA 0.673 5.023 4.350 0.000 0.000 0.267 49 E C -1.175 175.438 176.600 0.022 0.000 0.893 49 E CA -0.730 55.681 56.400 0.017 0.000 0.761 49 E CB 2.030 31.740 29.700 0.016 0.000 1.133 49 E HN 0.315 nan 8.360 nan 0.000 0.409 50 V N 4.980 124.915 119.914 0.035 0.000 2.540 50 V HA -0.053 4.067 4.120 0.000 0.000 0.297 50 V C 0.926 177.047 176.094 0.045 0.000 1.024 50 V CA 0.361 62.690 62.300 0.049 0.000 1.105 50 V CB 0.255 32.135 31.823 0.094 0.000 0.938 50 V HN 0.821 nan 8.190 nan 0.000 0.482 51 L N 3.771 125.017 121.223 0.038 0.000 2.642 51 L HA 0.282 4.622 4.340 0.000 0.000 0.233 51 L C 1.980 178.869 176.870 0.032 0.000 1.077 51 L CA 0.153 55.012 54.840 0.030 0.000 0.879 51 L CB 0.058 42.130 42.059 0.021 0.000 1.151 51 L HN 0.581 nan 8.230 nan 0.000 0.495 52 R N -0.239 120.285 120.500 0.041 0.000 2.622 52 R HA 0.255 4.595 4.340 0.000 0.000 0.180 52 R C 1.109 177.442 176.300 0.056 0.000 0.813 52 R CA 0.671 56.794 56.100 0.039 0.000 1.049 52 R CB -0.335 29.983 30.300 0.030 0.000 1.438 52 R HN 0.184 nan 8.270 nan 0.000 0.636 53 G N 1.568 110.420 108.800 0.086 0.000 2.492 53 G HA2 -0.177 3.783 3.960 0.000 0.000 0.308 53 G HA3 -0.177 3.783 3.960 0.000 0.000 0.308 53 G C 0.307 175.280 174.900 0.121 0.000 1.323 53 G CA 0.149 45.330 45.100 0.134 0.000 1.132 53 G HN 0.089 nan 8.290 nan 0.000 0.630 54 D N -0.947 119.537 120.400 0.141 0.000 2.348 54 D HA -0.004 4.636 4.640 0.000 0.000 0.216 54 D C 1.635 177.792 176.300 -0.239 0.000 0.970 54 D CA 0.644 54.595 54.000 -0.082 0.000 0.889 54 D CB -0.022 40.664 40.800 -0.190 0.000 0.912 54 D HN 0.256 nan 8.370 nan 0.000 0.524 55 F N 0.514 120.458 119.950 -0.011 0.000 2.660 55 F HA 0.343 4.870 4.527 0.000 0.000 0.302 55 F C 1.098 176.894 175.800 -0.008 0.000 1.103 55 F CA -0.684 57.309 58.000 -0.011 0.000 1.340 55 F CB -0.440 38.552 39.000 -0.014 0.000 1.048 55 F HN -0.239 nan 8.300 nan 0.000 0.551 56 A N 0.509 123.398 122.820 0.115 0.000 2.566 56 A HA 0.394 4.714 4.320 0.000 0.000 0.245 56 A C 1.458 179.070 177.584 0.048 0.000 1.056 56 A CA 1.171 53.250 52.037 0.070 0.000 0.757 56 A CB -0.752 18.272 19.000 0.039 0.000 0.979 56 A HN 0.883 nan 8.150 nan 0.000 0.508 57 G N 1.913 110.742 108.800 0.049 0.000 2.604 57 G HA2 -0.181 3.779 3.960 0.000 0.000 0.205 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.205 57 G C 0.221 175.148 174.900 0.044 0.000 1.186 57 G CA 0.136 45.257 45.100 0.035 0.000 0.753 57 G HN 0.848 nan 8.290 nan 0.000 0.526 58 E N 1.539 121.779 120.200 0.067 0.000 2.436 58 E HA 0.415 4.765 4.350 0.000 0.000 0.262 58 E C -0.054 176.581 176.600 0.059 0.000 1.063 58 E CA 0.596 57.040 56.400 0.073 0.000 0.944 58 E CB 0.568 30.342 29.700 0.124 0.000 0.950 58 E HN 0.534 nan 8.360 nan 0.000 0.444 59 E N -0.302 119.924 120.200 0.044 0.000 2.256 59 E HA 0.621 4.971 4.350 0.000 0.000 0.267 59 E C -0.504 176.111 176.600 0.024 0.000 0.892 59 E CA -0.695 55.722 56.400 0.029 0.000 0.775 59 E CB 2.082 31.795 29.700 0.021 0.000 1.207 59 E HN 0.555 nan 8.360 nan 0.000 0.420 60 G N 0.960 109.768 108.800 0.013 0.000 2.600 60 G HA2 0.246 4.206 3.960 0.000 0.000 0.293 60 G HA3 0.246 4.206 3.960 0.000 0.000 0.293 60 G C -1.617 173.284 174.900 0.002 0.000 1.408 60 G CA -0.663 44.442 45.100 0.008 0.000 0.782 60 G HN 0.463 nan 8.290 nan 0.000 0.482 61 E N 0.142 120.344 120.200 0.002 0.000 2.156 61 E HA 0.462 4.812 4.350 0.000 0.000 0.279 61 E C -0.276 176.325 176.600 0.003 0.000 0.965 61 E CA -0.641 55.760 56.400 0.001 0.000 0.789 61 E CB 1.602 31.304 29.700 0.003 0.000 1.098 61 E HN 0.227 nan 8.360 nan 0.000 0.397 62 V N 7.226 127.141 119.914 0.001 0.000 2.441 62 V HA -0.092 4.028 4.120 0.000 0.000 0.279 62 V C 1.374 177.475 176.094 0.012 0.000 0.990 62 V CA 0.160 62.464 62.300 0.007 0.000 1.116 62 V CB -0.220 31.604 31.823 0.001 0.000 0.977 62 V HN 0.802 nan 8.190 nan 0.000 0.470 63 I N 2.967 123.556 120.570 0.030 0.000 2.480 63 I HA 0.083 4.253 4.170 0.000 0.000 0.251 63 I C 0.979 177.096 176.117 -0.000 0.000 1.124 63 I CA 1.052 62.368 61.300 0.028 0.000 1.444 63 I CB -0.617 37.417 38.000 0.057 0.000 1.098 63 I HN 0.751 nan 8.210 nan 0.000 0.428 64 N N -0.613 118.083 118.700 -0.007 0.000 2.396 64 N HA 0.458 5.198 4.740 0.000 0.000 0.275 64 N C -1.530 173.934 175.510 -0.078 0.000 1.218 64 N CA -0.335 52.651 53.050 -0.107 0.000 0.812 64 N CB 2.467 40.756 38.487 -0.329 0.000 1.592 64 N HN -0.259 nan 8.380 nan 0.000 0.480 65 V N 1.808 121.674 119.914 -0.079 0.000 2.445 65 V HA 0.329 4.449 4.120 0.000 0.000 0.283 65 V C -1.085 174.979 176.094 -0.049 0.000 1.014 65 V CA -0.850 61.427 62.300 -0.039 0.000 0.852 65 V CB 1.214 33.033 31.823 -0.007 0.000 1.021 65 V HN 0.680 nan 8.190 nan 0.000 0.435 66 D N 3.823 124.192 120.400 -0.052 0.000 2.274 66 D HA 0.382 5.022 4.640 0.000 0.000 0.239 66 D C 0.790 177.069 176.300 -0.035 0.000 1.104 66 D CA -0.216 53.754 54.000 -0.050 0.000 0.840 66 D CB 2.020 42.789 40.800 -0.052 0.000 1.100 66 D HN 0.395 nan 8.370 nan 0.000 0.477 67 L N 2.910 124.105 121.223 -0.047 0.000 2.162 67 L HA -0.046 4.294 4.340 0.000 0.000 0.205 67 L C 2.106 178.939 176.870 -0.062 0.000 1.086 67 L CA 0.361 55.161 54.840 -0.068 0.000 0.778 67 L CB -0.140 41.849 42.059 -0.118 0.000 0.928 67 L HN 0.485 nan 8.230 nan 0.000 0.446 68 D N 1.083 121.453 120.400 -0.050 0.000 2.087 68 D HA -0.212 4.428 4.640 0.000 0.000 0.192 68 D C 1.752 178.034 176.300 -0.030 0.000 0.993 68 D CA 1.459 55.436 54.000 -0.039 0.000 0.828 68 D CB 0.206 40.989 40.800 -0.030 0.000 0.968 68 D HN 0.228 nan 8.370 nan 0.000 0.448 69 K N -0.042 120.345 120.400 -0.021 0.000 2.444 69 K HA 0.237 4.557 4.320 0.000 0.000 0.193 69 K C 0.524 177.118 176.600 -0.010 0.000 1.024 69 K CA 0.440 56.720 56.287 -0.011 0.000 1.077 69 K CB 0.347 32.848 32.500 0.001 0.000 0.833 69 K HN 0.175 nan 8.250 nan 0.000 0.517 70 A N 1.140 123.949 122.820 -0.018 0.000 2.203 70 A HA -0.151 4.169 4.320 0.000 0.000 0.279 70 A C -0.209 177.375 177.584 -0.001 0.000 1.396 70 A CA 0.523 52.551 52.037 -0.015 0.000 0.747 70 A CB -1.690 17.299 19.000 -0.019 0.000 1.151 70 A HN 0.076 nan 8.150 nan 0.000 0.345 71 V N 1.447 121.366 119.914 0.009 0.000 3.147 71 V HA 0.775 4.895 4.120 0.000 0.000 0.306 71 V C 0.074 176.198 176.094 0.050 0.000 1.209 71 V CA -0.161 62.156 62.300 0.027 0.000 1.023 71 V CB 2.361 34.207 31.823 0.039 0.000 1.059 71 V HN 1.185 nan 8.190 nan 0.000 0.435 72 I N -0.763 119.845 120.570 0.064 0.000 2.646 72 I HA 0.748 4.918 4.170 0.000 0.000 0.299 72 I C -1.053 175.164 176.117 0.168 0.000 1.036 72 I CA -0.657 60.696 61.300 0.089 0.000 1.074 72 I CB 2.205 40.225 38.000 0.034 0.000 1.258 72 I HN 0.567 nan 8.210 nan 0.000 0.430 73 H N 4.136 123.174 119.070 -0.052 0.000 2.519 73 H HA 0.667 5.223 4.556 0.000 0.000 0.316 73 H C -0.633 174.657 175.328 -0.064 0.000 1.065 73 H CA -0.526 55.483 56.048 -0.065 0.000 1.264 73 H CB 1.782 31.514 29.762 -0.050 0.000 1.413 73 H HN 0.445 nan 8.280 nan 0.000 0.465 74 V N 2.769 122.674 119.914 -0.016 0.000 2.667 74 V HA 0.160 4.280 4.120 0.000 0.000 0.308 74 V C 0.435 176.504 176.094 -0.042 0.000 1.048 74 V CA -1.143 61.140 62.300 -0.028 0.000 0.928 74 V CB 2.044 33.834 31.823 -0.056 0.000 1.004 74 V HN 0.738 nan 8.190 nan 0.000 0.444 75 E N 2.567 122.758 120.200 -0.015 0.000 2.417 75 E HA 0.043 4.393 4.350 0.000 0.000 0.261 75 E C 0.112 176.705 176.600 -0.013 0.000 1.000 75 E CA 0.502 56.896 56.400 -0.009 0.000 0.919 75 E CB 0.151 29.853 29.700 0.004 0.000 0.955 75 E HN 0.742 nan 8.360 nan 0.000 0.455 76 D N 1.828 122.221 120.400 -0.011 0.000 2.911 76 D HA -0.162 4.478 4.640 0.000 0.000 0.199 76 D C -0.547 175.764 176.300 0.019 0.000 1.041 76 D CA 0.860 54.869 54.000 0.014 0.000 1.013 76 D CB -0.881 39.941 40.800 0.037 0.000 1.093 76 D HN 0.260 nan 8.370 nan 0.000 0.431 77 V N 2.257 122.112 119.914 -0.098 0.000 2.162 77 V HA 0.275 4.395 4.120 0.000 0.000 0.255 77 V C 0.952 176.832 176.094 -0.357 0.000 1.304 77 V CA 0.646 62.737 62.300 -0.349 0.000 1.198 77 V CB 0.474 31.958 31.823 -0.565 0.000 1.333 77 V HN 0.280 nan 8.190 nan 0.000 0.493 78 T N 1.395 115.904 114.554 -0.076 0.000 2.930 78 T HA 0.821 5.171 4.350 0.000 0.000 0.290 78 T C -0.690 174.067 174.700 0.096 0.000 1.052 78 T CA -0.834 61.242 62.100 -0.039 0.000 1.017 78 T CB 2.147 71.009 68.868 -0.010 0.000 1.137 78 T HN 0.151 nan 8.240 nan 0.000 0.511 79 L N 0.927 122.177 121.223 0.044 0.000 2.334 79 L HA 0.601 4.941 4.340 0.000 0.000 0.273 79 L C -0.063 176.833 176.870 0.043 0.000 1.013 79 L CA -1.090 53.794 54.840 0.073 0.000 0.816 79 L CB 1.876 43.962 42.059 0.045 0.000 1.278 79 L HN 0.761 nan 8.230 nan 0.000 0.431 80 E N 3.311 123.538 120.200 0.044 0.000 2.052 80 E HA 0.174 4.524 4.350 0.000 0.000 0.283 80 E C -0.711 175.900 176.600 0.019 0.000 1.071 80 E CA -0.173 56.244 56.400 0.027 0.000 0.851 80 E CB 0.501 30.215 29.700 0.024 0.000 1.066 80 E HN 0.259 nan 8.360 nan 0.000 0.396 81 K N 2.212 122.620 120.400 0.014 0.000 2.118 81 K HA 0.156 4.476 4.320 0.000 0.000 0.240 81 K C 0.931 177.537 176.600 0.009 0.000 1.035 81 K CA -0.013 56.281 56.287 0.011 0.000 0.899 81 K CB 0.611 33.117 32.500 0.009 0.000 1.085 81 K HN 0.473 nan 8.250 nan 0.000 0.498 82 T N 0.903 115.461 114.554 0.008 0.000 2.951 82 T HA -0.113 4.237 4.350 0.000 0.000 0.268 82 T C 0.902 175.605 174.700 0.006 0.000 1.073 82 T CA 1.541 63.645 62.100 0.006 0.000 1.134 82 T CB -0.276 68.596 68.868 0.005 0.000 0.884 82 T HN 0.660 nan 8.240 nan 0.000 0.479 83 D N 0.341 120.745 120.400 0.006 0.000 2.336 83 D HA 0.264 4.904 4.640 0.000 0.000 0.229 83 D C 1.520 177.824 176.300 0.006 0.000 1.061 83 D CA 0.591 54.595 54.000 0.006 0.000 0.875 83 D CB -0.597 40.206 40.800 0.006 0.000 0.904 83 D HN 0.386 nan 8.370 nan 0.000 0.525 84 G N 0.084 108.888 108.800 0.007 0.000 2.217 84 G HA2 -0.344 3.616 3.960 0.000 0.000 0.246 84 G HA3 -0.344 3.616 3.960 0.000 0.000 0.246 84 G C 0.129 175.035 174.900 0.009 0.000 0.990 84 G CA 0.147 45.252 45.100 0.008 0.000 0.627 84 G HN 0.615 nan 8.290 nan 0.000 0.522 85 E N 0.896 121.101 120.200 0.009 0.000 2.404 85 E HA 0.438 4.788 4.350 0.000 0.000 0.261 85 E C -0.120 176.486 176.600 0.010 0.000 1.074 85 E CA -0.146 56.260 56.400 0.009 0.000 0.917 85 E CB 0.336 30.041 29.700 0.009 0.000 0.965 85 E HN 0.362 nan 8.360 nan 0.000 0.433 86 E N 3.342 123.549 120.200 0.010 0.000 2.114 86 E HA 0.247 4.597 4.350 0.000 0.000 0.266 86 E C -0.956 175.645 176.600 0.001 0.000 0.896 86 E CA -0.806 55.600 56.400 0.010 0.000 0.750 86 E CB 1.176 30.885 29.700 0.014 0.000 1.121 86 E HN 0.402 nan 8.360 nan 0.000 0.413 87 V N 2.236 122.146 119.914 -0.007 0.000 2.834 87 V HA 0.696 4.816 4.120 0.000 0.000 0.313 87 V C -2.363 173.684 176.094 -0.078 0.000 1.060 87 V CA -2.408 59.876 62.300 -0.026 0.000 0.989 87 V CB 1.245 33.057 31.823 -0.019 0.000 1.041 87 V HN 0.557 nan 8.190 nan 0.000 0.459 88 P HA 0.269 nan 4.420 nan 0.000 0.281 88 P C -0.977 176.092 177.300 -0.385 0.000 1.252 88 P CA -0.336 62.573 63.100 -0.318 0.000 0.778 88 P CB 1.175 32.571 31.700 -0.506 0.000 0.895 89 R N 5.682 125.952 120.500 -0.383 0.000 2.196 89 R HA 0.382 4.723 4.340 0.000 0.000 0.340 89 R C -2.464 173.627 176.300 -0.349 0.000 1.043 89 R CA -2.606 53.294 56.100 -0.333 0.000 0.883 89 R CB -0.887 29.180 30.300 -0.387 0.000 1.078 89 R HN 0.297 nan 8.270 nan 0.000 0.462 90 P HA 0.028 nan 4.420 nan 0.000 0.262 90 P C -0.810 176.429 177.300 -0.102 0.000 1.199 90 P CA 0.295 63.312 63.100 -0.138 0.000 0.763 90 P CB 0.517 32.191 31.700 -0.043 0.000 0.790 91 L N 2.717 123.891 121.223 -0.082 0.000 2.334 91 L HA 0.457 4.797 4.340 0.000 0.000 0.270 91 L C 0.535 177.393 176.870 -0.021 0.000 1.018 91 L CA -0.755 54.049 54.840 -0.061 0.000 0.811 91 L CB 1.447 43.458 42.059 -0.080 0.000 1.271 91 L HN 0.280 nan 8.230 nan 0.000 0.443 92 D N 0.186 120.579 120.400 -0.012 0.000 2.280 92 D HA 0.078 4.718 4.640 0.000 0.000 0.236 92 D C 1.124 177.423 176.300 -0.001 0.000 1.082 92 D CA -0.197 53.802 54.000 -0.003 0.000 0.834 92 D CB 1.935 42.735 40.800 0.001 0.000 1.100 92 D HN 0.715 nan 8.370 nan 0.000 0.486 93 T N 0.797 115.351 114.554 0.000 0.000 2.751 93 T HA -0.256 4.094 4.350 0.000 0.000 0.268 93 T C 1.767 176.468 174.700 0.002 0.000 1.045 93 T CA 1.706 63.806 62.100 0.001 0.000 1.142 93 T CB -0.230 68.640 68.868 0.002 0.000 0.851 93 T HN 0.263 nan 8.240 nan 0.000 0.474 94 S N 1.306 117.008 115.700 0.003 0.000 2.507 94 S HA -0.014 4.456 4.470 0.000 0.000 0.235 94 S C 1.378 175.982 174.600 0.007 0.000 0.988 94 S CA 0.475 58.677 58.200 0.004 0.000 0.944 94 S CB -0.607 62.595 63.200 0.004 0.000 0.762 94 S HN 0.565 nan 8.310 nan 0.000 0.526 95 N N 0.662 119.367 118.700 0.008 0.000 2.238 95 N HA 0.254 4.994 4.740 0.000 0.000 0.222 95 N C -0.891 174.628 175.510 0.014 0.000 1.133 95 N CA 0.107 53.165 53.050 0.014 0.000 0.854 95 N CB 1.313 39.812 38.487 0.020 0.000 1.041 95 N HN 0.151 nan 8.380 nan 0.000 0.510 96 V N 0.373 120.292 119.914 0.008 0.000 2.925 96 V HA 0.435 4.555 4.120 0.000 0.000 0.311 96 V C -0.692 175.404 176.094 0.004 0.000 1.104 96 V CA -0.898 61.406 62.300 0.007 0.000 0.954 96 V CB 3.536 35.359 31.823 0.001 0.000 1.022 96 V HN 0.018 nan 8.190 nan 0.000 0.427 97 R N 2.847 123.350 120.500 0.004 0.000 2.621 97 R HA 0.717 5.057 4.340 0.000 0.000 0.292 97 R C -1.765 174.533 176.300 -0.003 0.000 0.969 97 R CA -0.474 55.626 56.100 0.001 0.000 0.887 97 R CB 2.130 32.433 30.300 0.005 0.000 1.180 97 R HN 0.502 nan 8.270 nan 0.000 0.450 98 V N 4.313 124.220 119.914 -0.011 0.000 2.408 98 V HA 0.094 4.214 4.120 0.000 0.000 0.267 98 V C 1.366 177.451 176.094 -0.016 0.000 1.047 98 V CA -0.083 62.206 62.300 -0.019 0.000 0.937 98 V CB 0.963 32.765 31.823 -0.035 0.000 0.999 98 V HN 1.034 nan 8.190 nan 0.000 0.472 99 T N 0.124 114.672 114.554 -0.010 0.000 3.009 99 T HA 0.071 4.421 4.350 0.000 0.000 0.258 99 T C 0.444 175.139 174.700 -0.009 0.000 1.063 99 T CA 0.378 62.476 62.100 -0.004 0.000 1.139 99 T CB 0.374 69.243 68.868 0.002 0.000 0.890 99 T HN 0.606 nan 8.240 nan 0.000 0.471 100 D N -0.058 120.332 120.400 -0.017 0.000 2.756 100 D HA 0.478 5.118 4.640 0.000 0.000 0.226 100 D C -1.482 174.794 176.300 -0.040 0.000 1.186 100 D CA -0.617 53.370 54.000 -0.022 0.000 0.845 100 D CB 2.459 43.254 40.800 -0.008 0.000 1.610 100 D HN 0.162 nan 8.370 nan 0.000 0.465 101 L N 1.986 123.174 121.223 -0.058 0.000 2.329 101 L HA 0.347 4.687 4.340 0.000 0.000 0.279 101 L C 0.326 177.166 176.870 -0.050 0.000 1.014 101 L CA -0.901 53.893 54.840 -0.077 0.000 0.814 101 L CB 1.855 43.824 42.059 -0.150 0.000 1.257 101 L HN 0.301 nan 8.230 nan 0.000 0.424 102 D N 3.761 124.136 120.400 -0.042 0.000 2.312 102 D HA 0.218 4.858 4.640 0.000 0.000 0.252 102 D C -0.231 176.051 176.300 -0.029 0.000 1.150 102 D CA -0.077 53.907 54.000 -0.026 0.000 0.870 102 D CB 1.341 42.128 40.800 -0.021 0.000 1.153 102 D HN 0.467 nan 8.370 nan 0.000 0.457 103 L N 3.725 124.939 121.223 -0.015 0.000 3.209 103 L HA 0.185 4.525 4.340 0.000 0.000 0.279 103 L C 1.506 178.377 176.870 0.001 0.000 1.301 103 L CA -0.253 54.582 54.840 -0.008 0.000 1.004 103 L CB 0.382 42.446 42.059 0.008 0.000 1.402 103 L HN 0.370 nan 8.230 nan 0.000 0.577 104 E N -0.129 120.069 120.200 -0.003 0.000 2.265 104 E HA -0.131 4.219 4.350 0.000 0.000 0.196 104 E C 0.537 177.137 176.600 -0.000 0.000 0.996 104 E CA 0.546 56.946 56.400 -0.000 0.000 0.832 104 E CB 0.239 29.938 29.700 -0.002 0.000 0.756 104 E HN 0.354 nan 8.360 nan 0.000 0.491 105 D N 0.564 120.962 120.400 -0.004 0.000 2.304 105 D HA 0.003 4.643 4.640 0.000 0.000 0.250 105 D C 0.494 176.795 176.300 0.002 0.000 1.107 105 D CA 0.126 54.124 54.000 -0.004 0.000 0.885 105 D CB 1.151 41.944 40.800 -0.012 0.000 1.192 105 D HN -0.007 nan 8.370 nan 0.000 0.436 106 E N 2.115 122.317 120.200 0.003 0.000 2.158 106 E HA -0.104 4.246 4.350 0.000 0.000 0.191 106 E C 1.484 178.088 176.600 0.008 0.000 0.982 106 E CA 0.733 57.137 56.400 0.008 0.000 0.823 106 E CB 0.427 30.130 29.700 0.006 0.000 0.766 106 E HN 0.438 nan 8.360 nan 0.000 0.468 107 K N 0.734 121.134 120.400 0.000 0.000 2.031 107 K HA -0.062 4.258 4.320 0.000 0.000 0.205 107 K C 2.273 178.870 176.600 -0.004 0.000 1.049 107 K CA 0.613 56.898 56.287 -0.003 0.000 0.939 107 K CB -0.062 32.431 32.500 -0.011 0.000 0.717 107 K HN -0.048 nan 8.250 nan 0.000 0.438 108 R N 1.646 122.139 120.500 -0.012 0.000 2.073 108 R HA -0.199 4.141 4.340 0.000 0.000 0.234 108 R C 2.218 178.520 176.300 0.003 0.000 1.134 108 R CA 1.817 57.905 56.100 -0.020 0.000 0.952 108 R CB -0.083 30.196 30.300 -0.034 0.000 0.850 108 R HN 0.245 nan 8.270 nan 0.000 0.433 109 E N -0.176 120.037 120.200 0.021 0.000 2.049 109 E HA -0.243 4.107 4.350 0.000 0.000 0.198 109 E C 1.784 178.432 176.600 0.081 0.000 1.007 109 E CA 1.551 57.993 56.400 0.069 0.000 0.809 109 E CB -0.180 29.559 29.700 0.066 0.000 0.749 109 E HN 0.439 nan 8.360 nan 0.000 0.450 110 A N 1.357 124.205 122.820 0.046 0.000 1.852 110 A HA -0.306 4.014 4.320 0.000 0.000 0.217 110 A C 2.184 179.794 177.584 0.042 0.000 1.215 110 A CA 2.276 54.336 52.037 0.037 0.000 0.641 110 A CB -0.907 18.104 19.000 0.019 0.000 0.838 110 A HN 0.282 nan 8.150 nan 0.000 0.450 111 R N -0.988 119.529 120.500 0.027 0.000 2.119 111 R HA -0.154 4.186 4.340 0.000 0.000 0.246 111 R C 2.221 178.550 176.300 0.049 0.000 1.146 111 R CA 1.625 57.739 56.100 0.024 0.000 0.962 111 R CB -0.617 29.684 30.300 0.001 0.000 0.863 111 R HN 0.584 nan 8.270 nan 0.000 0.442 112 L N 0.458 121.724 121.223 0.071 0.000 2.046 112 L HA -0.220 4.120 4.340 0.000 0.000 0.208 112 L C 2.258 179.267 176.870 0.233 0.000 1.077 112 L CA 1.536 56.460 54.840 0.141 0.000 0.747 112 L CB -0.169 41.967 42.059 0.127 0.000 0.896 112 L HN 0.288 nan 8.230 nan 0.000 0.432 113 E N -0.558 119.746 120.200 0.173 0.000 2.076 113 E HA -0.086 4.264 4.350 0.000 0.000 0.190 113 E C 1.016 177.639 176.600 0.039 0.000 0.979 113 E CA 0.561 57.012 56.400 0.085 0.000 0.807 113 E CB 0.151 29.875 29.700 0.039 0.000 0.761 113 E HN 0.456 nan 8.360 nan 0.000 0.454 114 S N 0.876 116.598 115.700 0.037 0.000 2.559 114 S HA -0.108 4.362 4.470 0.000 0.000 0.282 114 S C 0.883 175.497 174.600 0.023 0.000 1.336 114 S CA 0.280 58.493 58.200 0.021 0.000 1.037 114 S CB 0.993 64.204 63.200 0.019 0.000 0.853 114 S HN 0.362 nan 8.310 nan 0.000 0.523 115 E N 0.371 120.579 120.200 0.014 0.000 2.340 115 E HA 0.005 4.355 4.350 0.000 0.000 0.194 115 E C 0.443 177.052 176.600 0.015 0.000 0.996 115 E CA 0.277 56.685 56.400 0.015 0.000 0.869 115 E CB -0.138 29.566 29.700 0.007 0.000 0.835 115 E HN 0.686 nan 8.360 nan 0.000 0.493 116 D N 0.795 121.202 120.400 0.013 0.000 2.349 116 D HA 0.032 4.672 4.640 0.000 0.000 0.224 116 D C -0.171 176.137 176.300 0.013 0.000 1.029 116 D CA 0.634 54.641 54.000 0.011 0.000 0.879 116 D CB 0.263 41.068 40.800 0.009 0.000 0.906 116 D HN 0.201 nan 8.370 nan 0.000 0.528 117 D N -0.360 120.050 120.400 0.017 0.000 2.583 117 D HA 0.171 4.811 4.640 0.000 0.000 0.248 117 D C -1.227 175.085 176.300 0.020 0.000 1.209 117 D CA -0.423 53.587 54.000 0.016 0.000 0.848 117 D CB 2.339 43.147 40.800 0.013 0.000 1.431 117 D HN -0.091 nan 8.370 nan 0.000 0.436 118 S N 0.211 115.920 115.700 0.015 0.000 2.538 118 S HA 0.855 5.325 4.470 0.000 0.000 0.288 118 S C -0.385 174.215 174.600 -0.001 0.000 1.108 118 S CA -0.738 57.471 58.200 0.015 0.000 0.971 118 S CB 1.805 65.013 63.200 0.014 0.000 1.041 118 S HN 0.587 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.816 122.820 -0.007 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 119 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486