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 1iik_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPCSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.019 174.990 0.049 0.000 1.270 10 C CA 0.000 59.038 59.018 0.034 0.000 1.963 10 C CB 0.000 27.751 27.740 0.019 0.000 2.134 11 P HA 0.172 nan 4.420 nan 0.000 0.231 11 P C -0.156 177.172 177.300 0.047 0.000 1.168 11 P CA 0.854 64.030 63.100 0.126 0.000 0.779 11 P CB 0.329 32.202 31.700 0.288 0.000 0.844 12 L N 0.194 121.334 121.223 -0.138 0.000 2.381 12 L HA 0.624 4.964 4.340 0.001 0.000 0.274 12 L C -0.920 175.900 176.870 -0.084 0.000 0.988 12 L CA -0.762 53.966 54.840 -0.186 0.000 0.824 12 L CB 1.815 43.570 42.059 -0.506 0.000 1.263 12 L HN -0.205 nan 8.230 nan 0.000 0.410 13 M N 5.284 124.856 119.600 -0.046 0.000 2.386 13 M HA 0.579 5.060 4.480 0.001 0.000 0.293 13 M C -1.927 174.307 176.300 -0.110 0.000 1.120 13 M CA -0.566 54.683 55.300 -0.086 0.000 0.909 13 M CB 2.236 34.818 32.600 -0.030 0.000 1.661 13 M HN 0.338 nan 8.290 nan 0.000 0.452 14 V N 4.310 124.123 119.914 -0.168 0.000 2.487 14 V HA 0.546 4.666 4.120 0.001 0.000 0.298 14 V C -0.610 175.381 176.094 -0.171 0.000 1.028 14 V CA -0.802 61.413 62.300 -0.141 0.000 0.860 14 V CB 2.069 33.817 31.823 -0.125 0.000 0.991 14 V HN 0.827 nan 8.190 nan 0.000 0.427 15 K N 3.683 124.005 120.400 -0.130 0.000 2.426 15 K HA 0.808 5.128 4.320 0.001 0.000 0.254 15 K C -1.757 174.777 176.600 -0.110 0.000 0.936 15 K CA -0.472 55.741 56.287 -0.123 0.000 0.801 15 K CB 2.110 34.556 32.500 -0.090 0.000 1.139 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.556 125.391 119.914 -0.132 0.000 2.588 16 V HA 0.495 4.616 4.120 0.001 0.000 0.304 16 V C -0.585 175.419 176.094 -0.150 0.000 1.042 16 V CA -0.900 61.308 62.300 -0.153 0.000 0.877 16 V CB 1.446 33.133 31.823 -0.227 0.000 0.996 16 V HN 0.706 nan 8.190 nan 0.000 0.425 17 L N 2.875 124.031 121.223 -0.112 0.000 2.319 17 L HA 0.677 5.017 4.340 0.001 0.000 0.267 17 L C -0.721 176.112 176.870 -0.062 0.000 1.011 17 L CA -0.594 54.202 54.840 -0.075 0.000 0.818 17 L CB 2.230 44.276 42.059 -0.021 0.000 1.316 17 L HN 0.571 nan 8.230 nan 0.000 0.432 18 D N 0.834 121.226 120.400 -0.014 0.000 2.392 18 D HA 0.366 5.007 4.640 0.001 0.000 0.228 18 D C 0.351 176.744 176.300 0.155 0.000 1.074 18 D CA -0.345 53.706 54.000 0.086 0.000 0.838 18 D CB 2.246 43.107 40.800 0.101 0.000 1.067 18 D HN 0.605 nan 8.370 nan 0.000 0.511 19 A N 3.339 126.289 122.820 0.218 0.000 2.119 19 A HA 0.018 4.338 4.320 0.001 0.000 0.216 19 A C 1.889 179.579 177.584 0.175 0.000 1.152 19 A CA 0.581 52.720 52.037 0.170 0.000 0.708 19 A CB 0.116 19.211 19.000 0.159 0.000 0.805 19 A HN 0.482 nan 8.150 nan 0.000 0.460 20 V N -0.091 119.980 119.914 0.261 0.000 2.379 20 V HA -0.107 4.013 4.120 0.001 0.000 0.243 20 V C 2.394 178.587 176.094 0.164 0.000 1.035 20 V CA 1.600 64.029 62.300 0.216 0.000 1.035 20 V CB -0.596 31.413 31.823 0.310 0.000 0.673 20 V HN 0.489 nan 8.190 nan 0.000 0.457 21 R N 0.352 120.957 120.500 0.176 0.000 2.246 21 R HA 0.207 4.548 4.340 0.001 0.000 0.199 21 R C 1.454 177.806 176.300 0.086 0.000 0.984 21 R CA 0.757 56.928 56.100 0.119 0.000 1.015 21 R CB -0.069 30.300 30.300 0.115 0.000 0.930 21 R HN 0.570 nan 8.270 nan 0.000 0.475 22 G N 2.393 111.246 108.800 0.089 0.000 2.298 22 G HA2 -0.274 3.686 3.960 0.001 0.000 0.287 22 G HA3 -0.274 3.686 3.960 0.001 0.000 0.287 22 G C -0.087 174.841 174.900 0.046 0.000 1.075 22 G CA 0.605 45.742 45.100 0.061 0.000 0.960 22 G HN 0.494 nan 8.290 nan 0.000 0.502 23 S N -1.721 114.007 115.700 0.046 0.000 2.638 23 S HA 0.885 5.356 4.470 0.001 0.000 0.274 23 S C -3.179 171.425 174.600 0.008 0.000 1.157 23 S CA -1.483 56.735 58.200 0.029 0.000 0.826 23 S CB 2.814 66.037 63.200 0.039 0.000 1.139 23 S HN 0.103 nan 8.310 nan 0.000 0.474 24 P HA 0.391 nan 4.420 nan 0.000 0.269 24 P C -1.068 176.193 177.300 -0.065 0.000 1.215 24 P CA -0.163 62.910 63.100 -0.044 0.000 0.780 24 P CB 0.273 31.951 31.700 -0.037 0.000 0.898 25 A N 3.689 126.407 122.820 -0.170 0.000 2.260 25 A HA 0.452 4.773 4.320 0.001 0.000 0.312 25 A C 0.089 177.544 177.584 -0.215 0.000 1.321 25 A CA -0.530 51.307 52.037 -0.333 0.000 0.928 25 A CB -0.677 17.830 19.000 -0.822 0.000 1.158 25 A HN 0.441 nan 8.150 nan 0.000 0.542 26 I N 1.864 122.420 120.570 -0.024 0.000 2.577 26 I HA 0.205 4.375 4.170 0.001 0.000 0.300 26 I C 0.254 176.385 176.117 0.023 0.000 0.990 26 I CA -0.581 60.715 61.300 -0.007 0.000 1.283 26 I CB 0.739 38.751 38.000 0.020 0.000 1.411 26 I HN 0.732 nan 8.210 nan 0.000 0.515 27 N N 1.728 120.419 118.700 -0.016 0.000 2.725 27 N HA -0.136 4.604 4.740 0.001 0.000 0.249 27 N C -0.782 174.722 175.510 -0.011 0.000 1.103 27 N CA 0.379 53.423 53.050 -0.011 0.000 0.707 27 N CB -1.346 37.148 38.487 0.012 0.000 1.043 27 N HN 0.263 nan 8.380 nan 0.000 0.553 28 V N 0.474 120.348 119.914 -0.067 0.000 2.432 28 V HA 0.527 4.648 4.120 0.001 0.000 0.271 28 V C 1.114 177.151 176.094 -0.096 0.000 1.046 28 V CA -0.740 61.504 62.300 -0.093 0.000 0.945 28 V CB 1.378 33.066 31.823 -0.225 0.000 0.992 28 V HN 0.388 nan 8.190 nan 0.000 0.471 29 A N 5.480 128.259 122.820 -0.068 0.000 2.440 29 A HA 0.592 4.913 4.320 0.001 0.000 0.251 29 A C -0.323 177.187 177.584 -0.123 0.000 1.089 29 A CA -0.131 51.840 52.037 -0.110 0.000 0.779 29 A CB 0.374 19.334 19.000 -0.068 0.000 1.022 29 A HN 0.729 nan 8.150 nan 0.000 0.492 30 V N 4.766 124.554 119.914 -0.209 0.000 2.577 30 V HA 0.366 4.487 4.120 0.001 0.000 0.303 30 V C -0.634 175.313 176.094 -0.246 0.000 1.042 30 V CA -0.585 61.621 62.300 -0.157 0.000 0.872 30 V CB 1.603 33.347 31.823 -0.132 0.000 0.998 30 V HN 0.967 nan 8.190 nan 0.000 0.423 31 H N 2.966 121.979 119.070 -0.096 0.000 2.489 31 H HA 0.644 5.201 4.556 0.001 0.000 0.343 31 H C -1.050 174.118 175.328 -0.268 0.000 1.086 31 H CA -0.498 55.420 56.048 -0.216 0.000 1.198 31 H CB 2.601 32.235 29.762 -0.213 0.000 1.490 31 H HN 0.402 nan 8.280 nan 0.000 0.504 32 V N 4.622 124.394 119.914 -0.236 0.000 2.513 32 V HA 0.348 4.468 4.120 0.001 0.000 0.299 32 V C -0.541 175.380 176.094 -0.288 0.000 1.035 32 V CA -0.572 61.673 62.300 -0.090 0.000 0.889 32 V CB 1.044 32.950 31.823 0.139 0.000 0.988 32 V HN 0.481 nan 8.190 nan 0.000 0.440 33 F N 2.736 122.785 119.950 0.164 0.000 2.577 33 F HA 0.744 5.272 4.527 0.001 0.000 0.318 33 F C 0.103 176.021 175.800 0.197 0.000 1.065 33 F CA -0.817 57.303 58.000 0.200 0.000 0.929 33 F CB 1.978 41.025 39.000 0.079 0.000 1.237 33 F HN 0.336 nan 8.300 nan 0.000 0.468 34 R N 1.821 122.526 120.500 0.343 0.000 2.621 34 R HA 0.407 4.748 4.340 0.001 0.000 0.292 34 R C -1.126 175.184 176.300 0.017 0.000 0.969 34 R CA -0.891 55.138 56.100 -0.117 0.000 0.887 34 R CB 1.641 31.640 30.300 -0.501 0.000 1.180 34 R HN 0.727 nan 8.270 nan 0.000 0.450 35 K N 2.696 122.974 120.400 -0.203 0.000 2.383 35 K HA 0.239 4.560 4.320 0.001 0.000 0.286 35 K C -0.553 175.864 176.600 -0.306 0.000 1.051 35 K CA -0.014 55.994 56.287 -0.465 0.000 0.974 35 K CB 0.989 33.078 32.500 -0.685 0.000 0.968 35 K HN 0.661 nan 8.250 nan 0.000 0.475 36 A N 3.314 125.989 122.820 -0.240 0.000 2.257 36 A HA 0.454 4.775 4.320 0.001 0.000 0.289 36 A C 1.182 178.670 177.584 -0.159 0.000 1.095 36 A CA 0.270 52.216 52.037 -0.151 0.000 0.836 36 A CB 0.641 19.590 19.000 -0.086 0.000 1.111 36 A HN 0.925 nan 8.150 nan 0.000 0.497 37 A N 0.288 123.042 122.820 -0.110 0.000 1.958 37 A HA -0.211 4.110 4.320 0.001 0.000 0.221 37 A C 1.503 179.025 177.584 -0.103 0.000 1.178 37 A CA 2.171 54.150 52.037 -0.097 0.000 0.642 37 A CB -0.655 18.305 19.000 -0.066 0.000 0.816 37 A HN 0.912 nan 8.150 nan 0.000 0.453 38 D N -2.378 117.961 120.400 -0.101 0.000 2.328 38 D HA 0.045 4.685 4.640 0.001 0.000 0.226 38 D C -0.273 175.945 176.300 -0.135 0.000 1.066 38 D CA 0.842 54.783 54.000 -0.098 0.000 0.861 38 D CB -0.261 40.496 40.800 -0.073 0.000 0.912 38 D HN 0.326 nan 8.370 nan 0.000 0.521 39 D N -0.082 120.203 120.400 -0.193 0.000 3.099 39 D HA -0.130 4.510 4.640 0.001 0.000 0.213 39 D C -0.353 175.731 176.300 -0.360 0.000 1.121 39 D CA 1.447 55.281 54.000 -0.276 0.000 0.951 39 D CB -1.405 39.270 40.800 -0.210 0.000 1.102 39 D HN 0.537 nan 8.370 nan 0.000 0.423 40 T N -3.495 110.882 114.554 -0.295 0.000 2.944 40 T HA 0.564 4.915 4.350 0.001 0.000 0.284 40 T C 0.092 174.603 174.700 -0.315 0.000 1.010 40 T CA -0.751 61.184 62.100 -0.275 0.000 1.025 40 T CB 1.001 69.810 68.868 -0.098 0.000 1.079 40 T HN 0.198 nan 8.240 nan 0.000 0.516 41 W N 1.202 122.465 121.300 -0.062 0.000 2.481 41 W HA 0.395 5.056 4.660 0.001 0.000 0.320 41 W C 0.703 177.278 176.519 0.092 0.000 1.209 41 W CA -0.541 56.777 57.345 -0.044 0.000 1.400 41 W CB 0.360 29.681 29.460 -0.232 0.000 1.361 41 W HN 0.708 nan 8.180 nan 0.000 0.456 42 E N 4.990 125.425 120.200 0.392 0.000 2.174 42 E HA 0.235 4.586 4.350 0.001 0.000 0.282 42 E C -2.114 174.753 176.600 0.444 0.000 0.992 42 E CA -2.415 54.183 56.400 0.331 0.000 0.803 42 E CB 1.118 30.933 29.700 0.191 0.000 1.090 42 E HN -0.022 nan 8.360 nan 0.000 0.396 43 P HA -0.067 nan 4.420 nan 0.000 0.261 43 P C -0.897 176.494 177.300 0.151 0.000 1.183 43 P CA 0.521 63.704 63.100 0.139 0.000 0.761 43 P CB 0.297 32.053 31.700 0.093 0.000 0.785 44 F N 3.914 123.818 119.950 -0.076 0.000 2.537 44 F HA 0.571 5.098 4.527 0.001 0.000 0.277 44 F C 0.311 176.095 175.800 -0.027 0.000 1.013 44 F CA 0.607 58.620 58.000 0.021 0.000 1.332 44 F CB 0.395 39.483 39.000 0.146 0.000 1.108 44 F HN 0.369 nan 8.300 nan 0.000 0.679 45 A N -0.446 122.318 122.820 -0.094 0.000 2.586 45 A HA 0.642 4.962 4.320 0.001 0.000 0.291 45 A C -1.107 176.387 177.584 -0.149 0.000 1.062 45 A CA 0.054 51.983 52.037 -0.180 0.000 0.666 45 A CB 0.558 19.440 19.000 -0.197 0.000 1.281 45 A HN 0.525 nan 8.150 nan 0.000 0.421 46 S N -0.747 114.854 115.700 -0.165 0.000 2.615 46 S HA 0.982 5.453 4.470 0.001 0.000 0.269 46 S C -0.211 174.267 174.600 -0.203 0.000 1.161 46 S CA 0.123 58.189 58.200 -0.223 0.000 0.817 46 S CB 1.203 64.226 63.200 -0.295 0.000 1.131 46 S HN 2.732 nan 8.310 nan 0.000 0.467 47 G N 0.246 108.901 108.800 -0.241 0.000 2.340 47 G HA2 0.608 4.569 3.960 0.001 0.000 0.299 47 G HA3 0.608 4.569 3.960 0.001 0.000 0.299 47 G C -2.286 172.505 174.900 -0.181 0.000 1.291 47 G CA -0.647 44.346 45.100 -0.178 0.000 0.841 47 G HN 1.084 nan 8.290 nan 0.000 0.500 48 K N -1.147 119.173 120.400 -0.133 0.000 2.469 48 K HA 0.738 5.059 4.320 0.001 0.000 0.254 48 K C -0.154 176.383 176.600 -0.105 0.000 0.939 48 K CA -0.692 55.524 56.287 -0.117 0.000 0.812 48 K CB 1.956 34.401 32.500 -0.090 0.000 1.301 48 K HN 0.792 nan 8.250 nan 0.000 0.433 49 T N -0.498 113.990 114.554 -0.111 0.000 2.918 49 T HA 0.165 4.515 4.350 0.001 0.000 0.302 49 T C 0.692 175.346 174.700 -0.077 0.000 1.045 49 T CA -0.438 61.595 62.100 -0.112 0.000 1.114 49 T CB 0.836 69.622 68.868 -0.138 0.000 0.965 49 T HN 0.727 nan 8.240 nan 0.000 0.540 50 S N 1.764 117.424 115.700 -0.065 0.000 2.632 50 S HA 0.239 4.710 4.470 0.001 0.000 0.267 50 S C 1.175 175.757 174.600 -0.030 0.000 1.193 50 S CA -0.833 57.346 58.200 -0.035 0.000 1.003 50 S CB 0.345 63.538 63.200 -0.011 0.000 1.073 50 S HN 0.730 nan 8.310 nan 0.000 0.553 51 E N 0.975 121.166 120.200 -0.015 0.000 2.204 51 E HA -0.089 4.262 4.350 0.001 0.000 0.195 51 E C 2.064 178.657 176.600 -0.012 0.000 0.990 51 E CA 1.461 57.855 56.400 -0.010 0.000 0.821 51 E CB -0.646 29.052 29.700 -0.003 0.000 0.750 51 E HN 0.770 nan 8.360 nan 0.000 0.477 52 S N -0.814 114.879 115.700 -0.011 0.000 2.593 52 S HA 0.219 4.690 4.470 0.001 0.000 0.217 52 S C 1.515 176.093 174.600 -0.036 0.000 0.966 52 S CA 0.532 58.725 58.200 -0.011 0.000 0.914 52 S CB 0.124 63.331 63.200 0.011 0.000 0.776 52 S HN 0.282 nan 8.310 nan 0.000 0.523 53 G N 0.594 109.358 108.800 -0.059 0.000 2.153 53 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 53 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 53 G C -0.298 174.529 174.900 -0.122 0.000 0.994 53 G CA 0.312 45.353 45.100 -0.098 0.000 0.698 53 G HN 0.631 nan 8.290 nan 0.000 0.521 54 E N -0.930 119.196 120.200 -0.123 0.000 2.207 54 E HA 0.655 5.006 4.350 0.001 0.000 0.270 54 E C -0.861 175.574 176.600 -0.274 0.000 0.927 54 E CA -1.089 55.177 56.400 -0.222 0.000 0.799 54 E CB 2.187 31.754 29.700 -0.222 0.000 1.172 54 E HN 0.180 nan 8.360 nan 0.000 0.404 55 L N 3.566 124.561 121.223 -0.380 0.000 2.377 55 L HA 0.304 4.645 4.340 0.001 0.000 0.270 55 L C -1.245 175.397 176.870 -0.381 0.000 0.991 55 L CA -0.341 54.323 54.840 -0.293 0.000 0.851 55 L CB 0.473 42.414 42.059 -0.196 0.000 1.218 55 L HN 0.546 nan 8.230 nan 0.000 0.420 56 H N 3.032 122.066 119.070 -0.061 0.000 2.630 56 H HA 0.582 5.138 4.556 0.001 0.000 0.343 56 H C 0.773 176.062 175.328 -0.065 0.000 1.232 56 H CA -0.091 55.922 56.048 -0.058 0.000 1.294 56 H CB 1.741 31.476 29.762 -0.046 0.000 1.746 56 H HN 0.736 nan 8.280 nan 0.000 0.593 57 G N 0.661 109.511 108.800 0.085 0.000 2.179 57 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 57 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 57 G C 1.045 175.921 174.900 -0.041 0.000 1.010 57 G CA 0.620 45.726 45.100 0.010 0.000 0.736 57 G HN 0.530 nan 8.290 nan 0.000 0.513 58 L N -1.168 120.017 121.223 -0.063 0.000 2.141 58 L HA 0.193 4.533 4.340 0.001 0.000 0.209 58 L C 1.734 178.532 176.870 -0.121 0.000 1.094 58 L CA 1.954 56.735 54.840 -0.098 0.000 0.763 58 L CB 0.013 42.012 42.059 -0.101 0.000 0.908 58 L HN 0.506 nan 8.230 nan 0.000 0.437 59 T N -2.522 111.973 114.554 -0.099 0.000 2.648 59 T HA 0.392 4.743 4.350 0.001 0.000 0.304 59 T C -1.008 173.682 174.700 -0.016 0.000 1.312 59 T CA -0.082 61.972 62.100 -0.077 0.000 1.023 59 T CB 1.570 70.433 68.868 -0.007 0.000 1.612 59 T HN 0.133 nan 8.240 nan 0.000 0.487 60 T N -1.406 113.181 114.554 0.055 0.000 2.916 60 T HA 0.524 4.875 4.350 0.001 0.000 0.292 60 T C 0.964 175.767 174.700 0.171 0.000 1.064 60 T CA -0.236 61.913 62.100 0.083 0.000 1.011 60 T CB 1.746 70.650 68.868 0.060 0.000 1.152 60 T HN 0.756 nan 8.240 nan 0.000 0.510 61 E N 0.460 120.751 120.200 0.151 0.000 2.097 61 E HA -0.222 4.129 4.350 0.001 0.000 0.196 61 E C 1.720 178.431 176.600 0.184 0.000 1.000 61 E CA 1.811 58.322 56.400 0.185 0.000 0.804 61 E CB -0.054 29.721 29.700 0.124 0.000 0.740 61 E HN 0.775 nan 8.360 nan 0.000 0.454 62 E N 0.057 120.340 120.200 0.139 0.000 2.077 62 E HA -0.220 4.131 4.350 0.001 0.000 0.193 62 E C 2.097 178.796 176.600 0.165 0.000 0.989 62 E CA 1.160 57.633 56.400 0.123 0.000 0.800 62 E CB -0.068 29.683 29.700 0.085 0.000 0.746 62 E HN 0.374 nan 8.360 nan 0.000 0.452 63 E N -0.009 120.312 120.200 0.202 0.000 2.152 63 E HA -0.126 4.224 4.350 0.001 0.000 0.192 63 E C 0.309 177.203 176.600 0.491 0.000 0.983 63 E CA 0.088 56.653 56.400 0.274 0.000 0.818 63 E CB 0.091 29.902 29.700 0.185 0.000 0.758 63 E HN 0.010 nan 8.360 nan 0.000 0.467 64 F N 3.224 123.338 119.950 0.272 0.000 2.661 64 F HA 0.121 4.648 4.527 0.001 0.000 0.356 64 F C 0.071 175.963 175.800 0.154 0.000 1.244 64 F CA -1.104 57.032 58.000 0.228 0.000 1.290 64 F CB -0.599 38.472 39.000 0.118 0.000 1.677 64 F HN -0.221 nan 8.300 nan 0.000 0.649 65 V N 0.585 120.583 119.914 0.140 0.000 3.336 65 V HA 0.325 4.446 4.120 0.001 0.000 0.304 65 V C 0.568 176.608 176.094 -0.090 0.000 1.073 65 V CA -1.206 61.102 62.300 0.014 0.000 1.074 65 V CB 0.405 32.271 31.823 0.071 0.000 1.161 65 V HN 0.418 nan 8.190 nan 0.000 0.460 66 E N 0.695 120.850 120.200 -0.074 0.000 2.467 66 E HA 0.442 4.793 4.350 0.001 0.000 0.264 66 E C 0.309 176.862 176.600 -0.080 0.000 1.020 66 E CA 1.034 57.389 56.400 -0.076 0.000 0.945 66 E CB 0.412 30.081 29.700 -0.051 0.000 0.942 66 E HN 1.203 nan 8.360 nan 0.000 0.449 67 G N 1.332 110.073 108.800 -0.099 0.000 2.320 67 G HA2 0.218 4.179 3.960 0.001 0.000 0.297 67 G HA3 0.218 4.179 3.960 0.001 0.000 0.297 67 G C -1.343 173.377 174.900 -0.300 0.000 1.344 67 G CA -1.076 43.854 45.100 -0.283 0.000 0.851 67 G HN 0.384 nan 8.290 nan 0.000 0.567 68 I N 0.895 121.236 120.570 -0.382 0.000 2.315 68 I HA 0.440 4.610 4.170 0.001 0.000 0.291 68 I C -0.770 175.144 176.117 -0.337 0.000 1.006 68 I CA -0.560 60.593 61.300 -0.245 0.000 1.265 68 I CB 1.023 38.945 38.000 -0.130 0.000 1.387 68 I HN 0.389 nan 8.210 nan 0.000 0.475 69 Y N 5.034 125.125 120.300 -0.348 0.000 2.468 69 Y HA 0.481 5.032 4.550 0.001 0.000 0.342 69 Y C -0.015 175.716 175.900 -0.281 0.000 1.021 69 Y CA -0.844 57.055 58.100 -0.335 0.000 1.079 69 Y CB 1.864 39.921 38.460 -0.673 0.000 1.226 69 Y HN 0.388 nan 8.280 nan 0.000 0.460 70 K N 1.781 122.167 120.400 -0.023 0.000 2.323 70 K HA 0.693 5.014 4.320 0.001 0.000 0.259 70 K C -1.975 174.665 176.600 0.065 0.000 0.947 70 K CA -0.581 55.600 56.287 -0.177 0.000 0.819 70 K CB 1.204 33.191 32.500 -0.854 0.000 1.109 70 K HN 0.519 nan 8.250 nan 0.000 0.429 71 V N 4.206 124.189 119.914 0.115 0.000 2.328 71 V HA 0.244 4.365 4.120 0.001 0.000 0.278 71 V C -0.482 175.634 176.094 0.036 0.000 1.021 71 V CA -0.648 61.722 62.300 0.116 0.000 0.838 71 V CB 1.114 33.031 31.823 0.156 0.000 0.999 71 V HN 0.809 nan 8.190 nan 0.000 0.447 72 E N 4.872 125.097 120.200 0.042 0.000 2.113 72 E HA 0.541 4.892 4.350 0.001 0.000 0.273 72 E C -1.054 175.536 176.600 -0.016 0.000 0.924 72 E CA -0.523 55.846 56.400 -0.052 0.000 0.764 72 E CB 1.196 30.859 29.700 -0.062 0.000 1.104 72 E HN 0.636 nan 8.360 nan 0.000 0.406 73 I N 3.668 124.205 120.570 -0.054 0.000 2.339 73 I HA 0.108 4.279 4.170 0.001 0.000 0.290 73 I C -0.091 176.028 176.117 0.004 0.000 0.994 73 I CA -0.651 60.620 61.300 -0.049 0.000 1.191 73 I CB 1.295 39.231 38.000 -0.108 0.000 1.343 73 I HN 0.460 nan 8.210 nan 0.000 0.458 74 D N 4.999 125.422 120.400 0.038 0.000 2.545 74 D HA 0.002 4.642 4.640 0.001 0.000 0.227 74 D C 1.488 177.835 176.300 0.078 0.000 1.150 74 D CA -0.023 54.037 54.000 0.099 0.000 1.046 74 D CB 0.536 41.406 40.800 0.117 0.000 1.098 74 D HN 0.664 nan 8.370 nan 0.000 0.502 75 T N -0.222 114.384 114.554 0.087 0.000 2.951 75 T HA -0.146 4.204 4.350 0.001 0.000 0.268 75 T C 1.791 176.654 174.700 0.272 0.000 1.073 75 T CA 0.748 62.918 62.100 0.116 0.000 1.134 75 T CB 0.048 69.013 68.868 0.161 0.000 0.884 75 T HN 0.277 nan 8.240 nan 0.000 0.479 76 K N 1.192 121.746 120.400 0.256 0.000 2.026 76 K HA -0.077 4.244 4.320 0.001 0.000 0.208 76 K C 2.559 179.285 176.600 0.210 0.000 1.048 76 K CA 1.527 57.972 56.287 0.263 0.000 0.929 76 K CB -0.386 32.210 32.500 0.160 0.000 0.713 76 K HN 0.305 nan 8.250 nan 0.000 0.439 77 S N 0.033 115.822 115.700 0.148 0.000 2.383 77 S HA -0.183 4.288 4.470 0.001 0.000 0.229 77 S C 1.573 176.221 174.600 0.080 0.000 1.030 77 S CA 1.331 59.593 58.200 0.103 0.000 1.002 77 S CB -0.482 62.769 63.200 0.086 0.000 0.829 77 S HN 0.429 nan 8.310 nan 0.000 0.467 78 Y N 0.764 121.022 120.300 -0.069 0.000 2.114 78 Y HA -0.203 4.348 4.550 0.001 0.000 0.284 78 Y C 1.888 177.669 175.900 -0.199 0.000 1.143 78 Y CA 1.407 59.379 58.100 -0.213 0.000 1.135 78 Y CB -0.613 37.602 38.460 -0.409 0.000 0.980 78 Y HN 0.288 nan 8.280 nan 0.000 0.499 79 W N 0.901 122.224 121.300 0.038 0.000 2.381 79 W HA -0.129 4.532 4.660 0.001 0.000 0.301 79 W C 2.384 178.860 176.519 -0.071 0.000 1.205 79 W CA 1.114 58.434 57.345 -0.042 0.000 1.285 79 W CB -0.167 29.348 29.460 0.092 0.000 1.133 79 W HN -0.135 nan 8.180 nan 0.000 0.521 80 K N 0.109 120.622 120.400 0.190 0.000 2.097 80 K HA -0.130 4.191 4.320 0.001 0.000 0.206 80 K C 2.083 178.701 176.600 0.030 0.000 1.049 80 K CA 1.419 57.767 56.287 0.101 0.000 0.933 80 K CB -0.602 31.949 32.500 0.086 0.000 0.717 80 K HN 0.155 nan 8.250 nan 0.000 0.442 81 A N 0.900 123.702 122.820 -0.031 0.000 2.119 81 A HA -0.017 4.303 4.320 0.001 0.000 0.217 81 A C 1.821 179.352 177.584 -0.089 0.000 1.153 81 A CA 0.802 52.800 52.037 -0.067 0.000 0.692 81 A CB -0.240 18.701 19.000 -0.098 0.000 0.799 81 A HN 0.162 nan 8.150 nan 0.000 0.458 82 L N -1.631 119.533 121.223 -0.098 0.000 2.607 82 L HA 0.259 4.600 4.340 0.001 0.000 0.228 82 L C 1.571 178.456 176.870 0.026 0.000 1.123 82 L CA 0.545 55.348 54.840 -0.061 0.000 0.890 82 L CB 0.158 42.162 42.059 -0.092 0.000 1.103 82 L HN 0.527 nan 8.230 nan 0.000 0.468 83 G N 0.792 109.614 108.800 0.036 0.000 2.175 83 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 83 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 83 G C 0.116 175.052 174.900 0.061 0.000 0.982 83 G CA -0.261 44.864 45.100 0.042 0.000 0.641 83 G HN 0.255 nan 8.290 nan 0.000 0.527 84 I N 1.598 122.233 120.570 0.108 0.000 2.377 84 I HA 0.452 4.623 4.170 0.001 0.000 0.293 84 I C 0.128 176.304 176.117 0.099 0.000 0.987 84 I CA -0.687 60.669 61.300 0.094 0.000 1.185 84 I CB 2.035 40.106 38.000 0.118 0.000 1.341 84 I HN 0.018 nan 8.210 nan 0.000 0.455 85 S N 7.556 123.279 115.700 0.038 0.000 2.404 85 S HA 0.373 4.844 4.470 0.001 0.000 0.309 85 S C -2.038 172.566 174.600 0.005 0.000 1.076 85 S CA -1.001 57.222 58.200 0.038 0.000 1.095 85 S CB 0.331 63.541 63.200 0.018 0.000 0.972 85 S HN 0.450 nan 8.310 nan 0.000 0.484 86 P HA 0.346 nan 4.420 nan 0.000 0.281 86 P C 0.546 177.869 177.300 0.040 0.000 1.281 86 P CA -0.769 62.319 63.100 -0.020 0.000 0.811 86 P CB 0.733 32.461 31.700 0.047 0.000 1.154 87 F N 0.335 120.215 119.950 -0.117 0.000 2.118 87 F HA -0.001 4.526 4.527 0.001 0.000 0.293 87 F C 0.978 176.645 175.800 -0.221 0.000 1.102 87 F CA 1.044 58.909 58.000 -0.225 0.000 1.247 87 F CB -0.707 38.040 39.000 -0.422 0.000 1.017 87 F HN 0.288 nan 8.300 nan 0.000 0.475 88 H N 0.529 119.694 119.070 0.157 0.000 2.582 88 H HA 0.153 4.710 4.556 0.001 0.000 0.345 88 H C 1.211 176.514 175.328 -0.042 0.000 1.104 88 H CA -0.136 55.947 56.048 0.058 0.000 1.390 88 H CB 0.645 30.576 29.762 0.282 0.000 1.461 88 H HN 0.076 nan 8.280 nan 0.000 0.551 89 E N 1.853 121.999 120.200 -0.089 0.000 2.152 89 E HA -0.062 4.289 4.350 0.001 0.000 0.192 89 E C 0.350 176.862 176.600 -0.147 0.000 0.983 89 E CA 1.071 57.348 56.400 -0.205 0.000 0.818 89 E CB 0.137 29.576 29.700 -0.436 0.000 0.758 89 E HN 0.817 nan 8.360 nan 0.000 0.467 90 H N -3.480 115.637 119.070 0.079 0.000 2.849 90 H HA 0.604 5.161 4.556 0.001 0.000 0.271 90 H C -1.423 173.827 175.328 -0.130 0.000 1.461 90 H CA -0.865 55.184 56.048 0.001 0.000 1.146 90 H CB 0.832 30.592 29.762 -0.003 0.000 1.834 90 H HN -0.069 nan 8.280 nan 0.000 0.555 91 A N 1.114 123.905 122.820 -0.048 0.000 2.291 91 A HA 0.424 4.745 4.320 0.001 0.000 0.311 91 A C -0.633 176.876 177.584 -0.125 0.000 1.224 91 A CA -0.592 51.195 52.037 -0.418 0.000 0.821 91 A CB 0.926 19.404 19.000 -0.871 0.000 1.172 91 A HN 0.578 nan 8.150 nan 0.000 0.494 92 E N 1.525 121.730 120.200 0.008 0.000 2.133 92 E HA 0.486 4.837 4.350 0.001 0.000 0.274 92 E C -1.169 175.463 176.600 0.053 0.000 0.930 92 E CA -0.491 55.901 56.400 -0.014 0.000 0.770 92 E CB 1.979 31.666 29.700 -0.022 0.000 1.104 92 E HN 0.416 nan 8.360 nan 0.000 0.403 93 V N 4.365 124.315 119.914 0.060 0.000 2.357 93 V HA 0.308 4.429 4.120 0.001 0.000 0.284 93 V C -0.341 175.895 176.094 0.237 0.000 1.018 93 V CA -0.784 61.604 62.300 0.146 0.000 0.841 93 V CB 1.425 33.325 31.823 0.128 0.000 0.991 93 V HN 0.382 nan 8.190 nan 0.000 0.437 94 V N 6.717 126.782 119.914 0.251 0.000 2.448 94 V HA 0.738 4.859 4.120 0.001 0.000 0.295 94 V C -0.524 175.802 176.094 0.386 0.000 1.025 94 V CA -0.495 61.954 62.300 0.247 0.000 0.859 94 V CB 1.247 33.167 31.823 0.162 0.000 0.988 94 V HN 0.830 nan 8.190 nan 0.000 0.431 95 F N 1.025 121.051 119.950 0.126 0.000 2.668 95 F HA 0.740 5.268 4.527 0.001 0.000 0.309 95 F C -0.430 175.436 175.800 0.110 0.000 1.117 95 F CA -0.980 57.080 58.000 0.101 0.000 0.951 95 F CB 1.258 40.295 39.000 0.062 0.000 1.323 95 F HN 0.226 nan 8.300 nan 0.000 0.451 96 T N 2.030 116.686 114.554 0.170 0.000 2.817 96 T HA 0.726 5.077 4.350 0.001 0.000 0.293 96 T C -0.227 174.549 174.700 0.127 0.000 0.964 96 T CA 0.027 62.164 62.100 0.062 0.000 1.085 96 T CB 0.991 69.905 68.868 0.076 0.000 0.921 96 T HN 0.931 nan 8.240 nan 0.000 0.502 97 A N 3.344 126.159 122.820 -0.008 0.000 2.374 97 A HA 0.692 5.012 4.320 0.001 0.000 0.317 97 A C 0.554 178.104 177.584 -0.057 0.000 1.094 97 A CA -0.844 51.137 52.037 -0.094 0.000 0.765 97 A CB 0.536 19.197 19.000 -0.566 0.000 1.268 97 A HN 0.825 nan 8.150 nan 0.000 0.438 98 N N 0.560 119.323 118.700 0.105 0.000 2.741 98 N HA -0.202 4.539 4.740 0.001 0.000 0.251 98 N C 0.458 175.986 175.510 0.029 0.000 1.112 98 N CA 1.408 54.486 53.050 0.047 0.000 0.750 98 N CB -0.825 37.591 38.487 -0.118 0.000 1.119 98 N HN 0.955 nan 8.380 nan 0.000 0.561 99 D N -0.665 119.767 120.400 0.052 0.000 2.269 99 D HA -0.008 4.633 4.640 0.001 0.000 0.208 99 D C 0.571 176.891 176.300 0.032 0.000 0.963 99 D CA 0.970 54.989 54.000 0.031 0.000 0.864 99 D CB -0.240 40.581 40.800 0.034 0.000 0.936 99 D HN 0.178 nan 8.370 nan 0.000 0.505 100 S N -0.494 115.234 115.700 0.045 0.000 2.588 100 S HA 0.591 5.062 4.470 0.001 0.000 0.245 100 S C 0.483 175.100 174.600 0.029 0.000 1.021 100 S CA -0.139 58.081 58.200 0.033 0.000 1.006 100 S CB 0.622 63.843 63.200 0.035 0.000 0.830 100 S HN 0.786 nan 8.310 nan 0.000 0.468 101 G N 2.419 111.237 108.800 0.030 0.000 2.541 101 G HA2 -0.032 3.929 3.960 0.001 0.000 0.686 101 G HA3 -0.032 3.929 3.960 0.001 0.000 0.686 101 G C -3.582 171.343 174.900 0.040 0.000 1.286 101 G CA -1.378 43.739 45.100 0.028 0.000 0.894 101 G HN 0.067 nan 8.290 nan 0.000 0.575 102 P HA 0.456 nan 4.420 nan 0.000 0.271 102 P C -0.249 177.087 177.300 0.059 0.000 1.216 102 P CA 0.018 63.160 63.100 0.070 0.000 0.771 102 P CB 0.672 32.416 31.700 0.074 0.000 0.864 103 R N 2.507 123.062 120.500 0.091 0.000 2.836 103 R HA 0.489 4.830 4.340 0.001 0.000 0.269 103 R C -0.009 176.260 176.300 -0.052 0.000 1.010 103 R CA -0.956 55.090 56.100 -0.090 0.000 0.930 103 R CB 1.864 31.939 30.300 -0.374 0.000 1.218 103 R HN 0.456 nan 8.270 nan 0.000 0.473 104 R N 1.309 121.709 120.500 -0.166 0.000 2.294 104 R HA 0.399 4.740 4.340 0.001 0.000 0.319 104 R C -0.806 175.364 176.300 -0.216 0.000 0.984 104 R CA -0.414 55.659 56.100 -0.046 0.000 0.861 104 R CB 0.953 31.241 30.300 -0.020 0.000 1.104 104 R HN 0.446 nan 8.270 nan 0.000 0.451 105 Y N 0.428 120.770 120.300 0.070 0.000 2.341 105 Y HA 0.260 4.811 4.550 0.001 0.000 0.338 105 Y C 0.257 176.128 175.900 -0.048 0.000 0.965 105 Y CA -0.595 57.511 58.100 0.009 0.000 1.108 105 Y CB 2.455 40.944 38.460 0.047 0.000 1.180 105 Y HN 0.401 nan 8.280 nan 0.000 0.458 106 T N 5.368 119.953 114.554 0.052 0.000 2.772 106 T HA 0.443 4.794 4.350 0.001 0.000 0.288 106 T C -0.453 174.225 174.700 -0.036 0.000 0.994 106 T CA -0.503 61.597 62.100 -0.001 0.000 0.951 106 T CB 0.267 69.127 68.868 -0.013 0.000 0.933 106 T HN 0.257 nan 8.240 nan 0.000 0.447 107 I N 3.717 124.250 120.570 -0.062 0.000 2.291 107 I HA 0.462 4.632 4.170 0.001 0.000 0.290 107 I C 0.594 176.671 176.117 -0.066 0.000 1.050 107 I CA -0.964 60.283 61.300 -0.088 0.000 1.245 107 I CB 0.166 38.106 38.000 -0.100 0.000 1.405 107 I HN 0.624 nan 8.210 nan 0.000 0.478 108 A N 5.797 128.587 122.820 -0.050 0.000 2.305 108 A HA 0.886 5.207 4.320 0.001 0.000 0.322 108 A C -0.118 177.453 177.584 -0.021 0.000 1.187 108 A CA -0.446 51.567 52.037 -0.040 0.000 0.825 108 A CB 1.058 20.041 19.000 -0.028 0.000 1.164 108 A HN 0.787 nan 8.150 nan 0.000 0.498 109 A N 1.667 124.471 122.820 -0.027 0.000 2.393 109 A HA 0.680 5.001 4.320 0.001 0.000 0.306 109 A C -1.236 176.352 177.584 0.006 0.000 1.050 109 A CA -0.430 51.609 52.037 0.003 0.000 0.724 109 A CB 1.175 20.154 19.000 -0.035 0.000 1.248 109 A HN 1.496 nan 8.150 nan 0.000 0.424 110 L N 3.071 124.332 121.223 0.064 0.000 2.325 110 L HA 0.705 5.046 4.340 0.001 0.000 0.281 110 L C -1.300 175.664 176.870 0.157 0.000 1.004 110 L CA -0.233 54.653 54.840 0.077 0.000 0.823 110 L CB 1.077 43.179 42.059 0.071 0.000 1.236 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.247 125.581 121.223 0.186 0.000 2.329 111 L HA 0.731 5.071 4.340 0.001 0.000 0.279 111 L C -0.120 177.090 176.870 0.567 0.000 1.014 111 L CA -0.411 54.654 54.840 0.376 0.000 0.814 111 L CB 1.775 44.023 42.059 0.315 0.000 1.257 111 L HN 0.607 nan 8.230 nan 0.000 0.424 112 S N 1.559 117.556 115.700 0.496 0.000 2.595 112 S HA 0.438 4.909 4.470 0.001 0.000 0.281 112 S C -2.091 172.397 174.600 -0.185 0.000 1.117 112 S CA -0.964 57.360 58.200 0.208 0.000 0.873 112 S CB 2.434 65.689 63.200 0.093 0.000 1.108 112 S HN 0.354 nan 8.310 nan 0.000 0.477 113 P HA -0.028 nan 4.420 nan 0.000 0.216 113 P C 0.265 177.409 177.300 -0.261 0.000 1.150 113 P CA 1.215 63.773 63.100 -0.903 0.000 0.843 113 P CB 0.079 31.349 31.700 -0.716 0.000 0.787 114 C N -1.769 117.470 119.300 -0.101 0.000 2.742 114 C HA 0.563 5.024 4.460 0.001 0.000 0.283 114 C C 0.617 175.685 174.990 0.129 0.000 1.451 114 C CA -0.191 58.824 59.018 -0.006 0.000 1.785 114 C CB -1.269 26.390 27.740 -0.135 0.000 2.664 114 C HN 0.147 nan 8.230 nan 0.000 0.544 115 S N 0.340 116.200 115.700 0.268 0.000 2.543 115 S HA 0.718 5.189 4.470 0.001 0.000 0.274 115 S C -1.685 173.045 174.600 0.218 0.000 1.149 115 S CA -0.355 57.969 58.200 0.207 0.000 0.866 115 S CB 1.202 64.432 63.200 0.050 0.000 1.111 115 S HN 0.551 nan 8.310 nan 0.000 0.457 116 Y N 0.354 120.646 120.300 -0.014 0.000 2.581 116 Y HA 0.832 5.382 4.550 0.001 0.000 0.337 116 Y C -0.710 175.176 175.900 -0.024 0.000 1.108 116 Y CA -0.684 57.406 58.100 -0.018 0.000 1.033 116 Y CB 1.037 39.461 38.460 -0.060 0.000 1.318 116 Y HN 0.720 nan 8.280 nan 0.000 0.459 117 S N 1.106 116.886 115.700 0.133 0.000 2.599 117 S HA 0.848 5.318 4.470 0.001 0.000 0.287 117 S C -1.129 173.565 174.600 0.157 0.000 1.105 117 S CA -0.429 57.804 58.200 0.055 0.000 0.899 117 S CB 2.054 65.262 63.200 0.014 0.000 1.100 117 S HN 1.157 nan 8.310 nan 0.000 0.482 118 T N 0.943 115.563 114.554 0.111 0.000 2.933 118 T HA 0.717 5.067 4.350 0.001 0.000 0.305 118 T C -1.337 173.386 174.700 0.038 0.000 1.092 118 T CA -0.214 61.941 62.100 0.091 0.000 1.008 118 T CB 1.755 70.700 68.868 0.130 0.000 1.102 118 T HN 0.813 nan 8.240 nan 0.000 0.469 119 T N 2.560 117.121 114.554 0.011 0.000 2.909 119 T HA 0.774 5.125 4.350 0.001 0.000 0.299 119 T C -0.942 173.740 174.700 -0.032 0.000 1.073 119 T CA -0.597 61.499 62.100 -0.006 0.000 0.999 119 T CB 1.602 70.468 68.868 -0.004 0.000 1.098 119 T HN 0.893 nan 8.240 nan 0.000 0.477 120 A N 1.947 124.744 122.820 -0.038 0.000 2.304 120 A HA 0.776 5.097 4.320 0.001 0.000 0.323 120 A C -0.694 176.870 177.584 -0.033 0.000 1.195 120 A CA -0.588 51.415 52.037 -0.057 0.000 0.826 120 A CB 0.764 19.719 19.000 -0.076 0.000 1.184 120 A HN 0.656 nan 8.150 nan 0.000 0.496 121 V N 3.446 123.339 119.914 -0.035 0.000 2.378 121 V HA 0.418 4.539 4.120 0.001 0.000 0.288 121 V C -0.518 175.531 176.094 -0.075 0.000 1.016 121 V CA -0.441 61.834 62.300 -0.041 0.000 0.840 121 V CB 1.320 33.123 31.823 -0.033 0.000 0.994 121 V HN 0.627 nan 8.190 nan 0.000 0.431 122 V N 4.461 124.310 119.914 -0.109 0.000 2.378 122 V HA 0.668 4.789 4.120 0.001 0.000 0.288 122 V C 0.266 176.250 176.094 -0.182 0.000 1.016 122 V CA -0.346 61.813 62.300 -0.235 0.000 0.840 122 V CB 1.881 33.565 31.823 -0.232 0.000 0.994 122 V HN 0.985 nan 8.190 nan 0.000 0.431 123 T N 0.731 115.166 114.554 -0.198 0.000 2.908 123 T HA 0.495 4.846 4.350 0.001 0.000 0.290 123 T C -0.559 174.070 174.700 -0.118 0.000 1.034 123 T CA -0.823 61.205 62.100 -0.120 0.000 1.010 123 T CB 2.046 70.868 68.868 -0.076 0.000 1.068 123 T HN 0.420 nan 8.240 nan 0.000 0.481 124 N N 3.276 121.933 118.700 -0.073 0.000 2.426 124 N HA 0.402 5.143 4.740 0.001 0.000 0.257 124 N C -1.814 173.677 175.510 -0.031 0.000 1.002 124 N CA -1.265 51.755 53.050 -0.050 0.000 0.942 124 N CB 0.838 39.304 38.487 -0.035 0.000 1.112 124 N HN 0.657 nan 8.380 nan 0.000 0.499 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 125 P CB 0.000 31.705 31.700 0.008 0.000 0.726