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 3nee_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT 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 0.000 175.006 174.990 0.026 0.000 1.270 10 C CA 0.000 59.033 59.018 0.026 0.000 1.963 10 C CB 0.000 27.752 27.740 0.019 0.000 2.134 11 P HA 0.172 nan 4.420 nan 0.000 0.245 11 P C -0.273 177.035 177.300 0.014 0.000 1.212 11 P CA 0.442 63.593 63.100 0.086 0.000 0.774 11 P CB 0.160 32.010 31.700 0.250 0.000 0.999 12 L N 0.020 121.157 121.223 -0.144 0.000 2.441 12 L HA 0.578 4.924 4.340 0.010 0.000 0.270 12 L C -1.088 175.706 176.870 -0.128 0.000 0.973 12 L CA -0.633 54.101 54.840 -0.178 0.000 0.842 12 L CB 2.033 43.800 42.059 -0.488 0.000 1.239 12 L HN -0.237 nan 8.230 nan 0.000 0.406 13 M N 5.222 124.762 119.600 -0.101 0.000 2.530 13 M HA 0.656 5.142 4.480 0.010 0.000 0.307 13 M C -1.874 174.329 176.300 -0.163 0.000 1.161 13 M CA -0.638 54.553 55.300 -0.182 0.000 0.903 13 M CB 2.296 34.768 32.600 -0.214 0.000 1.711 13 M HN 0.369 nan 8.290 nan 0.000 0.451 14 V N 3.908 123.699 119.914 -0.204 0.000 2.540 14 V HA 0.548 4.674 4.120 0.010 0.000 0.302 14 V C -0.769 175.222 176.094 -0.172 0.000 1.035 14 V CA -0.793 61.415 62.300 -0.153 0.000 0.873 14 V CB 2.045 33.792 31.823 -0.127 0.000 0.992 14 V HN 0.862 nan 8.190 nan 0.000 0.428 15 K N 3.576 123.899 120.400 -0.129 0.000 2.426 15 K HA 0.793 5.119 4.320 0.010 0.000 0.254 15 K C -1.782 174.758 176.600 -0.100 0.000 0.936 15 K CA -0.430 55.789 56.287 -0.114 0.000 0.801 15 K CB 2.089 34.537 32.500 -0.087 0.000 1.139 15 K HN 0.460 nan 8.250 nan 0.000 0.424 16 V N 5.686 125.529 119.914 -0.118 0.000 2.531 16 V HA 0.488 4.614 4.120 0.010 0.000 0.301 16 V C -0.648 175.362 176.094 -0.140 0.000 1.034 16 V CA -0.854 61.359 62.300 -0.144 0.000 0.865 16 V CB 1.388 33.079 31.823 -0.220 0.000 0.995 16 V HN 0.706 nan 8.190 nan 0.000 0.424 17 L N 3.058 124.220 121.223 -0.101 0.000 2.333 17 L HA 0.663 5.008 4.340 0.010 0.000 0.269 17 L C -0.665 176.173 176.870 -0.053 0.000 1.010 17 L CA -0.603 54.199 54.840 -0.064 0.000 0.818 17 L CB 2.188 44.241 42.059 -0.010 0.000 1.306 17 L HN 0.572 nan 8.230 nan 0.000 0.430 18 D N 1.107 121.503 120.400 -0.007 0.000 2.349 18 D HA 0.350 4.996 4.640 0.010 0.000 0.232 18 D C 0.339 176.747 176.300 0.179 0.000 1.071 18 D CA -0.359 53.701 54.000 0.100 0.000 0.832 18 D CB 2.232 43.103 40.800 0.118 0.000 1.086 18 D HN 0.605 nan 8.370 nan 0.000 0.504 19 A N 3.343 126.311 122.820 0.247 0.000 2.208 19 A HA 0.054 4.380 4.320 0.010 0.000 0.209 19 A C 1.831 179.533 177.584 0.198 0.000 1.161 19 A CA 0.376 52.528 52.037 0.192 0.000 0.782 19 A CB 0.158 19.263 19.000 0.176 0.000 0.816 19 A HN 0.481 nan 8.150 nan 0.000 0.477 20 V N -0.301 119.785 119.914 0.287 0.000 2.426 20 V HA -0.089 4.037 4.120 0.010 0.000 0.242 20 V C 2.364 178.567 176.094 0.182 0.000 1.036 20 V CA 1.639 64.080 62.300 0.236 0.000 1.044 20 V CB -0.533 31.484 31.823 0.324 0.000 0.688 20 V HN 0.517 nan 8.190 nan 0.000 0.462 21 R N 0.156 120.774 120.500 0.196 0.000 2.254 21 R HA 0.262 4.608 4.340 0.010 0.000 0.195 21 R C 1.366 177.726 176.300 0.100 0.000 0.957 21 R CA 0.671 56.853 56.100 0.135 0.000 1.024 21 R CB 0.206 30.588 30.300 0.137 0.000 0.952 21 R HN 0.538 nan 8.270 nan 0.000 0.484 22 G N 1.803 110.664 108.800 0.102 0.000 2.324 22 G HA2 -0.242 3.723 3.960 0.010 0.000 0.292 22 G HA3 -0.242 3.723 3.960 0.010 0.000 0.292 22 G C -0.385 174.550 174.900 0.058 0.000 1.079 22 G CA 0.446 45.589 45.100 0.072 0.000 1.026 22 G HN 0.286 nan 8.290 nan 0.000 0.506 23 S N 0.210 115.946 115.700 0.060 0.000 2.607 23 S HA 0.789 5.265 4.470 0.010 0.000 0.273 23 S C -2.640 171.974 174.600 0.022 0.000 1.148 23 S CA -0.969 57.258 58.200 0.044 0.000 0.833 23 S CB 2.986 66.220 63.200 0.057 0.000 1.130 23 S HN 0.251 nan 8.310 nan 0.000 0.470 24 P HA 0.201 nan 4.420 nan 0.000 0.268 24 P C -1.321 175.952 177.300 -0.045 0.000 1.208 24 P CA -0.193 62.891 63.100 -0.027 0.000 0.777 24 P CB 0.206 31.894 31.700 -0.019 0.000 0.875 25 A N 4.170 126.899 122.820 -0.152 0.000 2.294 25 A HA 0.507 4.833 4.320 0.010 0.000 0.316 25 A C 0.603 178.075 177.584 -0.187 0.000 1.359 25 A CA -0.770 51.077 52.037 -0.316 0.000 0.956 25 A CB -0.798 17.723 19.000 -0.800 0.000 1.155 25 A HN 0.587 nan 8.150 nan 0.000 0.544 26 I N -0.409 120.170 120.570 0.014 0.000 2.488 26 I HA 0.490 4.666 4.170 0.010 0.000 0.299 26 I C 0.033 176.185 176.117 0.057 0.000 0.984 26 I CA -0.705 60.607 61.300 0.020 0.000 1.250 26 I CB 1.042 39.062 38.000 0.033 0.000 1.389 26 I HN 0.589 nan 8.210 nan 0.000 0.488 27 N N 1.930 120.636 118.700 0.010 0.000 2.747 27 N HA -0.127 4.619 4.740 0.010 0.000 0.249 27 N C -0.665 174.857 175.510 0.019 0.000 1.107 27 N CA 0.632 53.691 53.050 0.014 0.000 0.707 27 N CB -1.411 37.093 38.487 0.028 0.000 1.054 27 N HN 0.513 nan 8.380 nan 0.000 0.555 28 V N 0.491 120.384 119.914 -0.035 0.000 2.461 28 V HA 0.551 4.677 4.120 0.010 0.000 0.275 28 V C 1.105 177.163 176.094 -0.060 0.000 1.047 28 V CA -0.672 61.590 62.300 -0.063 0.000 0.955 28 V CB 1.404 33.104 31.823 -0.205 0.000 0.988 28 V HN 0.382 nan 8.190 nan 0.000 0.471 29 A N 5.426 128.233 122.820 -0.021 0.000 2.388 29 A HA 0.647 4.972 4.320 0.010 0.000 0.257 29 A C -0.371 177.190 177.584 -0.037 0.000 1.095 29 A CA -0.219 51.799 52.037 -0.032 0.000 0.791 29 A CB 0.535 19.568 19.000 0.054 0.000 1.029 29 A HN 0.724 nan 8.150 nan 0.000 0.489 30 V N 4.313 124.143 119.914 -0.140 0.000 2.577 30 V HA 0.371 4.497 4.120 0.010 0.000 0.303 30 V C -0.671 175.259 176.094 -0.274 0.000 1.042 30 V CA -0.572 61.657 62.300 -0.119 0.000 0.872 30 V CB 1.633 33.381 31.823 -0.124 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 2.965 121.973 119.070 -0.103 0.000 2.529 31 H HA 0.637 5.199 4.556 0.009 0.000 0.348 31 H C -1.096 174.045 175.328 -0.312 0.000 1.079 31 H CA -0.458 55.452 56.048 -0.230 0.000 1.198 31 H CB 2.547 32.210 29.762 -0.164 0.000 1.521 31 H HN 0.415 nan 8.280 nan 0.000 0.514 32 V N 4.774 124.485 119.914 -0.338 0.000 2.513 32 V HA 0.370 4.496 4.120 0.010 0.000 0.299 32 V C -0.521 175.341 176.094 -0.386 0.000 1.035 32 V CA -0.613 61.593 62.300 -0.158 0.000 0.889 32 V CB 1.146 33.039 31.823 0.116 0.000 0.988 32 V HN 0.475 nan 8.190 nan 0.000 0.440 33 F N 2.524 122.568 119.950 0.156 0.000 2.593 33 F HA 0.750 5.283 4.527 0.009 0.000 0.320 33 F C 0.110 176.042 175.800 0.221 0.000 1.060 33 F CA -0.838 57.287 58.000 0.207 0.000 0.940 33 F CB 1.973 41.020 39.000 0.078 0.000 1.268 33 F HN 0.315 nan 8.300 nan 0.000 0.475 34 R N 1.724 122.456 120.500 0.385 0.000 2.561 34 R HA 0.371 4.717 4.340 0.010 0.000 0.297 34 R C -1.106 175.203 176.300 0.015 0.000 0.969 34 R CA -0.892 55.159 56.100 -0.081 0.000 0.879 34 R CB 1.739 31.769 30.300 -0.450 0.000 1.178 34 R HN 0.734 nan 8.270 nan 0.000 0.445 35 K N 2.672 122.909 120.400 -0.271 0.000 2.379 35 K HA 0.228 4.553 4.320 0.010 0.000 0.284 35 K C -0.411 175.986 176.600 -0.339 0.000 1.044 35 K CA -0.020 55.933 56.287 -0.556 0.000 0.974 35 K CB 0.984 32.979 32.500 -0.841 0.000 0.962 35 K HN 0.660 nan 8.250 nan 0.000 0.474 36 A N 3.284 125.949 122.820 -0.259 0.000 2.259 36 A HA 0.402 4.727 4.320 0.010 0.000 0.278 36 A C 1.130 178.610 177.584 -0.172 0.000 1.107 36 A CA 0.387 52.327 52.037 -0.161 0.000 0.828 36 A CB 0.464 19.408 19.000 -0.094 0.000 1.111 36 A HN 0.920 nan 8.150 nan 0.000 0.498 37 A N -0.070 122.679 122.820 -0.118 0.000 2.024 37 A HA -0.118 4.208 4.320 0.010 0.000 0.220 37 A C 1.242 178.762 177.584 -0.106 0.000 1.164 37 A CA 2.034 54.008 52.037 -0.105 0.000 0.643 37 A CB -0.611 18.346 19.000 -0.071 0.000 0.806 37 A HN 0.857 nan 8.150 nan 0.000 0.451 38 D N -2.382 117.955 120.400 -0.106 0.000 2.325 38 D HA 0.151 4.797 4.640 0.010 0.000 0.225 38 D C -0.214 176.004 176.300 -0.136 0.000 1.096 38 D CA 0.514 54.454 54.000 -0.099 0.000 0.844 38 D CB -0.222 40.535 40.800 -0.072 0.000 0.925 38 D HN 0.257 nan 8.370 nan 0.000 0.513 39 D N -0.741 119.542 120.400 -0.196 0.000 3.006 39 D HA -0.151 4.495 4.640 0.010 0.000 0.205 39 D C -0.223 175.864 176.300 -0.355 0.000 1.075 39 D CA 1.502 55.335 54.000 -0.277 0.000 1.000 39 D CB -1.723 38.953 40.800 -0.207 0.000 1.097 39 D HN 0.574 nan 8.370 nan 0.000 0.426 40 T N -3.162 111.226 114.554 -0.277 0.000 2.899 40 T HA 0.474 4.830 4.350 0.010 0.000 0.284 40 T C 0.213 174.723 174.700 -0.317 0.000 1.004 40 T CA -0.630 61.323 62.100 -0.244 0.000 1.043 40 T CB 0.895 69.711 68.868 -0.086 0.000 1.013 40 T HN 0.190 nan 8.240 nan 0.000 0.518 41 W N 1.511 122.777 121.300 -0.056 0.000 2.416 41 W HA 0.368 5.035 4.660 0.012 0.000 0.318 41 W C 0.559 177.133 176.519 0.092 0.000 1.150 41 W CA -0.690 56.639 57.345 -0.027 0.000 1.392 41 W CB 0.305 29.659 29.460 -0.177 0.000 1.311 41 W HN 0.646 nan 8.180 nan 0.000 0.436 42 E N 4.835 125.263 120.200 0.380 0.000 2.227 42 E HA 0.201 4.557 4.350 0.010 0.000 0.282 42 E C -2.111 174.768 176.600 0.465 0.000 1.015 42 E CA -2.046 54.553 56.400 0.332 0.000 0.823 42 E CB 0.923 30.740 29.700 0.195 0.000 1.081 42 E HN -0.048 nan 8.360 nan 0.000 0.396 43 P HA -0.074 nan 4.420 nan 0.000 0.264 43 P C -0.759 176.635 177.300 0.158 0.000 1.193 43 P CA 0.453 63.664 63.100 0.185 0.000 0.763 43 P CB 0.323 32.102 31.700 0.130 0.000 0.810 44 F N 3.558 123.454 119.950 -0.089 0.000 2.537 44 F HA 0.577 5.109 4.527 0.009 0.000 0.277 44 F C 0.310 176.080 175.800 -0.049 0.000 1.013 44 F CA 0.656 58.658 58.000 0.005 0.000 1.332 44 F CB 0.351 39.430 39.000 0.132 0.000 1.108 44 F HN 0.388 nan 8.300 nan 0.000 0.679 45 A N -0.486 122.255 122.820 -0.131 0.000 2.566 45 A HA 0.640 4.966 4.320 0.010 0.000 0.290 45 A C -1.160 176.293 177.584 -0.218 0.000 1.071 45 A CA 0.034 51.939 52.037 -0.219 0.000 0.658 45 A CB 0.510 19.371 19.000 -0.231 0.000 1.285 45 A HN 0.542 nan 8.150 nan 0.000 0.427 46 S N -0.931 114.626 115.700 -0.238 0.000 2.588 46 S HA 0.974 5.450 4.470 0.010 0.000 0.269 46 S C -0.220 174.223 174.600 -0.261 0.000 1.157 46 S CA 0.090 58.091 58.200 -0.333 0.000 0.824 46 S CB 1.186 64.069 63.200 -0.529 0.000 1.126 46 S HN 2.708 nan 8.310 nan 0.000 0.464 47 G N 0.295 108.925 108.800 -0.283 0.000 2.428 47 G HA2 0.635 4.601 3.960 0.010 0.000 0.304 47 G HA3 0.635 4.601 3.960 0.010 0.000 0.304 47 G C -2.256 172.541 174.900 -0.172 0.000 1.303 47 G CA -0.727 44.260 45.100 -0.188 0.000 0.825 47 G HN 1.054 nan 8.290 nan 0.000 0.484 48 K N -1.142 119.189 120.400 -0.115 0.000 2.435 48 K HA 0.734 5.060 4.320 0.010 0.000 0.251 48 K C -0.118 176.436 176.600 -0.077 0.000 0.954 48 K CA -0.670 55.562 56.287 -0.092 0.000 0.820 48 K CB 1.920 34.382 32.500 -0.064 0.000 1.292 48 K HN 0.780 nan 8.250 nan 0.000 0.436 49 T N -0.574 113.932 114.554 -0.081 0.000 2.926 49 T HA 0.118 4.474 4.350 0.010 0.000 0.307 49 T C 0.709 175.383 174.700 -0.043 0.000 1.059 49 T CA -0.400 61.655 62.100 -0.076 0.000 1.122 49 T CB 0.760 69.566 68.868 -0.104 0.000 0.972 49 T HN 0.725 nan 8.240 nan 0.000 0.545 50 S N 1.742 117.426 115.700 -0.026 0.000 2.632 50 S HA 0.213 4.689 4.470 0.010 0.000 0.267 50 S C 1.097 175.693 174.600 -0.007 0.000 1.193 50 S CA -0.708 57.489 58.200 -0.006 0.000 1.003 50 S CB 0.223 63.435 63.200 0.020 0.000 1.073 50 S HN 0.792 nan 8.310 nan 0.000 0.553 51 E N 0.151 120.352 120.200 0.001 0.000 2.265 51 E HA -0.052 4.304 4.350 0.010 0.000 0.196 51 E C 1.341 177.942 176.600 0.003 0.000 0.996 51 E CA 1.001 57.402 56.400 0.003 0.000 0.832 51 E CB -0.168 29.535 29.700 0.004 0.000 0.756 51 E HN 0.518 nan 8.360 nan 0.000 0.491 52 S N -0.856 114.847 115.700 0.005 0.000 2.575 52 S HA 0.156 4.632 4.470 0.010 0.000 0.215 52 S C 1.111 175.705 174.600 -0.010 0.000 0.966 52 S CA 0.458 58.662 58.200 0.007 0.000 0.911 52 S CB 0.836 64.051 63.200 0.025 0.000 0.780 52 S HN 0.491 nan 8.310 nan 0.000 0.514 53 G N 1.896 110.679 108.800 -0.029 0.000 2.153 53 G HA2 -0.227 3.739 3.960 0.010 0.000 0.252 53 G HA3 -0.227 3.739 3.960 0.010 0.000 0.252 53 G C -0.327 174.524 174.900 -0.081 0.000 0.994 53 G CA 0.015 45.075 45.100 -0.068 0.000 0.698 53 G HN 0.538 nan 8.290 nan 0.000 0.521 54 E N -1.013 119.153 120.200 -0.057 0.000 2.207 54 E HA 0.692 5.048 4.350 0.010 0.000 0.270 54 E C -0.871 175.654 176.600 -0.125 0.000 0.927 54 E CA -1.108 55.225 56.400 -0.111 0.000 0.799 54 E CB 2.304 31.982 29.700 -0.037 0.000 1.172 54 E HN 0.218 nan 8.360 nan 0.000 0.404 55 L N 2.941 124.014 121.223 -0.251 0.000 2.406 55 L HA 0.322 4.668 4.340 0.010 0.000 0.270 55 L C -1.328 175.362 176.870 -0.299 0.000 0.982 55 L CA -0.301 54.428 54.840 -0.186 0.000 0.843 55 L CB 0.819 42.788 42.059 -0.150 0.000 1.225 55 L HN 0.562 nan 8.230 nan 0.000 0.412 56 H N 3.121 122.153 119.070 -0.063 0.000 2.676 56 H HA 0.573 5.134 4.556 0.008 0.000 0.352 56 H C 0.734 176.021 175.328 -0.068 0.000 1.193 56 H CA -0.012 56.000 56.048 -0.060 0.000 1.243 56 H CB 1.995 31.728 29.762 -0.048 0.000 1.751 56 H HN 0.797 nan 8.280 nan 0.000 0.567 57 G N 0.815 109.655 108.800 0.067 0.000 2.153 57 G HA2 -0.272 3.693 3.960 0.010 0.000 0.252 57 G HA3 -0.272 3.693 3.960 0.010 0.000 0.252 57 G C 1.116 175.985 174.900 -0.053 0.000 0.994 57 G CA 0.594 45.695 45.100 0.001 0.000 0.698 57 G HN 0.539 nan 8.290 nan 0.000 0.521 58 L N -1.003 120.174 121.223 -0.077 0.000 2.131 58 L HA 0.152 4.497 4.340 0.010 0.000 0.210 58 L C 1.736 178.524 176.870 -0.137 0.000 1.092 58 L CA 1.988 56.761 54.840 -0.112 0.000 0.759 58 L CB -0.094 41.901 42.059 -0.108 0.000 0.903 58 L HN 0.481 nan 8.230 nan 0.000 0.435 59 T N -2.365 112.123 114.554 -0.111 0.000 2.671 59 T HA 0.435 4.791 4.350 0.010 0.000 0.300 59 T C -0.962 173.721 174.700 -0.029 0.000 1.238 59 T CA -0.151 61.896 62.100 -0.088 0.000 1.020 59 T CB 1.703 70.575 68.868 0.007 0.000 1.503 59 T HN 0.156 nan 8.240 nan 0.000 0.497 60 T N -1.028 113.550 114.554 0.041 0.000 2.916 60 T HA 0.552 4.908 4.350 0.010 0.000 0.292 60 T C 0.803 175.596 174.700 0.155 0.000 1.064 60 T CA -0.635 61.507 62.100 0.071 0.000 1.011 60 T CB 1.676 70.574 68.868 0.050 0.000 1.152 60 T HN 0.618 nan 8.240 nan 0.000 0.510 61 E N 0.266 120.548 120.200 0.137 0.000 2.130 61 E HA -0.194 4.162 4.350 0.010 0.000 0.196 61 E C 1.649 178.350 176.600 0.168 0.000 0.998 61 E CA 1.595 58.096 56.400 0.168 0.000 0.806 61 E CB -0.029 29.739 29.700 0.113 0.000 0.738 61 E HN 0.708 nan 8.360 nan 0.000 0.459 62 E N 0.468 120.747 120.200 0.132 0.000 2.072 62 E HA -0.157 4.199 4.350 0.010 0.000 0.190 62 E C 1.810 178.505 176.600 0.159 0.000 0.982 62 E CA 0.908 57.378 56.400 0.117 0.000 0.803 62 E CB 0.030 29.779 29.700 0.082 0.000 0.755 62 E HN 0.239 nan 8.360 nan 0.000 0.453 63 E N -0.629 119.691 120.200 0.200 0.000 2.170 63 E HA -0.079 4.277 4.350 0.010 0.000 0.191 63 E C -0.052 176.835 176.600 0.478 0.000 0.981 63 E CA 0.001 56.564 56.400 0.272 0.000 0.830 63 E CB 0.103 29.915 29.700 0.187 0.000 0.775 63 E HN 0.134 nan 8.360 nan 0.000 0.470 64 F N 3.373 123.487 119.950 0.274 0.000 2.626 64 F HA 0.142 4.676 4.527 0.011 0.000 0.353 64 F C 0.076 175.966 175.800 0.149 0.000 1.230 64 F CA -1.125 57.009 58.000 0.223 0.000 1.298 64 F CB -0.475 38.593 39.000 0.112 0.000 1.670 64 F HN -0.213 nan 8.300 nan 0.000 0.633 65 V N 0.337 120.331 119.914 0.134 0.000 3.441 65 V HA 0.328 4.454 4.120 0.010 0.000 0.300 65 V C 0.663 176.706 176.094 -0.086 0.000 1.062 65 V CA -1.163 61.149 62.300 0.021 0.000 1.064 65 V CB 0.379 32.246 31.823 0.072 0.000 1.197 65 V HN 0.408 nan 8.190 nan 0.000 0.451 66 E N 0.393 120.554 120.200 -0.066 0.000 2.481 66 E HA 0.426 4.782 4.350 0.010 0.000 0.263 66 E C 0.263 176.814 176.600 -0.081 0.000 0.992 66 E CA 1.206 57.564 56.400 -0.070 0.000 0.938 66 E CB 0.429 30.101 29.700 -0.046 0.000 0.933 66 E HN 1.155 nan 8.360 nan 0.000 0.453 67 G N 1.926 110.662 108.800 -0.106 0.000 2.313 67 G HA2 0.226 4.192 3.960 0.010 0.000 0.296 67 G HA3 0.226 4.192 3.960 0.010 0.000 0.296 67 G C -1.371 173.326 174.900 -0.338 0.000 1.356 67 G CA -1.017 43.904 45.100 -0.298 0.000 0.833 67 G HN 0.412 nan 8.290 nan 0.000 0.552 68 I N 0.847 121.152 120.570 -0.441 0.000 2.321 68 I HA 0.440 4.616 4.170 0.010 0.000 0.291 68 I C -0.864 175.007 176.117 -0.410 0.000 0.998 68 I CA -0.604 60.513 61.300 -0.304 0.000 1.227 68 I CB 1.169 39.066 38.000 -0.172 0.000 1.368 68 I HN 0.376 nan 8.210 nan 0.000 0.466 69 Y N 4.990 125.071 120.300 -0.366 0.000 2.468 69 Y HA 0.485 5.041 4.550 0.010 0.000 0.342 69 Y C 0.020 175.765 175.900 -0.259 0.000 1.021 69 Y CA -0.800 57.087 58.100 -0.354 0.000 1.079 69 Y CB 1.865 39.886 38.460 -0.732 0.000 1.226 69 Y HN 0.398 nan 8.280 nan 0.000 0.460 70 K N 1.870 122.263 120.400 -0.012 0.000 2.376 70 K HA 0.698 5.024 4.320 0.010 0.000 0.257 70 K C -2.032 174.608 176.600 0.068 0.000 0.939 70 K CA -0.597 55.602 56.287 -0.148 0.000 0.809 70 K CB 1.263 33.278 32.500 -0.809 0.000 1.121 70 K HN 0.525 nan 8.250 nan 0.000 0.425 71 V N 4.506 124.492 119.914 0.120 0.000 2.328 71 V HA 0.253 4.379 4.120 0.010 0.000 0.278 71 V C -0.564 175.553 176.094 0.040 0.000 1.021 71 V CA -0.640 61.726 62.300 0.110 0.000 0.838 71 V CB 1.209 33.119 31.823 0.145 0.000 0.999 71 V HN 0.806 nan 8.190 nan 0.000 0.447 72 E N 5.329 125.553 120.200 0.040 0.000 2.113 72 E HA 0.501 4.857 4.350 0.010 0.000 0.273 72 E C -0.933 175.658 176.600 -0.015 0.000 0.924 72 E CA -0.409 55.957 56.400 -0.056 0.000 0.764 72 E CB 2.125 31.755 29.700 -0.116 0.000 1.104 72 E HN 0.570 nan 8.360 nan 0.000 0.406 73 I N 2.393 122.934 120.570 -0.049 0.000 2.321 73 I HA 0.070 4.246 4.170 0.010 0.000 0.291 73 I C 0.207 176.324 176.117 -0.001 0.000 0.998 73 I CA -0.626 60.646 61.300 -0.048 0.000 1.227 73 I CB 1.101 39.028 38.000 -0.121 0.000 1.368 73 I HN 0.362 nan 8.210 nan 0.000 0.466 74 D N 4.919 125.339 120.400 0.034 0.000 2.551 74 D HA 0.003 4.649 4.640 0.010 0.000 0.223 74 D C 1.473 177.808 176.300 0.059 0.000 1.144 74 D CA -0.073 53.975 54.000 0.080 0.000 1.025 74 D CB 0.508 41.369 40.800 0.101 0.000 1.085 74 D HN 0.672 nan 8.370 nan 0.000 0.506 75 T N -0.307 114.284 114.554 0.062 0.000 2.904 75 T HA -0.149 4.207 4.350 0.010 0.000 0.267 75 T C 1.779 176.611 174.700 0.220 0.000 1.059 75 T CA 0.763 62.910 62.100 0.078 0.000 1.137 75 T CB 0.004 68.943 68.868 0.119 0.000 0.879 75 T HN 0.274 nan 8.240 nan 0.000 0.467 76 K N 1.092 121.618 120.400 0.209 0.000 2.057 76 K HA -0.062 4.264 4.320 0.010 0.000 0.207 76 K C 2.508 179.214 176.600 0.177 0.000 1.049 76 K CA 1.455 57.873 56.287 0.218 0.000 0.931 76 K CB -0.321 32.251 32.500 0.119 0.000 0.714 76 K HN 0.333 nan 8.250 nan 0.000 0.440 77 S N 0.092 115.865 115.700 0.123 0.000 2.382 77 S HA -0.162 4.313 4.470 0.010 0.000 0.228 77 S C 1.536 176.175 174.600 0.065 0.000 1.027 77 S CA 1.140 59.391 58.200 0.085 0.000 0.991 77 S CB -0.454 62.788 63.200 0.071 0.000 0.823 77 S HN 0.425 nan 8.310 nan 0.000 0.469 78 Y N 0.924 121.172 120.300 -0.087 0.000 2.097 78 Y HA -0.220 4.333 4.550 0.005 0.000 0.282 78 Y C 1.878 177.654 175.900 -0.206 0.000 1.152 78 Y CA 1.466 59.428 58.100 -0.230 0.000 1.136 78 Y CB -0.583 37.618 38.460 -0.432 0.000 0.975 78 Y HN 0.281 nan 8.280 nan 0.000 0.498 79 W N 0.728 122.058 121.300 0.049 0.000 2.388 79 W HA -0.132 4.534 4.660 0.010 0.000 0.294 79 W C 2.340 178.816 176.519 -0.072 0.000 1.212 79 W CA 0.828 58.150 57.345 -0.038 0.000 1.271 79 W CB -0.133 29.374 29.460 0.079 0.000 1.126 79 W HN -0.164 nan 8.180 nan 0.000 0.535 80 K N 0.280 120.787 120.400 0.178 0.000 2.097 80 K HA -0.106 4.220 4.320 0.010 0.000 0.206 80 K C 2.056 178.673 176.600 0.028 0.000 1.049 80 K CA 1.430 57.774 56.287 0.095 0.000 0.933 80 K CB -0.910 31.634 32.500 0.074 0.000 0.717 80 K HN 0.177 nan 8.250 nan 0.000 0.442 81 A N 0.827 123.627 122.820 -0.034 0.000 2.067 81 A HA -0.047 4.279 4.320 0.010 0.000 0.219 81 A C 1.907 179.438 177.584 -0.088 0.000 1.158 81 A CA 0.884 52.879 52.037 -0.071 0.000 0.661 81 A CB -0.332 18.602 19.000 -0.110 0.000 0.801 81 A HN 0.195 nan 8.150 nan 0.000 0.452 82 L N -1.376 119.786 121.223 -0.100 0.000 2.611 82 L HA 0.260 4.606 4.340 0.010 0.000 0.229 82 L C 1.547 178.439 176.870 0.036 0.000 1.137 82 L CA 0.482 55.291 54.840 -0.051 0.000 0.901 82 L CB -0.014 42.002 42.059 -0.071 0.000 1.098 82 L HN 0.526 nan 8.230 nan 0.000 0.456 83 G N 0.769 109.594 108.800 0.042 0.000 2.157 83 G HA2 -0.268 3.698 3.960 0.010 0.000 0.248 83 G HA3 -0.268 3.698 3.960 0.010 0.000 0.248 83 G C 0.124 175.068 174.900 0.074 0.000 0.979 83 G CA -0.213 44.917 45.100 0.051 0.000 0.650 83 G HN 0.280 nan 8.290 nan 0.000 0.529 84 I N 1.532 122.174 120.570 0.120 0.000 2.392 84 I HA 0.434 4.610 4.170 0.010 0.000 0.295 84 I C 0.216 176.399 176.117 0.109 0.000 0.985 84 I CA -0.620 60.751 61.300 0.118 0.000 1.221 84 I CB 1.982 40.072 38.000 0.150 0.000 1.366 84 I HN 0.018 nan 8.210 nan 0.000 0.467 85 S N 7.750 123.487 115.700 0.061 0.000 2.415 85 S HA 0.347 4.822 4.470 0.010 0.000 0.313 85 S C -2.088 172.487 174.600 -0.042 0.000 1.067 85 S CA -1.049 57.171 58.200 0.034 0.000 1.099 85 S CB 0.238 63.458 63.200 0.034 0.000 0.991 85 S HN 0.435 nan 8.310 nan 0.000 0.491 86 P HA 0.319 nan 4.420 nan 0.000 0.281 86 P C 0.565 177.632 177.300 -0.388 0.000 1.281 86 P CA -0.753 62.177 63.100 -0.284 0.000 0.811 86 P CB 0.722 32.360 31.700 -0.103 0.000 1.154 87 F N 0.255 119.718 119.950 -0.811 0.000 2.149 87 F HA 0.029 4.561 4.527 0.008 0.000 0.294 87 F C 0.984 176.498 175.800 -0.478 0.000 1.095 87 F CA 0.983 58.508 58.000 -0.792 0.000 1.276 87 F CB -0.714 37.651 39.000 -1.058 0.000 1.023 87 F HN 0.272 nan 8.300 nan 0.000 0.480 88 H N 0.516 119.495 119.070 -0.153 0.000 2.562 88 H HA 0.157 4.719 4.556 0.009 0.000 0.352 88 H C 1.221 176.434 175.328 -0.190 0.000 1.125 88 H CA -0.108 55.833 56.048 -0.178 0.000 1.379 88 H CB 0.713 30.530 29.762 0.092 0.000 1.464 88 H HN 0.065 nan 8.280 nan 0.000 0.563 89 E N 1.280 121.371 120.200 -0.183 0.000 2.152 89 E HA -0.056 4.300 4.350 0.010 0.000 0.192 89 E C -0.057 176.503 176.600 -0.068 0.000 0.983 89 E CA 1.073 57.366 56.400 -0.179 0.000 0.818 89 E CB 0.081 29.600 29.700 -0.301 0.000 0.758 89 E HN 0.792 nan 8.360 nan 0.000 0.467 90 H N -3.256 115.842 119.070 0.046 0.000 2.876 90 H HA 0.621 5.182 4.556 0.009 0.000 0.284 90 H C -1.447 173.793 175.328 -0.146 0.000 1.445 90 H CA -0.697 55.335 56.048 -0.028 0.000 1.141 90 H CB 0.625 30.365 29.762 -0.037 0.000 1.816 90 H HN -0.041 nan 8.280 nan 0.000 0.511 91 A N 0.419 123.173 122.820 -0.110 0.000 2.303 91 A HA 0.572 4.898 4.320 0.010 0.000 0.320 91 A C -0.803 176.719 177.584 -0.103 0.000 1.192 91 A CA -0.686 51.027 52.037 -0.539 0.000 0.821 91 A CB 0.504 18.771 19.000 -1.221 0.000 1.188 91 A HN 0.607 nan 8.150 nan 0.000 0.492 92 E N 1.655 121.902 120.200 0.078 0.000 2.186 92 E HA 0.376 4.732 4.350 0.010 0.000 0.255 92 E C -1.030 175.636 176.600 0.110 0.000 0.881 92 E CA -0.532 55.906 56.400 0.064 0.000 0.752 92 E CB 2.100 31.837 29.700 0.061 0.000 1.176 92 E HN 0.545 nan 8.360 nan 0.000 0.421 93 V N 3.081 123.060 119.914 0.108 0.000 2.370 93 V HA 0.498 4.624 4.120 0.010 0.000 0.279 93 V C -0.707 175.551 176.094 0.272 0.000 1.029 93 V CA -0.305 62.107 62.300 0.186 0.000 0.870 93 V CB 1.260 33.181 31.823 0.163 0.000 0.984 93 V HN 0.312 nan 8.190 nan 0.000 0.451 94 V N 8.294 128.373 119.914 0.276 0.000 2.495 94 V HA 0.784 4.910 4.120 0.010 0.000 0.298 94 V C -0.309 176.019 176.094 0.391 0.000 1.031 94 V CA -0.374 62.083 62.300 0.262 0.000 0.871 94 V CB 1.146 33.079 31.823 0.184 0.000 0.988 94 V HN 1.105 nan 8.190 nan 0.000 0.432 95 F N 0.852 120.882 119.950 0.133 0.000 2.703 95 F HA 0.653 5.185 4.527 0.010 0.000 0.308 95 F C -0.525 175.336 175.800 0.102 0.000 1.126 95 F CA -0.863 57.197 58.000 0.100 0.000 0.959 95 F CB 1.058 40.095 39.000 0.062 0.000 1.297 95 F HN 0.259 nan 8.300 nan 0.000 0.441 96 T N 2.476 117.125 114.554 0.157 0.000 2.832 96 T HA 0.691 5.047 4.350 0.010 0.000 0.296 96 T C -0.065 174.715 174.700 0.133 0.000 0.968 96 T CA 0.179 62.311 62.100 0.053 0.000 1.107 96 T CB 0.920 69.828 68.868 0.066 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.517 97 A N 3.348 126.163 122.820 -0.009 0.000 2.355 97 A HA 0.689 5.015 4.320 0.010 0.000 0.324 97 A C 0.565 178.133 177.584 -0.027 0.000 1.117 97 A CA -0.980 51.014 52.037 -0.072 0.000 0.785 97 A CB 0.231 18.912 19.000 -0.531 0.000 1.254 97 A HN 0.968 nan 8.150 nan 0.000 0.453 98 N N 0.379 119.165 118.700 0.143 0.000 2.782 98 N HA -0.218 4.528 4.740 0.010 0.000 0.251 98 N C 0.525 176.067 175.510 0.054 0.000 1.101 98 N CA 0.984 54.083 53.050 0.083 0.000 0.764 98 N CB -0.606 37.839 38.487 -0.070 0.000 1.122 98 N HN 0.874 nan 8.380 nan 0.000 0.561 99 D N -0.376 120.069 120.400 0.075 0.000 2.312 99 D HA -0.037 4.609 4.640 0.010 0.000 0.211 99 D C 0.425 176.750 176.300 0.042 0.000 0.964 99 D CA 0.979 55.006 54.000 0.045 0.000 0.877 99 D CB -0.057 40.770 40.800 0.045 0.000 0.924 99 D HN 0.319 nan 8.370 nan 0.000 0.515 100 S N -0.253 115.480 115.700 0.055 0.000 2.588 100 S HA 0.571 5.047 4.470 0.010 0.000 0.245 100 S C 0.639 175.260 174.600 0.035 0.000 1.021 100 S CA -0.215 58.008 58.200 0.039 0.000 1.006 100 S CB 0.829 64.052 63.200 0.038 0.000 0.830 100 S HN 0.745 nan 8.310 nan 0.000 0.468 101 G N 2.369 111.192 108.800 0.038 0.000 2.497 101 G HA2 0.016 3.982 3.960 0.010 0.000 0.686 101 G HA3 0.016 3.982 3.960 0.010 0.000 0.686 101 G C -3.558 171.373 174.900 0.052 0.000 1.288 101 G CA -1.382 43.740 45.100 0.036 0.000 0.899 101 G HN 0.060 nan 8.290 nan 0.000 0.608 102 P HA 0.370 nan 4.420 nan 0.000 0.264 102 P C -0.176 177.165 177.300 0.068 0.000 1.193 102 P CA 0.168 63.318 63.100 0.083 0.000 0.763 102 P CB 0.561 32.309 31.700 0.081 0.000 0.810 103 R N 2.571 123.129 120.500 0.097 0.000 2.867 103 R HA 0.495 4.840 4.340 0.010 0.000 0.268 103 R C 0.130 176.391 176.300 -0.066 0.000 1.014 103 R CA -0.978 55.069 56.100 -0.088 0.000 0.946 103 R CB 1.750 31.834 30.300 -0.361 0.000 1.208 103 R HN 0.460 nan 8.270 nan 0.000 0.477 104 R N 1.232 121.618 120.500 -0.191 0.000 2.312 104 R HA 0.408 4.754 4.340 0.010 0.000 0.311 104 R C -0.777 175.340 176.300 -0.306 0.000 1.004 104 R CA -0.442 55.601 56.100 -0.096 0.000 0.902 104 R CB 0.862 31.134 30.300 -0.046 0.000 1.073 104 R HN 0.451 nan 8.270 nan 0.000 0.457 105 Y N 0.384 120.704 120.300 0.034 0.000 2.341 105 Y HA 0.260 4.815 4.550 0.009 0.000 0.338 105 Y C 0.217 176.067 175.900 -0.082 0.000 0.965 105 Y CA -0.633 57.449 58.100 -0.031 0.000 1.108 105 Y CB 2.437 40.888 38.460 -0.015 0.000 1.180 105 Y HN 0.417 nan 8.280 nan 0.000 0.458 106 T N 5.314 119.880 114.554 0.019 0.000 2.770 106 T HA 0.462 4.818 4.350 0.010 0.000 0.283 106 T C -0.397 174.274 174.700 -0.049 0.000 0.988 106 T CA -0.532 61.551 62.100 -0.029 0.000 0.957 106 T CB 0.342 69.186 68.868 -0.041 0.000 0.930 106 T HN 0.261 nan 8.240 nan 0.000 0.443 107 I N 3.475 124.002 120.570 -0.072 0.000 2.307 107 I HA 0.482 4.657 4.170 0.010 0.000 0.289 107 I C 0.516 176.594 176.117 -0.064 0.000 1.021 107 I CA -0.986 60.263 61.300 -0.084 0.000 1.224 107 I CB 0.277 38.223 38.000 -0.091 0.000 1.376 107 I HN 0.630 nan 8.210 nan 0.000 0.470 108 A N 5.834 128.628 122.820 -0.044 0.000 2.292 108 A HA 0.874 5.200 4.320 0.010 0.000 0.319 108 A C -0.113 177.468 177.584 -0.005 0.000 1.206 108 A CA -0.448 51.570 52.037 -0.032 0.000 0.835 108 A CB 1.028 20.015 19.000 -0.022 0.000 1.164 108 A HN 0.808 nan 8.150 nan 0.000 0.505 109 A N 1.882 124.694 122.820 -0.012 0.000 2.386 109 A HA 0.713 5.039 4.320 0.010 0.000 0.311 109 A C -1.248 176.352 177.584 0.026 0.000 1.068 109 A CA -0.451 51.601 52.037 0.025 0.000 0.743 109 A CB 1.220 20.203 19.000 -0.028 0.000 1.258 109 A HN 1.511 nan 8.150 nan 0.000 0.429 110 L N 2.902 124.181 121.223 0.092 0.000 2.349 110 L HA 0.678 5.024 4.340 0.010 0.000 0.278 110 L C -1.356 175.619 176.870 0.176 0.000 0.996 110 L CA -0.233 54.666 54.840 0.098 0.000 0.825 110 L CB 1.122 43.235 42.059 0.090 0.000 1.243 110 L HN 0.620 nan 8.230 nan 0.000 0.412 111 L N 4.352 125.692 121.223 0.195 0.000 2.307 111 L HA 0.717 5.063 4.340 0.010 0.000 0.284 111 L C -0.111 177.102 176.870 0.572 0.000 1.023 111 L CA -0.367 54.699 54.840 0.377 0.000 0.810 111 L CB 1.741 43.976 42.059 0.292 0.000 1.231 111 L HN 0.632 nan 8.230 nan 0.000 0.423 112 S N 1.960 117.960 115.700 0.499 0.000 2.632 112 S HA 0.468 4.944 4.470 0.010 0.000 0.289 112 S C -2.107 172.411 174.600 -0.137 0.000 1.115 112 S CA -1.027 57.315 58.200 0.238 0.000 0.889 112 S CB 2.346 65.627 63.200 0.136 0.000 1.116 112 S HN 0.350 nan 8.310 nan 0.000 0.486 113 P HA -0.025 nan 4.420 nan 0.000 0.218 113 P C 0.050 177.190 177.300 -0.267 0.000 1.148 113 P CA 1.325 63.924 63.100 -0.835 0.000 0.822 113 P CB 0.050 31.402 31.700 -0.580 0.000 0.784 114 Y N -2.041 118.201 120.300 -0.098 0.000 2.660 114 Y HA 0.448 5.003 4.550 0.008 0.000 0.254 114 Y C 0.606 176.589 175.900 0.139 0.000 1.176 114 Y CA -0.091 58.008 58.100 -0.003 0.000 1.195 114 Y CB 0.620 39.003 38.460 -0.128 0.000 1.190 114 Y HN -0.190 nan 8.280 nan 0.000 0.535 115 S N 0.088 115.993 115.700 0.342 0.000 2.537 115 S HA 0.603 5.079 4.470 0.010 0.000 0.271 115 S C -1.756 173.019 174.600 0.291 0.000 1.148 115 S CA -0.531 57.844 58.200 0.292 0.000 0.868 115 S CB 0.775 64.061 63.200 0.142 0.000 1.115 115 S HN 0.201 nan 8.310 nan 0.000 0.461 116 Y N 0.484 120.807 120.300 0.038 0.000 2.588 116 Y HA 0.862 5.418 4.550 0.010 0.000 0.343 116 Y C -1.006 174.894 175.900 -0.000 0.000 1.065 116 Y CA -0.836 57.272 58.100 0.014 0.000 1.038 116 Y CB 1.225 39.661 38.460 -0.040 0.000 1.297 116 Y HN 0.450 nan 8.280 nan 0.000 0.467 117 S N 1.413 117.194 115.700 0.135 0.000 2.513 117 S HA 0.725 5.201 4.470 0.010 0.000 0.299 117 S C -0.931 173.793 174.600 0.206 0.000 1.087 117 S CA -0.658 57.563 58.200 0.035 0.000 1.012 117 S CB 1.627 64.847 63.200 0.033 0.000 1.044 117 S HN 0.893 nan 8.310 nan 0.000 0.485 118 T N -0.703 113.939 114.554 0.147 0.000 2.876 118 T HA 0.780 5.136 4.350 0.010 0.000 0.289 118 T C -0.521 174.214 174.700 0.058 0.000 1.014 118 T CA -0.694 61.494 62.100 0.145 0.000 0.986 118 T CB 1.799 70.799 68.868 0.219 0.000 1.021 118 T HN 0.453 nan 8.240 nan 0.000 0.458 119 T N 0.636 115.207 114.554 0.027 0.000 2.903 119 T HA 0.728 5.084 4.350 0.010 0.000 0.299 119 T C -1.283 173.402 174.700 -0.024 0.000 1.093 119 T CA -0.502 61.600 62.100 0.003 0.000 1.002 119 T CB 1.306 70.175 68.868 0.002 0.000 1.127 119 T HN 1.170 nan 8.240 nan 0.000 0.488 120 A N 2.733 125.533 122.820 -0.034 0.000 2.330 120 A HA 0.761 5.087 4.320 0.010 0.000 0.327 120 A C -0.881 176.682 177.584 -0.036 0.000 1.155 120 A CA -0.548 51.456 52.037 -0.055 0.000 0.803 120 A CB 1.196 20.147 19.000 -0.082 0.000 1.208 120 A HN 0.712 nan 8.150 nan 0.000 0.477 121 V N 3.138 123.027 119.914 -0.043 0.000 2.357 121 V HA 0.434 4.560 4.120 0.010 0.000 0.284 121 V C -0.423 175.617 176.094 -0.090 0.000 1.018 121 V CA -0.454 61.815 62.300 -0.051 0.000 0.841 121 V CB 1.181 32.978 31.823 -0.043 0.000 0.991 121 V HN 0.610 nan 8.190 nan 0.000 0.437 122 V N 4.661 124.503 119.914 -0.121 0.000 2.409 122 V HA 0.687 4.813 4.120 0.010 0.000 0.291 122 V C 0.257 176.233 176.094 -0.197 0.000 1.020 122 V CA -0.303 61.845 62.300 -0.253 0.000 0.848 122 V CB 1.944 33.618 31.823 -0.249 0.000 0.990 122 V HN 1.013 nan 8.190 nan 0.000 0.430 123 T N 0.644 115.066 114.554 -0.221 0.000 2.916 123 T HA 0.510 4.866 4.350 0.010 0.000 0.292 123 T C -0.624 174.000 174.700 -0.127 0.000 1.055 123 T CA -0.851 61.169 62.100 -0.133 0.000 1.009 123 T CB 2.102 70.918 68.868 -0.087 0.000 1.118 123 T HN 0.402 nan 8.240 nan 0.000 0.497 124 N N 3.033 121.687 118.700 -0.077 0.000 2.457 124 N HA 0.405 5.151 4.740 0.010 0.000 0.250 124 N C -1.888 173.602 175.510 -0.032 0.000 0.982 124 N CA -1.432 51.586 53.050 -0.053 0.000 0.941 124 N CB 0.711 39.177 38.487 -0.036 0.000 1.120 124 N HN 0.624 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.707 31.700 0.011 0.000 0.726