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 1zcr_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 175.011 174.990 0.035 0.000 1.270 10 C CA 0.000 59.039 59.018 0.035 0.000 1.963 10 C CB 0.000 27.780 27.740 0.067 0.000 2.134 11 P HA 0.146 nan 4.420 nan 0.000 0.231 11 P C -0.037 177.275 177.300 0.020 0.000 1.168 11 P CA 0.490 63.646 63.100 0.093 0.000 0.779 11 P CB 0.393 32.223 31.700 0.216 0.000 0.844 12 L N 0.087 121.214 121.223 -0.160 0.000 2.446 12 L HA 0.565 4.907 4.340 0.003 0.000 0.268 12 L C -1.064 175.729 176.870 -0.128 0.000 0.975 12 L CA -0.737 53.982 54.840 -0.201 0.000 0.848 12 L CB 1.797 43.530 42.059 -0.544 0.000 1.225 12 L HN -0.210 nan 8.230 nan 0.000 0.410 13 M N 5.163 124.710 119.600 -0.088 0.000 2.530 13 M HA 0.669 5.151 4.480 0.003 0.000 0.307 13 M C -1.845 174.369 176.300 -0.144 0.000 1.161 13 M CA -0.644 54.564 55.300 -0.153 0.000 0.903 13 M CB 2.296 34.800 32.600 -0.160 0.000 1.711 13 M HN 0.354 nan 8.290 nan 0.000 0.451 14 V N 4.027 123.828 119.914 -0.189 0.000 2.540 14 V HA 0.545 4.667 4.120 0.003 0.000 0.302 14 V C -0.688 175.304 176.094 -0.170 0.000 1.035 14 V CA -0.811 61.402 62.300 -0.144 0.000 0.873 14 V CB 2.029 33.782 31.823 -0.118 0.000 0.992 14 V HN 0.853 nan 8.190 nan 0.000 0.428 15 K N 3.657 123.980 120.400 -0.129 0.000 2.397 15 K HA 0.820 5.142 4.320 0.003 0.000 0.253 15 K C -1.874 174.663 176.600 -0.105 0.000 0.932 15 K CA -0.480 55.737 56.287 -0.118 0.000 0.795 15 K CB 2.205 34.651 32.500 -0.090 0.000 1.159 15 K HN 0.476 nan 8.250 nan 0.000 0.424 16 V N 5.488 125.329 119.914 -0.123 0.000 2.588 16 V HA 0.479 4.600 4.120 0.003 0.000 0.304 16 V C -0.591 175.417 176.094 -0.143 0.000 1.042 16 V CA -0.887 61.323 62.300 -0.149 0.000 0.877 16 V CB 1.497 33.183 31.823 -0.227 0.000 0.996 16 V HN 0.722 nan 8.190 nan 0.000 0.425 17 L N 2.861 124.021 121.223 -0.105 0.000 2.333 17 L HA 0.663 5.005 4.340 0.003 0.000 0.269 17 L C -0.649 176.189 176.870 -0.053 0.000 1.010 17 L CA -0.601 54.200 54.840 -0.065 0.000 0.818 17 L CB 2.168 44.220 42.059 -0.011 0.000 1.306 17 L HN 0.572 nan 8.230 nan 0.000 0.430 18 D N 0.916 121.316 120.400 -0.000 0.000 2.349 18 D HA 0.348 4.990 4.640 0.003 0.000 0.232 18 D C 0.330 176.736 176.300 0.178 0.000 1.071 18 D CA -0.322 53.739 54.000 0.102 0.000 0.832 18 D CB 2.222 43.099 40.800 0.128 0.000 1.086 18 D HN 0.602 nan 8.370 nan 0.000 0.504 19 A N 3.345 126.313 122.820 0.247 0.000 2.169 19 A HA 0.037 4.359 4.320 0.003 0.000 0.212 19 A C 1.871 179.572 177.584 0.194 0.000 1.153 19 A CA 0.394 52.546 52.037 0.192 0.000 0.756 19 A CB 0.169 19.277 19.000 0.180 0.000 0.813 19 A HN 0.483 nan 8.150 nan 0.000 0.471 20 V N -0.434 119.647 119.914 0.278 0.000 2.500 20 V HA -0.077 4.045 4.120 0.003 0.000 0.243 20 V C 2.365 178.563 176.094 0.173 0.000 1.039 20 V CA 1.648 64.083 62.300 0.226 0.000 1.053 20 V CB -0.511 31.499 31.823 0.312 0.000 0.695 20 V HN 0.518 nan 8.190 nan 0.000 0.463 21 R N -0.091 120.520 120.500 0.185 0.000 2.265 21 R HA 0.274 4.616 4.340 0.003 0.000 0.194 21 R C 1.360 177.717 176.300 0.095 0.000 0.931 21 R CA 0.641 56.817 56.100 0.128 0.000 1.032 21 R CB 0.360 30.738 30.300 0.129 0.000 0.980 21 R HN 0.519 nan 8.270 nan 0.000 0.497 22 G N 2.318 111.177 108.800 0.098 0.000 2.333 22 G HA2 -0.275 3.687 3.960 0.003 0.000 0.296 22 G HA3 -0.275 3.687 3.960 0.003 0.000 0.296 22 G C -0.187 174.747 174.900 0.056 0.000 1.059 22 G CA 0.578 45.720 45.100 0.070 0.000 1.050 22 G HN 0.439 nan 8.290 nan 0.000 0.508 23 S N -1.624 114.111 115.700 0.059 0.000 2.607 23 S HA 0.867 5.339 4.470 0.003 0.000 0.273 23 S C -3.137 171.478 174.600 0.026 0.000 1.148 23 S CA -1.552 56.674 58.200 0.043 0.000 0.833 23 S CB 2.909 66.141 63.200 0.052 0.000 1.130 23 S HN 0.106 nan 8.310 nan 0.000 0.470 24 P HA 0.373 nan 4.420 nan 0.000 0.269 24 P C -1.016 176.264 177.300 -0.033 0.000 1.209 24 P CA -0.132 62.956 63.100 -0.021 0.000 0.776 24 P CB 0.277 31.969 31.700 -0.014 0.000 0.876 25 A N 4.150 126.895 122.820 -0.125 0.000 2.294 25 A HA 0.505 4.827 4.320 0.003 0.000 0.316 25 A C 0.408 177.897 177.584 -0.158 0.000 1.359 25 A CA -0.654 51.233 52.037 -0.251 0.000 0.956 25 A CB -0.826 17.751 19.000 -0.705 0.000 1.155 25 A HN 0.614 nan 8.150 nan 0.000 0.544 26 I N -0.168 120.414 120.570 0.020 0.000 2.566 26 I HA 0.548 4.720 4.170 0.003 0.000 0.303 26 I C 0.574 176.721 176.117 0.051 0.000 0.983 26 I CA -0.649 60.661 61.300 0.017 0.000 1.235 26 I CB 1.109 39.128 38.000 0.032 0.000 1.386 26 I HN 0.593 nan 8.210 nan 0.000 0.494 27 N N 2.534 121.239 118.700 0.009 0.000 2.747 27 N HA -0.141 4.600 4.740 0.003 0.000 0.249 27 N C -0.982 174.540 175.510 0.020 0.000 1.107 27 N CA 0.669 53.727 53.050 0.015 0.000 0.707 27 N CB -1.026 37.479 38.487 0.030 0.000 1.054 27 N HN 0.519 nan 8.380 nan 0.000 0.555 28 V N 0.715 120.607 119.914 -0.036 0.000 2.432 28 V HA 0.630 4.751 4.120 0.003 0.000 0.271 28 V C 1.135 177.195 176.094 -0.057 0.000 1.046 28 V CA -0.395 61.864 62.300 -0.068 0.000 0.945 28 V CB 1.054 32.749 31.823 -0.214 0.000 0.992 28 V HN 0.424 nan 8.190 nan 0.000 0.471 29 A N 5.490 128.300 122.820 -0.016 0.000 2.425 29 A HA 0.623 4.945 4.320 0.003 0.000 0.249 29 A C -0.338 177.240 177.584 -0.009 0.000 1.084 29 A CA -0.159 51.871 52.037 -0.011 0.000 0.781 29 A CB 0.469 19.513 19.000 0.072 0.000 1.019 29 A HN 0.734 nan 8.150 nan 0.000 0.490 30 V N 4.336 124.198 119.914 -0.085 0.000 2.623 30 V HA 0.363 4.484 4.120 0.003 0.000 0.304 30 V C -0.677 175.301 176.094 -0.193 0.000 1.054 30 V CA -0.557 61.701 62.300 -0.070 0.000 0.882 30 V CB 1.651 33.416 31.823 -0.097 0.000 1.002 30 V HN 0.967 nan 8.190 nan 0.000 0.424 31 H N 3.026 122.033 119.070 -0.105 0.000 2.547 31 H HA 0.623 5.180 4.556 0.003 0.000 0.342 31 H C -1.094 174.059 175.328 -0.292 0.000 1.048 31 H CA -0.504 55.408 56.048 -0.226 0.000 1.204 31 H CB 2.545 32.201 29.762 -0.177 0.000 1.493 31 H HN 0.417 nan 8.280 nan 0.000 0.511 32 V N 4.813 124.542 119.914 -0.308 0.000 2.513 32 V HA 0.359 4.481 4.120 0.003 0.000 0.299 32 V C -0.508 175.377 176.094 -0.348 0.000 1.035 32 V CA -0.597 61.617 62.300 -0.143 0.000 0.889 32 V CB 1.044 32.929 31.823 0.103 0.000 0.988 32 V HN 0.476 nan 8.190 nan 0.000 0.440 33 F N 2.543 122.585 119.950 0.152 0.000 2.577 33 F HA 0.730 5.259 4.527 0.003 0.000 0.318 33 F C 0.102 176.022 175.800 0.200 0.000 1.065 33 F CA -0.831 57.293 58.000 0.207 0.000 0.929 33 F CB 1.979 41.051 39.000 0.120 0.000 1.237 33 F HN 0.312 nan 8.300 nan 0.000 0.468 34 R N 1.741 122.447 120.500 0.343 0.000 2.534 34 R HA 0.380 4.722 4.340 0.003 0.000 0.301 34 R C -0.970 175.317 176.300 -0.022 0.000 0.961 34 R CA -0.919 55.110 56.100 -0.118 0.000 0.871 34 R CB 1.584 31.624 30.300 -0.433 0.000 1.170 34 R HN 0.720 nan 8.270 nan 0.000 0.446 35 K N 2.754 122.973 120.400 -0.302 0.000 2.412 35 K HA 0.188 4.510 4.320 0.003 0.000 0.284 35 K C -0.468 175.913 176.600 -0.365 0.000 1.046 35 K CA -0.007 55.913 56.287 -0.612 0.000 0.999 35 K CB 0.862 32.857 32.500 -0.842 0.000 0.941 35 K HN 0.650 nan 8.250 nan 0.000 0.474 36 A N 3.392 126.042 122.820 -0.284 0.000 2.259 36 A HA 0.420 4.742 4.320 0.003 0.000 0.278 36 A C 1.115 178.593 177.584 -0.177 0.000 1.107 36 A CA 0.317 52.251 52.037 -0.172 0.000 0.828 36 A CB 0.533 19.472 19.000 -0.102 0.000 1.111 36 A HN 0.912 nan 8.150 nan 0.000 0.498 37 A N -0.086 122.662 122.820 -0.120 0.000 2.070 37 A HA -0.098 4.224 4.320 0.003 0.000 0.220 37 A C 1.142 178.664 177.584 -0.104 0.000 1.159 37 A CA 1.966 53.941 52.037 -0.104 0.000 0.656 37 A CB -0.643 18.315 19.000 -0.070 0.000 0.800 37 A HN 0.840 nan 8.150 nan 0.000 0.453 38 D N -1.805 118.532 120.400 -0.106 0.000 2.325 38 D HA 0.121 4.763 4.640 0.003 0.000 0.225 38 D C -0.397 175.824 176.300 -0.131 0.000 1.096 38 D CA 0.416 54.358 54.000 -0.096 0.000 0.844 38 D CB -0.247 40.512 40.800 -0.069 0.000 0.925 38 D HN 0.275 nan 8.370 nan 0.000 0.513 39 D N -0.442 119.844 120.400 -0.189 0.000 3.090 39 D HA -0.148 4.494 4.640 0.003 0.000 0.215 39 D C -0.072 176.030 176.300 -0.330 0.000 1.140 39 D CA 1.452 55.297 54.000 -0.258 0.000 0.937 39 D CB -2.084 38.608 40.800 -0.181 0.000 1.108 39 D HN 0.586 nan 8.370 nan 0.000 0.420 40 T N -3.787 110.588 114.554 -0.299 0.000 2.950 40 T HA 0.596 4.948 4.350 0.003 0.000 0.288 40 T C -0.235 174.266 174.700 -0.331 0.000 1.035 40 T CA -0.815 61.126 62.100 -0.264 0.000 1.028 40 T CB 1.443 70.255 68.868 -0.094 0.000 1.109 40 T HN 0.146 nan 8.240 nan 0.000 0.514 41 W N 1.302 122.573 121.300 -0.048 0.000 2.367 41 W HA 0.439 5.100 4.660 0.002 0.000 0.329 41 W C 0.586 177.168 176.519 0.106 0.000 1.066 41 W CA -0.627 56.705 57.345 -0.022 0.000 1.435 41 W CB 0.433 29.792 29.460 -0.168 0.000 1.296 41 W HN 0.736 nan 8.180 nan 0.000 0.401 42 E N 4.560 124.966 120.200 0.343 0.000 2.259 42 E HA 0.185 4.537 4.350 0.003 0.000 0.281 42 E C -2.038 174.820 176.600 0.431 0.000 1.037 42 E CA -2.183 54.400 56.400 0.306 0.000 0.854 42 E CB 0.963 30.769 29.700 0.177 0.000 1.051 42 E HN -0.021 nan 8.360 nan 0.000 0.409 43 P HA -0.048 nan 4.420 nan 0.000 0.264 43 P C -0.896 176.493 177.300 0.148 0.000 1.193 43 P CA 0.465 63.666 63.100 0.167 0.000 0.763 43 P CB 0.375 32.146 31.700 0.118 0.000 0.810 44 F N 3.369 123.266 119.950 -0.089 0.000 2.577 44 F HA 0.587 5.116 4.527 0.004 0.000 0.276 44 F C 0.142 175.915 175.800 -0.045 0.000 1.032 44 F CA 0.511 58.515 58.000 0.007 0.000 1.297 44 F CB 0.491 39.571 39.000 0.134 0.000 1.061 44 F HN 0.388 nan 8.300 nan 0.000 0.680 45 A N -0.286 122.485 122.820 -0.082 0.000 2.597 45 A HA 0.628 4.950 4.320 0.003 0.000 0.292 45 A C -1.129 176.335 177.584 -0.199 0.000 1.057 45 A CA 0.046 51.974 52.037 -0.181 0.000 0.674 45 A CB 0.529 19.434 19.000 -0.158 0.000 1.278 45 A HN 0.539 nan 8.150 nan 0.000 0.416 46 S N -0.577 114.986 115.700 -0.229 0.000 2.596 46 S HA 0.985 5.457 4.470 0.003 0.000 0.270 46 S C -0.199 174.250 174.600 -0.253 0.000 1.155 46 S CA 0.156 58.161 58.200 -0.326 0.000 0.827 46 S CB 1.249 64.142 63.200 -0.512 0.000 1.130 46 S HN 2.739 nan 8.310 nan 0.000 0.467 47 G N 0.333 108.972 108.800 -0.268 0.000 2.340 47 G HA2 0.601 4.563 3.960 0.003 0.000 0.299 47 G HA3 0.601 4.563 3.960 0.003 0.000 0.299 47 G C -2.252 172.553 174.900 -0.158 0.000 1.291 47 G CA -0.612 44.381 45.100 -0.178 0.000 0.841 47 G HN 1.080 nan 8.290 nan 0.000 0.500 48 K N -1.065 119.270 120.400 -0.108 0.000 2.469 48 K HA 0.734 5.056 4.320 0.003 0.000 0.254 48 K C -0.137 176.419 176.600 -0.075 0.000 0.939 48 K CA -0.623 55.614 56.287 -0.085 0.000 0.812 48 K CB 1.965 34.430 32.500 -0.059 0.000 1.301 48 K HN 0.807 nan 8.250 nan 0.000 0.433 49 T N -0.520 113.987 114.554 -0.079 0.000 2.898 49 T HA 0.169 4.521 4.350 0.003 0.000 0.301 49 T C 0.695 175.368 174.700 -0.045 0.000 1.049 49 T CA -0.413 61.640 62.100 -0.078 0.000 1.095 49 T CB 0.877 69.682 68.868 -0.105 0.000 0.976 49 T HN 0.728 nan 8.240 nan 0.000 0.539 50 S N 1.340 117.024 115.700 -0.028 0.000 2.623 50 S HA 0.284 4.756 4.470 0.003 0.000 0.278 50 S C 1.102 175.699 174.600 -0.006 0.000 1.148 50 S CA -0.858 57.338 58.200 -0.006 0.000 1.028 50 S CB 0.323 63.535 63.200 0.019 0.000 1.145 50 S HN 0.782 nan 8.310 nan 0.000 0.523 51 E N 0.687 120.889 120.200 0.003 0.000 2.267 51 E HA -0.111 4.241 4.350 0.003 0.000 0.197 51 E C 1.827 178.430 176.600 0.004 0.000 0.998 51 E CA 1.293 57.696 56.400 0.005 0.000 0.830 51 E CB -0.242 29.462 29.700 0.006 0.000 0.751 51 E HN 0.737 nan 8.360 nan 0.000 0.491 52 S N -0.967 114.738 115.700 0.008 0.000 2.593 52 S HA 0.171 4.643 4.470 0.003 0.000 0.217 52 S C 1.561 176.155 174.600 -0.009 0.000 0.966 52 S CA 0.293 58.499 58.200 0.010 0.000 0.914 52 S CB 0.533 63.752 63.200 0.031 0.000 0.776 52 S HN 0.337 nan 8.310 nan 0.000 0.523 53 G N 0.559 109.342 108.800 -0.028 0.000 2.148 53 G HA2 -0.232 3.730 3.960 0.003 0.000 0.254 53 G HA3 -0.232 3.730 3.960 0.003 0.000 0.254 53 G C -0.289 174.560 174.900 -0.086 0.000 0.981 53 G CA 0.279 45.340 45.100 -0.066 0.000 0.670 53 G HN 0.623 nan 8.290 nan 0.000 0.528 54 E N -0.899 119.260 120.200 -0.069 0.000 2.221 54 E HA 0.681 5.033 4.350 0.003 0.000 0.268 54 E C -0.859 175.637 176.600 -0.173 0.000 0.933 54 E CA -1.084 55.227 56.400 -0.147 0.000 0.809 54 E CB 2.202 31.837 29.700 -0.108 0.000 1.190 54 E HN 0.191 nan 8.360 nan 0.000 0.406 55 L N 3.094 124.136 121.223 -0.302 0.000 2.372 55 L HA 0.323 4.665 4.340 0.003 0.000 0.273 55 L C -1.327 175.339 176.870 -0.340 0.000 0.989 55 L CA -0.328 54.377 54.840 -0.225 0.000 0.841 55 L CB 0.701 42.661 42.059 -0.165 0.000 1.225 55 L HN 0.549 nan 8.230 nan 0.000 0.414 56 H N 3.197 122.231 119.070 -0.060 0.000 2.651 56 H HA 0.567 5.125 4.556 0.003 0.000 0.353 56 H C 0.714 176.003 175.328 -0.065 0.000 1.178 56 H CA -0.045 55.968 56.048 -0.058 0.000 1.224 56 H CB 2.038 31.772 29.762 -0.047 0.000 1.702 56 H HN 0.783 nan 8.280 nan 0.000 0.550 57 G N 1.009 109.853 108.800 0.072 0.000 2.153 57 G HA2 -0.272 3.690 3.960 0.003 0.000 0.252 57 G HA3 -0.272 3.690 3.960 0.003 0.000 0.252 57 G C 1.146 176.017 174.900 -0.048 0.000 0.994 57 G CA 0.581 45.684 45.100 0.004 0.000 0.698 57 G HN 0.552 nan 8.290 nan 0.000 0.521 58 L N -1.087 120.093 121.223 -0.072 0.000 2.079 58 L HA 0.111 4.452 4.340 0.003 0.000 0.210 58 L C 1.769 178.566 176.870 -0.122 0.000 1.081 58 L CA 2.142 56.920 54.840 -0.102 0.000 0.752 58 L CB -0.133 41.865 42.059 -0.102 0.000 0.896 58 L HN 0.509 nan 8.230 nan 0.000 0.433 59 T N -2.519 111.971 114.554 -0.108 0.000 2.671 59 T HA 0.409 4.761 4.350 0.003 0.000 0.300 59 T C -0.907 173.772 174.700 -0.035 0.000 1.238 59 T CA -0.155 61.891 62.100 -0.091 0.000 1.020 59 T CB 1.673 70.530 68.868 -0.019 0.000 1.503 59 T HN 0.171 nan 8.240 nan 0.000 0.497 60 T N -1.343 113.230 114.554 0.031 0.000 2.930 60 T HA 0.517 4.868 4.350 0.003 0.000 0.290 60 T C 0.957 175.751 174.700 0.156 0.000 1.052 60 T CA -0.477 61.662 62.100 0.066 0.000 1.017 60 T CB 1.734 70.631 68.868 0.047 0.000 1.137 60 T HN 0.723 nan 8.240 nan 0.000 0.511 61 E N 0.288 120.575 120.200 0.146 0.000 2.118 61 E HA -0.220 4.132 4.350 0.003 0.000 0.195 61 E C 1.740 178.455 176.600 0.191 0.000 0.992 61 E CA 1.499 58.015 56.400 0.193 0.000 0.804 61 E CB 0.009 29.790 29.700 0.134 0.000 0.741 61 E HN 0.819 nan 8.360 nan 0.000 0.458 62 E N 0.152 120.437 120.200 0.141 0.000 2.051 62 E HA -0.220 4.131 4.350 0.003 0.000 0.192 62 E C 2.007 178.705 176.600 0.164 0.000 0.991 62 E CA 1.171 57.645 56.400 0.123 0.000 0.799 62 E CB 0.020 29.770 29.700 0.082 0.000 0.748 62 E HN 0.281 nan 8.360 nan 0.000 0.449 63 E N -0.425 119.892 120.200 0.195 0.000 2.152 63 E HA -0.140 4.211 4.350 0.003 0.000 0.192 63 E C 0.223 177.117 176.600 0.490 0.000 0.983 63 E CA 0.125 56.679 56.400 0.258 0.000 0.818 63 E CB 0.060 29.849 29.700 0.148 0.000 0.758 63 E HN 0.072 nan 8.360 nan 0.000 0.467 64 F N 3.142 123.264 119.950 0.286 0.000 2.659 64 F HA 0.117 4.646 4.527 0.003 0.000 0.360 64 F C 0.135 176.040 175.800 0.175 0.000 1.218 64 F CA -1.092 57.066 58.000 0.262 0.000 1.317 64 F CB -0.598 38.485 39.000 0.138 0.000 1.697 64 F HN -0.216 nan 8.300 nan 0.000 0.637 65 V N 0.230 120.238 119.914 0.156 0.000 3.489 65 V HA 0.307 4.428 4.120 0.003 0.000 0.297 65 V C 0.765 176.810 176.094 -0.082 0.000 1.071 65 V CA -1.042 61.274 62.300 0.027 0.000 1.074 65 V CB 0.597 32.467 31.823 0.078 0.000 1.188 65 V HN 0.386 nan 8.190 nan 0.000 0.458 66 E N 0.589 120.750 120.200 -0.065 0.000 2.415 66 E HA 0.464 4.816 4.350 0.003 0.000 0.262 66 E C 0.070 176.628 176.600 -0.070 0.000 1.038 66 E CA 1.208 57.566 56.400 -0.070 0.000 0.921 66 E CB 0.679 30.354 29.700 -0.042 0.000 0.950 66 E HN 1.305 nan 8.360 nan 0.000 0.438 67 G N 2.584 111.337 108.800 -0.078 0.000 2.324 67 G HA2 0.203 4.165 3.960 0.003 0.000 0.293 67 G HA3 0.203 4.165 3.960 0.003 0.000 0.293 67 G C -1.250 173.504 174.900 -0.244 0.000 1.297 67 G CA -0.799 44.162 45.100 -0.231 0.000 0.853 67 G HN 0.468 nan 8.290 nan 0.000 0.535 68 I N 0.839 121.199 120.570 -0.351 0.000 2.336 68 I HA 0.454 4.626 4.170 0.003 0.000 0.292 68 I C -0.815 175.101 176.117 -0.336 0.000 0.991 68 I CA -0.605 60.559 61.300 -0.227 0.000 1.227 68 I CB 1.169 39.096 38.000 -0.121 0.000 1.366 68 I HN 0.388 nan 8.210 nan 0.000 0.466 69 Y N 5.085 125.172 120.300 -0.355 0.000 2.487 69 Y HA 0.475 5.026 4.550 0.002 0.000 0.337 69 Y C 0.037 175.711 175.900 -0.377 0.000 1.076 69 Y CA -0.815 57.052 58.100 -0.388 0.000 1.115 69 Y CB 1.772 39.788 38.460 -0.740 0.000 1.235 69 Y HN 0.374 nan 8.280 nan 0.000 0.468 70 K N 2.091 122.445 120.400 -0.076 0.000 2.413 70 K HA 0.635 4.957 4.320 0.003 0.000 0.257 70 K C -2.050 174.574 176.600 0.041 0.000 0.946 70 K CA -0.540 55.629 56.287 -0.197 0.000 0.823 70 K CB 1.223 33.255 32.500 -0.780 0.000 1.109 70 K HN 0.543 nan 8.250 nan 0.000 0.427 71 V N 4.510 124.487 119.914 0.106 0.000 2.333 71 V HA 0.198 4.320 4.120 0.003 0.000 0.274 71 V C -0.217 175.923 176.094 0.077 0.000 1.028 71 V CA -0.610 61.768 62.300 0.129 0.000 0.851 71 V CB 1.084 33.020 31.823 0.188 0.000 1.000 71 V HN 0.794 nan 8.190 nan 0.000 0.456 72 E N 5.944 126.195 120.200 0.085 0.000 2.109 72 E HA 0.460 4.812 4.350 0.003 0.000 0.278 72 E C -1.052 175.553 176.600 0.008 0.000 0.954 72 E CA -0.565 55.844 56.400 0.015 0.000 0.779 72 E CB 1.022 30.715 29.700 -0.012 0.000 1.093 72 E HN 0.655 nan 8.360 nan 0.000 0.401 73 I N 4.196 124.750 120.570 -0.026 0.000 2.321 73 I HA 0.133 4.305 4.170 0.003 0.000 0.291 73 I C -0.358 175.753 176.117 -0.010 0.000 0.998 73 I CA -0.783 60.491 61.300 -0.043 0.000 1.227 73 I CB 1.292 39.227 38.000 -0.109 0.000 1.368 73 I HN 0.405 nan 8.210 nan 0.000 0.466 74 D N 5.415 125.826 120.400 0.018 0.000 2.608 74 D HA 0.016 4.658 4.640 0.003 0.000 0.224 74 D C 1.651 177.987 176.300 0.060 0.000 1.123 74 D CA 0.090 54.131 54.000 0.068 0.000 1.030 74 D CB 0.545 41.394 40.800 0.082 0.000 1.093 74 D HN 0.637 nan 8.370 nan 0.000 0.497 75 T N -1.747 112.844 114.554 0.061 0.000 2.821 75 T HA -0.187 4.165 4.350 0.003 0.000 0.267 75 T C 1.759 176.603 174.700 0.240 0.000 1.046 75 T CA 0.663 62.813 62.100 0.083 0.000 1.139 75 T CB 0.217 69.155 68.868 0.117 0.000 0.871 75 T HN 0.196 nan 8.240 nan 0.000 0.454 76 K N 1.014 121.555 120.400 0.235 0.000 2.032 76 K HA -0.100 4.222 4.320 0.003 0.000 0.209 76 K C 2.611 179.332 176.600 0.202 0.000 1.048 76 K CA 1.598 58.030 56.287 0.242 0.000 0.927 76 K CB -0.409 32.174 32.500 0.138 0.000 0.712 76 K HN 0.328 nan 8.250 nan 0.000 0.441 77 S N -0.035 115.750 115.700 0.142 0.000 2.383 77 S HA -0.181 4.290 4.470 0.003 0.000 0.229 77 S C 1.566 176.216 174.600 0.085 0.000 1.030 77 S CA 1.341 59.602 58.200 0.101 0.000 1.002 77 S CB -0.462 62.788 63.200 0.082 0.000 0.829 77 S HN 0.439 nan 8.310 nan 0.000 0.467 78 Y N 0.719 120.978 120.300 -0.067 0.000 2.097 78 Y HA -0.211 4.341 4.550 0.003 0.000 0.282 78 Y C 1.875 177.670 175.900 -0.174 0.000 1.152 78 Y CA 1.504 59.484 58.100 -0.201 0.000 1.136 78 Y CB -0.580 37.642 38.460 -0.397 0.000 0.975 78 Y HN 0.297 nan 8.280 nan 0.000 0.498 79 W N 0.780 122.111 121.300 0.052 0.000 2.388 79 W HA -0.104 4.557 4.660 0.003 0.000 0.294 79 W C 2.441 178.924 176.519 -0.059 0.000 1.212 79 W CA 1.152 58.480 57.345 -0.028 0.000 1.271 79 W CB -0.183 29.340 29.460 0.104 0.000 1.126 79 W HN -0.104 nan 8.180 nan 0.000 0.535 80 K N 0.188 120.704 120.400 0.194 0.000 2.063 80 K HA -0.167 4.155 4.320 0.003 0.000 0.208 80 K C 2.192 178.815 176.600 0.039 0.000 1.048 80 K CA 1.478 57.830 56.287 0.107 0.000 0.928 80 K CB -0.550 32.001 32.500 0.085 0.000 0.713 80 K HN 0.119 nan 8.250 nan 0.000 0.442 81 A N 0.884 123.691 122.820 -0.022 0.000 2.070 81 A HA -0.081 4.241 4.320 0.003 0.000 0.220 81 A C 1.762 179.302 177.584 -0.073 0.000 1.159 81 A CA 1.106 53.107 52.037 -0.060 0.000 0.656 81 A CB -0.322 18.618 19.000 -0.100 0.000 0.800 81 A HN 0.190 nan 8.150 nan 0.000 0.453 82 L N -1.436 119.741 121.223 -0.078 0.000 2.628 82 L HA 0.268 4.610 4.340 0.003 0.000 0.229 82 L C 1.555 178.451 176.870 0.044 0.000 1.137 82 L CA 0.481 55.301 54.840 -0.033 0.000 0.909 82 L CB 0.035 42.070 42.059 -0.040 0.000 1.137 82 L HN 0.522 nan 8.230 nan 0.000 0.470 83 G N 0.714 109.543 108.800 0.049 0.000 2.157 83 G HA2 -0.271 3.691 3.960 0.003 0.000 0.248 83 G HA3 -0.271 3.691 3.960 0.003 0.000 0.248 83 G C 0.164 175.111 174.900 0.078 0.000 0.979 83 G CA -0.169 44.964 45.100 0.055 0.000 0.650 83 G HN 0.284 nan 8.290 nan 0.000 0.529 84 I N 1.450 122.095 120.570 0.125 0.000 2.392 84 I HA 0.438 4.609 4.170 0.003 0.000 0.295 84 I C 0.172 176.365 176.117 0.127 0.000 0.985 84 I CA -0.607 60.768 61.300 0.125 0.000 1.221 84 I CB 1.963 40.058 38.000 0.158 0.000 1.366 84 I HN 0.021 nan 8.210 nan 0.000 0.467 85 S N 7.544 123.295 115.700 0.085 0.000 2.434 85 S HA 0.369 4.841 4.470 0.003 0.000 0.318 85 S C -2.084 172.537 174.600 0.036 0.000 1.062 85 S CA -1.040 57.202 58.200 0.071 0.000 1.116 85 S CB 0.380 63.618 63.200 0.063 0.000 0.977 85 S HN 0.451 nan 8.310 nan 0.000 0.480 86 P HA 0.349 nan 4.420 nan 0.000 0.281 86 P C 0.540 177.653 177.300 -0.312 0.000 1.281 86 P CA -0.761 62.230 63.100 -0.181 0.000 0.811 86 P CB 0.754 32.406 31.700 -0.081 0.000 1.154 87 F N 0.215 119.696 119.950 -0.781 0.000 2.149 87 F HA 0.025 4.554 4.527 0.003 0.000 0.294 87 F C 0.988 176.487 175.800 -0.502 0.000 1.095 87 F CA 0.991 58.476 58.000 -0.859 0.000 1.276 87 F CB -0.716 37.542 39.000 -1.237 0.000 1.023 87 F HN 0.277 nan 8.300 nan 0.000 0.480 88 H N 0.457 119.469 119.070 -0.097 0.000 2.562 88 H HA 0.155 4.713 4.556 0.003 0.000 0.352 88 H C 1.242 176.487 175.328 -0.137 0.000 1.125 88 H CA -0.141 55.849 56.048 -0.095 0.000 1.379 88 H CB 0.718 30.589 29.762 0.181 0.000 1.464 88 H HN 0.050 nan 8.280 nan 0.000 0.563 89 E N 1.488 121.603 120.200 -0.142 0.000 2.072 89 E HA -0.055 4.297 4.350 0.003 0.000 0.190 89 E C -0.067 176.463 176.600 -0.117 0.000 0.982 89 E CA 1.193 57.463 56.400 -0.217 0.000 0.803 89 E CB 0.089 29.515 29.700 -0.458 0.000 0.755 89 E HN 0.806 nan 8.360 nan 0.000 0.453 90 H N -3.190 115.908 119.070 0.047 0.000 2.932 90 H HA 0.662 5.219 4.556 0.003 0.000 0.307 90 H C -1.301 173.963 175.328 -0.107 0.000 1.391 90 H CA -0.693 55.344 56.048 -0.019 0.000 1.130 90 H CB 0.861 30.604 29.762 -0.031 0.000 1.836 90 H HN 0.015 nan 8.280 nan 0.000 0.522 91 A N 0.907 123.666 122.820 -0.103 0.000 2.276 91 A HA 0.527 4.849 4.320 0.003 0.000 0.316 91 A C -0.613 176.937 177.584 -0.056 0.000 1.229 91 A CA -0.762 51.048 52.037 -0.378 0.000 0.851 91 A CB 0.482 18.958 19.000 -0.873 0.000 1.165 91 A HN 0.538 nan 8.150 nan 0.000 0.513 92 E N 1.584 121.819 120.200 0.059 0.000 2.179 92 E HA 0.493 4.845 4.350 0.003 0.000 0.275 92 E C -1.207 175.450 176.600 0.095 0.000 0.945 92 E CA -0.541 55.901 56.400 0.070 0.000 0.792 92 E CB 2.148 31.892 29.700 0.072 0.000 1.125 92 E HN 0.300 nan 8.360 nan 0.000 0.397 93 V N 2.999 122.975 119.914 0.102 0.000 2.409 93 V HA 0.293 4.415 4.120 0.003 0.000 0.290 93 V C -0.352 175.898 176.094 0.260 0.000 1.017 93 V CA -0.805 61.607 62.300 0.187 0.000 0.841 93 V CB 1.789 33.727 31.823 0.193 0.000 1.003 93 V HN 0.374 nan 8.190 nan 0.000 0.426 94 V N 6.654 126.723 119.914 0.257 0.000 2.487 94 V HA 0.748 4.869 4.120 0.003 0.000 0.298 94 V C -0.596 175.701 176.094 0.339 0.000 1.028 94 V CA -0.545 61.876 62.300 0.202 0.000 0.860 94 V CB 1.302 33.197 31.823 0.121 0.000 0.991 94 V HN 0.820 nan 8.190 nan 0.000 0.427 95 F N 0.921 120.948 119.950 0.128 0.000 2.678 95 F HA 0.713 5.241 4.527 0.002 0.000 0.308 95 F C -0.398 175.469 175.800 0.112 0.000 1.118 95 F CA -0.920 57.143 58.000 0.105 0.000 0.959 95 F CB 1.192 40.236 39.000 0.073 0.000 1.305 95 F HN 0.229 nan 8.300 nan 0.000 0.443 96 T N 2.174 116.857 114.554 0.215 0.000 2.869 96 T HA 0.694 5.046 4.350 0.003 0.000 0.295 96 T C -0.163 174.658 174.700 0.201 0.000 0.987 96 T CA 0.105 62.276 62.100 0.117 0.000 1.109 96 T CB 0.962 69.888 68.868 0.097 0.000 0.932 96 T HN 0.930 nan 8.240 nan 0.000 0.518 97 A N 3.416 126.275 122.820 0.064 0.000 2.374 97 A HA 0.683 5.005 4.320 0.003 0.000 0.317 97 A C 0.494 178.045 177.584 -0.055 0.000 1.094 97 A CA -0.876 51.118 52.037 -0.071 0.000 0.765 97 A CB 0.558 19.234 19.000 -0.540 0.000 1.268 97 A HN 0.831 nan 8.150 nan 0.000 0.438 98 N N 0.616 119.379 118.700 0.105 0.000 2.741 98 N HA -0.180 4.562 4.740 0.003 0.000 0.250 98 N C 0.103 175.633 175.510 0.034 0.000 1.115 98 N CA 1.348 54.430 53.050 0.053 0.000 0.724 98 N CB -0.634 37.786 38.487 -0.112 0.000 1.090 98 N HN 0.842 nan 8.380 nan 0.000 0.558 99 D N -0.198 120.238 120.400 0.060 0.000 2.347 99 D HA 0.118 4.760 4.640 0.003 0.000 0.213 99 D C 0.370 176.693 176.300 0.038 0.000 0.985 99 D CA 0.814 54.837 54.000 0.038 0.000 0.879 99 D CB 0.173 40.998 40.800 0.042 0.000 0.919 99 D HN 0.263 nan 8.370 nan 0.000 0.526 100 S N -0.386 115.344 115.700 0.050 0.000 2.651 100 S HA 0.579 5.051 4.470 0.003 0.000 0.246 100 S C 0.303 174.923 174.600 0.034 0.000 1.039 100 S CA -0.041 58.181 58.200 0.038 0.000 1.013 100 S CB 0.914 64.137 63.200 0.038 0.000 0.861 100 S HN 0.465 nan 8.310 nan 0.000 0.485 101 G N 2.936 111.758 108.800 0.036 0.000 2.603 101 G HA2 -0.075 3.886 3.960 0.003 0.000 0.686 101 G HA3 -0.075 3.886 3.960 0.003 0.000 0.686 101 G C -3.446 171.484 174.900 0.050 0.000 1.286 101 G CA -1.296 43.824 45.100 0.034 0.000 0.871 101 G HN 0.088 nan 8.290 nan 0.000 0.568 102 P HA 0.410 nan 4.420 nan 0.000 0.271 102 P C -0.409 176.938 177.300 0.077 0.000 1.216 102 P CA 0.128 63.281 63.100 0.088 0.000 0.771 102 P CB 0.896 32.649 31.700 0.090 0.000 0.864 103 R N 2.378 122.949 120.500 0.118 0.000 2.855 103 R HA 0.500 4.841 4.340 0.003 0.000 0.266 103 R C 0.182 176.456 176.300 -0.042 0.000 1.034 103 R CA -1.029 55.030 56.100 -0.069 0.000 0.944 103 R CB 1.875 31.980 30.300 -0.326 0.000 1.219 103 R HN 0.503 nan 8.270 nan 0.000 0.474 104 R N 1.070 121.453 120.500 -0.195 0.000 2.393 104 R HA 0.413 4.755 4.340 0.003 0.000 0.310 104 R C -0.915 175.225 176.300 -0.266 0.000 0.968 104 R CA -0.484 55.573 56.100 -0.071 0.000 0.867 104 R CB 1.124 31.405 30.300 -0.031 0.000 1.124 104 R HN 0.433 nan 8.270 nan 0.000 0.450 105 Y N 0.482 120.803 120.300 0.035 0.000 2.341 105 Y HA 0.272 4.824 4.550 0.002 0.000 0.338 105 Y C 0.270 176.122 175.900 -0.081 0.000 0.965 105 Y CA -0.645 57.435 58.100 -0.033 0.000 1.108 105 Y CB 2.356 40.803 38.460 -0.020 0.000 1.180 105 Y HN 0.391 nan 8.280 nan 0.000 0.458 106 T N 5.383 119.947 114.554 0.017 0.000 2.756 106 T HA 0.451 4.803 4.350 0.003 0.000 0.290 106 T C -0.401 174.268 174.700 -0.052 0.000 0.985 106 T CA -0.492 61.592 62.100 -0.027 0.000 0.955 106 T CB 0.249 69.094 68.868 -0.038 0.000 0.930 106 T HN 0.264 nan 8.240 nan 0.000 0.451 107 I N 3.697 124.227 120.570 -0.067 0.000 2.306 107 I HA 0.483 4.655 4.170 0.003 0.000 0.288 107 I C 0.578 176.658 176.117 -0.062 0.000 1.036 107 I CA -0.946 60.307 61.300 -0.079 0.000 1.221 107 I CB 0.235 38.193 38.000 -0.070 0.000 1.385 107 I HN 0.623 nan 8.210 nan 0.000 0.472 108 A N 5.672 128.463 122.820 -0.047 0.000 2.312 108 A HA 0.919 5.241 4.320 0.003 0.000 0.328 108 A C -0.211 177.363 177.584 -0.018 0.000 1.158 108 A CA -0.447 51.567 52.037 -0.038 0.000 0.821 108 A CB 1.239 20.224 19.000 -0.026 0.000 1.170 108 A HN 0.801 nan 8.150 nan 0.000 0.490 109 A N 1.243 124.048 122.820 -0.026 0.000 2.422 109 A HA 0.649 4.971 4.320 0.003 0.000 0.302 109 A C -1.420 176.169 177.584 0.008 0.000 1.041 109 A CA -0.400 51.638 52.037 0.000 0.000 0.708 109 A CB 1.242 20.211 19.000 -0.053 0.000 1.257 109 A HN 1.526 nan 8.150 nan 0.000 0.414 110 L N 3.195 124.461 121.223 0.073 0.000 2.319 110 L HA 0.662 5.003 4.340 0.003 0.000 0.281 110 L C -1.273 175.702 176.870 0.174 0.000 1.005 110 L CA -0.239 54.656 54.840 0.091 0.000 0.828 110 L CB 0.863 42.975 42.059 0.089 0.000 1.227 110 L HN 0.614 nan 8.230 nan 0.000 0.415 111 L N 4.305 125.644 121.223 0.193 0.000 2.295 111 L HA 0.688 5.030 4.340 0.003 0.000 0.285 111 L C -0.026 177.204 176.870 0.599 0.000 1.035 111 L CA -0.350 54.725 54.840 0.391 0.000 0.806 111 L CB 1.627 43.867 42.059 0.302 0.000 1.214 111 L HN 0.610 nan 8.230 nan 0.000 0.426 112 S N 2.013 118.027 115.700 0.523 0.000 2.599 112 S HA 0.436 4.908 4.470 0.003 0.000 0.287 112 S C -2.036 172.511 174.600 -0.089 0.000 1.105 112 S CA -1.006 57.340 58.200 0.243 0.000 0.899 112 S CB 2.386 65.671 63.200 0.142 0.000 1.100 112 S HN 0.356 nan 8.310 nan 0.000 0.482 113 P HA -0.088 nan 4.420 nan 0.000 0.216 113 P C 0.067 177.298 177.300 -0.115 0.000 1.150 113 P CA 1.469 64.130 63.100 -0.731 0.000 0.843 113 P CB 0.054 31.460 31.700 -0.489 0.000 0.787 114 Y N -1.978 118.276 120.300 -0.077 0.000 2.660 114 Y HA 0.477 5.029 4.550 0.002 0.000 0.254 114 Y C 0.567 176.545 175.900 0.130 0.000 1.176 114 Y CA -0.145 57.965 58.100 0.017 0.000 1.195 114 Y CB 0.599 38.990 38.460 -0.114 0.000 1.190 114 Y HN -0.178 nan 8.280 nan 0.000 0.535 115 S N 0.148 116.038 115.700 0.316 0.000 2.543 115 S HA 0.634 5.105 4.470 0.003 0.000 0.274 115 S C -1.881 172.864 174.600 0.241 0.000 1.149 115 S CA -0.502 57.827 58.200 0.215 0.000 0.866 115 S CB 0.701 63.961 63.200 0.100 0.000 1.111 115 S HN 0.193 nan 8.310 nan 0.000 0.457 116 Y N 0.295 120.616 120.300 0.036 0.000 2.581 116 Y HA 0.820 5.373 4.550 0.004 0.000 0.337 116 Y C -0.650 175.252 175.900 0.004 0.000 1.108 116 Y CA -0.753 57.362 58.100 0.025 0.000 1.033 116 Y CB 0.953 39.409 38.460 -0.006 0.000 1.318 116 Y HN 0.688 nan 8.280 nan 0.000 0.459 117 S N 1.005 116.816 115.700 0.185 0.000 2.568 117 S HA 0.842 5.314 4.470 0.003 0.000 0.302 117 S C -0.955 173.761 174.600 0.193 0.000 1.082 117 S CA -0.484 57.779 58.200 0.104 0.000 1.009 117 S CB 1.988 65.219 63.200 0.052 0.000 1.069 117 S HN 1.092 nan 8.310 nan 0.000 0.500 118 T N 1.114 115.752 114.554 0.140 0.000 2.952 118 T HA 0.685 5.036 4.350 0.003 0.000 0.305 118 T C -1.311 173.420 174.700 0.053 0.000 1.064 118 T CA -0.240 61.926 62.100 0.110 0.000 1.008 118 T CB 1.619 70.577 68.868 0.151 0.000 1.078 118 T HN 0.798 nan 8.240 nan 0.000 0.459 119 T N 2.817 117.383 114.554 0.021 0.000 2.900 119 T HA 0.781 5.133 4.350 0.003 0.000 0.295 119 T C -0.962 173.721 174.700 -0.028 0.000 1.044 119 T CA -0.619 61.481 62.100 0.000 0.000 0.995 119 T CB 1.611 70.480 68.868 0.000 0.000 1.072 119 T HN 0.868 nan 8.240 nan 0.000 0.473 120 A N 2.095 124.891 122.820 -0.040 0.000 2.318 120 A HA 0.768 5.090 4.320 0.003 0.000 0.324 120 A C -0.694 176.861 177.584 -0.049 0.000 1.170 120 A CA -0.601 51.395 52.037 -0.068 0.000 0.810 120 A CB 0.836 19.772 19.000 -0.106 0.000 1.198 120 A HN 0.658 nan 8.150 nan 0.000 0.484 121 V N 3.462 123.343 119.914 -0.054 0.000 2.357 121 V HA 0.432 4.554 4.120 0.003 0.000 0.284 121 V C -0.429 175.605 176.094 -0.099 0.000 1.018 121 V CA -0.418 61.846 62.300 -0.060 0.000 0.841 121 V CB 1.347 33.142 31.823 -0.047 0.000 0.991 121 V HN 0.631 nan 8.190 nan 0.000 0.437 122 V N 4.633 124.469 119.914 -0.130 0.000 2.409 122 V HA 0.687 4.809 4.120 0.003 0.000 0.291 122 V C 0.240 176.215 176.094 -0.198 0.000 1.020 122 V CA -0.341 61.806 62.300 -0.256 0.000 0.848 122 V CB 1.974 33.635 31.823 -0.270 0.000 0.990 122 V HN 1.002 nan 8.190 nan 0.000 0.430 123 T N 0.965 115.390 114.554 -0.215 0.000 2.916 123 T HA 0.629 4.981 4.350 0.003 0.000 0.292 123 T C -0.510 174.112 174.700 -0.129 0.000 1.055 123 T CA -0.772 61.249 62.100 -0.132 0.000 1.009 123 T CB 2.396 71.212 68.868 -0.087 0.000 1.118 123 T HN 0.505 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.742 4.740 0.003 0.000 0.220 124 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667