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 1e4h_1_B 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 0.000 174.985 174.990 -0.008 0.000 1.270 10 C CA 0.000 59.013 59.018 -0.009 0.000 1.963 10 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 11 P HA 0.192 nan 4.420 nan 0.000 0.249 11 P C -0.154 177.103 177.300 -0.072 0.000 1.229 11 P CA 0.497 63.614 63.100 0.029 0.000 0.788 11 P CB 0.483 32.278 31.700 0.158 0.000 1.072 12 L N 1.516 122.608 121.223 -0.218 0.000 2.439 12 L HA 0.499 4.840 4.340 0.002 0.000 0.270 12 L C -0.821 175.967 176.870 -0.137 0.000 0.972 12 L CA -0.960 53.717 54.840 -0.270 0.000 0.836 12 L CB 1.695 43.375 42.059 -0.632 0.000 1.255 12 L HN -0.129 nan 8.230 nan 0.000 0.404 13 M N 4.309 123.862 119.600 -0.078 0.000 2.550 13 M HA 0.814 5.295 4.480 0.002 0.000 0.292 13 M C -1.658 174.572 176.300 -0.116 0.000 1.221 13 M CA -0.923 54.327 55.300 -0.084 0.000 0.873 13 M CB 2.138 34.752 32.600 0.024 0.000 1.727 13 M HN 0.206 nan 8.290 nan 0.000 0.459 14 V N 1.702 121.511 119.914 -0.174 0.000 2.604 14 V HA 0.633 4.754 4.120 0.002 0.000 0.305 14 V C -0.676 175.306 176.094 -0.186 0.000 1.043 14 V CA -0.586 61.622 62.300 -0.154 0.000 0.888 14 V CB 2.056 33.793 31.823 -0.143 0.000 0.995 14 V HN 0.909 nan 8.190 nan 0.000 0.429 15 K N 3.031 123.348 120.400 -0.139 0.000 2.443 15 K HA 0.805 5.126 4.320 0.002 0.000 0.252 15 K C -1.928 174.600 176.600 -0.118 0.000 0.933 15 K CA -0.463 55.745 56.287 -0.131 0.000 0.792 15 K CB 2.250 34.696 32.500 -0.089 0.000 1.185 15 K HN 0.490 nan 8.250 nan 0.000 0.425 16 V N 5.290 125.119 119.914 -0.141 0.000 2.588 16 V HA 0.521 4.642 4.120 0.002 0.000 0.304 16 V C -0.693 175.308 176.094 -0.156 0.000 1.042 16 V CA -0.912 61.290 62.300 -0.163 0.000 0.877 16 V CB 1.552 33.228 31.823 -0.244 0.000 0.996 16 V HN 0.683 nan 8.190 nan 0.000 0.425 17 L N 2.904 124.059 121.223 -0.113 0.000 2.341 17 L HA 0.658 4.999 4.340 0.002 0.000 0.267 17 L C -0.657 176.186 176.870 -0.045 0.000 1.009 17 L CA -0.522 54.276 54.840 -0.068 0.000 0.819 17 L CB 2.144 44.197 42.059 -0.011 0.000 1.323 17 L HN 0.561 nan 8.230 nan 0.000 0.425 18 D N 1.068 121.472 120.400 0.007 0.000 2.392 18 D HA 0.374 5.015 4.640 0.002 0.000 0.228 18 D C 0.393 176.817 176.300 0.206 0.000 1.074 18 D CA -0.318 53.760 54.000 0.129 0.000 0.838 18 D CB 2.218 43.110 40.800 0.152 0.000 1.067 18 D HN 0.609 nan 8.370 nan 0.000 0.511 19 A N 3.343 126.330 122.820 0.280 0.000 2.167 19 A HA 0.026 4.347 4.320 0.002 0.000 0.214 19 A C 1.883 179.594 177.584 0.212 0.000 1.151 19 A CA 0.474 52.639 52.037 0.212 0.000 0.735 19 A CB 0.143 19.258 19.000 0.192 0.000 0.802 19 A HN 0.484 nan 8.150 nan 0.000 0.467 20 V N -0.463 119.637 119.914 0.311 0.000 2.379 20 V HA -0.100 4.020 4.120 0.002 0.000 0.243 20 V C 2.442 178.650 176.094 0.190 0.000 1.035 20 V CA 1.796 64.243 62.300 0.245 0.000 1.035 20 V CB -0.558 31.466 31.823 0.334 0.000 0.673 20 V HN 0.513 nan 8.190 nan 0.000 0.457 21 R N 0.062 120.687 120.500 0.209 0.000 2.210 21 R HA 0.262 4.603 4.340 0.002 0.000 0.203 21 R C 1.337 177.701 176.300 0.106 0.000 1.010 21 R CA 0.667 56.852 56.100 0.142 0.000 1.008 21 R CB 0.116 30.500 30.300 0.139 0.000 0.923 21 R HN 0.547 nan 8.270 nan 0.000 0.469 22 G N 1.848 110.715 108.800 0.112 0.000 2.368 22 G HA2 -0.258 3.703 3.960 0.002 0.000 0.290 22 G HA3 -0.258 3.703 3.960 0.002 0.000 0.290 22 G C -0.238 174.699 174.900 0.063 0.000 1.098 22 G CA 0.388 45.536 45.100 0.079 0.000 1.073 22 G HN 0.449 nan 8.290 nan 0.000 0.511 23 S N -1.316 114.422 115.700 0.064 0.000 2.643 23 S HA 0.877 5.348 4.470 0.002 0.000 0.270 23 S C -3.129 171.485 174.600 0.023 0.000 1.166 23 S CA -0.877 57.349 58.200 0.043 0.000 0.815 23 S CB 2.822 66.052 63.200 0.051 0.000 1.139 23 S HN 0.383 nan 8.310 nan 0.000 0.472 24 P HA 0.377 nan 4.420 nan 0.000 0.272 24 P C -0.857 176.412 177.300 -0.053 0.000 1.223 24 P CA -0.115 62.965 63.100 -0.034 0.000 0.784 24 P CB 0.456 32.138 31.700 -0.030 0.000 0.923 25 A N 4.366 127.091 122.820 -0.159 0.000 2.316 25 A HA 0.419 4.740 4.320 0.002 0.000 0.311 25 A C 0.441 177.894 177.584 -0.217 0.000 1.339 25 A CA -0.652 51.188 52.037 -0.328 0.000 0.960 25 A CB -0.803 17.732 19.000 -0.775 0.000 1.152 25 A HN 0.448 nan 8.150 nan 0.000 0.547 26 I N 2.184 122.739 120.570 -0.026 0.000 2.472 26 I HA 0.154 4.325 4.170 0.002 0.000 0.290 26 I C 1.238 177.369 176.117 0.024 0.000 1.016 26 I CA -0.309 60.987 61.300 -0.006 0.000 1.348 26 I CB 0.857 38.871 38.000 0.023 0.000 1.417 26 I HN 0.916 nan 8.210 nan 0.000 0.521 27 N N 2.951 121.637 118.700 -0.022 0.000 2.747 27 N HA -0.152 4.589 4.740 0.002 0.000 0.249 27 N C -0.891 174.612 175.510 -0.012 0.000 1.107 27 N CA -0.117 52.925 53.050 -0.013 0.000 0.707 27 N CB -0.210 38.285 38.487 0.012 0.000 1.054 27 N HN 0.310 nan 8.380 nan 0.000 0.555 28 V N 1.333 121.201 119.914 -0.077 0.000 2.498 28 V HA 0.527 4.648 4.120 0.002 0.000 0.279 28 V C 1.024 177.061 176.094 -0.094 0.000 1.048 28 V CA -0.135 62.103 62.300 -0.103 0.000 0.967 28 V CB 1.331 32.999 31.823 -0.258 0.000 0.988 28 V HN 0.361 nan 8.190 nan 0.000 0.473 29 A N 5.343 128.133 122.820 -0.051 0.000 2.450 29 A HA 0.607 4.928 4.320 0.002 0.000 0.255 29 A C -0.347 177.189 177.584 -0.079 0.000 1.096 29 A CA -0.172 51.826 52.037 -0.064 0.000 0.778 29 A CB 0.344 19.358 19.000 0.023 0.000 1.031 29 A HN 0.734 nan 8.150 nan 0.000 0.494 30 V N 4.719 124.522 119.914 -0.185 0.000 2.577 30 V HA 0.381 4.502 4.120 0.002 0.000 0.303 30 V C -0.560 175.347 176.094 -0.311 0.000 1.042 30 V CA -0.586 61.616 62.300 -0.162 0.000 0.872 30 V CB 1.562 33.291 31.823 -0.157 0.000 0.998 30 V HN 0.954 nan 8.190 nan 0.000 0.423 31 H N 2.787 121.782 119.070 -0.125 0.000 2.529 31 H HA 0.648 5.205 4.556 0.001 0.000 0.348 31 H C -1.075 174.046 175.328 -0.344 0.000 1.079 31 H CA -0.452 55.432 56.048 -0.274 0.000 1.198 31 H CB 2.604 32.192 29.762 -0.290 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.514 32 V N 4.557 124.283 119.914 -0.313 0.000 2.513 32 V HA 0.374 4.495 4.120 0.002 0.000 0.299 32 V C -0.544 175.358 176.094 -0.319 0.000 1.035 32 V CA -0.581 61.643 62.300 -0.127 0.000 0.889 32 V CB 1.182 33.086 31.823 0.135 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.515 122.577 119.950 0.187 0.000 2.588 33 F HA 0.722 5.250 4.527 0.001 0.000 0.314 33 F C 0.079 176.033 175.800 0.257 0.000 1.069 33 F CA -0.786 57.361 58.000 0.245 0.000 0.931 33 F CB 2.053 41.148 39.000 0.159 0.000 1.260 33 F HN 0.305 nan 8.300 nan 0.000 0.465 34 R N 1.861 122.600 120.500 0.399 0.000 2.599 34 R HA 0.393 4.734 4.340 0.002 0.000 0.295 34 R C -0.994 175.313 176.300 0.011 0.000 0.963 34 R CA -0.894 55.166 56.100 -0.067 0.000 0.883 34 R CB 1.592 31.700 30.300 -0.321 0.000 1.171 34 R HN 0.705 nan 8.270 nan 0.000 0.450 35 K N 2.564 122.802 120.400 -0.271 0.000 2.379 35 K HA 0.263 4.584 4.320 0.002 0.000 0.284 35 K C -0.644 175.730 176.600 -0.377 0.000 1.044 35 K CA -0.045 55.878 56.287 -0.606 0.000 0.974 35 K CB 1.070 33.060 32.500 -0.849 0.000 0.962 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 3.073 125.705 122.820 -0.312 0.000 2.242 36 A HA 0.522 4.843 4.320 0.002 0.000 0.304 36 A C 1.023 178.486 177.584 -0.201 0.000 1.100 36 A CA 0.178 52.098 52.037 -0.196 0.000 0.860 36 A CB 0.714 19.643 19.000 -0.119 0.000 1.168 36 A HN 0.882 nan 8.150 nan 0.000 0.503 37 A N -0.843 121.893 122.820 -0.139 0.000 1.978 37 A HA 0.065 4.386 4.320 0.002 0.000 0.220 37 A C 1.636 179.145 177.584 -0.125 0.000 1.170 37 A CA 2.465 54.429 52.037 -0.121 0.000 0.636 37 A CB -1.453 17.497 19.000 -0.084 0.000 0.810 37 A HN 1.196 nan 8.150 nan 0.000 0.448 38 D N -2.034 118.291 120.400 -0.124 0.000 2.352 38 D HA 0.300 4.941 4.640 0.002 0.000 0.232 38 D C 0.918 177.121 176.300 -0.162 0.000 1.055 38 D CA 1.763 55.692 54.000 -0.117 0.000 0.891 38 D CB -1.409 39.336 40.800 -0.091 0.000 0.897 38 D HN 1.387 nan 8.370 nan 0.000 0.529 39 D N -1.229 119.035 120.400 -0.227 0.000 3.079 39 D HA -0.152 4.489 4.640 0.002 0.000 0.214 39 D C 0.914 176.952 176.300 -0.438 0.000 1.145 39 D CA 1.829 55.637 54.000 -0.320 0.000 0.958 39 D CB -2.680 37.984 40.800 -0.228 0.000 1.117 39 D HN 1.182 nan 8.370 nan 0.000 0.416 40 T N -4.235 110.102 114.554 -0.362 0.000 2.927 40 T HA 0.548 4.899 4.350 0.002 0.000 0.281 40 T C -0.053 174.388 174.700 -0.431 0.000 0.998 40 T CA -0.538 61.359 62.100 -0.339 0.000 1.019 40 T CB 1.329 70.115 68.868 -0.137 0.000 1.061 40 T HN 0.556 nan 8.240 nan 0.000 0.518 41 W N 1.560 122.812 121.300 -0.079 0.000 2.331 41 W HA 0.413 5.075 4.660 0.002 0.000 0.306 41 W C 0.469 177.032 176.519 0.073 0.000 1.162 41 W CA -0.716 56.596 57.345 -0.055 0.000 1.232 41 W CB 0.667 29.974 29.460 -0.254 0.000 1.235 41 W HN 0.813 nan 8.180 nan 0.000 0.479 42 E N 3.788 124.225 120.200 0.394 0.000 2.171 42 E HA 0.478 4.829 4.350 0.002 0.000 0.271 42 E C -2.623 174.261 176.600 0.474 0.000 0.916 42 E CA -2.674 53.934 56.400 0.347 0.000 0.774 42 E CB 1.536 31.349 29.700 0.188 0.000 1.128 42 E HN 0.039 nan 8.360 nan 0.000 0.403 43 P HA -0.085 nan 4.420 nan 0.000 0.262 43 P C -1.194 176.221 177.300 0.191 0.000 1.182 43 P CA 0.284 63.494 63.100 0.183 0.000 0.761 43 P CB 0.192 31.972 31.700 0.133 0.000 0.795 44 F N 3.678 123.600 119.950 -0.047 0.000 2.537 44 F HA 0.580 5.108 4.527 0.001 0.000 0.275 44 F C 0.207 175.995 175.800 -0.019 0.000 0.947 44 F CA 0.604 58.625 58.000 0.035 0.000 1.238 44 F CB 0.296 39.388 39.000 0.153 0.000 1.071 44 F HN 0.361 nan 8.300 nan 0.000 0.749 45 A N -0.373 122.430 122.820 -0.030 0.000 2.610 45 A HA 0.712 5.032 4.320 0.002 0.000 0.291 45 A C -1.077 176.413 177.584 -0.158 0.000 1.086 45 A CA 0.106 52.054 52.037 -0.149 0.000 0.677 45 A CB 0.782 19.702 19.000 -0.133 0.000 1.278 45 A HN 0.600 nan 8.150 nan 0.000 0.414 46 S N -1.082 114.499 115.700 -0.199 0.000 2.636 46 S HA 0.958 5.429 4.470 0.002 0.000 0.266 46 S C -0.228 174.219 174.600 -0.255 0.000 1.147 46 S CA 0.115 58.130 58.200 -0.308 0.000 0.815 46 S CB 0.893 63.785 63.200 -0.513 0.000 1.119 46 S HN 2.761 nan 8.310 nan 0.000 0.470 47 G N 0.184 108.809 108.800 -0.291 0.000 2.321 47 G HA2 0.521 4.482 3.960 0.002 0.000 0.296 47 G HA3 0.521 4.482 3.960 0.002 0.000 0.296 47 G C -2.422 172.364 174.900 -0.190 0.000 1.287 47 G CA -0.909 44.071 45.100 -0.199 0.000 0.846 47 G HN 0.725 nan 8.290 nan 0.000 0.508 48 K N 0.458 120.776 120.400 -0.137 0.000 2.371 48 K HA 0.606 4.927 4.320 0.002 0.000 0.251 48 K C 0.041 176.574 176.600 -0.113 0.000 0.934 48 K CA -0.638 55.579 56.287 -0.117 0.000 0.798 48 K CB 2.088 34.539 32.500 -0.081 0.000 1.204 48 K HN 0.828 nan 8.250 nan 0.000 0.427 49 T N -0.628 113.852 114.554 -0.123 0.000 2.940 49 T HA 0.050 4.401 4.350 0.002 0.000 0.309 49 T C 0.821 175.466 174.700 -0.091 0.000 1.056 49 T CA -0.631 61.391 62.100 -0.130 0.000 1.137 49 T CB 0.702 69.477 68.868 -0.155 0.000 0.976 49 T HN 0.583 nan 8.240 nan 0.000 0.547 50 S N 1.794 117.445 115.700 -0.082 0.000 2.632 50 S HA 0.218 4.689 4.470 0.002 0.000 0.267 50 S C 1.104 175.683 174.600 -0.035 0.000 1.193 50 S CA -0.809 57.365 58.200 -0.044 0.000 1.003 50 S CB 0.245 63.433 63.200 -0.021 0.000 1.073 50 S HN 0.785 nan 8.310 nan 0.000 0.553 51 E N 0.599 120.789 120.200 -0.017 0.000 2.265 51 E HA -0.088 4.263 4.350 0.002 0.000 0.196 51 E C 1.608 178.202 176.600 -0.011 0.000 0.996 51 E CA 1.173 57.567 56.400 -0.010 0.000 0.832 51 E CB -0.200 29.499 29.700 -0.002 0.000 0.756 51 E HN 0.743 nan 8.360 nan 0.000 0.491 52 S N -0.966 114.727 115.700 -0.012 0.000 2.605 52 S HA 0.222 4.693 4.470 0.002 0.000 0.217 52 S C 1.440 176.018 174.600 -0.036 0.000 0.958 52 S CA 0.182 58.376 58.200 -0.010 0.000 0.919 52 S CB 0.581 63.790 63.200 0.014 0.000 0.780 52 S HN 0.297 nan 8.310 nan 0.000 0.507 53 G N 0.700 109.463 108.800 -0.062 0.000 2.153 53 G HA2 -0.248 3.713 3.960 0.002 0.000 0.252 53 G HA3 -0.248 3.713 3.960 0.002 0.000 0.252 53 G C -0.310 174.508 174.900 -0.136 0.000 0.994 53 G CA 0.350 45.388 45.100 -0.104 0.000 0.698 53 G HN 0.637 nan 8.290 nan 0.000 0.521 54 E N -1.158 118.954 120.200 -0.147 0.000 2.207 54 E HA 0.719 5.070 4.350 0.002 0.000 0.270 54 E C -0.782 175.602 176.600 -0.359 0.000 0.927 54 E CA -1.074 55.159 56.400 -0.278 0.000 0.799 54 E CB 2.236 31.765 29.700 -0.285 0.000 1.172 54 E HN 0.189 nan 8.360 nan 0.000 0.404 55 L N 2.693 123.631 121.223 -0.476 0.000 2.406 55 L HA 0.376 4.717 4.340 0.002 0.000 0.270 55 L C -1.597 174.997 176.870 -0.459 0.000 0.982 55 L CA -0.127 54.490 54.840 -0.371 0.000 0.843 55 L CB 0.773 42.694 42.059 -0.230 0.000 1.225 55 L HN 0.599 nan 8.230 nan 0.000 0.412 56 H N 2.518 121.544 119.070 -0.073 0.000 2.754 56 H HA 0.769 5.326 4.556 0.001 0.000 0.352 56 H C 0.765 176.048 175.328 -0.076 0.000 1.213 56 H CA -0.506 55.499 56.048 -0.072 0.000 1.244 56 H CB 1.612 31.339 29.762 -0.058 0.000 1.843 56 H HN 0.716 nan 8.280 nan 0.000 0.587 57 G N 0.133 108.974 108.800 0.069 0.000 2.176 57 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 57 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 57 G C 0.655 175.527 174.900 -0.047 0.000 1.024 57 G CA 0.605 45.705 45.100 -0.001 0.000 0.755 57 G HN 0.503 nan 8.290 nan 0.000 0.507 58 L N -1.154 120.029 121.223 -0.067 0.000 2.156 58 L HA 0.234 4.575 4.340 0.002 0.000 0.208 58 L C 1.704 178.512 176.870 -0.103 0.000 1.095 58 L CA 1.826 56.610 54.840 -0.092 0.000 0.770 58 L CB 0.054 42.058 42.059 -0.092 0.000 0.914 58 L HN 0.486 nan 8.230 nan 0.000 0.439 59 T N -2.226 112.277 114.554 -0.084 0.000 2.671 59 T HA 0.432 4.783 4.350 0.002 0.000 0.300 59 T C -0.930 173.761 174.700 -0.015 0.000 1.238 59 T CA -0.154 61.916 62.100 -0.050 0.000 1.020 59 T CB 1.633 70.567 68.868 0.111 0.000 1.503 59 T HN 0.133 nan 8.240 nan 0.000 0.497 60 T N -0.932 113.654 114.554 0.053 0.000 2.907 60 T HA 0.559 4.910 4.350 0.002 0.000 0.290 60 T C 0.815 175.605 174.700 0.150 0.000 1.066 60 T CA -0.702 61.439 62.100 0.069 0.000 1.012 60 T CB 1.704 70.603 68.868 0.051 0.000 1.184 60 T HN 0.621 nan 8.240 nan 0.000 0.522 61 E N 0.388 120.669 120.200 0.135 0.000 2.153 61 E HA -0.127 4.224 4.350 0.002 0.000 0.194 61 E C 2.515 179.219 176.600 0.174 0.000 0.988 61 E CA 1.516 58.023 56.400 0.177 0.000 0.811 61 E CB -0.219 29.557 29.700 0.127 0.000 0.746 61 E HN 0.901 nan 8.360 nan 0.000 0.466 62 E N 1.026 121.305 120.200 0.132 0.000 2.106 62 E HA -0.198 4.153 4.350 0.002 0.000 0.192 62 E C 1.904 178.596 176.600 0.152 0.000 0.984 62 E CA 1.646 58.115 56.400 0.115 0.000 0.806 62 E CB -0.997 28.751 29.700 0.080 0.000 0.750 62 E HN 0.513 nan 8.360 nan 0.000 0.458 63 E N -0.798 119.520 120.200 0.197 0.000 2.170 63 E HA 0.227 4.578 4.350 0.002 0.000 0.191 63 E C 1.104 177.982 176.600 0.462 0.000 0.981 63 E CA 0.334 56.901 56.400 0.279 0.000 0.830 63 E CB -0.283 29.548 29.700 0.219 0.000 0.775 63 E HN 0.524 nan 8.360 nan 0.000 0.470 64 F N 2.300 122.390 119.950 0.234 0.000 2.659 64 F HA 0.316 4.844 4.527 0.002 0.000 0.360 64 F C 0.647 176.512 175.800 0.109 0.000 1.218 64 F CA -1.546 56.547 58.000 0.154 0.000 1.317 64 F CB -0.563 38.464 39.000 0.046 0.000 1.697 64 F HN 0.094 nan 8.300 nan 0.000 0.637 65 V N 0.250 120.175 119.914 0.019 0.000 3.336 65 V HA 0.343 4.464 4.120 0.002 0.000 0.304 65 V C 0.509 176.501 176.094 -0.170 0.000 1.073 65 V CA -1.172 61.097 62.300 -0.052 0.000 1.074 65 V CB 0.567 32.404 31.823 0.024 0.000 1.161 65 V HN 0.399 nan 8.190 nan 0.000 0.460 66 E N 0.673 120.804 120.200 -0.114 0.000 2.418 66 E HA 0.503 4.854 4.350 0.002 0.000 0.261 66 E C 0.339 176.873 176.600 -0.109 0.000 1.070 66 E CA 0.846 57.183 56.400 -0.106 0.000 0.931 66 E CB 0.718 30.386 29.700 -0.054 0.000 0.954 66 E HN 1.242 nan 8.360 nan 0.000 0.439 67 G N 1.023 109.750 108.800 -0.122 0.000 2.359 67 G HA2 0.127 4.088 3.960 0.002 0.000 0.293 67 G HA3 0.127 4.088 3.960 0.002 0.000 0.293 67 G C -1.335 173.382 174.900 -0.305 0.000 1.300 67 G CA -1.101 43.848 45.100 -0.252 0.000 0.888 67 G HN 0.389 nan 8.290 nan 0.000 0.541 68 I N 0.758 121.091 120.570 -0.394 0.000 2.331 68 I HA 0.496 4.667 4.170 0.002 0.000 0.292 68 I C -0.688 175.179 176.117 -0.416 0.000 0.998 68 I CA -0.562 60.569 61.300 -0.282 0.000 1.267 68 I CB 1.087 39.008 38.000 -0.132 0.000 1.386 68 I HN 0.410 nan 8.210 nan 0.000 0.476 69 Y N 5.014 125.100 120.300 -0.357 0.000 2.524 69 Y HA 0.510 5.061 4.550 0.001 0.000 0.344 69 Y C -0.058 175.659 175.900 -0.305 0.000 1.012 69 Y CA -0.879 57.018 58.100 -0.338 0.000 1.068 69 Y CB 1.893 39.927 38.460 -0.711 0.000 1.249 69 Y HN 0.364 nan 8.280 nan 0.000 0.468 70 K N 1.933 122.295 120.400 -0.064 0.000 2.426 70 K HA 0.649 4.970 4.320 0.002 0.000 0.254 70 K C -2.110 174.519 176.600 0.048 0.000 0.936 70 K CA -0.554 55.592 56.287 -0.234 0.000 0.801 70 K CB 1.607 33.509 32.500 -0.997 0.000 1.139 70 K HN 0.552 nan 8.250 nan 0.000 0.424 71 V N 4.051 124.027 119.914 0.103 0.000 2.347 71 V HA 0.259 4.380 4.120 0.002 0.000 0.280 71 V C -0.316 175.800 176.094 0.037 0.000 1.021 71 V CA -0.671 61.693 62.300 0.106 0.000 0.847 71 V CB 1.260 33.161 31.823 0.131 0.000 0.990 71 V HN 0.781 nan 8.190 nan 0.000 0.444 72 E N 5.250 125.482 120.200 0.053 0.000 2.133 72 E HA 0.554 4.905 4.350 0.002 0.000 0.274 72 E C -1.194 175.399 176.600 -0.012 0.000 0.930 72 E CA -0.591 55.789 56.400 -0.032 0.000 0.770 72 E CB 1.268 30.942 29.700 -0.044 0.000 1.104 72 E HN 0.648 nan 8.360 nan 0.000 0.403 73 I N 3.800 124.340 120.570 -0.050 0.000 2.355 73 I HA 0.116 4.287 4.170 0.002 0.000 0.288 73 I C -0.138 175.975 176.117 -0.006 0.000 0.999 73 I CA -0.740 60.526 61.300 -0.056 0.000 1.163 73 I CB 1.386 39.312 38.000 -0.124 0.000 1.316 73 I HN 0.477 nan 8.210 nan 0.000 0.454 74 D N 5.091 125.508 120.400 0.028 0.000 2.545 74 D HA -0.009 4.632 4.640 0.002 0.000 0.227 74 D C 1.508 177.841 176.300 0.054 0.000 1.150 74 D CA 0.043 54.090 54.000 0.079 0.000 1.046 74 D CB 0.553 41.411 40.800 0.098 0.000 1.098 74 D HN 0.676 nan 8.370 nan 0.000 0.502 75 T N -0.240 114.351 114.554 0.063 0.000 2.904 75 T HA -0.134 4.217 4.350 0.002 0.000 0.267 75 T C 1.799 176.636 174.700 0.229 0.000 1.059 75 T CA 0.694 62.846 62.100 0.086 0.000 1.137 75 T CB 0.084 69.042 68.868 0.150 0.000 0.879 75 T HN 0.244 nan 8.240 nan 0.000 0.467 76 K N 1.085 121.616 120.400 0.218 0.000 2.026 76 K HA -0.066 4.255 4.320 0.002 0.000 0.208 76 K C 2.594 179.301 176.600 0.179 0.000 1.048 76 K CA 1.495 57.915 56.287 0.222 0.000 0.929 76 K CB -0.328 32.245 32.500 0.121 0.000 0.713 76 K HN 0.321 nan 8.250 nan 0.000 0.439 77 S N 0.007 115.781 115.700 0.124 0.000 2.399 77 S HA -0.171 4.300 4.470 0.002 0.000 0.231 77 S C 1.552 176.192 174.600 0.066 0.000 1.022 77 S CA 1.191 59.443 58.200 0.087 0.000 0.983 77 S CB -0.419 62.825 63.200 0.074 0.000 0.803 77 S HN 0.406 nan 8.310 nan 0.000 0.480 78 Y N 0.821 121.065 120.300 -0.094 0.000 2.114 78 Y HA -0.171 4.380 4.550 0.003 0.000 0.284 78 Y C 1.836 177.608 175.900 -0.215 0.000 1.143 78 Y CA 1.322 59.279 58.100 -0.238 0.000 1.135 78 Y CB -0.598 37.592 38.460 -0.450 0.000 0.980 78 Y HN 0.280 nan 8.280 nan 0.000 0.499 79 W N 0.758 122.080 121.300 0.037 0.000 2.388 79 W HA -0.101 4.559 4.660 0.000 0.000 0.294 79 W C 2.397 178.879 176.519 -0.063 0.000 1.212 79 W CA 1.128 58.450 57.345 -0.039 0.000 1.271 79 W CB -0.178 29.338 29.460 0.093 0.000 1.126 79 W HN -0.088 nan 8.180 nan 0.000 0.535 80 K N 0.223 120.725 120.400 0.171 0.000 2.057 80 K HA -0.147 4.173 4.320 0.002 0.000 0.207 80 K C 2.252 178.867 176.600 0.025 0.000 1.049 80 K CA 1.462 57.806 56.287 0.095 0.000 0.931 80 K CB -0.538 32.009 32.500 0.078 0.000 0.714 80 K HN 0.114 nan 8.250 nan 0.000 0.440 81 A N 1.009 123.805 122.820 -0.041 0.000 2.019 81 A HA -0.091 4.230 4.320 0.002 0.000 0.219 81 A C 1.870 179.396 177.584 -0.096 0.000 1.164 81 A CA 1.149 53.138 52.037 -0.079 0.000 0.644 81 A CB -0.372 18.555 19.000 -0.122 0.000 0.805 81 A HN 0.185 nan 8.150 nan 0.000 0.449 82 L N -1.368 119.783 121.223 -0.120 0.000 2.592 82 L HA 0.192 4.533 4.340 0.002 0.000 0.227 82 L C 1.535 178.421 176.870 0.028 0.000 1.127 82 L CA 0.476 55.274 54.840 -0.069 0.000 0.884 82 L CB -0.213 41.788 42.059 -0.097 0.000 1.065 82 L HN 0.564 nan 8.230 nan 0.000 0.457 83 G N 1.505 110.333 108.800 0.046 0.000 2.176 83 G HA2 -0.275 3.686 3.960 0.002 0.000 0.252 83 G HA3 -0.275 3.686 3.960 0.002 0.000 0.252 83 G C -0.007 174.943 174.900 0.083 0.000 1.024 83 G CA -0.048 45.086 45.100 0.057 0.000 0.755 83 G HN 0.330 nan 8.290 nan 0.000 0.507 84 I N 0.729 121.382 120.570 0.137 0.000 2.418 84 I HA 0.383 4.554 4.170 0.002 0.000 0.287 84 I C 0.686 176.880 176.117 0.128 0.000 1.008 84 I CA -0.809 60.567 61.300 0.127 0.000 1.104 84 I CB 1.999 40.096 38.000 0.161 0.000 1.264 84 I HN 0.118 nan 8.210 nan 0.000 0.438 85 S N 8.144 123.900 115.700 0.092 0.000 2.498 85 S HA 0.266 4.737 4.470 0.002 0.000 0.281 85 S C -2.114 172.548 174.600 0.103 0.000 1.265 85 S CA -0.798 57.468 58.200 0.109 0.000 1.071 85 S CB 0.164 63.438 63.200 0.124 0.000 0.894 85 S HN 0.410 nan 8.310 nan 0.000 0.491 86 P HA 0.318 nan 4.420 nan 0.000 0.287 86 P C 0.091 177.214 177.300 -0.294 0.000 1.290 86 P CA -0.716 62.322 63.100 -0.103 0.000 0.889 86 P CB 0.993 32.767 31.700 0.123 0.000 1.190 87 F N 0.752 120.249 119.950 -0.754 0.000 2.243 87 F HA 0.162 4.690 4.527 0.001 0.000 0.287 87 F C 0.842 176.326 175.800 -0.526 0.000 1.067 87 F CA 0.744 58.183 58.000 -0.934 0.000 1.304 87 F CB -0.632 37.479 39.000 -1.482 0.000 1.087 87 F HN 0.275 nan 8.300 nan 0.000 0.513 88 H N 0.771 119.746 119.070 -0.158 0.000 2.615 88 H HA 0.154 4.711 4.556 0.001 0.000 0.363 88 H C 1.161 176.379 175.328 -0.182 0.000 1.148 88 H CA 0.054 56.004 56.048 -0.164 0.000 1.401 88 H CB 0.606 30.468 29.762 0.165 0.000 1.461 88 H HN 0.097 nan 8.280 nan 0.000 0.588 89 E N 1.320 121.412 120.200 -0.179 0.000 2.112 89 E HA -0.047 4.304 4.350 0.002 0.000 0.190 89 E C 0.319 176.844 176.600 -0.124 0.000 0.979 89 E CA 1.045 57.308 56.400 -0.229 0.000 0.814 89 E CB 0.208 29.657 29.700 -0.418 0.000 0.762 89 E HN 0.793 nan 8.360 nan 0.000 0.460 90 H N -3.438 115.665 119.070 0.055 0.000 2.876 90 H HA 0.578 5.134 4.556 0.001 0.000 0.284 90 H C -1.467 173.774 175.328 -0.145 0.000 1.445 90 H CA -0.809 55.226 56.048 -0.021 0.000 1.141 90 H CB 0.766 30.513 29.762 -0.025 0.000 1.816 90 H HN -0.061 nan 8.280 nan 0.000 0.511 91 A N 1.234 124.012 122.820 -0.071 0.000 2.273 91 A HA 0.454 4.775 4.320 0.002 0.000 0.315 91 A C -0.549 176.974 177.584 -0.102 0.000 1.256 91 A CA -0.564 51.222 52.037 -0.419 0.000 0.851 91 A CB 0.935 19.392 19.000 -0.905 0.000 1.172 91 A HN 0.590 nan 8.150 nan 0.000 0.508 92 E N 1.189 121.403 120.200 0.024 0.000 2.166 92 E HA 0.531 4.882 4.350 0.002 0.000 0.275 92 E C -1.183 175.451 176.600 0.057 0.000 0.941 92 E CA -0.391 56.017 56.400 0.013 0.000 0.784 92 E CB 1.965 31.682 29.700 0.028 0.000 1.115 92 E HN 0.393 nan 8.360 nan 0.000 0.399 93 V N 4.436 124.389 119.914 0.065 0.000 2.376 93 V HA 0.313 4.433 4.120 0.002 0.000 0.287 93 V C -0.584 175.641 176.094 0.218 0.000 1.015 93 V CA -0.816 61.573 62.300 0.150 0.000 0.834 93 V CB 1.496 33.404 31.823 0.142 0.000 1.001 93 V HN 0.404 nan 8.190 nan 0.000 0.428 94 V N 6.755 126.796 119.914 0.212 0.000 2.417 94 V HA 0.728 4.848 4.120 0.002 0.000 0.291 94 V C -0.439 175.860 176.094 0.341 0.000 1.024 94 V CA -0.456 61.960 62.300 0.193 0.000 0.861 94 V CB 1.215 33.108 31.823 0.116 0.000 0.985 94 V HN 0.825 nan 8.190 nan 0.000 0.436 95 F N 1.301 121.338 119.950 0.145 0.000 2.686 95 F HA 0.772 5.300 4.527 0.001 0.000 0.311 95 F C -0.526 175.368 175.800 0.158 0.000 1.128 95 F CA -0.907 57.178 58.000 0.142 0.000 0.946 95 F CB 1.534 40.614 39.000 0.135 0.000 1.336 95 F HN 0.219 nan 8.300 nan 0.000 0.457 96 T N 2.122 116.816 114.554 0.234 0.000 2.767 96 T HA 0.711 5.062 4.350 0.002 0.000 0.284 96 T C -0.141 174.699 174.700 0.233 0.000 0.973 96 T CA -0.278 61.886 62.100 0.107 0.000 0.996 96 T CB 1.105 70.029 68.868 0.093 0.000 0.927 96 T HN 0.911 nan 8.240 nan 0.000 0.456 97 A N 4.469 127.339 122.820 0.082 0.000 2.328 97 A HA 0.615 4.936 4.320 0.002 0.000 0.284 97 A C 0.118 177.749 177.584 0.079 0.000 1.160 97 A CA -0.632 51.431 52.037 0.044 0.000 0.818 97 A CB 0.190 18.902 19.000 -0.480 0.000 1.087 97 A HN 0.741 nan 8.150 nan 0.000 0.504 98 N N 1.667 120.494 118.700 0.211 0.000 2.295 98 N HA 0.208 4.948 4.740 0.002 0.000 0.293 98 N C -0.596 174.997 175.510 0.139 0.000 1.040 98 N CA -0.519 52.611 53.050 0.133 0.000 0.840 98 N CB 2.054 40.617 38.487 0.126 0.000 1.468 98 N HN 0.563 nan 8.380 nan 0.000 0.478 99 D N 0.162 120.610 120.400 0.081 0.000 2.178 99 D HA -0.052 4.589 4.640 0.002 0.000 0.202 99 D C 0.087 176.425 176.300 0.064 0.000 0.974 99 D CA 1.328 55.374 54.000 0.076 0.000 0.841 99 D CB 0.150 40.980 40.800 0.050 0.000 0.953 99 D HN 0.269 nan 8.370 nan 0.000 0.478 100 S N 0.515 116.247 115.700 0.054 0.000 4.183 100 S HA 0.511 4.982 4.470 0.002 0.000 0.195 100 S C 0.504 175.129 174.600 0.041 0.000 1.421 100 S CA -0.279 57.945 58.200 0.040 0.000 0.920 100 S CB 0.260 63.480 63.200 0.033 0.000 1.525 100 S HN 0.333 nan 8.310 nan 0.000 0.447 101 G N 1.844 110.666 108.800 0.037 0.000 2.356 101 G HA2 0.462 4.423 3.960 0.002 0.000 0.294 101 G HA3 0.462 4.423 3.960 0.002 0.000 0.294 101 G C -3.475 171.415 174.900 -0.018 0.000 1.423 101 G CA -1.025 44.083 45.100 0.012 0.000 0.806 101 G HN 0.133 nan 8.290 nan 0.000 0.527 102 P HA 0.328 nan 4.420 nan 0.000 0.266 102 P C 1.141 178.366 177.300 -0.125 0.000 1.193 102 P CA 0.593 63.627 63.100 -0.111 0.000 0.770 102 P CB 0.543 32.145 31.700 -0.163 0.000 0.836 103 R N 1.164 121.637 120.500 -0.044 0.000 2.200 103 R HA 0.189 4.530 4.340 0.002 0.000 0.208 103 R C 1.380 177.736 176.300 0.093 0.000 1.033 103 R CA 1.699 57.832 56.100 0.055 0.000 1.000 103 R CB -1.064 29.278 30.300 0.070 0.000 0.906 103 R HN 0.622 nan 8.270 nan 0.000 0.462 104 R N 0.284 120.766 120.500 -0.031 0.000 2.445 104 R HA 0.696 5.037 4.340 0.002 0.000 0.308 104 R C -1.385 174.856 176.300 -0.098 0.000 0.961 104 R CA -0.793 55.320 56.100 0.023 0.000 0.862 104 R CB 0.156 30.460 30.300 0.006 0.000 1.144 104 R HN 0.497 nan 8.270 nan 0.000 0.447 105 Y N 0.587 120.878 120.300 -0.014 0.000 2.335 105 Y HA 0.514 5.065 4.550 0.001 0.000 0.338 105 Y C 0.367 176.203 175.900 -0.107 0.000 0.977 105 Y CA -0.640 57.418 58.100 -0.071 0.000 1.114 105 Y CB 2.679 41.088 38.460 -0.085 0.000 1.182 105 Y HN 0.610 nan 8.280 nan 0.000 0.463 106 T N 5.426 119.990 114.554 0.016 0.000 2.791 106 T HA 0.461 4.812 4.350 0.002 0.000 0.288 106 T C -0.521 174.147 174.700 -0.052 0.000 0.999 106 T CA -0.516 61.571 62.100 -0.021 0.000 0.952 106 T CB 0.334 69.189 68.868 -0.021 0.000 0.938 106 T HN 0.251 nan 8.240 nan 0.000 0.444 107 I N 3.611 124.137 120.570 -0.074 0.000 2.306 107 I HA 0.496 4.667 4.170 0.002 0.000 0.288 107 I C 0.542 176.619 176.117 -0.066 0.000 1.036 107 I CA -0.976 60.272 61.300 -0.087 0.000 1.221 107 I CB 0.253 38.194 38.000 -0.099 0.000 1.385 107 I HN 0.628 nan 8.210 nan 0.000 0.472 108 A N 5.729 128.520 122.820 -0.047 0.000 2.305 108 A HA 0.885 5.206 4.320 0.002 0.000 0.322 108 A C -0.138 177.434 177.584 -0.020 0.000 1.187 108 A CA -0.487 51.527 52.037 -0.039 0.000 0.825 108 A CB 1.102 20.087 19.000 -0.025 0.000 1.164 108 A HN 0.788 nan 8.150 nan 0.000 0.498 109 A N 1.929 124.732 122.820 -0.029 0.000 2.343 109 A HA 0.628 4.949 4.320 0.002 0.000 0.308 109 A C -1.153 176.438 177.584 0.012 0.000 1.092 109 A CA -0.423 51.612 52.037 -0.003 0.000 0.751 109 A CB 0.943 19.908 19.000 -0.058 0.000 1.203 109 A HN 1.421 nan 8.150 nan 0.000 0.452 110 L N 3.898 125.167 121.223 0.076 0.000 2.280 110 L HA 0.648 4.989 4.340 0.002 0.000 0.287 110 L C -1.081 175.897 176.870 0.180 0.000 1.023 110 L CA -0.231 54.666 54.840 0.096 0.000 0.819 110 L CB 0.692 42.806 42.059 0.092 0.000 1.212 110 L HN 0.603 nan 8.230 nan 0.000 0.420 111 L N 4.299 125.646 121.223 0.206 0.000 2.317 111 L HA 0.694 5.035 4.340 0.002 0.000 0.281 111 L C 0.038 177.266 176.870 0.597 0.000 1.024 111 L CA -0.401 54.682 54.840 0.405 0.000 0.810 111 L CB 1.617 43.892 42.059 0.359 0.000 1.240 111 L HN 0.597 nan 8.230 nan 0.000 0.427 112 S N 1.724 117.741 115.700 0.530 0.000 2.569 112 S HA 0.414 4.885 4.470 0.002 0.000 0.280 112 S C -2.045 172.497 174.600 -0.096 0.000 1.111 112 S CA -0.920 57.408 58.200 0.215 0.000 0.887 112 S CB 2.508 65.789 63.200 0.135 0.000 1.095 112 S HN 0.356 nan 8.310 nan 0.000 0.476 113 P HA -0.095 nan 4.420 nan 0.000 0.216 113 P C 0.071 177.304 177.300 -0.112 0.000 1.153 113 P CA 1.481 64.107 63.100 -0.789 0.000 0.858 113 P CB 0.069 31.436 31.700 -0.555 0.000 0.789 114 Y N -2.113 118.125 120.300 -0.104 0.000 2.660 114 Y HA 0.483 5.033 4.550 0.001 0.000 0.254 114 Y C 0.507 176.450 175.900 0.071 0.000 1.176 114 Y CA -0.127 57.955 58.100 -0.031 0.000 1.195 114 Y CB 0.595 38.964 38.460 -0.152 0.000 1.190 114 Y HN -0.190 nan 8.280 nan 0.000 0.535 115 S N 0.222 116.103 115.700 0.302 0.000 2.542 115 S HA 0.614 5.085 4.470 0.002 0.000 0.276 115 S C -1.894 172.862 174.600 0.261 0.000 1.148 115 S CA -0.511 57.822 58.200 0.221 0.000 0.886 115 S CB 0.635 63.892 63.200 0.096 0.000 1.109 115 S HN 0.193 nan 8.310 nan 0.000 0.458 116 Y N 0.471 120.824 120.300 0.087 0.000 2.581 116 Y HA 0.826 5.377 4.550 0.002 0.000 0.337 116 Y C -0.756 175.156 175.900 0.020 0.000 1.108 116 Y CA -0.812 57.319 58.100 0.053 0.000 1.033 116 Y CB 1.040 39.509 38.460 0.015 0.000 1.318 116 Y HN 0.653 nan 8.280 nan 0.000 0.459 117 S N 1.201 117.036 115.700 0.226 0.000 2.542 117 S HA 0.794 5.265 4.470 0.002 0.000 0.293 117 S C -1.120 173.596 174.600 0.194 0.000 1.089 117 S CA -0.509 57.769 58.200 0.131 0.000 0.961 117 S CB 1.964 65.203 63.200 0.065 0.000 1.062 117 S HN 1.090 nan 8.310 nan 0.000 0.483 118 T N 1.662 116.309 114.554 0.155 0.000 2.886 118 T HA 0.716 5.066 4.350 0.002 0.000 0.292 118 T C -1.158 173.577 174.700 0.057 0.000 1.012 118 T CA -0.207 61.959 62.100 0.111 0.000 0.982 118 T CB 1.464 70.413 68.868 0.135 0.000 1.018 118 T HN 0.804 nan 8.240 nan 0.000 0.451 119 T N 3.020 117.588 114.554 0.024 0.000 2.893 119 T HA 0.760 5.111 4.350 0.002 0.000 0.293 119 T C -0.826 173.860 174.700 -0.025 0.000 1.027 119 T CA -0.674 61.429 62.100 0.004 0.000 0.988 119 T CB 1.624 70.494 68.868 0.003 0.000 1.043 119 T HN 0.834 nan 8.240 nan 0.000 0.461 120 A N 2.099 124.897 122.820 -0.035 0.000 2.288 120 A HA 0.720 5.041 4.320 0.002 0.000 0.320 120 A C -0.541 177.009 177.584 -0.057 0.000 1.217 120 A CA -0.608 51.390 52.037 -0.065 0.000 0.840 120 A CB 0.596 19.546 19.000 -0.084 0.000 1.179 120 A HN 0.676 nan 8.150 nan 0.000 0.504 121 V N 4.176 124.052 119.914 -0.064 0.000 2.313 121 V HA 0.331 4.451 4.120 0.002 0.000 0.278 121 V C -0.360 175.669 176.094 -0.108 0.000 1.017 121 V CA -0.426 61.834 62.300 -0.067 0.000 0.823 121 V CB 1.107 32.903 31.823 -0.045 0.000 1.010 121 V HN 0.618 nan 8.190 nan 0.000 0.443 122 V N 4.756 124.578 119.914 -0.154 0.000 2.370 122 V HA 0.744 4.865 4.120 0.002 0.000 0.283 122 V C 0.384 176.366 176.094 -0.186 0.000 1.023 122 V CA -0.224 61.912 62.300 -0.273 0.000 0.857 122 V CB 1.508 33.088 31.823 -0.404 0.000 0.985 122 V HN 0.978 nan 8.190 nan 0.000 0.443 123 T N 1.100 115.556 114.554 -0.164 0.000 2.838 123 T HA 0.566 4.917 4.350 0.002 0.000 0.292 123 T C -0.561 174.090 174.700 -0.082 0.000 1.113 123 T CA -0.990 61.050 62.100 -0.099 0.000 1.008 123 T CB 1.990 70.820 68.868 -0.064 0.000 1.259 123 T HN 0.373 nan 8.240 nan 0.000 0.520 124 N N 0.879 119.549 118.700 -0.051 0.000 2.476 124 N HA 0.717 5.458 4.740 0.002 0.000 0.275 124 N C -1.341 174.158 175.510 -0.018 0.000 1.190 124 N CA -0.680 52.352 53.050 -0.030 0.000 0.977 124 N CB 0.245 38.719 38.487 -0.021 0.000 1.200 124 N HN 0.936 nan 8.380 nan 0.000 0.515 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 125 P CB 0.000 31.706 31.700 0.010 0.000 0.726