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 2rox_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 0.000 174.994 174.990 0.007 0.000 1.270 10 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 10 C CB 0.000 27.726 27.740 -0.023 0.000 2.134 11 P HA 0.257 nan 4.420 nan 0.000 0.249 11 P C -0.584 176.705 177.300 -0.018 0.000 1.229 11 P CA 0.786 63.917 63.100 0.052 0.000 0.788 11 P CB 0.277 32.063 31.700 0.142 0.000 1.072 12 L N 0.225 121.366 121.223 -0.137 0.000 2.528 12 L HA 0.496 4.836 4.340 0.000 0.000 0.267 12 L C -1.295 175.523 176.870 -0.087 0.000 0.961 12 L CA -0.567 54.162 54.840 -0.185 0.000 0.866 12 L CB 1.840 43.582 42.059 -0.527 0.000 1.248 12 L HN -0.248 nan 8.230 nan 0.000 0.404 13 M N 4.861 124.441 119.600 -0.033 0.000 2.518 13 M HA 0.736 5.217 4.480 0.000 0.000 0.300 13 M C -1.265 174.990 176.300 -0.076 0.000 1.175 13 M CA -0.868 54.411 55.300 -0.035 0.000 0.890 13 M CB 2.491 35.136 32.600 0.075 0.000 1.710 13 M HN 0.225 nan 8.290 nan 0.000 0.453 14 V N 1.741 121.568 119.914 -0.144 0.000 2.680 14 V HA 0.724 4.844 4.120 0.000 0.000 0.309 14 V C -0.838 175.163 176.094 -0.154 0.000 1.052 14 V CA -0.707 61.516 62.300 -0.128 0.000 0.908 14 V CB 2.209 33.953 31.823 -0.130 0.000 1.001 14 V HN 0.763 nan 8.190 nan 0.000 0.431 15 K N 2.994 123.330 120.400 -0.107 0.000 2.482 15 K HA 0.772 5.092 4.320 0.000 0.000 0.251 15 K C -1.778 174.766 176.600 -0.094 0.000 0.936 15 K CA -0.406 55.822 56.287 -0.098 0.000 0.791 15 K CB 2.055 34.521 32.500 -0.056 0.000 1.213 15 K HN 0.435 nan 8.250 nan 0.000 0.428 16 V N 5.296 125.139 119.914 -0.118 0.000 2.588 16 V HA 0.585 4.705 4.120 0.000 0.000 0.304 16 V C -0.691 175.322 176.094 -0.135 0.000 1.042 16 V CA -0.856 61.358 62.300 -0.144 0.000 0.877 16 V CB 1.504 33.194 31.823 -0.221 0.000 0.996 16 V HN 0.663 nan 8.190 nan 0.000 0.425 17 L N 2.615 123.778 121.223 -0.102 0.000 2.354 17 L HA 0.647 4.987 4.340 0.000 0.000 0.264 17 L C -1.035 175.812 176.870 -0.039 0.000 1.008 17 L CA -0.599 54.207 54.840 -0.058 0.000 0.819 17 L CB 2.517 44.574 42.059 -0.004 0.000 1.339 17 L HN 0.564 nan 8.230 nan 0.000 0.420 18 D N 0.945 121.350 120.400 0.008 0.000 2.280 18 D HA 0.402 5.042 4.640 0.000 0.000 0.236 18 D C 0.299 176.709 176.300 0.182 0.000 1.082 18 D CA -0.206 53.865 54.000 0.119 0.000 0.834 18 D CB 2.292 43.175 40.800 0.139 0.000 1.100 18 D HN 0.636 nan 8.370 nan 0.000 0.486 19 A N 3.298 126.273 122.820 0.259 0.000 2.178 19 A HA 0.072 4.392 4.320 0.000 0.000 0.211 19 A C 1.823 179.523 177.584 0.194 0.000 1.157 19 A CA 0.260 52.415 52.037 0.197 0.000 0.780 19 A CB 0.264 19.378 19.000 0.189 0.000 0.828 19 A HN 0.474 nan 8.150 nan 0.000 0.476 20 V N -0.356 119.724 119.914 0.278 0.000 2.500 20 V HA -0.056 4.064 4.120 0.000 0.000 0.243 20 V C 2.334 178.537 176.094 0.181 0.000 1.039 20 V CA 1.587 64.026 62.300 0.231 0.000 1.053 20 V CB -0.488 31.529 31.823 0.323 0.000 0.695 20 V HN 0.505 nan 8.190 nan 0.000 0.463 21 R N -0.041 120.578 120.500 0.197 0.000 2.290 21 R HA 0.279 4.619 4.340 0.000 0.000 0.197 21 R C 1.344 177.705 176.300 0.103 0.000 0.913 21 R CA 0.639 56.821 56.100 0.136 0.000 1.040 21 R CB 0.370 30.749 30.300 0.133 0.000 0.992 21 R HN 0.522 nan 8.270 nan 0.000 0.500 22 G N 2.250 111.115 108.800 0.109 0.000 2.333 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.296 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.296 22 G C -0.225 174.713 174.900 0.063 0.000 1.059 22 G CA 0.549 45.697 45.100 0.080 0.000 1.050 22 G HN 0.411 nan 8.290 nan 0.000 0.508 23 S N -1.325 114.415 115.700 0.067 0.000 2.607 23 S HA 0.872 5.342 4.470 0.000 0.000 0.273 23 S C -3.064 171.553 174.600 0.028 0.000 1.148 23 S CA -1.664 56.564 58.200 0.047 0.000 0.833 23 S CB 3.031 66.263 63.200 0.053 0.000 1.130 23 S HN 0.154 nan 8.310 nan 0.000 0.470 24 P HA 0.317 nan 4.420 nan 0.000 0.269 24 P C -0.868 176.403 177.300 -0.048 0.000 1.209 24 P CA -0.075 63.008 63.100 -0.028 0.000 0.776 24 P CB 0.142 31.827 31.700 -0.024 0.000 0.876 25 A N 5.063 127.792 122.820 -0.151 0.000 2.415 25 A HA 0.443 4.763 4.320 0.000 0.000 0.309 25 A C 0.646 178.100 177.584 -0.216 0.000 1.356 25 A CA -0.600 51.246 52.037 -0.318 0.000 0.998 25 A CB -0.895 17.656 19.000 -0.749 0.000 1.145 25 A HN 0.551 nan 8.150 nan 0.000 0.545 26 I N -0.644 119.905 120.570 -0.035 0.000 2.437 26 I HA 0.567 4.738 4.170 0.000 0.000 0.298 26 I C -0.044 176.087 176.117 0.023 0.000 0.984 26 I CA -0.717 60.570 61.300 -0.020 0.000 1.214 26 I CB 1.183 39.186 38.000 0.006 0.000 1.365 26 I HN 0.633 nan 8.210 nan 0.000 0.469 27 N N 1.961 120.648 118.700 -0.022 0.000 2.815 27 N HA -0.115 4.625 4.740 0.000 0.000 0.248 27 N C -0.952 174.555 175.510 -0.006 0.000 1.110 27 N CA 0.620 53.663 53.050 -0.011 0.000 0.699 27 N CB -1.135 37.361 38.487 0.014 0.000 1.040 27 N HN 0.541 nan 8.380 nan 0.000 0.555 28 V N 0.008 119.884 119.914 -0.063 0.000 2.567 28 V HA 0.734 4.854 4.120 0.000 0.000 0.289 28 V C 0.978 177.022 176.094 -0.084 0.000 1.049 28 V CA -0.567 61.683 62.300 -0.084 0.000 0.969 28 V CB 1.648 33.339 31.823 -0.219 0.000 0.995 28 V HN 0.343 nan 8.190 nan 0.000 0.471 29 A N 4.632 127.424 122.820 -0.046 0.000 2.362 29 A HA 0.655 4.975 4.320 0.000 0.000 0.276 29 A C -0.444 177.107 177.584 -0.055 0.000 1.153 29 A CA -0.250 51.757 52.037 -0.050 0.000 0.813 29 A CB 0.441 19.467 19.000 0.043 0.000 1.081 29 A HN 0.689 nan 8.150 nan 0.000 0.507 30 V N 3.830 123.651 119.914 -0.154 0.000 2.588 30 V HA 0.406 4.526 4.120 0.000 0.000 0.304 30 V C -0.876 175.053 176.094 -0.275 0.000 1.042 30 V CA -0.456 61.762 62.300 -0.136 0.000 0.877 30 V CB 1.697 33.436 31.823 -0.140 0.000 0.996 30 V HN 1.008 nan 8.190 nan 0.000 0.425 31 H N 1.903 120.892 119.070 -0.135 0.000 2.609 31 H HA 0.717 5.274 4.556 0.001 0.000 0.344 31 H C -0.779 174.341 175.328 -0.347 0.000 1.040 31 H CA -0.441 55.450 56.048 -0.263 0.000 1.216 31 H CB 2.101 31.719 29.762 -0.239 0.000 1.529 31 H HN 0.453 nan 8.280 nan 0.000 0.519 32 V N 4.455 124.173 119.914 -0.326 0.000 2.513 32 V HA 0.449 4.570 4.120 0.000 0.000 0.299 32 V C -0.734 175.133 176.094 -0.378 0.000 1.035 32 V CA -0.678 61.520 62.300 -0.171 0.000 0.889 32 V CB 0.991 32.879 31.823 0.109 0.000 0.988 32 V HN 0.541 nan 8.190 nan 0.000 0.440 33 F N 2.384 122.432 119.950 0.163 0.000 2.577 33 F HA 0.702 5.229 4.527 0.001 0.000 0.318 33 F C 0.108 176.016 175.800 0.180 0.000 1.065 33 F CA -0.809 57.321 58.000 0.216 0.000 0.929 33 F CB 2.025 41.124 39.000 0.165 0.000 1.237 33 F HN 0.280 nan 8.300 nan 0.000 0.468 34 R N 2.039 122.739 120.500 0.333 0.000 2.480 34 R HA 0.350 4.690 4.340 0.000 0.000 0.306 34 R C -0.864 175.405 176.300 -0.052 0.000 0.958 34 R CA -0.920 55.078 56.100 -0.169 0.000 0.861 34 R CB 1.431 31.484 30.300 -0.411 0.000 1.171 34 R HN 0.731 nan 8.270 nan 0.000 0.445 35 K N 3.342 123.535 120.400 -0.345 0.000 2.383 35 K HA 0.241 4.561 4.320 0.000 0.000 0.286 35 K C -0.819 175.525 176.600 -0.427 0.000 1.051 35 K CA -0.088 55.758 56.287 -0.734 0.000 0.974 35 K CB 0.940 32.853 32.500 -0.979 0.000 0.968 35 K HN 0.609 nan 8.250 nan 0.000 0.475 36 A N 3.844 126.462 122.820 -0.338 0.000 2.279 36 A HA 0.526 4.846 4.320 0.000 0.000 0.303 36 A C 1.222 178.678 177.584 -0.212 0.000 1.108 36 A CA 0.033 51.946 52.037 -0.207 0.000 0.830 36 A CB 0.836 19.763 19.000 -0.121 0.000 1.106 36 A HN 0.993 nan 8.150 nan 0.000 0.493 37 A N 1.082 123.812 122.820 -0.150 0.000 1.909 37 A HA -0.280 4.041 4.320 0.000 0.000 0.221 37 A C 1.303 178.805 177.584 -0.137 0.000 1.223 37 A CA 2.643 54.602 52.037 -0.131 0.000 0.658 37 A CB -1.253 17.693 19.000 -0.090 0.000 0.831 37 A HN 0.849 nan 8.150 nan 0.000 0.462 38 D N -0.800 119.528 120.400 -0.121 0.000 2.417 38 D HA 0.080 4.720 4.640 0.000 0.000 0.225 38 D C 0.246 176.452 176.300 -0.156 0.000 0.983 38 D CA 1.199 55.132 54.000 -0.112 0.000 0.949 38 D CB -0.405 40.343 40.800 -0.087 0.000 0.879 38 D HN 0.614 nan 8.370 nan 0.000 0.520 39 D N -2.015 118.253 120.400 -0.220 0.000 3.077 39 D HA -0.157 4.483 4.640 0.000 0.000 0.212 39 D C -0.169 175.882 176.300 -0.416 0.000 1.125 39 D CA 1.516 55.328 54.000 -0.313 0.000 0.970 39 D CB -1.208 39.458 40.800 -0.224 0.000 1.110 39 D HN 0.460 nan 8.370 nan 0.000 0.419 40 T N -3.739 110.606 114.554 -0.348 0.000 2.912 40 T HA 0.582 4.932 4.350 0.000 0.000 0.280 40 T C 0.084 174.521 174.700 -0.437 0.000 0.989 40 T CA -0.777 61.123 62.100 -0.334 0.000 0.995 40 T CB 1.005 69.790 68.868 -0.138 0.000 1.077 40 T HN 0.190 nan 8.240 nan 0.000 0.531 41 W N 1.253 122.485 121.300 -0.113 0.000 2.351 41 W HA 0.462 5.122 4.660 -0.001 0.000 0.311 41 W C 0.523 177.065 176.519 0.039 0.000 1.168 41 W CA -0.633 56.649 57.345 -0.106 0.000 1.200 41 W CB 0.796 30.027 29.460 -0.382 0.000 1.221 41 W HN 0.882 nan 8.180 nan 0.000 0.519 42 E N 4.044 124.498 120.200 0.423 0.000 2.238 42 E HA 0.503 4.854 4.350 0.000 0.000 0.267 42 E C -2.592 174.313 176.600 0.507 0.000 0.887 42 E CA -2.708 53.916 56.400 0.373 0.000 0.769 42 E CB 1.917 31.733 29.700 0.193 0.000 1.187 42 E HN -0.010 nan 8.360 nan 0.000 0.416 43 P HA -0.025 nan 4.420 nan 0.000 0.265 43 P C -1.047 176.382 177.300 0.217 0.000 1.193 43 P CA 0.110 63.329 63.100 0.198 0.000 0.765 43 P CB 0.271 32.056 31.700 0.141 0.000 0.823 44 F N 2.535 122.456 119.950 -0.049 0.000 2.496 44 F HA 0.571 5.098 4.527 -0.000 0.000 0.274 44 F C 0.046 175.827 175.800 -0.032 0.000 0.924 44 F CA 0.675 58.687 58.000 0.021 0.000 1.147 44 F CB 0.390 39.459 39.000 0.115 0.000 0.969 44 F HN 0.447 nan 8.300 nan 0.000 0.749 45 A N -0.328 122.456 122.820 -0.060 0.000 2.597 45 A HA 0.677 4.998 4.320 0.000 0.000 0.292 45 A C -1.174 176.294 177.584 -0.193 0.000 1.057 45 A CA 0.096 52.029 52.037 -0.174 0.000 0.674 45 A CB 0.644 19.539 19.000 -0.175 0.000 1.278 45 A HN 0.494 nan 8.150 nan 0.000 0.416 46 S N -0.845 114.714 115.700 -0.235 0.000 2.615 46 S HA 0.990 5.460 4.470 0.000 0.000 0.269 46 S C -0.227 174.204 174.600 -0.282 0.000 1.161 46 S CA -0.210 57.773 58.200 -0.362 0.000 0.817 46 S CB 1.175 64.046 63.200 -0.549 0.000 1.131 46 S HN 2.682 nan 8.310 nan 0.000 0.467 47 G N 0.082 108.696 108.800 -0.310 0.000 2.328 47 G HA2 0.511 4.471 3.960 0.000 0.000 0.295 47 G HA3 0.511 4.471 3.960 0.000 0.000 0.295 47 G C -2.409 172.373 174.900 -0.197 0.000 1.413 47 G CA -0.927 44.048 45.100 -0.209 0.000 0.817 47 G HN 0.674 nan 8.290 nan 0.000 0.546 48 K N 0.830 121.145 120.400 -0.141 0.000 2.292 48 K HA 0.578 4.899 4.320 0.000 0.000 0.257 48 K C 0.400 176.934 176.600 -0.110 0.000 0.940 48 K CA -0.571 55.649 56.287 -0.112 0.000 0.811 48 K CB 1.777 34.231 32.500 -0.077 0.000 1.120 48 K HN 0.819 nan 8.250 nan 0.000 0.428 49 T N -0.297 114.185 114.554 -0.120 0.000 2.937 49 T HA 0.017 4.367 4.350 0.000 0.000 0.316 49 T C 0.908 175.554 174.700 -0.090 0.000 1.079 49 T CA -0.582 61.441 62.100 -0.128 0.000 1.131 49 T CB 0.722 69.501 68.868 -0.149 0.000 1.000 49 T HN 0.570 nan 8.240 nan 0.000 0.549 50 S N 1.879 117.529 115.700 -0.083 0.000 2.549 50 S HA 0.203 4.674 4.470 0.000 0.000 0.260 50 S C 1.100 175.680 174.600 -0.033 0.000 1.217 50 S CA -0.762 57.411 58.200 -0.044 0.000 1.001 50 S CB 0.112 63.300 63.200 -0.020 0.000 1.059 50 S HN 0.794 nan 8.310 nan 0.000 0.537 51 E N 0.622 120.814 120.200 -0.014 0.000 2.427 51 E HA -0.029 4.321 4.350 0.000 0.000 0.196 51 E C 1.163 177.759 176.600 -0.006 0.000 1.028 51 E CA 0.946 57.342 56.400 -0.006 0.000 0.864 51 E CB -0.043 29.657 29.700 -0.000 0.000 0.813 51 E HN 0.702 nan 8.360 nan 0.000 0.514 52 S N -1.091 114.605 115.700 -0.007 0.000 2.602 52 S HA 0.286 4.757 4.470 0.000 0.000 0.240 52 S C 1.188 175.772 174.600 -0.026 0.000 0.992 52 S CA 0.128 58.325 58.200 -0.004 0.000 0.971 52 S CB 0.673 63.884 63.200 0.018 0.000 0.855 52 S HN 0.223 nan 8.310 nan 0.000 0.481 53 G N 0.614 109.383 108.800 -0.053 0.000 2.249 53 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 53 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 53 G C -0.290 174.537 174.900 -0.122 0.000 1.036 53 G CA 0.448 45.491 45.100 -0.096 0.000 0.824 53 G HN 0.638 nan 8.290 nan 0.000 0.504 54 E N -1.477 118.644 120.200 -0.133 0.000 2.244 54 E HA 0.750 5.100 4.350 0.000 0.000 0.266 54 E C -0.773 175.605 176.600 -0.370 0.000 0.914 54 E CA -1.070 55.173 56.400 -0.262 0.000 0.794 54 E CB 2.001 31.575 29.700 -0.211 0.000 1.210 54 E HN 0.168 nan 8.360 nan 0.000 0.414 55 L N 3.177 124.075 121.223 -0.542 0.000 2.446 55 L HA 0.361 4.701 4.340 0.000 0.000 0.268 55 L C -1.459 175.092 176.870 -0.532 0.000 0.975 55 L CA -0.248 54.341 54.840 -0.419 0.000 0.848 55 L CB 0.777 42.685 42.059 -0.253 0.000 1.225 55 L HN 0.605 nan 8.230 nan 0.000 0.410 56 H N 2.816 121.843 119.070 -0.071 0.000 2.824 56 H HA 0.542 5.098 4.556 0.001 0.000 0.345 56 H C 0.352 175.632 175.328 -0.080 0.000 1.252 56 H CA -0.501 55.505 56.048 -0.071 0.000 1.246 56 H CB 1.484 31.212 29.762 -0.056 0.000 1.908 56 H HN 0.710 nan 8.280 nan 0.000 0.601 57 G N 1.100 109.944 108.800 0.074 0.000 2.369 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.286 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.286 57 G C 0.619 175.483 174.900 -0.059 0.000 0.938 57 G CA 0.666 45.761 45.100 -0.008 0.000 1.271 57 G HN 0.481 nan 8.290 nan 0.000 0.488 58 L N -0.790 120.377 121.223 -0.093 0.000 2.307 58 L HA 0.313 4.654 4.340 0.000 0.000 0.211 58 L C 1.723 178.491 176.870 -0.170 0.000 1.099 58 L CA 1.597 56.359 54.840 -0.131 0.000 0.816 58 L CB 0.316 42.297 42.059 -0.130 0.000 0.952 58 L HN 0.497 nan 8.230 nan 0.000 0.455 59 T N -2.231 112.229 114.554 -0.157 0.000 2.671 59 T HA 0.499 4.850 4.350 0.000 0.000 0.300 59 T C -0.994 173.662 174.700 -0.074 0.000 1.238 59 T CA -0.132 61.880 62.100 -0.146 0.000 1.020 59 T CB 1.545 70.344 68.868 -0.115 0.000 1.503 59 T HN 0.116 nan 8.240 nan 0.000 0.497 60 T N -0.882 113.669 114.554 -0.004 0.000 2.901 60 T HA 0.583 4.933 4.350 0.000 0.000 0.293 60 T C 0.666 175.445 174.700 0.131 0.000 1.084 60 T CA -0.609 61.516 62.100 0.041 0.000 1.008 60 T CB 1.720 70.606 68.868 0.029 0.000 1.170 60 T HN 0.533 nan 8.240 nan 0.000 0.509 61 E N 0.150 120.429 120.200 0.131 0.000 2.077 61 E HA -0.122 4.229 4.350 0.000 0.000 0.193 61 E C 1.990 178.699 176.600 0.183 0.000 0.989 61 E CA 1.161 57.672 56.400 0.184 0.000 0.800 61 E CB 0.024 29.802 29.700 0.131 0.000 0.746 61 E HN 0.605 nan 8.360 nan 0.000 0.452 62 E N 0.592 120.871 120.200 0.132 0.000 2.118 62 E HA -0.186 4.164 4.350 0.000 0.000 0.195 62 E C 1.633 178.324 176.600 0.152 0.000 0.992 62 E CA 1.033 57.502 56.400 0.115 0.000 0.804 62 E CB 0.011 29.758 29.700 0.079 0.000 0.741 62 E HN 0.393 nan 8.360 nan 0.000 0.458 63 E N -0.566 119.749 120.200 0.192 0.000 2.415 63 E HA -0.011 4.340 4.350 0.000 0.000 0.197 63 E C 0.319 177.205 176.600 0.478 0.000 1.007 63 E CA -0.280 56.274 56.400 0.258 0.000 0.890 63 E CB -0.052 29.748 29.700 0.167 0.000 0.891 63 E HN 0.060 nan 8.360 nan 0.000 0.496 64 F N 4.149 124.252 119.950 0.257 0.000 2.679 64 F HA 0.052 4.579 4.527 0.000 0.000 0.351 64 F C 0.393 176.302 175.800 0.182 0.000 1.279 64 F CA -1.338 56.807 58.000 0.242 0.000 1.227 64 F CB -0.617 38.447 39.000 0.107 0.000 1.623 64 F HN -0.321 nan 8.300 nan 0.000 0.666 65 V N 1.164 121.191 119.914 0.187 0.000 3.036 65 V HA 0.375 4.495 4.120 0.000 0.000 0.308 65 V C 0.530 176.589 176.094 -0.060 0.000 1.070 65 V CA -1.264 61.062 62.300 0.043 0.000 1.056 65 V CB 0.700 32.572 31.823 0.083 0.000 1.084 65 V HN 0.446 nan 8.190 nan 0.000 0.471 66 E N 1.004 121.167 120.200 -0.062 0.000 2.459 66 E HA 0.420 4.771 4.350 0.000 0.000 0.264 66 E C 0.461 177.027 176.600 -0.056 0.000 1.055 66 E CA 1.168 57.532 56.400 -0.059 0.000 0.957 66 E CB 0.329 30.011 29.700 -0.030 0.000 0.952 66 E HN 1.295 nan 8.360 nan 0.000 0.448 67 G N 0.951 109.712 108.800 -0.066 0.000 2.357 67 G HA2 0.059 4.019 3.960 0.000 0.000 0.289 67 G HA3 0.059 4.019 3.960 0.000 0.000 0.289 67 G C -1.315 173.455 174.900 -0.218 0.000 1.302 67 G CA -1.037 43.948 45.100 -0.193 0.000 0.936 67 G HN 0.380 nan 8.290 nan 0.000 0.513 68 I N 0.974 121.326 120.570 -0.362 0.000 2.339 68 I HA 0.467 4.637 4.170 0.000 0.000 0.290 68 I C -0.813 175.072 176.117 -0.386 0.000 0.994 68 I CA -0.512 60.634 61.300 -0.256 0.000 1.191 68 I CB 1.134 39.053 38.000 -0.135 0.000 1.343 68 I HN 0.398 nan 8.210 nan 0.000 0.458 69 Y N 4.794 124.863 120.300 -0.386 0.000 2.509 69 Y HA 0.501 5.051 4.550 0.001 0.000 0.341 69 Y C 0.072 175.700 175.900 -0.453 0.000 1.038 69 Y CA -0.864 56.995 58.100 -0.403 0.000 1.089 69 Y CB 1.967 40.023 38.460 -0.673 0.000 1.241 69 Y HN 0.402 nan 8.280 nan 0.000 0.468 70 K N 1.821 122.141 120.400 -0.134 0.000 2.507 70 K HA 0.673 4.993 4.320 0.000 0.000 0.252 70 K C -2.167 174.443 176.600 0.016 0.000 0.943 70 K CA -0.555 55.577 56.287 -0.258 0.000 0.808 70 K CB 1.383 33.301 32.500 -0.970 0.000 1.142 70 K HN 0.537 nan 8.250 nan 0.000 0.426 71 V N 4.003 123.974 119.914 0.094 0.000 2.370 71 V HA 0.297 4.417 4.120 0.000 0.000 0.283 71 V C -0.348 175.779 176.094 0.054 0.000 1.023 71 V CA -0.613 61.754 62.300 0.111 0.000 0.857 71 V CB 1.256 33.180 31.823 0.169 0.000 0.985 71 V HN 0.796 nan 8.190 nan 0.000 0.443 72 E N 5.257 125.487 120.200 0.050 0.000 2.176 72 E HA 0.566 4.917 4.350 0.000 0.000 0.267 72 E C -1.415 175.177 176.600 -0.014 0.000 0.893 72 E CA -0.652 55.739 56.400 -0.014 0.000 0.761 72 E CB 1.553 31.231 29.700 -0.037 0.000 1.133 72 E HN 0.652 nan 8.360 nan 0.000 0.409 73 I N 3.464 124.007 120.570 -0.045 0.000 2.362 73 I HA 0.141 4.311 4.170 0.000 0.000 0.289 73 I C -0.175 175.932 176.117 -0.016 0.000 0.994 73 I CA -0.780 60.486 61.300 -0.056 0.000 1.158 73 I CB 1.482 39.410 38.000 -0.119 0.000 1.315 73 I HN 0.412 nan 8.210 nan 0.000 0.451 74 D N 4.776 125.182 120.400 0.010 0.000 2.508 74 D HA 0.025 4.665 4.640 0.000 0.000 0.224 74 D C 1.455 177.782 176.300 0.046 0.000 1.171 74 D CA -0.044 53.990 54.000 0.058 0.000 1.006 74 D CB 0.653 41.495 40.800 0.069 0.000 1.073 74 D HN 0.687 nan 8.370 nan 0.000 0.513 75 T N -0.103 114.487 114.554 0.060 0.000 2.951 75 T HA -0.098 4.252 4.350 0.000 0.000 0.268 75 T C 1.736 176.580 174.700 0.240 0.000 1.073 75 T CA 0.590 62.738 62.100 0.079 0.000 1.134 75 T CB 0.133 69.080 68.868 0.132 0.000 0.884 75 T HN 0.201 nan 8.240 nan 0.000 0.479 76 K N 1.061 121.594 120.400 0.221 0.000 1.984 76 K HA -0.056 4.264 4.320 0.000 0.000 0.209 76 K C 2.678 179.390 176.600 0.188 0.000 1.046 76 K CA 1.477 57.898 56.287 0.225 0.000 0.934 76 K CB -0.398 32.184 32.500 0.137 0.000 0.717 76 K HN 0.328 nan 8.250 nan 0.000 0.438 77 S N 0.212 115.990 115.700 0.130 0.000 2.387 77 S HA -0.202 4.268 4.470 0.000 0.000 0.230 77 S C 1.655 176.301 174.600 0.077 0.000 1.035 77 S CA 1.504 59.758 58.200 0.091 0.000 1.014 77 S CB -0.461 62.783 63.200 0.073 0.000 0.836 77 S HN 0.412 nan 8.310 nan 0.000 0.466 78 Y N 0.331 120.592 120.300 -0.066 0.000 2.200 78 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 78 Y C 1.844 177.645 175.900 -0.166 0.000 1.137 78 Y CA 1.236 59.221 58.100 -0.191 0.000 1.163 78 Y CB -0.443 37.786 38.460 -0.386 0.000 0.988 78 Y HN 0.296 nan 8.280 nan 0.000 0.518 79 W N 0.648 121.969 121.300 0.035 0.000 2.453 79 W HA -0.049 4.611 4.660 -0.000 0.000 0.289 79 W C 2.378 178.853 176.519 -0.073 0.000 1.215 79 W CA 0.761 58.083 57.345 -0.038 0.000 1.297 79 W CB -0.048 29.466 29.460 0.091 0.000 1.113 79 W HN -0.145 nan 8.180 nan 0.000 0.551 80 K N 0.233 120.745 120.400 0.186 0.000 2.103 80 K HA -0.160 4.161 4.320 0.000 0.000 0.207 80 K C 2.152 178.772 176.600 0.033 0.000 1.048 80 K CA 1.447 57.793 56.287 0.097 0.000 0.930 80 K CB -0.455 32.089 32.500 0.073 0.000 0.716 80 K HN 0.095 nan 8.250 nan 0.000 0.444 81 A N 0.798 123.602 122.820 -0.028 0.000 2.067 81 A HA -0.062 4.258 4.320 0.000 0.000 0.219 81 A C 1.763 179.293 177.584 -0.090 0.000 1.158 81 A CA 1.063 53.055 52.037 -0.076 0.000 0.661 81 A CB -0.315 18.604 19.000 -0.136 0.000 0.801 81 A HN 0.186 nan 8.150 nan 0.000 0.452 82 L N -1.410 119.761 121.223 -0.087 0.000 2.607 82 L HA 0.287 4.628 4.340 0.000 0.000 0.228 82 L C 1.327 178.218 176.870 0.035 0.000 1.123 82 L CA 0.343 55.158 54.840 -0.041 0.000 0.890 82 L CB -0.198 41.849 42.059 -0.021 0.000 1.103 82 L HN 0.463 nan 8.230 nan 0.000 0.468 83 G N 1.838 110.663 108.800 0.041 0.000 2.298 83 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 83 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 83 G C -0.304 174.636 174.900 0.067 0.000 1.075 83 G CA 0.014 45.143 45.100 0.047 0.000 0.960 83 G HN 0.300 nan 8.290 nan 0.000 0.502 84 I N -0.113 120.519 120.570 0.104 0.000 2.545 84 I HA 0.455 4.625 4.170 0.000 0.000 0.292 84 I C 0.475 176.636 176.117 0.073 0.000 1.040 84 I CA -0.801 60.549 61.300 0.084 0.000 1.068 84 I CB 2.281 40.334 38.000 0.088 0.000 1.251 84 I HN 0.097 nan 8.210 nan 0.000 0.424 85 S N 7.052 122.775 115.700 0.038 0.000 2.405 85 S HA 0.381 4.851 4.470 0.000 0.000 0.291 85 S C -2.190 172.380 174.600 -0.050 0.000 1.137 85 S CA -1.127 57.090 58.200 0.028 0.000 1.061 85 S CB 0.146 63.382 63.200 0.060 0.000 1.001 85 S HN 0.320 nan 8.310 nan 0.000 0.507 86 P HA 0.248 nan 4.420 nan 0.000 0.284 86 P C 0.358 177.461 177.300 -0.328 0.000 1.258 86 P CA -0.671 62.291 63.100 -0.230 0.000 0.824 86 P CB 0.798 32.523 31.700 0.041 0.000 1.038 87 F N 1.696 121.178 119.950 -0.780 0.000 2.118 87 F HA 0.030 4.558 4.527 0.001 0.000 0.293 87 F C 0.978 176.503 175.800 -0.459 0.000 1.102 87 F CA 0.980 58.502 58.000 -0.796 0.000 1.247 87 F CB -0.728 37.566 39.000 -1.177 0.000 1.017 87 F HN 0.332 nan 8.300 nan 0.000 0.475 88 H N 0.495 119.509 119.070 -0.093 0.000 2.562 88 H HA 0.126 4.682 4.556 0.000 0.000 0.352 88 H C 1.121 176.365 175.328 -0.140 0.000 1.125 88 H CA -0.074 55.908 56.048 -0.110 0.000 1.379 88 H CB 0.679 30.515 29.762 0.123 0.000 1.464 88 H HN 0.070 nan 8.280 nan 0.000 0.563 89 E N 1.613 121.751 120.200 -0.103 0.000 2.285 89 E HA -0.041 4.309 4.350 0.000 0.000 0.194 89 E C 0.189 176.801 176.600 0.021 0.000 0.997 89 E CA 0.868 57.209 56.400 -0.098 0.000 0.845 89 E CB 0.138 29.730 29.700 -0.181 0.000 0.782 89 E HN 0.809 nan 8.360 nan 0.000 0.491 90 H N -3.799 115.301 119.070 0.050 0.000 2.885 90 H HA 0.374 4.930 4.556 -0.000 0.000 0.243 90 H C -1.664 173.584 175.328 -0.133 0.000 1.369 90 H CA -0.450 55.583 56.048 -0.025 0.000 1.353 90 H CB 0.070 29.815 29.762 -0.028 0.000 1.815 90 H HN -0.066 nan 8.280 nan 0.000 0.444 91 A N 1.368 124.158 122.820 -0.050 0.000 2.324 91 A HA 0.600 4.920 4.320 0.000 0.000 0.330 91 A C -0.413 177.161 177.584 -0.017 0.000 1.165 91 A CA -0.552 51.255 52.037 -0.384 0.000 0.813 91 A CB 1.425 19.789 19.000 -1.060 0.000 1.197 91 A HN 0.615 nan 8.150 nan 0.000 0.484 92 E N 0.247 120.482 120.200 0.059 0.000 2.312 92 E HA 0.630 4.980 4.350 0.000 0.000 0.267 92 E C -1.655 175.014 176.600 0.114 0.000 0.894 92 E CA -0.753 55.696 56.400 0.081 0.000 0.773 92 E CB 2.616 32.371 29.700 0.092 0.000 1.241 92 E HN 0.355 nan 8.360 nan 0.000 0.432 93 V N 2.423 122.402 119.914 0.109 0.000 2.509 93 V HA 0.242 4.362 4.120 0.000 0.000 0.289 93 V C -0.883 175.351 176.094 0.234 0.000 1.026 93 V CA -0.800 61.614 62.300 0.190 0.000 0.872 93 V CB 1.584 33.533 31.823 0.210 0.000 1.017 93 V HN 0.393 nan 8.190 nan 0.000 0.436 94 V N 6.504 126.537 119.914 0.198 0.000 2.398 94 V HA 0.730 4.851 4.120 0.000 0.000 0.286 94 V C -0.417 175.850 176.094 0.289 0.000 1.026 94 V CA -0.450 61.939 62.300 0.149 0.000 0.868 94 V CB 1.194 33.078 31.823 0.101 0.000 0.982 94 V HN 0.802 nan 8.190 nan 0.000 0.443 95 F N 1.213 121.240 119.950 0.128 0.000 2.645 95 F HA 0.750 5.278 4.527 0.001 0.000 0.310 95 F C -0.409 175.469 175.800 0.131 0.000 1.102 95 F CA -0.908 57.164 58.000 0.120 0.000 0.952 95 F CB 1.533 40.596 39.000 0.106 0.000 1.326 95 F HN 0.210 nan 8.300 nan 0.000 0.456 96 T N 2.284 116.981 114.554 0.238 0.000 2.733 96 T HA 0.662 5.013 4.350 0.000 0.000 0.294 96 T C -0.205 174.641 174.700 0.243 0.000 0.956 96 T CA -0.274 61.907 62.100 0.134 0.000 0.987 96 T CB 0.880 69.812 68.868 0.108 0.000 0.920 96 T HN 0.890 nan 8.240 nan 0.000 0.470 97 A N 4.111 127.009 122.820 0.129 0.000 2.341 97 A HA 0.505 4.825 4.320 0.000 0.000 0.326 97 A C 0.456 178.057 177.584 0.029 0.000 1.402 97 A CA -0.694 51.369 52.037 0.043 0.000 0.957 97 A CB 0.006 18.742 19.000 -0.440 0.000 1.151 97 A HN 0.678 nan 8.150 nan 0.000 0.533 98 N N 1.998 120.780 118.700 0.138 0.000 2.610 98 N HA 0.065 4.805 4.740 0.000 0.000 0.309 98 N C -0.566 175.003 175.510 0.097 0.000 1.536 98 N CA -0.282 52.817 53.050 0.081 0.000 0.954 98 N CB 0.730 39.263 38.487 0.077 0.000 1.310 98 N HN 0.766 nan 8.380 nan 0.000 0.502 99 D N 1.196 121.668 120.400 0.121 0.000 2.999 99 D HA -0.113 4.527 4.640 0.000 0.000 0.276 99 D C 0.875 177.214 176.300 0.065 0.000 1.481 99 D CA 0.607 54.676 54.000 0.115 0.000 1.095 99 D CB 0.213 41.084 40.800 0.120 0.000 1.165 99 D HN 0.324 nan 8.370 nan 0.000 0.599 100 S N 1.514 117.247 115.700 0.054 0.000 2.559 100 S HA 0.366 4.836 4.470 0.000 0.000 0.226 100 S C 1.113 175.728 174.600 0.025 0.000 1.030 100 S CA 0.248 58.470 58.200 0.036 0.000 0.956 100 S CB 1.131 64.352 63.200 0.034 0.000 0.900 100 S HN 0.455 nan 8.310 nan 0.000 0.510 101 G N 1.883 110.695 108.800 0.020 0.000 2.607 101 G HA2 0.512 4.473 3.960 0.000 0.000 0.162 101 G HA3 0.512 4.473 3.960 0.000 0.000 0.162 101 G C -2.487 172.408 174.900 -0.009 0.000 1.583 101 G CA -0.328 44.774 45.100 0.003 0.000 0.779 101 G HN 0.419 nan 8.290 nan 0.000 0.747 102 P HA 0.245 nan 4.420 nan 0.000 0.274 102 P C 0.115 177.380 177.300 -0.058 0.000 1.264 102 P CA 0.076 63.130 63.100 -0.076 0.000 0.795 102 P CB 0.781 32.394 31.700 -0.145 0.000 1.064 103 R N -1.784 118.677 120.500 -0.065 0.000 2.562 103 R HA 0.256 4.596 4.340 0.000 0.000 0.191 103 R C 0.211 176.544 176.300 0.055 0.000 0.835 103 R CA -0.334 55.783 56.100 0.029 0.000 1.036 103 R CB 0.098 30.428 30.300 0.050 0.000 1.437 103 R HN 0.146 nan 8.270 nan 0.000 0.654 104 R N 1.302 121.778 120.500 -0.039 0.000 2.404 104 R HA 0.336 4.676 4.340 0.000 0.000 0.291 104 R C -1.232 174.985 176.300 -0.138 0.000 1.025 104 R CA -0.483 55.621 56.100 0.006 0.000 0.991 104 R CB 0.574 30.873 30.300 -0.002 0.000 1.053 104 R HN 0.128 nan 8.270 nan 0.000 0.479 105 Y N -0.248 120.062 120.300 0.016 0.000 2.361 105 Y HA 0.295 4.846 4.550 0.001 0.000 0.337 105 Y C -0.032 175.821 175.900 -0.078 0.000 0.965 105 Y CA -0.507 57.567 58.100 -0.043 0.000 1.091 105 Y CB 2.400 40.832 38.460 -0.046 0.000 1.182 105 Y HN 0.381 nan 8.280 nan 0.000 0.450 106 T N 5.172 119.755 114.554 0.047 0.000 2.833 106 T HA 0.456 4.806 4.350 0.000 0.000 0.297 106 T C -0.496 174.185 174.700 -0.031 0.000 1.015 106 T CA -0.553 61.549 62.100 0.003 0.000 0.963 106 T CB 0.490 69.358 68.868 -0.000 0.000 0.955 106 T HN 0.276 nan 8.240 nan 0.000 0.449 107 I N 3.439 123.978 120.570 -0.051 0.000 2.287 107 I HA 0.477 4.647 4.170 0.000 0.000 0.290 107 I C 0.600 176.695 176.117 -0.037 0.000 1.069 107 I CA -0.755 60.508 61.300 -0.061 0.000 1.237 107 I CB -0.063 37.898 38.000 -0.066 0.000 1.418 107 I HN 0.653 nan 8.210 nan 0.000 0.481 108 A N 5.751 128.558 122.820 -0.021 0.000 2.305 108 A HA 0.887 5.208 4.320 0.000 0.000 0.322 108 A C -0.128 177.464 177.584 0.014 0.000 1.187 108 A CA -0.457 51.573 52.037 -0.012 0.000 0.825 108 A CB 1.167 20.164 19.000 -0.005 0.000 1.164 108 A HN 0.793 nan 8.150 nan 0.000 0.498 109 A N 1.766 124.590 122.820 0.008 0.000 2.398 109 A HA 0.642 4.962 4.320 0.000 0.000 0.301 109 A C -1.265 176.346 177.584 0.046 0.000 1.041 109 A CA -0.422 51.646 52.037 0.051 0.000 0.711 109 A CB 1.134 20.145 19.000 0.019 0.000 1.240 109 A HN 1.519 nan 8.150 nan 0.000 0.420 110 L N 3.556 124.841 121.223 0.104 0.000 2.298 110 L HA 0.683 5.024 4.340 0.000 0.000 0.284 110 L C -1.117 175.871 176.870 0.197 0.000 1.013 110 L CA -0.216 54.691 54.840 0.111 0.000 0.824 110 L CB 0.756 42.873 42.059 0.098 0.000 1.221 110 L HN 0.619 nan 8.230 nan 0.000 0.418 111 L N 4.003 125.354 121.223 0.215 0.000 2.331 111 L HA 0.726 5.066 4.340 0.000 0.000 0.275 111 L C 0.036 177.249 176.870 0.572 0.000 1.022 111 L CA -0.510 54.574 54.840 0.407 0.000 0.812 111 L CB 1.719 43.996 42.059 0.364 0.000 1.257 111 L HN 0.604 nan 8.230 nan 0.000 0.435 112 S N 0.962 116.997 115.700 0.559 0.000 2.536 112 S HA 0.364 4.834 4.470 0.000 0.000 0.271 112 S C -2.089 172.475 174.600 -0.060 0.000 1.134 112 S CA -0.766 57.588 58.200 0.256 0.000 0.897 112 S CB 2.473 65.778 63.200 0.175 0.000 1.094 112 S HN 0.348 nan 8.310 nan 0.000 0.473 113 P HA -0.119 nan 4.420 nan 0.000 0.216 113 P C 0.233 177.365 177.300 -0.281 0.000 1.154 113 P CA 1.495 64.134 63.100 -0.769 0.000 0.865 113 P CB 0.051 31.441 31.700 -0.517 0.000 0.789 114 Y N -1.826 118.406 120.300 -0.113 0.000 2.485 114 Y HA 0.402 4.953 4.550 0.000 0.000 0.260 114 Y C 0.929 176.875 175.900 0.076 0.000 1.173 114 Y CA 0.061 58.120 58.100 -0.069 0.000 1.252 114 Y CB 0.425 38.778 38.460 -0.179 0.000 1.123 114 Y HN -0.127 nan 8.280 nan 0.000 0.524 115 S N -0.056 115.837 115.700 0.322 0.000 2.567 115 S HA 0.597 5.068 4.470 0.000 0.000 0.270 115 S C -2.074 172.736 174.600 0.351 0.000 1.152 115 S CA -0.568 57.822 58.200 0.317 0.000 0.835 115 S CB 0.857 64.141 63.200 0.141 0.000 1.115 115 S HN 0.176 nan 8.310 nan 0.000 0.459 116 Y N 0.494 120.866 120.300 0.120 0.000 2.436 116 Y HA 0.734 5.284 4.550 0.000 0.000 0.327 116 Y C -0.918 174.999 175.900 0.029 0.000 1.138 116 Y CA -0.564 57.579 58.100 0.072 0.000 1.042 116 Y CB 0.939 39.419 38.460 0.033 0.000 1.302 116 Y HN 0.763 nan 8.280 nan 0.000 0.439 117 S N 2.761 118.533 115.700 0.120 0.000 2.501 117 S HA 0.828 5.298 4.470 0.000 0.000 0.301 117 S C -0.884 173.806 174.600 0.150 0.000 1.096 117 S CA -0.454 57.769 58.200 0.038 0.000 1.063 117 S CB 1.967 65.184 63.200 0.029 0.000 1.042 117 S HN 1.070 nan 8.310 nan 0.000 0.494 118 T N 1.347 115.968 114.554 0.112 0.000 2.921 118 T HA 0.644 4.994 4.350 0.000 0.000 0.297 118 T C -1.073 173.664 174.700 0.061 0.000 1.013 118 T CA -0.290 61.882 62.100 0.119 0.000 0.990 118 T CB 1.760 70.741 68.868 0.187 0.000 1.023 118 T HN 0.891 nan 8.240 nan 0.000 0.447 119 T N 2.325 116.902 114.554 0.039 0.000 2.906 119 T HA 0.790 5.140 4.350 0.000 0.000 0.295 119 T C -1.314 173.383 174.700 -0.004 0.000 1.061 119 T CA -0.416 61.694 62.100 0.017 0.000 1.000 119 T CB 1.261 70.136 68.868 0.013 0.000 1.103 119 T HN 0.898 nan 8.240 nan 0.000 0.486 120 A N 3.014 125.825 122.820 -0.015 0.000 2.318 120 A HA 0.728 5.048 4.320 0.000 0.000 0.317 120 A C -0.896 176.667 177.584 -0.035 0.000 1.159 120 A CA -0.554 51.459 52.037 -0.039 0.000 0.799 120 A CB 1.261 20.225 19.000 -0.059 0.000 1.194 120 A HN 0.723 nan 8.150 nan 0.000 0.479 121 V N 3.860 123.749 119.914 -0.041 0.000 2.293 121 V HA 0.274 4.394 4.120 0.000 0.000 0.275 121 V C -0.369 175.669 176.094 -0.093 0.000 1.021 121 V CA -0.416 61.853 62.300 -0.052 0.000 0.815 121 V CB 1.160 32.962 31.823 -0.034 0.000 1.025 121 V HN 0.609 nan 8.190 nan 0.000 0.448 122 V N 5.316 125.146 119.914 -0.140 0.000 2.318 122 V HA 0.476 4.596 4.120 0.000 0.000 0.271 122 V C 0.657 176.638 176.094 -0.188 0.000 1.030 122 V CA -0.148 61.990 62.300 -0.269 0.000 0.844 122 V CB 1.213 32.832 31.823 -0.341 0.000 1.015 122 V HN 0.980 nan 8.190 nan 0.000 0.460 123 T N 0.552 115.007 114.554 -0.165 0.000 2.905 123 T HA 0.415 4.766 4.350 0.000 0.000 0.283 123 T C 0.562 175.203 174.700 -0.098 0.000 1.031 123 T CA -0.616 61.423 62.100 -0.103 0.000 1.002 123 T CB 2.252 71.081 68.868 -0.065 0.000 1.200 123 T HN 0.313 nan 8.240 nan 0.000 0.560 124 N N -0.004 118.660 118.700 -0.060 0.000 2.460 124 N HA 0.280 5.020 4.740 0.000 0.000 0.193 124 N C -2.132 173.364 175.510 -0.023 0.000 1.080 124 N CA -0.541 52.485 53.050 -0.041 0.000 0.869 124 N CB -0.736 37.732 38.487 -0.032 0.000 1.201 124 N HN 0.413 nan 8.380 nan 0.000 0.457 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 125 P CB 0.000 31.691 31.700 -0.015 0.000 0.726