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 1fhn_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTM 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 0.000 174.975 174.990 -0.024 0.000 1.270 10 C CA 0.000 59.002 59.018 -0.027 0.000 1.963 10 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 11 P HA 0.095 nan 4.420 nan 0.000 0.236 11 P C -0.014 177.258 177.300 -0.046 0.000 1.177 11 P CA 0.509 63.627 63.100 0.030 0.000 0.773 11 P CB 0.677 32.460 31.700 0.139 0.000 0.878 12 L N 1.196 122.305 121.223 -0.190 0.000 2.446 12 L HA 0.423 4.764 4.340 0.000 0.000 0.268 12 L C -0.763 176.054 176.870 -0.088 0.000 0.975 12 L CA -0.784 53.936 54.840 -0.199 0.000 0.848 12 L CB 1.305 43.060 42.059 -0.506 0.000 1.225 12 L HN -0.200 nan 8.230 nan 0.000 0.410 13 M N 4.527 124.110 119.600 -0.028 0.000 2.602 13 M HA 0.745 5.225 4.480 0.000 0.000 0.312 13 M C -1.130 175.161 176.300 -0.016 0.000 1.181 13 M CA -1.026 54.271 55.300 -0.005 0.000 0.910 13 M CB 2.024 34.635 32.600 0.019 0.000 1.723 13 M HN 0.204 nan 8.290 nan 0.000 0.459 14 V N 1.775 121.678 119.914 -0.019 0.000 2.604 14 V HA 0.612 4.732 4.120 0.000 0.000 0.305 14 V C -0.621 175.451 176.094 -0.038 0.000 1.043 14 V CA -0.619 61.660 62.300 -0.035 0.000 0.888 14 V CB 2.235 34.029 31.823 -0.048 0.000 0.995 14 V HN 0.919 nan 8.190 nan 0.000 0.429 15 K N 3.164 123.538 120.400 -0.042 0.000 2.482 15 K HA 0.807 5.127 4.320 0.000 0.000 0.251 15 K C -1.996 174.564 176.600 -0.066 0.000 0.936 15 K CA -0.469 55.790 56.287 -0.047 0.000 0.791 15 K CB 2.275 34.758 32.500 -0.028 0.000 1.213 15 K HN 0.441 nan 8.250 nan 0.000 0.428 16 V N 5.539 125.396 119.914 -0.094 0.000 2.531 16 V HA 0.494 4.614 4.120 0.000 0.000 0.301 16 V C -0.737 175.273 176.094 -0.140 0.000 1.034 16 V CA -0.811 61.409 62.300 -0.134 0.000 0.865 16 V CB 1.370 33.070 31.823 -0.205 0.000 0.995 16 V HN 0.699 nan 8.190 nan 0.000 0.424 17 L N 3.076 124.235 121.223 -0.107 0.000 2.341 17 L HA 0.677 5.017 4.340 0.000 0.000 0.267 17 L C -0.787 176.046 176.870 -0.062 0.000 1.009 17 L CA -0.628 54.170 54.840 -0.071 0.000 0.819 17 L CB 2.290 44.341 42.059 -0.013 0.000 1.323 17 L HN 0.548 nan 8.230 nan 0.000 0.425 18 D N 1.080 121.469 120.400 -0.018 0.000 2.392 18 D HA 0.382 5.022 4.640 0.000 0.000 0.228 18 D C 0.316 176.722 176.300 0.175 0.000 1.074 18 D CA -0.366 53.684 54.000 0.085 0.000 0.838 18 D CB 2.194 43.050 40.800 0.092 0.000 1.067 18 D HN 0.598 nan 8.370 nan 0.000 0.511 19 A N 3.293 126.260 122.820 0.244 0.000 2.208 19 A HA 0.072 4.393 4.320 0.000 0.000 0.209 19 A C 1.816 179.521 177.584 0.202 0.000 1.161 19 A CA 0.267 52.420 52.037 0.193 0.000 0.782 19 A CB 0.171 19.279 19.000 0.180 0.000 0.816 19 A HN 0.477 nan 8.150 nan 0.000 0.477 20 V N -0.481 119.612 119.914 0.298 0.000 2.599 20 V HA -0.064 4.056 4.120 0.000 0.000 0.245 20 V C 2.315 178.525 176.094 0.194 0.000 1.046 20 V CA 1.669 64.120 62.300 0.251 0.000 1.065 20 V CB -0.478 31.555 31.823 0.350 0.000 0.703 20 V HN 0.537 nan 8.190 nan 0.000 0.464 21 R N -0.290 120.332 120.500 0.203 0.000 2.335 21 R HA 0.311 4.651 4.340 0.000 0.000 0.210 21 R C 1.322 177.684 176.300 0.103 0.000 0.892 21 R CA 0.621 56.805 56.100 0.141 0.000 1.048 21 R CB 0.622 31.009 30.300 0.146 0.000 1.067 21 R HN 0.497 nan 8.270 nan 0.000 0.524 22 G N 2.252 111.115 108.800 0.104 0.000 2.298 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 22 G C -0.143 174.792 174.900 0.058 0.000 1.075 22 G CA 0.560 45.705 45.100 0.074 0.000 0.960 22 G HN 0.441 nan 8.290 nan 0.000 0.502 23 S N -1.671 114.066 115.700 0.062 0.000 2.671 23 S HA 0.896 5.366 4.470 0.000 0.000 0.277 23 S C -3.115 171.496 174.600 0.019 0.000 1.165 23 S CA -1.502 56.723 58.200 0.041 0.000 0.822 23 S CB 2.853 66.084 63.200 0.052 0.000 1.150 23 S HN 0.106 nan 8.310 nan 0.000 0.479 24 P HA 0.366 nan 4.420 nan 0.000 0.269 24 P C -1.030 176.236 177.300 -0.057 0.000 1.215 24 P CA -0.158 62.922 63.100 -0.034 0.000 0.780 24 P CB 0.228 31.912 31.700 -0.027 0.000 0.898 25 A N 3.790 126.514 122.820 -0.161 0.000 2.316 25 A HA 0.435 4.755 4.320 0.000 0.000 0.311 25 A C 0.066 177.533 177.584 -0.194 0.000 1.339 25 A CA -0.483 51.356 52.037 -0.330 0.000 0.960 25 A CB -0.780 17.769 19.000 -0.753 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.614 122.175 120.570 -0.014 0.000 2.428 26 I HA 0.234 4.404 4.170 0.000 0.000 0.296 26 I C 0.751 176.885 176.117 0.028 0.000 0.985 26 I CA -0.472 60.827 61.300 -0.001 0.000 1.260 26 I CB 1.146 39.160 38.000 0.022 0.000 1.389 26 I HN 0.897 nan 8.210 nan 0.000 0.484 27 N N 2.052 120.742 118.700 -0.017 0.000 2.747 27 N HA -0.143 4.597 4.740 0.000 0.000 0.249 27 N C -0.854 174.652 175.510 -0.006 0.000 1.107 27 N CA 0.083 53.125 53.050 -0.012 0.000 0.707 27 N CB -0.442 38.049 38.487 0.007 0.000 1.054 27 N HN 0.260 nan 8.380 nan 0.000 0.555 28 V N 0.643 120.525 119.914 -0.054 0.000 2.498 28 V HA 0.635 4.755 4.120 0.000 0.000 0.279 28 V C 0.873 176.923 176.094 -0.072 0.000 1.048 28 V CA -0.236 62.021 62.300 -0.071 0.000 0.967 28 V CB 1.428 33.132 31.823 -0.199 0.000 0.988 28 V HN 0.304 nan 8.190 nan 0.000 0.473 29 A N 5.104 127.902 122.820 -0.035 0.000 2.354 29 A HA 0.692 5.012 4.320 0.000 0.000 0.269 29 A C -0.462 177.085 177.584 -0.062 0.000 1.109 29 A CA -0.299 51.706 52.037 -0.053 0.000 0.800 29 A CB 0.676 19.691 19.000 0.026 0.000 1.045 29 A HN 0.699 nan 8.150 nan 0.000 0.489 30 V N 4.162 123.973 119.914 -0.172 0.000 2.588 30 V HA 0.389 4.509 4.120 0.000 0.000 0.304 30 V C -0.592 175.308 176.094 -0.323 0.000 1.042 30 V CA -0.588 61.626 62.300 -0.144 0.000 0.877 30 V CB 1.606 33.354 31.823 -0.125 0.000 0.996 30 V HN 0.962 nan 8.190 nan 0.000 0.425 31 H N 2.820 121.834 119.070 -0.093 0.000 2.495 31 H HA 0.682 5.238 4.556 0.000 0.000 0.348 31 H C -1.154 174.038 175.328 -0.226 0.000 1.113 31 H CA -0.517 55.410 56.048 -0.202 0.000 1.195 31 H CB 2.588 32.235 29.762 -0.192 0.000 1.521 31 H HN 0.415 nan 8.280 nan 0.000 0.509 32 V N 4.284 124.052 119.914 -0.243 0.000 2.540 32 V HA 0.371 4.491 4.120 0.000 0.000 0.302 32 V C -0.633 175.310 176.094 -0.253 0.000 1.035 32 V CA -0.699 61.556 62.300 -0.075 0.000 0.873 32 V CB 1.271 33.184 31.823 0.149 0.000 0.992 32 V HN 0.497 nan 8.190 nan 0.000 0.428 33 F N 2.519 122.551 119.950 0.138 0.000 2.563 33 F HA 0.720 5.248 4.527 0.000 0.000 0.316 33 F C 0.147 176.037 175.800 0.149 0.000 1.076 33 F CA -0.741 57.361 58.000 0.170 0.000 0.921 33 F CB 2.076 41.115 39.000 0.066 0.000 1.209 33 F HN 0.329 nan 8.300 nan 0.000 0.462 34 R N 1.830 122.504 120.500 0.291 0.000 2.637 34 R HA 0.417 4.757 4.340 0.000 0.000 0.291 34 R C -0.908 175.415 176.300 0.038 0.000 0.963 34 R CA -1.004 55.020 56.100 -0.127 0.000 0.901 34 R CB 1.550 31.573 30.300 -0.462 0.000 1.160 34 R HN 0.698 nan 8.270 nan 0.000 0.457 35 K N 2.718 122.997 120.400 -0.202 0.000 2.383 35 K HA 0.259 4.579 4.320 0.000 0.000 0.286 35 K C -0.850 175.554 176.600 -0.327 0.000 1.051 35 K CA -0.058 55.933 56.287 -0.493 0.000 0.974 35 K CB 1.012 33.105 32.500 -0.680 0.000 0.968 35 K HN 0.622 nan 8.250 nan 0.000 0.475 36 A N 3.517 126.172 122.820 -0.274 0.000 2.286 36 A HA 0.525 4.845 4.320 0.000 0.000 0.286 36 A C 0.707 178.176 177.584 -0.192 0.000 1.097 36 A CA -0.098 51.836 52.037 -0.172 0.000 0.821 36 A CB 0.897 19.837 19.000 -0.100 0.000 1.076 36 A HN 0.923 nan 8.150 nan 0.000 0.490 37 A N 0.195 122.933 122.820 -0.137 0.000 2.258 37 A HA 0.134 4.454 4.320 0.000 0.000 0.206 37 A C 0.434 177.948 177.584 -0.117 0.000 1.222 37 A CA 1.241 53.202 52.037 -0.126 0.000 0.822 37 A CB -0.708 18.237 19.000 -0.091 0.000 0.804 37 A HN 0.710 nan 8.150 nan 0.000 0.483 38 D N -0.469 119.856 120.400 -0.125 0.000 2.350 38 D HA 0.078 4.718 4.640 0.000 0.000 0.213 38 D C -0.174 176.034 176.300 -0.155 0.000 1.031 38 D CA 0.240 54.171 54.000 -0.114 0.000 0.861 38 D CB 0.050 40.795 40.800 -0.091 0.000 0.926 38 D HN 0.254 nan 8.370 nan 0.000 0.520 39 D N -0.071 120.196 120.400 -0.221 0.000 2.739 39 D HA -0.142 4.498 4.640 0.000 0.000 0.240 39 D C -0.721 175.350 176.300 -0.380 0.000 1.114 39 D CA 0.860 54.669 54.000 -0.318 0.000 0.695 39 D CB -1.315 39.344 40.800 -0.235 0.000 1.078 39 D HN 0.162 nan 8.370 nan 0.000 0.434 40 T N -0.362 113.972 114.554 -0.368 0.000 2.876 40 T HA 0.477 4.827 4.350 0.000 0.000 0.289 40 T C -0.651 173.872 174.700 -0.296 0.000 1.014 40 T CA -0.448 61.476 62.100 -0.293 0.000 0.986 40 T CB 0.938 69.731 68.868 -0.125 0.000 1.021 40 T HN 0.093 nan 8.240 nan 0.000 0.458 41 W N 4.128 125.388 121.300 -0.066 0.000 2.358 41 W HA 0.369 5.029 4.660 -0.000 0.000 0.307 41 W C 0.633 177.220 176.519 0.113 0.000 1.203 41 W CA -0.749 56.573 57.345 -0.037 0.000 1.279 41 W CB 0.424 29.740 29.460 -0.240 0.000 1.264 41 W HN 0.591 nan 8.180 nan 0.000 0.474 42 E N 4.700 125.148 120.200 0.413 0.000 2.191 42 E HA 0.438 4.788 4.350 0.000 0.000 0.274 42 E C -2.447 174.432 176.600 0.465 0.000 0.948 42 E CA -2.637 53.985 56.400 0.371 0.000 0.802 42 E CB 1.116 30.937 29.700 0.203 0.000 1.137 42 E HN 0.014 nan 8.360 nan 0.000 0.397 43 P HA -0.087 nan 4.420 nan 0.000 0.265 43 P C -0.985 176.396 177.300 0.134 0.000 1.187 43 P CA 0.189 63.325 63.100 0.061 0.000 0.766 43 P CB 0.344 32.069 31.700 0.041 0.000 0.820 44 F N 2.086 121.967 119.950 -0.114 0.000 2.455 44 F HA 0.557 5.084 4.527 0.000 0.000 0.278 44 F C -0.128 175.648 175.800 -0.040 0.000 0.887 44 F CA 0.580 58.577 58.000 -0.005 0.000 1.104 44 F CB 0.454 39.516 39.000 0.102 0.000 0.949 44 F HN 0.450 nan 8.300 nan 0.000 0.750 45 A N -0.148 122.626 122.820 -0.077 0.000 2.601 45 A HA 0.707 5.027 4.320 0.000 0.000 0.291 45 A C -1.102 176.372 177.584 -0.185 0.000 1.075 45 A CA 0.117 52.048 52.037 -0.177 0.000 0.671 45 A CB 0.770 19.677 19.000 -0.154 0.000 1.277 45 A HN 0.602 nan 8.150 nan 0.000 0.417 46 S N -0.837 114.732 115.700 -0.218 0.000 2.611 46 S HA 0.972 5.442 4.470 0.000 0.000 0.268 46 S C -0.251 174.189 174.600 -0.267 0.000 1.156 46 S CA -0.019 57.986 58.200 -0.324 0.000 0.817 46 S CB 1.055 63.953 63.200 -0.504 0.000 1.122 46 S HN 2.711 nan 8.310 nan 0.000 0.466 47 G N 0.206 108.827 108.800 -0.297 0.000 2.342 47 G HA2 0.539 4.499 3.960 0.000 0.000 0.297 47 G HA3 0.539 4.499 3.960 0.000 0.000 0.297 47 G C -2.426 172.358 174.900 -0.194 0.000 1.313 47 G CA -0.977 43.998 45.100 -0.209 0.000 0.830 47 G HN 0.735 nan 8.290 nan 0.000 0.506 48 K N 0.422 120.733 120.400 -0.148 0.000 2.316 48 K HA 0.613 4.933 4.320 0.000 0.000 0.251 48 K C -0.045 176.484 176.600 -0.119 0.000 0.934 48 K CA -0.739 55.477 56.287 -0.119 0.000 0.802 48 K CB 2.078 34.525 32.500 -0.088 0.000 1.171 48 K HN 0.753 nan 8.250 nan 0.000 0.426 49 T N -0.903 113.585 114.554 -0.111 0.000 2.930 49 T HA 0.070 4.420 4.350 0.000 0.000 0.306 49 T C 0.844 175.487 174.700 -0.095 0.000 1.045 49 T CA -0.744 61.288 62.100 -0.113 0.000 1.134 49 T CB 0.893 69.689 68.868 -0.119 0.000 0.961 49 T HN 0.615 nan 8.240 nan 0.000 0.545 50 S N 1.461 117.101 115.700 -0.100 0.000 2.633 50 S HA 0.158 4.628 4.470 0.000 0.000 0.257 50 S C 1.084 175.651 174.600 -0.055 0.000 1.265 50 S CA -0.558 57.592 58.200 -0.083 0.000 0.980 50 S CB 0.233 63.375 63.200 -0.098 0.000 1.017 50 S HN 0.811 nan 8.310 nan 0.000 0.577 51 E N 0.144 120.320 120.200 -0.040 0.000 2.338 51 E HA -0.074 4.276 4.350 0.000 0.000 0.197 51 E C 1.479 178.066 176.600 -0.021 0.000 1.007 51 E CA 1.009 57.395 56.400 -0.024 0.000 0.849 51 E CB -0.115 29.576 29.700 -0.016 0.000 0.774 51 E HN 0.740 nan 8.360 nan 0.000 0.506 52 S N -1.409 114.276 115.700 -0.024 0.000 2.597 52 S HA 0.215 4.685 4.470 0.000 0.000 0.224 52 S C 1.363 175.945 174.600 -0.029 0.000 0.955 52 S CA 0.176 58.366 58.200 -0.017 0.000 0.933 52 S CB 0.611 63.810 63.200 -0.003 0.000 0.788 52 S HN 0.291 nan 8.310 nan 0.000 0.488 53 G N 0.710 109.481 108.800 -0.049 0.000 2.153 53 G HA2 -0.243 3.718 3.960 0.000 0.000 0.252 53 G HA3 -0.243 3.718 3.960 0.000 0.000 0.252 53 G C -0.288 174.569 174.900 -0.072 0.000 0.994 53 G CA 0.400 45.456 45.100 -0.074 0.000 0.698 53 G HN 0.650 nan 8.290 nan 0.000 0.521 54 E N -1.165 118.999 120.200 -0.060 0.000 2.235 54 E HA 0.757 5.108 4.350 0.000 0.000 0.265 54 E C -0.932 175.606 176.600 -0.103 0.000 0.940 54 E CA -1.160 55.210 56.400 -0.049 0.000 0.819 54 E CB 2.269 31.982 29.700 0.020 0.000 1.206 54 E HN 0.196 nan 8.360 nan 0.000 0.409 55 L N 2.696 123.863 121.223 -0.093 0.000 2.441 55 L HA 0.295 4.635 4.340 0.000 0.000 0.270 55 L C -1.024 175.786 176.870 -0.101 0.000 0.973 55 L CA -0.209 54.537 54.840 -0.156 0.000 0.842 55 L CB 0.929 42.911 42.059 -0.128 0.000 1.239 55 L HN 0.658 nan 8.230 nan 0.000 0.406 56 H N 2.240 121.269 119.070 -0.068 0.000 2.927 56 H HA 0.692 5.248 4.556 0.000 0.000 0.316 56 H C 0.475 175.759 175.328 -0.074 0.000 1.403 56 H CA -0.886 55.120 56.048 -0.069 0.000 1.288 56 H CB 1.405 31.133 29.762 -0.058 0.000 1.944 56 H HN 0.739 nan 8.280 nan 0.000 0.629 57 G N -0.003 108.873 108.800 0.127 0.000 2.160 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 57 G C 0.738 175.611 174.900 -0.044 0.000 1.008 57 G CA 0.551 45.672 45.100 0.034 0.000 0.724 57 G HN 0.531 nan 8.290 nan 0.000 0.514 58 L N -1.092 120.095 121.223 -0.060 0.000 2.109 58 L HA 0.239 4.579 4.340 0.000 0.000 0.207 58 L C 1.665 178.467 176.870 -0.114 0.000 1.086 58 L CA 1.798 56.582 54.840 -0.092 0.000 0.760 58 L CB 0.038 42.053 42.059 -0.074 0.000 0.910 58 L HN 0.458 nan 8.230 nan 0.000 0.437 59 T N -2.072 112.428 114.554 -0.090 0.000 2.731 59 T HA 0.420 4.770 4.350 0.000 0.000 0.300 59 T C -0.859 173.831 174.700 -0.018 0.000 1.283 59 T CA -0.237 61.825 62.100 -0.064 0.000 1.005 59 T CB 1.705 70.615 68.868 0.070 0.000 1.420 59 T HN 0.149 nan 8.240 nan 0.000 0.503 60 T N -0.650 113.934 114.554 0.050 0.000 2.930 60 T HA 0.570 4.920 4.350 0.000 0.000 0.290 60 T C 0.892 175.685 174.700 0.155 0.000 1.052 60 T CA -0.533 61.609 62.100 0.071 0.000 1.017 60 T CB 1.641 70.541 68.868 0.053 0.000 1.137 60 T HN 0.595 nan 8.240 nan 0.000 0.511 61 E N 0.222 120.502 120.200 0.133 0.000 2.097 61 E HA -0.160 4.190 4.350 0.000 0.000 0.196 61 E C 1.918 178.626 176.600 0.180 0.000 1.000 61 E CA 1.616 58.121 56.400 0.174 0.000 0.804 61 E CB -0.039 29.730 29.700 0.116 0.000 0.740 61 E HN 0.846 nan 8.360 nan 0.000 0.454 62 E N -0.155 120.126 120.200 0.135 0.000 2.150 62 E HA -0.171 4.180 4.350 0.000 0.000 0.193 62 E C 1.385 178.082 176.600 0.162 0.000 0.985 62 E CA 1.072 57.546 56.400 0.122 0.000 0.814 62 E CB 0.179 29.930 29.700 0.084 0.000 0.752 62 E HN 0.315 nan 8.360 nan 0.000 0.466 63 E N -0.527 119.799 120.200 0.210 0.000 2.400 63 E HA -0.052 4.299 4.350 0.000 0.000 0.195 63 E C 0.107 176.982 176.600 0.458 0.000 1.012 63 E CA -0.209 56.359 56.400 0.280 0.000 0.875 63 E CB 0.123 29.965 29.700 0.237 0.000 0.859 63 E HN 0.101 nan 8.360 nan 0.000 0.498 64 F N 3.626 123.726 119.950 0.250 0.000 2.661 64 F HA 0.082 4.609 4.527 0.000 0.000 0.356 64 F C 0.246 176.133 175.800 0.145 0.000 1.244 64 F CA -1.290 56.833 58.000 0.206 0.000 1.290 64 F CB -0.395 38.673 39.000 0.113 0.000 1.677 64 F HN -0.289 nan 8.300 nan 0.000 0.649 65 V N 0.621 120.570 119.914 0.058 0.000 3.295 65 V HA 0.406 4.526 4.120 0.000 0.000 0.308 65 V C 0.459 176.480 176.094 -0.122 0.000 1.068 65 V CA -1.227 61.058 62.300 -0.025 0.000 1.062 65 V CB 0.700 32.545 31.823 0.036 0.000 1.162 65 V HN 0.410 nan 8.190 nan 0.000 0.456 66 E N 0.649 120.797 120.200 -0.087 0.000 2.481 66 E HA 0.452 4.802 4.350 0.000 0.000 0.263 66 E C 0.334 176.888 176.600 -0.077 0.000 0.992 66 E CA 1.124 57.476 56.400 -0.080 0.000 0.938 66 E CB 0.509 30.184 29.700 -0.042 0.000 0.933 66 E HN 1.186 nan 8.360 nan 0.000 0.453 67 G N 1.573 110.328 108.800 -0.076 0.000 2.315 67 G HA2 0.259 4.219 3.960 0.000 0.000 0.294 67 G HA3 0.259 4.219 3.960 0.000 0.000 0.294 67 G C -1.455 173.294 174.900 -0.252 0.000 1.300 67 G CA -1.044 43.922 45.100 -0.222 0.000 0.843 67 G HN 0.390 nan 8.290 nan 0.000 0.527 68 I N 0.579 120.919 120.570 -0.383 0.000 2.377 68 I HA 0.509 4.680 4.170 0.000 0.000 0.293 68 I C -0.936 174.956 176.117 -0.376 0.000 0.987 68 I CA -0.696 60.452 61.300 -0.254 0.000 1.185 68 I CB 1.514 39.442 38.000 -0.120 0.000 1.341 68 I HN 0.411 nan 8.210 nan 0.000 0.455 69 Y N 4.847 124.926 120.300 -0.368 0.000 2.509 69 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 69 Y C -0.058 175.672 175.900 -0.282 0.000 1.038 69 Y CA -0.800 57.082 58.100 -0.362 0.000 1.089 69 Y CB 1.903 39.913 38.460 -0.751 0.000 1.241 69 Y HN 0.372 nan 8.280 nan 0.000 0.468 70 K N 1.952 122.303 120.400 -0.081 0.000 2.345 70 K HA 0.707 5.027 4.320 0.000 0.000 0.255 70 K C -2.072 174.547 176.600 0.032 0.000 0.934 70 K CA -0.605 55.544 56.287 -0.229 0.000 0.801 70 K CB 1.489 33.389 32.500 -1.001 0.000 1.137 70 K HN 0.537 nan 8.250 nan 0.000 0.424 71 V N 3.960 123.931 119.914 0.096 0.000 2.370 71 V HA 0.281 4.401 4.120 0.000 0.000 0.283 71 V C -0.440 175.679 176.094 0.042 0.000 1.023 71 V CA -0.643 61.724 62.300 0.111 0.000 0.857 71 V CB 1.248 33.157 31.823 0.143 0.000 0.985 71 V HN 0.842 nan 8.190 nan 0.000 0.443 72 E N 5.375 125.609 120.200 0.056 0.000 2.176 72 E HA 0.593 4.943 4.350 0.000 0.000 0.267 72 E C -1.412 175.187 176.600 -0.002 0.000 0.893 72 E CA -0.661 55.728 56.400 -0.019 0.000 0.761 72 E CB 1.524 31.194 29.700 -0.049 0.000 1.133 72 E HN 0.656 nan 8.360 nan 0.000 0.409 73 I N 3.691 124.235 120.570 -0.042 0.000 2.378 73 I HA 0.181 4.351 4.170 0.000 0.000 0.291 73 I C -0.593 175.524 176.117 -0.001 0.000 0.992 73 I CA -0.864 60.410 61.300 -0.045 0.000 1.154 73 I CB 1.587 39.519 38.000 -0.114 0.000 1.315 73 I HN 0.415 nan 8.210 nan 0.000 0.448 74 D N 4.961 125.378 120.400 0.028 0.000 2.551 74 D HA 0.047 4.687 4.640 0.000 0.000 0.223 74 D C 1.517 177.851 176.300 0.057 0.000 1.144 74 D CA 0.077 54.123 54.000 0.076 0.000 1.025 74 D CB 0.635 41.492 40.800 0.095 0.000 1.085 74 D HN 0.631 nan 8.370 nan 0.000 0.506 75 T N -1.831 112.763 114.554 0.068 0.000 2.985 75 T HA -0.117 4.234 4.350 0.000 0.000 0.266 75 T C 1.693 176.507 174.700 0.191 0.000 1.076 75 T CA 0.454 62.593 62.100 0.064 0.000 1.135 75 T CB 0.340 69.285 68.868 0.129 0.000 0.890 75 T HN 0.181 nan 8.240 nan 0.000 0.480 76 K N 1.208 121.728 120.400 0.201 0.000 2.025 76 K HA -0.044 4.276 4.320 0.000 0.000 0.207 76 K C 2.506 179.209 176.600 0.172 0.000 1.049 76 K CA 1.348 57.766 56.287 0.219 0.000 0.933 76 K CB -0.306 32.272 32.500 0.131 0.000 0.714 76 K HN 0.303 nan 8.250 nan 0.000 0.438 77 S N 0.148 115.917 115.700 0.115 0.000 2.400 77 S HA -0.181 4.289 4.470 0.000 0.000 0.232 77 S C 1.554 176.186 174.600 0.053 0.000 1.025 77 S CA 1.278 59.525 58.200 0.078 0.000 0.993 77 S CB -0.441 62.797 63.200 0.063 0.000 0.808 77 S HN 0.438 nan 8.310 nan 0.000 0.478 78 Y N 0.728 120.965 120.300 -0.105 0.000 2.145 78 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 78 Y C 1.851 177.612 175.900 -0.232 0.000 1.145 78 Y CA 1.372 59.323 58.100 -0.248 0.000 1.148 78 Y CB -0.506 37.685 38.460 -0.447 0.000 0.981 78 Y HN 0.279 nan 8.280 nan 0.000 0.507 79 W N 0.891 122.222 121.300 0.052 0.000 2.381 79 W HA -0.114 4.546 4.660 0.000 0.000 0.301 79 W C 2.349 178.827 176.519 -0.069 0.000 1.205 79 W CA 1.135 58.463 57.345 -0.028 0.000 1.285 79 W CB -0.155 29.351 29.460 0.077 0.000 1.133 79 W HN -0.119 nan 8.180 nan 0.000 0.521 80 K N 0.188 120.693 120.400 0.176 0.000 2.147 80 K HA -0.101 4.219 4.320 0.000 0.000 0.205 80 K C 2.194 178.806 176.600 0.019 0.000 1.049 80 K CA 1.232 57.575 56.287 0.092 0.000 0.936 80 K CB -0.512 32.032 32.500 0.073 0.000 0.722 80 K HN 0.122 nan 8.250 nan 0.000 0.446 81 A N 1.235 124.025 122.820 -0.049 0.000 2.019 81 A HA -0.102 4.219 4.320 0.000 0.000 0.219 81 A C 1.842 179.364 177.584 -0.104 0.000 1.164 81 A CA 1.172 53.151 52.037 -0.096 0.000 0.644 81 A CB -0.359 18.545 19.000 -0.161 0.000 0.805 81 A HN 0.191 nan 8.150 nan 0.000 0.449 82 L N -1.359 119.801 121.223 -0.106 0.000 2.607 82 L HA 0.242 4.582 4.340 0.000 0.000 0.228 82 L C 1.450 178.341 176.870 0.035 0.000 1.123 82 L CA 0.382 55.192 54.840 -0.050 0.000 0.890 82 L CB -0.136 41.891 42.059 -0.055 0.000 1.103 82 L HN 0.537 nan 8.230 nan 0.000 0.468 83 G N 1.519 110.345 108.800 0.044 0.000 2.198 83 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 83 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 83 G C -0.035 174.911 174.900 0.077 0.000 1.042 83 G CA 0.054 45.186 45.100 0.053 0.000 0.791 83 G HN 0.331 nan 8.290 nan 0.000 0.502 84 I N 0.434 121.078 120.570 0.125 0.000 2.433 84 I HA 0.440 4.611 4.170 0.000 0.000 0.292 84 I C 0.535 176.707 176.117 0.092 0.000 1.001 84 I CA -0.749 60.617 61.300 0.110 0.000 1.119 84 I CB 2.100 40.189 38.000 0.150 0.000 1.289 84 I HN 0.091 nan 8.210 nan 0.000 0.438 85 S N 7.399 123.126 115.700 0.044 0.000 2.448 85 S HA 0.429 4.899 4.470 0.000 0.000 0.279 85 S C -2.194 172.365 174.600 -0.069 0.000 1.195 85 S CA -1.075 57.141 58.200 0.028 0.000 1.051 85 S CB 0.289 63.522 63.200 0.054 0.000 0.948 85 S HN 0.376 nan 8.310 nan 0.000 0.493 86 P HA 0.349 nan 4.420 nan 0.000 0.287 86 P C 0.172 177.263 177.300 -0.348 0.000 1.292 86 P CA -0.741 62.184 63.100 -0.292 0.000 0.879 86 P CB 0.920 32.614 31.700 -0.010 0.000 1.214 87 F N 0.505 120.022 119.950 -0.722 0.000 2.220 87 F HA 0.128 4.656 4.527 0.000 0.000 0.290 87 F C 0.846 176.401 175.800 -0.408 0.000 1.080 87 F CA 0.833 58.411 58.000 -0.704 0.000 1.318 87 F CB -0.551 37.834 39.000 -1.026 0.000 1.063 87 F HN 0.281 nan 8.300 nan 0.000 0.498 88 H N 0.590 119.604 119.070 -0.094 0.000 2.562 88 H HA 0.161 4.717 4.556 0.000 0.000 0.352 88 H C 1.200 176.441 175.328 -0.143 0.000 1.125 88 H CA -0.095 55.884 56.048 -0.114 0.000 1.379 88 H CB 0.721 30.582 29.762 0.166 0.000 1.464 88 H HN 0.051 nan 8.280 nan 0.000 0.563 89 E N 1.457 121.576 120.200 -0.134 0.000 2.107 89 E HA -0.067 4.283 4.350 0.000 0.000 0.191 89 E C 0.292 176.832 176.600 -0.099 0.000 0.982 89 E CA 1.126 57.414 56.400 -0.187 0.000 0.809 89 E CB 0.152 29.630 29.700 -0.369 0.000 0.756 89 E HN 0.780 nan 8.360 nan 0.000 0.459 90 H N -3.561 115.553 119.070 0.073 0.000 2.904 90 H HA 0.624 5.180 4.556 0.000 0.000 0.290 90 H C -1.340 173.945 175.328 -0.072 0.000 1.437 90 H CA -0.770 55.284 56.048 0.010 0.000 1.147 90 H CB 0.767 30.524 29.762 -0.008 0.000 1.824 90 H HN -0.049 nan 8.280 nan 0.000 0.505 91 A N 1.067 123.875 122.820 -0.019 0.000 2.324 91 A HA 0.603 4.923 4.320 0.000 0.000 0.330 91 A C -0.840 176.695 177.584 -0.083 0.000 1.165 91 A CA -0.631 51.190 52.037 -0.361 0.000 0.813 91 A CB 1.231 19.630 19.000 -1.001 0.000 1.197 91 A HN 0.629 nan 8.150 nan 0.000 0.484 92 E N 0.157 120.368 120.200 0.019 0.000 2.293 92 E HA 0.595 4.945 4.350 0.000 0.000 0.270 92 E C -1.411 175.239 176.600 0.083 0.000 0.879 92 E CA -0.671 55.752 56.400 0.039 0.000 0.756 92 E CB 2.453 32.179 29.700 0.043 0.000 1.208 92 E HN 0.293 nan 8.360 nan 0.000 0.428 93 V N 2.382 122.345 119.914 0.081 0.000 2.483 93 V HA 0.446 4.566 4.120 0.000 0.000 0.297 93 V C -0.923 175.301 176.094 0.217 0.000 1.027 93 V CA -0.809 61.584 62.300 0.156 0.000 0.855 93 V CB 1.670 33.581 31.823 0.146 0.000 0.995 93 V HN 0.477 nan 8.190 nan 0.000 0.424 94 V N 6.524 126.577 119.914 0.232 0.000 2.487 94 V HA 0.737 4.857 4.120 0.000 0.000 0.298 94 V C -0.563 175.738 176.094 0.346 0.000 1.028 94 V CA -0.538 61.892 62.300 0.217 0.000 0.860 94 V CB 1.336 33.252 31.823 0.154 0.000 0.991 94 V HN 0.828 nan 8.190 nan 0.000 0.427 95 F N 1.079 121.108 119.950 0.132 0.000 2.686 95 F HA 0.786 5.313 4.527 0.000 0.000 0.311 95 F C -0.464 175.411 175.800 0.124 0.000 1.128 95 F CA -0.885 57.181 58.000 0.110 0.000 0.946 95 F CB 1.472 40.516 39.000 0.075 0.000 1.336 95 F HN 0.238 nan 8.300 nan 0.000 0.457 96 T N 2.021 116.692 114.554 0.195 0.000 2.799 96 T HA 0.707 5.057 4.350 0.000 0.000 0.286 96 T C -0.201 174.598 174.700 0.165 0.000 0.973 96 T CA -0.186 61.966 62.100 0.087 0.000 1.035 96 T CB 1.132 70.053 68.868 0.088 0.000 0.932 96 T HN 0.901 nan 8.240 nan 0.000 0.469 97 A N 4.008 126.838 122.820 0.017 0.000 2.290 97 A HA 0.660 4.981 4.320 0.000 0.000 0.310 97 A C 0.099 177.706 177.584 0.037 0.000 1.202 97 A CA -0.802 51.221 52.037 -0.024 0.000 0.837 97 A CB 0.393 19.103 19.000 -0.484 0.000 1.139 97 A HN 0.845 nan 8.150 nan 0.000 0.509 98 N N 1.609 120.398 118.700 0.148 0.000 2.235 98 N HA 0.139 4.879 4.740 0.000 0.000 0.293 98 N C -1.072 174.498 175.510 0.101 0.000 1.083 98 N CA -0.517 52.587 53.050 0.089 0.000 0.801 98 N CB 1.900 40.438 38.487 0.085 0.000 1.559 98 N HN 0.418 nan 8.380 nan 0.000 0.472 99 D N 1.301 121.736 120.400 0.059 0.000 2.234 99 D HA -0.037 4.603 4.640 0.000 0.000 0.205 99 D C 1.486 177.815 176.300 0.048 0.000 0.962 99 D CA 0.952 54.986 54.000 0.057 0.000 0.855 99 D CB 0.272 41.094 40.800 0.037 0.000 0.951 99 D HN 0.585 nan 8.370 nan 0.000 0.500 100 S N 0.749 116.475 115.700 0.042 0.000 2.398 100 S HA -0.108 4.362 4.470 0.000 0.000 0.220 100 S C 1.632 176.249 174.600 0.028 0.000 1.038 100 S CA 1.174 59.393 58.200 0.032 0.000 1.080 100 S CB -1.133 62.086 63.200 0.031 0.000 1.039 100 S HN 0.347 nan 8.310 nan 0.000 0.419 101 G N 3.304 112.124 108.800 0.034 0.000 2.504 101 G HA2 0.283 4.243 3.960 0.000 0.000 0.291 101 G HA3 0.283 4.243 3.960 0.000 0.000 0.291 101 G C -2.475 172.419 174.900 -0.010 0.000 1.345 101 G CA -0.791 44.319 45.100 0.016 0.000 1.090 101 G HN 0.259 nan 8.290 nan 0.000 0.591 102 P HA 0.067 nan 4.420 nan 0.000 0.271 102 P C 0.430 177.641 177.300 -0.148 0.000 1.228 102 P CA 0.319 63.353 63.100 -0.108 0.000 0.797 102 P CB 0.309 31.911 31.700 -0.163 0.000 0.914 103 R N -0.742 119.672 120.500 -0.143 0.000 2.531 103 R HA 0.300 4.640 4.340 0.000 0.000 0.316 103 R C 0.330 176.584 176.300 -0.077 0.000 0.955 103 R CA -0.279 55.785 56.100 -0.059 0.000 1.120 103 R CB 0.346 30.663 30.300 0.028 0.000 1.361 103 R HN 0.205 nan 8.270 nan 0.000 0.534 104 R N 0.970 121.342 120.500 -0.212 0.000 2.437 104 R HA 0.310 4.650 4.340 0.000 0.000 0.310 104 R C -1.701 174.448 176.300 -0.251 0.000 0.955 104 R CA -0.407 55.618 56.100 -0.124 0.000 0.851 104 R CB 0.695 30.949 30.300 -0.077 0.000 1.161 104 R HN -0.040 nan 8.270 nan 0.000 0.446 105 Y N 2.210 122.509 120.300 -0.002 0.000 2.328 105 Y HA 0.380 4.931 4.550 0.000 0.000 0.337 105 Y C -0.166 175.680 175.900 -0.090 0.000 0.966 105 Y CA -0.616 57.454 58.100 -0.049 0.000 1.136 105 Y CB 2.557 40.996 38.460 -0.035 0.000 1.170 105 Y HN 0.491 nan 8.280 nan 0.000 0.470 106 T N 5.375 119.947 114.554 0.030 0.000 2.772 106 T HA 0.449 4.799 4.350 0.000 0.000 0.288 106 T C -0.446 174.234 174.700 -0.033 0.000 0.994 106 T CA -0.527 61.568 62.100 -0.008 0.000 0.951 106 T CB 0.368 69.223 68.868 -0.022 0.000 0.933 106 T HN 0.233 nan 8.240 nan 0.000 0.447 107 I N 3.467 124.008 120.570 -0.048 0.000 2.312 107 I HA 0.555 4.725 4.170 0.000 0.000 0.290 107 I C 0.505 176.598 176.117 -0.039 0.000 1.008 107 I CA -1.136 60.124 61.300 -0.067 0.000 1.226 107 I CB 0.352 38.301 38.000 -0.085 0.000 1.371 107 I HN 0.661 nan 8.210 nan 0.000 0.468 108 A N 5.579 128.383 122.820 -0.027 0.000 2.325 108 A HA 0.938 5.259 4.320 0.000 0.000 0.333 108 A C -0.370 177.212 177.584 -0.004 0.000 1.155 108 A CA -0.519 51.508 52.037 -0.018 0.000 0.814 108 A CB 1.393 20.387 19.000 -0.009 0.000 1.206 108 A HN 0.802 nan 8.150 nan 0.000 0.482 109 A N 1.931 124.743 122.820 -0.014 0.000 2.374 109 A HA 0.671 4.991 4.320 0.000 0.000 0.305 109 A C -1.040 176.553 177.584 0.015 0.000 1.053 109 A CA -0.389 51.651 52.037 0.005 0.000 0.726 109 A CB 0.796 19.762 19.000 -0.057 0.000 1.229 109 A HN 0.784 nan 8.150 nan 0.000 0.431 110 L N 3.349 124.617 121.223 0.075 0.000 2.305 110 L HA 0.493 4.833 4.340 0.000 0.000 0.284 110 L C -0.819 176.150 176.870 0.164 0.000 1.013 110 L CA -0.375 54.519 54.840 0.090 0.000 0.819 110 L CB 1.247 43.361 42.059 0.092 0.000 1.227 110 L HN 0.562 nan 8.230 nan 0.000 0.417 111 L N 2.719 124.050 121.223 0.181 0.000 2.295 111 L HA 0.574 4.915 4.340 0.000 0.000 0.285 111 L C -0.064 177.133 176.870 0.545 0.000 1.035 111 L CA -0.147 54.904 54.840 0.351 0.000 0.806 111 L CB 1.835 44.053 42.059 0.266 0.000 1.214 111 L HN 0.618 nan 8.230 nan 0.000 0.426 112 S N 2.392 118.379 115.700 0.478 0.000 2.634 112 S HA 0.451 4.921 4.470 0.000 0.000 0.296 112 S C -1.985 172.579 174.600 -0.060 0.000 1.104 112 S CA -1.019 57.328 58.200 0.244 0.000 0.920 112 S CB 2.383 65.668 63.200 0.143 0.000 1.111 112 S HN 0.363 nan 8.310 nan 0.000 0.493 113 P HA -0.066 nan 4.420 nan 0.000 0.216 113 P C 0.031 177.152 177.300 -0.299 0.000 1.150 113 P CA 1.453 64.083 63.100 -0.783 0.000 0.843 113 P CB 0.058 31.419 31.700 -0.566 0.000 0.787 114 Y N -2.195 118.066 120.300 -0.065 0.000 2.660 114 Y HA 0.456 5.006 4.550 0.000 0.000 0.254 114 Y C 0.601 176.556 175.900 0.091 0.000 1.176 114 Y CA -0.125 57.964 58.100 -0.019 0.000 1.195 114 Y CB 0.669 39.031 38.460 -0.164 0.000 1.190 114 Y HN -0.179 nan 8.280 nan 0.000 0.535 115 S N 0.141 116.031 115.700 0.317 0.000 2.537 115 S HA 0.644 5.114 4.470 0.000 0.000 0.271 115 S C -1.751 173.010 174.600 0.268 0.000 1.148 115 S CA -0.512 57.829 58.200 0.235 0.000 0.868 115 S CB 0.805 64.072 63.200 0.112 0.000 1.115 115 S HN 0.197 nan 8.310 nan 0.000 0.461 116 Y N -0.060 120.282 120.300 0.069 0.000 2.588 116 Y HA 0.863 5.414 4.550 0.000 0.000 0.343 116 Y C -0.809 175.105 175.900 0.024 0.000 1.065 116 Y CA -0.961 57.161 58.100 0.037 0.000 1.038 116 Y CB 1.116 39.564 38.460 -0.021 0.000 1.297 116 Y HN 0.434 nan 8.280 nan 0.000 0.467 117 S N 1.100 116.935 115.700 0.225 0.000 2.513 117 S HA 0.717 5.187 4.470 0.000 0.000 0.299 117 S C -0.976 173.740 174.600 0.193 0.000 1.087 117 S CA -0.762 57.514 58.200 0.127 0.000 1.012 117 S CB 1.856 65.102 63.200 0.075 0.000 1.044 117 S HN 0.846 nan 8.310 nan 0.000 0.485 118 T N 1.876 116.521 114.554 0.152 0.000 2.900 118 T HA 0.733 5.083 4.350 0.000 0.000 0.295 118 T C -1.177 173.561 174.700 0.064 0.000 1.044 118 T CA -0.610 61.563 62.100 0.121 0.000 0.995 118 T CB 1.162 70.124 68.868 0.156 0.000 1.072 118 T HN 0.611 nan 8.240 nan 0.000 0.473 119 M N 3.955 123.575 119.600 0.034 0.000 2.501 119 M HA 0.861 5.341 4.480 0.000 0.000 0.293 119 M C -1.744 174.549 176.300 -0.011 0.000 1.192 119 M CA -0.423 54.886 55.300 0.014 0.000 0.886 119 M CB 1.954 34.562 32.600 0.013 0.000 1.710 119 M HN 0.658 nan 8.290 nan 0.000 0.457 120 A N 3.543 126.352 122.820 -0.019 0.000 2.331 120 A HA 0.798 5.118 4.320 0.000 0.000 0.320 120 A C -1.469 176.098 177.584 -0.028 0.000 1.138 120 A CA -0.721 51.291 52.037 -0.042 0.000 0.790 120 A CB 1.263 20.218 19.000 -0.075 0.000 1.206 120 A HN 0.758 nan 8.150 nan 0.000 0.470 121 V N 3.116 123.010 119.914 -0.034 0.000 2.370 121 V HA 0.396 4.516 4.120 0.000 0.000 0.283 121 V C -0.346 175.701 176.094 -0.078 0.000 1.023 121 V CA -0.449 61.825 62.300 -0.044 0.000 0.857 121 V CB 1.298 33.098 31.823 -0.039 0.000 0.985 121 V HN 0.604 nan 8.190 nan 0.000 0.443 122 V N 4.931 124.782 119.914 -0.105 0.000 2.334 122 V HA 0.576 4.696 4.120 0.000 0.000 0.281 122 V C 0.354 176.340 176.094 -0.181 0.000 1.016 122 V CA -0.309 61.858 62.300 -0.221 0.000 0.832 122 V CB 1.498 33.188 31.823 -0.222 0.000 0.999 122 V HN 1.020 nan 8.190 nan 0.000 0.439 123 T N 1.565 116.006 114.554 -0.187 0.000 2.930 123 T HA 0.720 5.071 4.350 0.000 0.000 0.290 123 T C -0.275 174.353 174.700 -0.120 0.000 1.052 123 T CA -0.663 61.365 62.100 -0.121 0.000 1.017 123 T CB 1.673 70.490 68.868 -0.084 0.000 1.137 123 T HN 0.757 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.653 118.700 -0.079 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 124 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667