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 1x7s_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSFW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.991 174.990 0.001 0.000 1.270 10 C CA 0.000 59.025 59.018 0.012 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.257 nan 4.420 nan 0.000 0.245 11 P C -0.079 177.161 177.300 -0.101 0.000 1.206 11 P CA 0.482 63.594 63.100 0.020 0.000 0.781 11 P CB 0.666 32.432 31.700 0.109 0.000 0.994 12 L N 0.124 121.200 121.223 -0.244 0.000 2.476 12 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 12 L C -1.131 175.626 176.870 -0.188 0.000 0.965 12 L CA -0.709 53.946 54.840 -0.308 0.000 0.845 12 L CB 2.144 43.818 42.059 -0.641 0.000 1.259 12 L HN -0.214 nan 8.230 nan 0.000 0.403 13 M N 5.162 124.675 119.600 -0.145 0.000 2.518 13 M HA 0.653 5.133 4.480 -0.000 0.000 0.300 13 M C -1.949 174.243 176.300 -0.180 0.000 1.175 13 M CA -0.602 54.582 55.300 -0.193 0.000 0.890 13 M CB 2.320 34.793 32.600 -0.212 0.000 1.710 13 M HN 0.376 nan 8.290 nan 0.000 0.453 14 V N 3.864 123.650 119.914 -0.213 0.000 2.604 14 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 14 V C -0.688 175.293 176.094 -0.189 0.000 1.043 14 V CA -0.785 61.415 62.300 -0.167 0.000 0.888 14 V CB 2.130 33.870 31.823 -0.138 0.000 0.995 14 V HN 0.849 nan 8.190 nan 0.000 0.429 15 K N 3.233 123.545 120.400 -0.147 0.000 2.443 15 K HA 0.810 5.130 4.320 -0.000 0.000 0.252 15 K C -1.980 174.545 176.600 -0.126 0.000 0.933 15 K CA -0.482 55.723 56.287 -0.137 0.000 0.792 15 K CB 2.277 34.712 32.500 -0.108 0.000 1.185 15 K HN 0.469 nan 8.250 nan 0.000 0.425 16 V N 5.470 125.297 119.914 -0.146 0.000 2.531 16 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 16 V C -0.525 175.468 176.094 -0.168 0.000 1.034 16 V CA -0.877 61.316 62.300 -0.179 0.000 0.865 16 V CB 1.526 33.187 31.823 -0.270 0.000 0.995 16 V HN 0.724 nan 8.190 nan 0.000 0.424 17 L N 2.992 124.141 121.223 -0.123 0.000 2.330 17 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 17 L C -0.689 176.147 176.870 -0.057 0.000 1.013 17 L CA -0.607 54.189 54.840 -0.073 0.000 0.816 17 L CB 2.156 44.206 42.059 -0.014 0.000 1.287 17 L HN 0.610 nan 8.230 nan 0.000 0.435 18 D N 1.089 121.496 120.400 0.011 0.000 2.392 18 D HA 0.355 4.995 4.640 -0.000 0.000 0.228 18 D C 0.424 176.849 176.300 0.208 0.000 1.074 18 D CA -0.394 53.690 54.000 0.140 0.000 0.838 18 D CB 2.093 43.013 40.800 0.199 0.000 1.067 18 D HN 0.563 nan 8.370 nan 0.000 0.511 19 A N 3.207 126.193 122.820 0.276 0.000 2.119 19 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 19 A C 1.876 179.596 177.584 0.227 0.000 1.152 19 A CA 0.582 52.751 52.037 0.220 0.000 0.708 19 A CB 0.072 19.200 19.000 0.213 0.000 0.805 19 A HN 0.484 nan 8.150 nan 0.000 0.460 20 V N -0.501 119.611 119.914 0.329 0.000 2.599 20 V HA -0.067 4.052 4.120 -0.000 0.000 0.245 20 V C 2.278 178.491 176.094 0.198 0.000 1.046 20 V CA 1.661 64.119 62.300 0.262 0.000 1.065 20 V CB -0.506 31.532 31.823 0.357 0.000 0.703 20 V HN 0.546 nan 8.190 nan 0.000 0.464 21 R N -0.070 120.555 120.500 0.208 0.000 2.335 21 R HA 0.327 4.667 4.340 -0.000 0.000 0.210 21 R C 1.291 177.656 176.300 0.108 0.000 0.892 21 R CA 0.598 56.782 56.100 0.141 0.000 1.048 21 R CB 0.529 30.911 30.300 0.136 0.000 1.067 21 R HN 0.462 nan 8.270 nan 0.000 0.524 22 G N 2.387 111.256 108.800 0.114 0.000 2.351 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.297 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.297 22 G C -0.203 174.736 174.900 0.066 0.000 1.054 22 G CA 0.556 45.706 45.100 0.082 0.000 1.123 22 G HN 0.418 nan 8.290 nan 0.000 0.512 23 S N -0.884 114.859 115.700 0.071 0.000 2.607 23 S HA 0.881 5.351 4.470 -0.000 0.000 0.273 23 S C -2.812 171.806 174.600 0.030 0.000 1.148 23 S CA -1.345 56.886 58.200 0.052 0.000 0.833 23 S CB 3.158 66.395 63.200 0.062 0.000 1.130 23 S HN 0.311 nan 8.310 nan 0.000 0.470 24 P HA 0.264 nan 4.420 nan 0.000 0.267 24 P C -0.821 176.456 177.300 -0.037 0.000 1.200 24 P CA 0.025 63.111 63.100 -0.024 0.000 0.772 24 P CB 0.286 31.976 31.700 -0.017 0.000 0.855 25 A N 4.751 127.485 122.820 -0.143 0.000 2.279 25 A HA 0.471 4.791 4.320 -0.000 0.000 0.306 25 A C 0.371 177.852 177.584 -0.171 0.000 1.300 25 A CA -0.689 51.188 52.037 -0.266 0.000 0.925 25 A CB -0.534 17.982 19.000 -0.807 0.000 1.152 25 A HN 0.458 nan 8.150 nan 0.000 0.544 26 I N 1.479 122.043 120.570 -0.011 0.000 2.428 26 I HA 0.196 4.366 4.170 -0.000 0.000 0.296 26 I C 0.823 176.952 176.117 0.021 0.000 0.985 26 I CA -0.424 60.874 61.300 -0.004 0.000 1.260 26 I CB 1.229 39.243 38.000 0.023 0.000 1.389 26 I HN 0.723 nan 8.210 nan 0.000 0.484 27 N N 1.732 120.425 118.700 -0.012 0.000 2.747 27 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 27 N C -0.431 175.076 175.510 -0.005 0.000 1.107 27 N CA 0.436 53.483 53.050 -0.005 0.000 0.707 27 N CB -1.533 36.965 38.487 0.018 0.000 1.054 27 N HN 0.401 nan 8.380 nan 0.000 0.555 28 V N -0.090 119.788 119.914 -0.059 0.000 2.461 28 V HA 0.681 4.801 4.120 -0.000 0.000 0.275 28 V C 0.916 176.957 176.094 -0.088 0.000 1.047 28 V CA -0.220 62.028 62.300 -0.087 0.000 0.955 28 V CB 1.224 32.902 31.823 -0.240 0.000 0.988 28 V HN 0.658 nan 8.190 nan 0.000 0.471 29 A N 5.413 128.204 122.820 -0.048 0.000 2.401 29 A HA 0.631 4.951 4.320 -0.000 0.000 0.259 29 A C -0.368 177.155 177.584 -0.102 0.000 1.103 29 A CA -0.198 51.790 52.037 -0.080 0.000 0.789 29 A CB 0.502 19.505 19.000 0.004 0.000 1.035 29 A HN 0.712 nan 8.150 nan 0.000 0.491 30 V N 4.532 124.315 119.914 -0.218 0.000 2.577 30 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 30 V C -0.617 175.266 176.094 -0.352 0.000 1.042 30 V CA -0.571 61.619 62.300 -0.183 0.000 0.872 30 V CB 1.561 33.287 31.823 -0.160 0.000 0.998 30 V HN 0.965 nan 8.190 nan 0.000 0.423 31 H N 2.995 121.988 119.070 -0.129 0.000 2.529 31 H HA 0.646 5.201 4.556 -0.000 0.000 0.348 31 H C -1.087 174.039 175.328 -0.336 0.000 1.079 31 H CA -0.540 55.348 56.048 -0.266 0.000 1.198 31 H CB 2.599 32.186 29.762 -0.291 0.000 1.521 31 H HN 0.405 nan 8.280 nan 0.000 0.514 32 V N 4.438 124.175 119.914 -0.296 0.000 2.513 32 V HA 0.336 4.455 4.120 -0.000 0.000 0.299 32 V C -0.510 175.393 176.094 -0.318 0.000 1.035 32 V CA -0.630 61.589 62.300 -0.135 0.000 0.889 32 V CB 1.049 32.942 31.823 0.117 0.000 0.988 32 V HN 0.478 nan 8.190 nan 0.000 0.440 33 F N 2.680 122.742 119.950 0.187 0.000 2.561 33 F HA 0.722 5.249 4.527 -0.000 0.000 0.321 33 F C 0.199 176.160 175.800 0.269 0.000 1.065 33 F CA -0.780 57.374 58.000 0.256 0.000 0.934 33 F CB 1.853 40.973 39.000 0.200 0.000 1.215 33 F HN 0.321 nan 8.300 nan 0.000 0.471 34 R N 0.987 121.710 120.500 0.371 0.000 2.562 34 R HA 0.468 4.807 4.340 -0.000 0.000 0.298 34 R C -0.970 175.307 176.300 -0.040 0.000 0.961 34 R CA -0.771 55.273 56.100 -0.092 0.000 0.881 34 R CB 1.722 31.777 30.300 -0.408 0.000 1.159 34 R HN 0.473 nan 8.270 nan 0.000 0.450 35 K N 2.085 122.276 120.400 -0.348 0.000 2.339 35 K HA 0.421 4.741 4.320 -0.000 0.000 0.286 35 K C -0.372 175.983 176.600 -0.408 0.000 1.050 35 K CA 0.195 56.079 56.287 -0.672 0.000 0.956 35 K CB 0.904 32.816 32.500 -0.979 0.000 0.990 35 K HN 0.698 nan 8.250 nan 0.000 0.475 36 A N 2.882 125.506 122.820 -0.327 0.000 2.240 36 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 36 A C 1.673 179.134 177.584 -0.206 0.000 1.121 36 A CA 0.362 52.278 52.037 -0.201 0.000 0.851 36 A CB 0.086 19.011 19.000 -0.125 0.000 1.167 36 A HN 1.068 nan 8.150 nan 0.000 0.503 37 A N -0.526 122.209 122.820 -0.142 0.000 1.940 37 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 37 A C 1.566 179.073 177.584 -0.128 0.000 1.176 37 A CA 2.236 54.199 52.037 -0.124 0.000 0.631 37 A CB -1.311 17.637 19.000 -0.086 0.000 0.814 37 A HN 1.158 nan 8.150 nan 0.000 0.446 38 D N -2.909 117.417 120.400 -0.124 0.000 2.363 38 D HA 0.308 4.948 4.640 -0.000 0.000 0.226 38 D C 0.851 177.057 176.300 -0.158 0.000 1.020 38 D CA 1.712 55.642 54.000 -0.116 0.000 0.892 38 D CB -1.061 39.685 40.800 -0.090 0.000 0.900 38 D HN 1.375 nan 8.370 nan 0.000 0.531 39 D N -1.306 118.956 120.400 -0.230 0.000 2.876 39 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 39 D C 0.691 176.741 176.300 -0.417 0.000 1.014 39 D CA 1.348 55.158 54.000 -0.317 0.000 1.012 39 D CB -2.699 nan 40.800 nan 0.000 1.080 39 D HN 0.942 nan 8.370 nan 0.000 0.438 40 T N -3.590 110.775 114.554 -0.315 0.000 2.899 40 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 40 T C 0.003 174.487 174.700 -0.360 0.000 1.004 40 T CA -0.323 61.611 62.100 -0.275 0.000 1.043 40 T CB 1.161 69.966 68.868 -0.104 0.000 1.013 40 T HN 0.584 nan 8.240 nan 0.000 0.518 41 W N 0.423 121.671 121.300 -0.087 0.000 2.335 41 W HA 0.524 5.184 4.660 -0.000 0.000 0.306 41 W C 0.719 177.273 176.519 0.059 0.000 1.216 41 W CA -0.373 56.933 57.345 -0.064 0.000 1.237 41 W CB 0.128 29.435 29.460 -0.255 0.000 1.243 41 W HN 1.025 nan 8.180 nan 0.000 0.493 42 E N 4.662 125.087 120.200 0.375 0.000 2.191 42 E HA 0.424 4.773 4.350 -0.000 0.000 0.278 42 E C -2.718 174.183 176.600 0.502 0.000 0.972 42 E CA -2.605 54.003 56.400 0.347 0.000 0.804 42 E CB 0.703 30.517 29.700 0.191 0.000 1.110 42 E HN 0.202 nan 8.360 nan 0.000 0.394 43 P HA 0.141 nan 4.420 nan 0.000 0.264 43 P C -0.338 177.078 177.300 0.194 0.000 1.183 43 P CA 0.255 63.482 63.100 0.211 0.000 0.763 43 P CB 0.332 32.118 31.700 0.143 0.000 0.807 44 F N 3.005 122.919 119.950 -0.059 0.000 2.577 44 F HA 0.592 5.119 4.527 -0.000 0.000 0.282 44 F C -0.083 175.706 175.800 -0.019 0.000 0.957 44 F CA 0.477 58.494 58.000 0.027 0.000 1.168 44 F CB 0.534 39.621 39.000 0.146 0.000 0.958 44 F HN 0.389 nan 8.300 nan 0.000 0.702 45 A N -0.103 122.684 122.820 -0.056 0.000 2.597 45 A HA 0.647 4.967 4.320 -0.000 0.000 0.292 45 A C -1.079 176.413 177.584 -0.154 0.000 1.057 45 A CA 0.090 52.035 52.037 -0.154 0.000 0.674 45 A CB 0.549 19.473 19.000 -0.127 0.000 1.278 45 A HN 0.597 nan 8.150 nan 0.000 0.416 46 S N -0.525 115.064 115.700 -0.185 0.000 2.611 46 S HA 0.992 5.462 4.470 -0.000 0.000 0.268 46 S C -0.165 174.293 174.600 -0.236 0.000 1.156 46 S CA 0.079 58.113 58.200 -0.277 0.000 0.817 46 S CB 1.064 64.022 63.200 -0.403 0.000 1.122 46 S HN 2.753 nan 8.310 nan 0.000 0.466 47 G N -0.014 108.620 108.800 -0.277 0.000 2.321 47 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 47 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 47 G C -2.128 172.662 174.900 -0.184 0.000 1.287 47 G CA -0.651 44.335 45.100 -0.190 0.000 0.846 47 G HN 0.772 nan 8.290 nan 0.000 0.508 48 K N 0.013 120.338 120.400 -0.124 0.000 2.318 48 K HA 0.836 5.156 4.320 -0.000 0.000 0.249 48 K C 0.444 176.990 176.600 -0.090 0.000 0.942 48 K CA -0.220 56.005 56.287 -0.103 0.000 0.808 48 K CB 1.489 33.947 32.500 -0.069 0.000 1.189 48 K HN 1.306 nan 8.250 nan 0.000 0.428 49 T N -0.843 113.652 114.554 -0.098 0.000 2.900 49 T HA 0.199 4.549 4.350 -0.000 0.000 0.307 49 T C 0.867 175.535 174.700 -0.054 0.000 1.065 49 T CA -0.343 61.703 62.100 -0.091 0.000 1.105 49 T CB 0.680 69.474 68.868 -0.123 0.000 0.979 49 T HN 0.677 nan 8.240 nan 0.000 0.544 50 S N 0.925 116.606 115.700 -0.031 0.000 2.641 50 S HA 0.457 4.926 4.470 -0.000 0.000 0.261 50 S C 1.803 176.398 174.600 -0.009 0.000 1.257 50 S CA -0.065 58.132 58.200 -0.006 0.000 0.983 50 S CB -0.232 62.987 63.200 0.031 0.000 0.990 50 S HN 1.081 nan 8.310 nan 0.000 0.572 51 E N 0.096 120.296 120.200 -0.000 0.000 2.267 51 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 51 E C 1.951 178.551 176.600 0.001 0.000 0.998 51 E CA 1.557 57.958 56.400 0.001 0.000 0.830 51 E CB -1.134 28.567 29.700 0.003 0.000 0.751 51 E HN 0.933 nan 8.360 nan 0.000 0.491 52 S N -2.084 113.619 115.700 0.006 0.000 2.605 52 S HA 0.428 4.897 4.470 -0.000 0.000 0.217 52 S C 1.882 176.475 174.600 -0.013 0.000 0.958 52 S CA 0.888 59.092 58.200 0.007 0.000 0.919 52 S CB 0.034 63.251 63.200 0.028 0.000 0.780 52 S HN 1.610 nan 8.310 nan 0.000 0.507 53 G N 0.606 109.386 108.800 -0.034 0.000 2.148 53 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.254 53 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.254 53 G C -0.301 174.541 174.900 -0.096 0.000 0.981 53 G CA 0.279 45.333 45.100 -0.077 0.000 0.670 53 G HN 0.629 nan 8.290 nan 0.000 0.528 54 E N -1.015 119.142 120.200 -0.071 0.000 2.221 54 E HA 0.711 5.061 4.350 -0.000 0.000 0.268 54 E C -0.875 175.624 176.600 -0.168 0.000 0.933 54 E CA -1.108 55.199 56.400 -0.155 0.000 0.809 54 E CB 2.231 31.848 29.700 -0.139 0.000 1.190 54 E HN 0.177 nan 8.360 nan 0.000 0.406 55 L N 2.574 123.615 121.223 -0.302 0.000 2.372 55 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 55 L C -1.582 175.094 176.870 -0.325 0.000 0.989 55 L CA -0.275 54.433 54.840 -0.220 0.000 0.841 55 L CB 0.583 42.540 42.059 -0.171 0.000 1.225 55 L HN 0.551 nan 8.230 nan 0.000 0.414 56 H N 2.701 121.727 119.070 -0.073 0.000 2.595 56 H HA 0.724 5.280 4.556 -0.000 0.000 0.346 56 H C 0.896 176.179 175.328 -0.075 0.000 1.181 56 H CA -0.086 55.920 56.048 -0.070 0.000 1.242 56 H CB 1.754 31.482 29.762 -0.057 0.000 1.652 56 H HN 0.756 nan 8.280 nan 0.000 0.548 57 G N 0.534 109.370 108.800 0.059 0.000 2.160 57 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 57 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 57 G C 0.863 175.731 174.900 -0.053 0.000 1.008 57 G CA 0.610 45.707 45.100 -0.004 0.000 0.724 57 G HN 0.556 nan 8.290 nan 0.000 0.514 58 L N -1.042 120.133 121.223 -0.080 0.000 2.131 58 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 58 L C 1.757 178.560 176.870 -0.112 0.000 1.092 58 L CA 2.005 56.784 54.840 -0.102 0.000 0.759 58 L CB -0.036 41.961 42.059 -0.104 0.000 0.903 58 L HN 0.505 nan 8.230 nan 0.000 0.435 59 T N -2.447 112.048 114.554 -0.099 0.000 2.671 59 T HA 0.424 4.774 4.350 -0.000 0.000 0.300 59 T C -0.819 173.863 174.700 -0.030 0.000 1.238 59 T CA -0.202 61.857 62.100 -0.068 0.000 1.020 59 T CB 1.598 70.500 68.868 0.057 0.000 1.503 59 T HN 0.124 nan 8.240 nan 0.000 0.497 60 T N -1.260 113.314 114.554 0.033 0.000 2.942 60 T HA 0.730 5.080 4.350 -0.000 0.000 0.289 60 T C 1.456 176.236 174.700 0.133 0.000 1.044 60 T CA 0.293 62.426 62.100 0.056 0.000 1.023 60 T CB 0.914 69.808 68.868 0.044 0.000 1.123 60 T HN 0.783 nan 8.240 nan 0.000 0.512 61 E N 0.271 120.542 120.200 0.119 0.000 2.097 61 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 61 E C 1.802 178.502 176.600 0.166 0.000 1.000 61 E CA 2.008 58.503 56.400 0.159 0.000 0.804 61 E CB -1.015 28.753 29.700 0.114 0.000 0.740 61 E HN 0.915 nan 8.360 nan 0.000 0.454 62 E N -0.022 120.251 120.200 0.122 0.000 2.110 62 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 62 E C 2.116 178.805 176.600 0.148 0.000 0.988 62 E CA 1.574 58.041 56.400 0.111 0.000 0.804 62 E CB 0.036 29.781 29.700 0.075 0.000 0.745 62 E HN 0.543 nan 8.360 nan 0.000 0.458 63 E N -0.536 119.780 120.200 0.193 0.000 2.318 63 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 63 E C 0.379 177.267 176.600 0.480 0.000 0.998 63 E CA 0.051 56.612 56.400 0.270 0.000 0.859 63 E CB -0.246 29.567 29.700 0.189 0.000 0.812 63 E HN 0.302 nan 8.360 nan 0.000 0.492 64 F N 2.691 122.788 119.950 0.244 0.000 2.626 64 F HA 0.280 4.807 4.527 -0.000 0.000 0.353 64 F C 0.273 176.139 175.800 0.110 0.000 1.230 64 F CA -1.807 56.300 58.000 0.179 0.000 1.298 64 F CB -0.477 38.549 39.000 0.045 0.000 1.670 64 F HN -0.100 nan 8.300 nan 0.000 0.633 65 V N 0.491 120.415 119.914 0.018 0.000 3.170 65 V HA 0.379 4.499 4.120 -0.000 0.000 0.309 65 V C 0.452 176.443 176.094 -0.172 0.000 1.071 65 V CA -1.150 61.115 62.300 -0.058 0.000 1.063 65 V CB 0.682 32.514 31.823 0.015 0.000 1.123 65 V HN 0.433 nan 8.190 nan 0.000 0.464 66 E N 0.993 121.119 120.200 -0.124 0.000 2.481 66 E HA 0.453 4.802 4.350 -0.000 0.000 0.263 66 E C 0.359 176.883 176.600 -0.127 0.000 0.992 66 E CA 1.034 57.365 56.400 -0.114 0.000 0.938 66 E CB 0.479 30.142 29.700 -0.061 0.000 0.933 66 E HN 1.207 nan 8.360 nan 0.000 0.453 67 G N 1.522 110.239 108.800 -0.138 0.000 2.324 67 G HA2 0.232 4.191 3.960 -0.000 0.000 0.293 67 G HA3 0.232 4.191 3.960 -0.000 0.000 0.293 67 G C -1.364 173.344 174.900 -0.320 0.000 1.297 67 G CA -1.066 43.858 45.100 -0.292 0.000 0.853 67 G HN 0.387 nan 8.290 nan 0.000 0.535 68 I N 0.761 121.074 120.570 -0.428 0.000 2.336 68 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 68 I C -0.850 175.022 176.117 -0.407 0.000 0.991 68 I CA -0.615 60.511 61.300 -0.290 0.000 1.227 68 I CB 1.228 39.133 38.000 -0.159 0.000 1.366 68 I HN 0.386 nan 8.210 nan 0.000 0.466 69 Y N 4.719 124.818 120.300 -0.336 0.000 2.509 69 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 69 Y C -0.033 175.688 175.900 -0.298 0.000 1.038 69 Y CA -0.902 57.003 58.100 -0.325 0.000 1.089 69 Y CB 1.880 39.928 38.460 -0.686 0.000 1.241 69 Y HN 0.389 nan 8.280 nan 0.000 0.468 70 K N 1.820 122.193 120.400 -0.045 0.000 2.426 70 K HA 0.682 5.002 4.320 -0.000 0.000 0.254 70 K C -2.078 174.543 176.600 0.034 0.000 0.936 70 K CA -0.576 55.575 56.287 -0.227 0.000 0.801 70 K CB 1.396 33.340 32.500 -0.926 0.000 1.139 70 K HN 0.548 nan 8.250 nan 0.000 0.424 71 V N 4.237 124.207 119.914 0.093 0.000 2.370 71 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 71 V C -0.483 175.636 176.094 0.042 0.000 1.023 71 V CA -0.626 61.735 62.300 0.102 0.000 0.857 71 V CB 1.282 33.195 31.823 0.150 0.000 0.985 71 V HN 0.798 nan 8.190 nan 0.000 0.443 72 E N 5.082 125.309 120.200 0.045 0.000 2.158 72 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 72 E C -1.129 175.465 176.600 -0.010 0.000 0.911 72 E CA -0.551 55.829 56.400 -0.033 0.000 0.767 72 E CB 2.558 32.185 29.700 -0.122 0.000 1.120 72 E HN 0.553 nan 8.360 nan 0.000 0.405 73 I N 2.458 123.004 120.570 -0.041 0.000 2.362 73 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 73 I C -0.445 175.671 176.117 -0.002 0.000 0.994 73 I CA -0.767 60.500 61.300 -0.054 0.000 1.158 73 I CB 1.383 39.304 38.000 -0.132 0.000 1.315 73 I HN 0.296 nan 8.210 nan 0.000 0.451 74 D N 5.057 125.472 120.400 0.024 0.000 2.551 74 D HA 0.042 4.682 4.640 -0.000 0.000 0.223 74 D C 1.570 177.914 176.300 0.074 0.000 1.144 74 D CA 0.070 54.121 54.000 0.085 0.000 1.025 74 D CB 0.636 41.500 40.800 0.108 0.000 1.085 74 D HN 0.631 nan 8.370 nan 0.000 0.506 75 T N -1.622 112.981 114.554 0.081 0.000 2.857 75 T HA -0.165 4.184 4.350 -0.000 0.000 0.266 75 T C 1.774 176.626 174.700 0.253 0.000 1.048 75 T CA 0.612 62.777 62.100 0.108 0.000 1.139 75 T CB 0.238 69.199 68.868 0.155 0.000 0.874 75 T HN 0.183 nan 8.240 nan 0.000 0.455 76 K N 1.282 121.825 120.400 0.238 0.000 2.032 76 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 76 K C 2.523 179.241 176.600 0.197 0.000 1.048 76 K CA 1.642 58.074 56.287 0.241 0.000 0.927 76 K CB -0.325 32.260 32.500 0.141 0.000 0.712 76 K HN 0.387 nan 8.250 nan 0.000 0.441 77 S N 0.489 116.275 115.700 0.143 0.000 2.399 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 77 S C 1.520 176.173 174.600 0.088 0.000 1.022 77 S CA 1.171 59.433 58.200 0.104 0.000 0.983 77 S CB -0.422 62.831 63.200 0.087 0.000 0.803 77 S HN 0.413 nan 8.310 nan 0.000 0.480 78 F N 1.127 121.030 119.950 -0.079 0.000 2.075 78 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 78 F C 1.872 177.548 175.800 -0.207 0.000 1.113 78 F CA 1.377 59.244 58.000 -0.222 0.000 1.218 78 F CB -0.366 38.387 39.000 -0.412 0.000 0.984 78 F HN 0.179 nan 8.300 nan 0.000 0.472 79 W N 0.608 121.872 121.300 -0.060 0.000 2.388 79 W HA -0.140 4.520 4.660 -0.000 0.000 0.294 79 W C 2.568 179.009 176.519 -0.131 0.000 1.212 79 W CA 1.018 58.268 57.345 -0.159 0.000 1.271 79 W CB -0.630 28.854 29.460 0.039 0.000 1.126 79 W HN -0.323 nan 8.180 nan 0.000 0.535 80 K N 0.147 120.633 120.400 0.143 0.000 2.057 80 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 80 K C 2.059 178.667 176.600 0.013 0.000 1.049 80 K CA 1.229 57.564 56.287 0.081 0.000 0.931 80 K CB -1.266 31.278 32.500 0.073 0.000 0.714 80 K HN 0.309 nan 8.250 nan 0.000 0.440 81 A N 0.812 123.604 122.820 -0.048 0.000 1.978 81 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 81 A C 2.166 179.692 177.584 -0.098 0.000 1.170 81 A CA 1.499 53.489 52.037 -0.077 0.000 0.636 81 A CB -0.525 18.411 19.000 -0.106 0.000 0.810 81 A HN 0.375 nan 8.150 nan 0.000 0.448 82 L N -2.324 118.815 121.223 -0.140 0.000 2.209 82 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 82 L C 1.785 178.660 176.870 0.009 0.000 1.094 82 L CA 0.842 55.628 54.840 -0.089 0.000 0.790 82 L CB -0.303 41.681 42.059 -0.124 0.000 0.932 82 L HN 0.604 nan 8.230 nan 0.000 0.447 83 G N 0.685 109.510 108.800 0.042 0.000 2.159 83 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.170 83 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.170 83 G C -0.023 174.918 174.900 0.068 0.000 1.007 83 G CA -0.507 44.621 45.100 0.047 0.000 0.672 83 G HN 0.209 nan 8.290 nan 0.000 0.507 84 I N 1.694 122.332 120.570 0.114 0.000 2.362 84 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 84 I C 0.730 176.890 176.117 0.071 0.000 0.994 84 I CA -0.834 60.517 61.300 0.084 0.000 1.158 84 I CB 1.955 40.004 38.000 0.081 0.000 1.315 84 I HN 0.087 nan 8.210 nan 0.000 0.451 85 S N 8.152 123.885 115.700 0.055 0.000 2.498 85 S HA 0.271 4.741 4.470 -0.000 0.000 0.281 85 S C -2.096 172.516 174.600 0.020 0.000 1.265 85 S CA -0.897 57.344 58.200 0.068 0.000 1.071 85 S CB 0.187 63.448 63.200 0.102 0.000 0.894 85 S HN 0.407 nan 8.310 nan 0.000 0.491 86 P HA 0.291 nan 4.420 nan 0.000 0.285 86 P C 0.197 177.297 177.300 -0.332 0.000 1.280 86 P CA -0.714 62.273 63.100 -0.189 0.000 0.862 86 P CB 0.838 32.589 31.700 0.084 0.000 1.153 87 F N 1.056 120.540 119.950 -0.777 0.000 2.188 87 F HA 0.122 4.649 4.527 -0.000 0.000 0.289 87 F C 0.882 176.391 175.800 -0.485 0.000 1.082 87 F CA 0.922 58.392 58.000 -0.882 0.000 1.282 87 F CB -0.820 37.419 39.000 -1.269 0.000 1.060 87 F HN 0.288 nan 8.300 nan 0.000 0.493 88 H N 0.777 119.744 119.070 -0.172 0.000 2.629 88 H HA 0.142 4.698 4.556 -0.000 0.000 0.357 88 H C 1.257 176.481 175.328 -0.173 0.000 1.121 88 H CA 0.060 55.994 56.048 -0.190 0.000 1.406 88 H CB 0.672 30.500 29.762 0.111 0.000 1.456 88 H HN 0.095 nan 8.280 nan 0.000 0.579 89 E N 1.469 121.581 120.200 -0.147 0.000 2.107 89 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 89 E C 0.388 176.965 176.600 -0.039 0.000 0.982 89 E CA 1.192 57.503 56.400 -0.149 0.000 0.809 89 E CB 0.142 29.671 29.700 -0.284 0.000 0.756 89 E HN 0.770 nan 8.360 nan 0.000 0.459 90 H N -3.319 115.785 119.070 0.056 0.000 2.917 90 H HA 0.644 5.200 4.556 -0.000 0.000 0.299 90 H C -1.273 173.991 175.328 -0.107 0.000 1.418 90 H CA -0.789 55.257 56.048 -0.005 0.000 1.138 90 H CB 0.836 30.587 29.762 -0.017 0.000 1.830 90 H HN -0.047 nan 8.280 nan 0.000 0.514 91 A N 0.741 123.518 122.820 -0.070 0.000 2.312 91 A HA 0.534 4.854 4.320 -0.000 0.000 0.326 91 A C -0.604 176.942 177.584 -0.063 0.000 1.172 91 A CA -0.547 51.216 52.037 -0.458 0.000 0.821 91 A CB 1.349 19.707 19.000 -1.069 0.000 1.166 91 A HN 0.530 nan 8.150 nan 0.000 0.493 92 E N 0.443 120.669 120.200 0.043 0.000 2.234 92 E HA 0.535 4.884 4.350 -0.000 0.000 0.266 92 E C -1.399 175.267 176.600 0.110 0.000 0.877 92 E CA -0.559 55.894 56.400 0.089 0.000 0.758 92 E CB 2.001 31.776 29.700 0.127 0.000 1.170 92 E HN 0.663 nan 8.360 nan 0.000 0.415 93 V N 3.089 123.063 119.914 0.101 0.000 2.376 93 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 93 V C -0.313 175.928 176.094 0.246 0.000 1.015 93 V CA -0.685 61.725 62.300 0.185 0.000 0.834 93 V CB 1.692 33.630 31.823 0.191 0.000 1.001 93 V HN 0.633 nan 8.190 nan 0.000 0.428 94 V N 6.629 126.686 119.914 0.240 0.000 2.417 94 V HA 0.751 4.871 4.120 -0.000 0.000 0.291 94 V C -0.488 175.810 176.094 0.340 0.000 1.024 94 V CA -0.506 61.914 62.300 0.199 0.000 0.861 94 V CB 1.248 33.152 31.823 0.135 0.000 0.985 94 V HN 0.836 nan 8.190 nan 0.000 0.436 95 F N 1.083 121.141 119.950 0.180 0.000 2.693 95 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 95 F C -0.550 175.360 175.800 0.183 0.000 1.129 95 F CA -0.845 57.257 58.000 0.170 0.000 0.948 95 F CB 1.475 40.577 39.000 0.169 0.000 1.315 95 F HN 0.222 nan 8.300 nan 0.000 0.447 96 T N 2.240 116.970 114.554 0.295 0.000 2.767 96 T HA 0.691 5.041 4.350 -0.000 0.000 0.288 96 T C -0.057 174.810 174.700 0.279 0.000 0.963 96 T CA -0.211 61.986 62.100 0.161 0.000 1.019 96 T CB 1.122 70.057 68.868 0.112 0.000 0.923 96 T HN 0.907 nan 8.240 nan 0.000 0.468 97 A N 3.391 126.292 122.820 0.135 0.000 2.366 97 A HA 0.677 4.997 4.320 -0.000 0.000 0.272 97 A C 0.520 178.142 177.584 0.063 0.000 1.135 97 A CA -0.548 51.510 52.037 0.036 0.000 0.804 97 A CB -0.323 18.378 19.000 -0.499 0.000 1.064 97 A HN 1.036 nan 8.150 nan 0.000 0.499 98 N N 1.293 120.106 118.700 0.188 0.000 2.269 98 N HA 0.475 5.215 4.740 -0.000 0.000 0.304 98 N C -0.148 175.441 175.510 0.131 0.000 1.072 98 N CA -0.567 52.559 53.050 0.127 0.000 0.802 98 N CB 1.337 39.902 38.487 0.131 0.000 1.348 98 N HN 0.594 nan 8.380 nan 0.000 0.484 99 D N -0.414 120.031 120.400 0.075 0.000 2.348 99 D HA 0.335 4.975 4.640 -0.000 0.000 0.211 99 D C 0.882 177.225 176.300 0.071 0.000 0.998 99 D CA 2.133 56.178 54.000 0.075 0.000 0.873 99 D CB 0.397 41.223 40.800 0.044 0.000 0.925 99 D HN 1.042 nan 8.370 nan 0.000 0.524 100 S N -1.895 113.842 115.700 0.061 0.000 0.000 100 S HA 0.642 5.112 4.470 -0.000 0.000 0.000 100 S C -0.005 nan 174.600 nan 0.000 0.000 100 S CA -0.306 57.921 58.200 0.046 0.000 0.000 100 S CB 0.902 nan 63.200 nan 0.000 0.000 100 S HN 0.211 nan 8.310 nan 0.000 0.000 101 G N -0.401 108.422 108.800 0.038 0.000 0.000 101 G HA2 0.688 4.648 3.960 -0.000 0.000 0.000 101 G HA3 0.688 4.648 3.960 -0.000 0.000 0.000 101 G C -3.549 171.380 174.900 0.047 0.000 0.000 101 G CA -0.390 44.731 45.100 0.036 0.000 0.000 101 G HN 0.674 nan 8.290 nan 0.000 0.000 102 P HA 0.573 nan 4.420 nan 0.000 0.268 102 P C -0.378 176.950 177.300 0.046 0.000 1.205 102 P CA -0.236 62.895 63.100 0.052 0.000 0.771 102 P CB 0.831 32.554 31.700 0.037 0.000 0.858 103 R N 0.429 120.977 120.500 0.080 0.000 2.594 103 R HA 0.872 5.212 4.340 -0.000 0.000 0.265 103 R C -0.346 176.017 176.300 0.105 0.000 1.070 103 R CA -0.854 55.268 56.100 0.036 0.000 0.909 103 R CB 1.464 31.767 30.300 0.004 0.000 1.243 103 R HN 0.654 nan 8.270 nan 0.000 0.455 104 R N 1.233 121.733 120.500 -0.000 0.000 2.562 104 R HA 0.801 5.141 4.340 -0.000 0.000 0.298 104 R C -1.208 175.057 176.300 -0.058 0.000 0.961 104 R CA -0.615 55.519 56.100 0.058 0.000 0.881 104 R CB 1.099 31.411 30.300 0.019 0.000 1.159 104 R HN 0.717 nan 8.270 nan 0.000 0.450 105 Y N 0.684 120.960 120.300 -0.040 0.000 2.328 105 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 105 Y C 0.260 176.079 175.900 -0.135 0.000 0.966 105 Y CA -0.564 57.480 58.100 -0.092 0.000 1.136 105 Y CB 2.602 41.008 38.460 -0.090 0.000 1.170 105 Y HN 0.635 nan 8.280 nan 0.000 0.470 106 T N 5.470 120.002 114.554 -0.036 0.000 2.791 106 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 106 T C -0.392 174.256 174.700 -0.086 0.000 0.999 106 T CA -0.529 61.531 62.100 -0.067 0.000 0.952 106 T CB 0.361 69.187 68.868 -0.070 0.000 0.938 106 T HN 0.243 nan 8.240 nan 0.000 0.444 107 I N 3.639 124.151 120.570 -0.095 0.000 2.297 107 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 107 I C 0.595 176.666 176.117 -0.077 0.000 1.033 107 I CA -0.852 60.391 61.300 -0.095 0.000 1.253 107 I CB 0.130 38.080 38.000 -0.083 0.000 1.396 107 I HN 0.635 nan 8.210 nan 0.000 0.476 108 A N 5.686 128.471 122.820 -0.059 0.000 2.325 108 A HA 0.930 5.250 4.320 -0.000 0.000 0.333 108 A C -0.293 177.275 177.584 -0.027 0.000 1.155 108 A CA -0.505 51.501 52.037 -0.051 0.000 0.814 108 A CB 1.397 20.373 19.000 -0.040 0.000 1.206 108 A HN 0.789 nan 8.150 nan 0.000 0.482 109 A N 1.141 123.938 122.820 -0.038 0.000 2.398 109 A HA 0.639 4.959 4.320 -0.000 0.000 0.301 109 A C -1.341 176.242 177.584 -0.002 0.000 1.041 109 A CA -0.391 51.640 52.037 -0.010 0.000 0.711 109 A CB 1.126 20.084 19.000 -0.069 0.000 1.240 109 A HN 1.515 nan 8.150 nan 0.000 0.420 110 L N 3.317 124.580 121.223 0.068 0.000 2.305 110 L HA 0.688 5.027 4.340 -0.000 0.000 0.284 110 L C -1.230 175.744 176.870 0.174 0.000 1.013 110 L CA -0.272 54.620 54.840 0.087 0.000 0.819 110 L CB 0.965 43.078 42.059 0.089 0.000 1.227 110 L HN 0.615 nan 8.230 nan 0.000 0.417 111 L N 4.534 125.875 121.223 0.196 0.000 2.307 111 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 111 L C -0.065 177.179 176.870 0.623 0.000 1.023 111 L CA -0.350 54.725 54.840 0.392 0.000 0.810 111 L CB 1.653 43.884 42.059 0.287 0.000 1.231 111 L HN 0.627 nan 8.230 nan 0.000 0.423 112 S N 2.262 118.296 115.700 0.556 0.000 2.599 112 S HA 0.452 4.922 4.470 -0.000 0.000 0.294 112 S C -2.006 172.583 174.600 -0.018 0.000 1.094 112 S CA -1.049 57.339 58.200 0.313 0.000 0.931 112 S CB 2.386 65.686 63.200 0.167 0.000 1.093 112 S HN 0.365 nan 8.310 nan 0.000 0.488 113 P HA -0.061 nan 4.420 nan 0.000 0.216 113 P C 0.016 177.239 177.300 -0.130 0.000 1.150 113 P CA 1.392 64.048 63.100 -0.741 0.000 0.837 113 P CB 0.071 31.448 31.700 -0.537 0.000 0.786 114 Y N -2.146 118.113 120.300 -0.068 0.000 2.660 114 Y HA 0.472 5.022 4.550 -0.000 0.000 0.254 114 Y C 0.492 176.450 175.900 0.098 0.000 1.176 114 Y CA -0.170 57.925 58.100 -0.009 0.000 1.195 114 Y CB 0.585 38.952 38.460 -0.156 0.000 1.190 114 Y HN -0.192 nan 8.280 nan 0.000 0.535 115 S N 0.219 116.108 115.700 0.316 0.000 2.533 115 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 115 S C -1.672 173.100 174.600 0.286 0.000 1.143 115 S CA -0.497 57.850 58.200 0.244 0.000 0.891 115 S CB 0.721 63.992 63.200 0.118 0.000 1.105 115 S HN 0.201 nan 8.310 nan 0.000 0.468 116 Y N 0.612 120.966 120.300 0.090 0.000 2.588 116 Y HA 0.856 5.406 4.550 -0.000 0.000 0.343 116 Y C -0.567 175.352 175.900 0.031 0.000 1.065 116 Y CA -0.903 57.231 58.100 0.058 0.000 1.038 116 Y CB 1.096 39.561 38.460 0.009 0.000 1.297 116 Y HN 0.627 nan 8.280 nan 0.000 0.467 117 S N 0.722 116.556 115.700 0.224 0.000 2.568 117 S HA 0.815 5.285 4.470 -0.000 0.000 0.293 117 S C -1.030 173.693 174.600 0.206 0.000 1.089 117 S CA -0.566 57.708 58.200 0.123 0.000 0.945 117 S CB 1.945 65.180 63.200 0.059 0.000 1.077 117 S HN 1.069 nan 8.310 nan 0.000 0.485 118 T N 1.040 115.685 114.554 0.152 0.000 2.912 118 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 118 T C -1.345 173.390 174.700 0.058 0.000 1.052 118 T CA -0.230 61.941 62.100 0.119 0.000 0.996 118 T CB 1.655 70.622 68.868 0.165 0.000 1.070 118 T HN 0.794 nan 8.240 nan 0.000 0.465 119 T N 2.846 117.414 114.554 0.023 0.000 2.893 119 T HA 0.745 5.095 4.350 -0.000 0.000 0.293 119 T C -0.794 173.885 174.700 -0.036 0.000 1.027 119 T CA -0.600 61.498 62.100 -0.003 0.000 0.988 119 T CB 1.559 70.424 68.868 -0.006 0.000 1.043 119 T HN 0.857 nan 8.240 nan 0.000 0.461 120 A N 2.373 125.161 122.820 -0.053 0.000 2.276 120 A HA 0.728 5.048 4.320 -0.000 0.000 0.316 120 A C -0.432 177.095 177.584 -0.094 0.000 1.229 120 A CA -0.572 51.407 52.037 -0.098 0.000 0.851 120 A CB 0.502 19.425 19.000 -0.127 0.000 1.165 120 A HN 0.677 nan 8.150 nan 0.000 0.513 121 V N 3.792 123.643 119.914 -0.105 0.000 2.334 121 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 121 V C -0.387 175.610 176.094 -0.162 0.000 1.016 121 V CA -0.449 61.788 62.300 -0.106 0.000 0.832 121 V CB 1.218 32.996 31.823 -0.075 0.000 0.999 121 V HN 0.599 nan 8.190 nan 0.000 0.439 122 V N 5.055 124.851 119.914 -0.197 0.000 2.378 122 V HA 0.698 4.817 4.120 -0.000 0.000 0.288 122 V C 0.322 176.294 176.094 -0.204 0.000 1.016 122 V CA -0.196 61.915 62.300 -0.316 0.000 0.840 122 V CB 1.577 33.148 31.823 -0.421 0.000 0.994 122 V HN 1.032 nan 8.190 nan 0.000 0.431 123 T N 1.046 115.498 114.554 -0.171 0.000 2.864 123 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 123 T C -0.266 174.391 174.700 -0.072 0.000 1.082 123 T CA -0.775 61.265 62.100 -0.099 0.000 1.009 123 T CB 2.029 70.858 68.868 -0.066 0.000 1.234 123 T HN 0.375 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.675 118.700 -0.042 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 124 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667