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 5ttr_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT 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 0.000 174.987 174.990 -0.005 0.000 1.270 10 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 10 C CB 0.000 27.726 27.740 -0.023 0.000 2.134 11 P HA 0.034 nan 4.420 nan 0.000 0.217 11 P C -0.038 177.246 177.300 -0.028 0.000 1.151 11 P CA 0.804 63.953 63.100 0.083 0.000 0.828 11 P CB 0.357 32.249 31.700 0.319 0.000 0.788 12 L N -0.332 120.751 121.223 -0.234 0.000 2.356 12 L HA 0.518 4.857 4.340 -0.001 0.000 0.277 12 L C -0.869 175.924 176.870 -0.128 0.000 0.996 12 L CA -0.731 53.965 54.840 -0.241 0.000 0.822 12 L CB 1.248 42.996 42.059 -0.518 0.000 1.256 12 L HN -0.210 nan 8.230 nan 0.000 0.413 13 M N 5.875 125.427 119.600 -0.079 0.000 2.327 13 M HA 0.597 5.076 4.480 -0.001 0.000 0.298 13 M C -1.128 175.126 176.300 -0.076 0.000 1.065 13 M CA -0.861 54.395 55.300 -0.072 0.000 0.916 13 M CB 2.345 34.910 32.600 -0.058 0.000 1.630 13 M HN 0.413 nan 8.290 nan 0.000 0.442 14 V N 1.186 121.049 119.914 -0.084 0.000 2.604 14 V HA 0.689 4.809 4.120 -0.001 0.000 0.305 14 V C -1.163 174.874 176.094 -0.096 0.000 1.043 14 V CA -0.478 61.769 62.300 -0.088 0.000 0.888 14 V CB 2.075 33.845 31.823 -0.089 0.000 0.995 14 V HN 0.843 nan 8.190 nan 0.000 0.429 15 K N 4.150 124.495 120.400 -0.091 0.000 2.413 15 K HA 0.686 5.005 4.320 -0.001 0.000 0.257 15 K C -1.543 174.994 176.600 -0.105 0.000 0.946 15 K CA -0.564 55.666 56.287 -0.094 0.000 0.823 15 K CB 2.170 34.625 32.500 -0.074 0.000 1.109 15 K HN 0.720 nan 8.250 nan 0.000 0.427 16 V N 5.115 124.949 119.914 -0.134 0.000 2.459 16 V HA 0.422 4.542 4.120 -0.001 0.000 0.295 16 V C -0.431 175.570 176.094 -0.155 0.000 1.029 16 V CA -0.974 61.229 62.300 -0.161 0.000 0.874 16 V CB 1.512 33.194 31.823 -0.235 0.000 0.985 16 V HN 0.513 nan 8.190 nan 0.000 0.438 17 L N 3.315 124.470 121.223 -0.113 0.000 2.333 17 L HA 0.618 4.957 4.340 -0.001 0.000 0.269 17 L C -0.235 176.602 176.870 -0.056 0.000 1.010 17 L CA -0.388 54.407 54.840 -0.075 0.000 0.818 17 L CB 1.781 43.827 42.059 -0.021 0.000 1.306 17 L HN 0.643 nan 8.230 nan 0.000 0.430 18 D N 1.113 121.503 120.400 -0.017 0.000 2.373 18 D HA 0.411 5.051 4.640 -0.001 0.000 0.227 18 D C 0.468 176.871 176.300 0.172 0.000 1.091 18 D CA -0.282 53.771 54.000 0.089 0.000 0.840 18 D CB 2.004 42.863 40.800 0.097 0.000 1.060 18 D HN 0.624 nan 8.370 nan 0.000 0.502 19 A N 3.367 126.329 122.820 0.236 0.000 2.123 19 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 19 A C 1.914 179.614 177.584 0.193 0.000 1.152 19 A CA 0.477 52.624 52.037 0.183 0.000 0.728 19 A CB 0.140 19.242 19.000 0.171 0.000 0.814 19 A HN 0.487 nan 8.150 nan 0.000 0.464 20 V N -0.291 119.800 119.914 0.295 0.000 2.446 20 V HA -0.049 4.071 4.120 -0.001 0.000 0.244 20 V C 2.136 178.346 176.094 0.194 0.000 1.039 20 V CA 1.298 63.739 62.300 0.234 0.000 1.045 20 V CB -0.519 31.489 31.823 0.308 0.000 0.681 20 V HN 0.410 nan 8.190 nan 0.000 0.459 21 R N 0.281 120.906 120.500 0.209 0.000 2.362 21 R HA 0.301 4.641 4.340 -0.001 0.000 0.227 21 R C 1.458 177.818 176.300 0.100 0.000 0.905 21 R CA 0.495 56.679 56.100 0.139 0.000 1.067 21 R CB -0.335 30.054 30.300 0.148 0.000 1.078 21 R HN 0.529 nan 8.270 nan 0.000 0.516 22 G N 2.067 110.925 108.800 0.096 0.000 2.295 22 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.287 22 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.287 22 G C -0.079 174.849 174.900 0.046 0.000 1.055 22 G CA 0.734 45.872 45.100 0.064 0.000 0.922 22 G HN 0.519 nan 8.290 nan 0.000 0.503 23 S N -2.006 113.722 115.700 0.047 0.000 2.625 23 S HA 0.857 5.326 4.470 -0.001 0.000 0.271 23 S C -3.244 171.356 174.600 -0.000 0.000 1.161 23 S CA -1.451 56.762 58.200 0.023 0.000 0.820 23 S CB 2.602 65.819 63.200 0.028 0.000 1.137 23 S HN 0.079 nan 8.310 nan 0.000 0.470 24 P HA 0.371 nan 4.420 nan 0.000 0.269 24 P C -0.998 176.251 177.300 -0.086 0.000 1.209 24 P CA -0.113 62.950 63.100 -0.062 0.000 0.776 24 P CB 0.296 31.959 31.700 -0.061 0.000 0.876 25 A N 3.857 126.564 122.820 -0.189 0.000 2.343 25 A HA 0.339 4.658 4.320 -0.001 0.000 0.305 25 A C -0.099 177.359 177.584 -0.209 0.000 1.308 25 A CA -0.239 51.599 52.037 -0.331 0.000 0.949 25 A CB -1.003 17.476 19.000 -0.868 0.000 1.148 25 A HN 0.395 nan 8.150 nan 0.000 0.545 26 I N 2.196 122.743 120.570 -0.039 0.000 2.441 26 I HA 0.166 4.335 4.170 -0.001 0.000 0.287 26 I C 0.861 176.993 176.117 0.025 0.000 1.049 26 I CA 0.304 61.598 61.300 -0.011 0.000 1.381 26 I CB 0.263 38.273 38.000 0.016 0.000 1.409 26 I HN 0.762 nan 8.210 nan 0.000 0.523 27 N N 2.378 121.070 118.700 -0.012 0.000 2.735 27 N HA -0.143 4.597 4.740 -0.001 0.000 0.248 27 N C -0.868 174.633 175.510 -0.014 0.000 1.083 27 N CA 0.416 53.464 53.050 -0.004 0.000 0.703 27 N CB -0.716 37.784 38.487 0.020 0.000 1.005 27 N HN 0.328 nan 8.380 nan 0.000 0.550 28 V N 0.226 120.085 119.914 -0.092 0.000 2.498 28 V HA 0.612 4.732 4.120 -0.001 0.000 0.279 28 V C 0.958 176.963 176.094 -0.148 0.000 1.048 28 V CA -0.397 61.815 62.300 -0.147 0.000 0.967 28 V CB 1.388 33.037 31.823 -0.290 0.000 0.988 28 V HN 0.354 nan 8.190 nan 0.000 0.473 29 A N 5.331 128.061 122.820 -0.150 0.000 2.362 29 A HA 0.635 4.954 4.320 -0.001 0.000 0.276 29 A C -0.387 176.987 177.584 -0.350 0.000 1.153 29 A CA -0.277 51.617 52.037 -0.237 0.000 0.813 29 A CB 0.428 19.293 19.000 -0.226 0.000 1.081 29 A HN 0.690 nan 8.150 nan 0.000 0.507 30 V N 5.271 124.954 119.914 -0.385 0.000 2.409 30 V HA 0.349 4.469 4.120 -0.001 0.000 0.291 30 V C -0.684 175.165 176.094 -0.408 0.000 1.020 30 V CA -0.607 61.497 62.300 -0.326 0.000 0.848 30 V CB 1.230 32.945 31.823 -0.179 0.000 0.990 30 V HN 0.897 nan 8.190 nan 0.000 0.430 31 H N 3.358 122.378 119.070 -0.084 0.000 2.505 31 H HA 0.577 5.132 4.556 -0.001 0.000 0.338 31 H C -0.686 174.491 175.328 -0.252 0.000 1.057 31 H CA -0.523 55.408 56.048 -0.195 0.000 1.202 31 H CB 2.144 31.782 29.762 -0.208 0.000 1.466 31 H HN 0.406 nan 8.280 nan 0.000 0.499 32 V N 4.939 124.754 119.914 -0.165 0.000 2.435 32 V HA 0.361 4.480 4.120 -0.001 0.000 0.290 32 V C -0.249 175.700 176.094 -0.242 0.000 1.030 32 V CA -0.581 61.702 62.300 -0.027 0.000 0.881 32 V CB 0.534 32.500 31.823 0.239 0.000 0.983 32 V HN 0.432 nan 8.190 nan 0.000 0.445 33 F N 2.640 122.679 119.950 0.148 0.000 2.618 33 F HA 0.791 5.318 4.527 0.000 0.000 0.332 33 F C 0.189 176.087 175.800 0.164 0.000 1.061 33 F CA -1.025 57.080 58.000 0.176 0.000 0.974 33 F CB 1.896 40.938 39.000 0.070 0.000 1.310 33 F HN 0.334 nan 8.300 nan 0.000 0.491 34 R N 1.250 122.023 120.500 0.456 0.000 2.532 34 R HA 0.298 4.637 4.340 -0.001 0.000 0.297 34 R C -0.997 175.404 176.300 0.168 0.000 0.984 34 R CA -0.825 55.305 56.100 0.050 0.000 0.884 34 R CB 1.443 31.548 30.300 -0.326 0.000 1.182 34 R HN 0.625 nan 8.270 nan 0.000 0.442 35 K N 3.219 123.561 120.400 -0.097 0.000 2.395 35 K HA 0.148 4.467 4.320 -0.001 0.000 0.283 35 K C -0.737 175.637 176.600 -0.377 0.000 1.068 35 K CA 0.167 56.023 56.287 -0.717 0.000 1.039 35 K CB 0.634 32.457 32.500 -1.129 0.000 0.924 35 K HN 0.662 nan 8.250 nan 0.000 0.468 36 A N 3.726 126.380 122.820 -0.276 0.000 2.302 36 A HA 0.456 4.775 4.320 -0.001 0.000 0.285 36 A C 1.258 178.733 177.584 -0.181 0.000 1.105 36 A CA 0.258 52.197 52.037 -0.162 0.000 0.816 36 A CB 0.875 19.828 19.000 -0.078 0.000 1.067 36 A HN 0.929 nan 8.150 nan 0.000 0.489 37 A N 1.506 124.250 122.820 -0.127 0.000 1.900 37 A HA -0.292 4.028 4.320 -0.001 0.000 0.225 37 A C 1.154 178.662 177.584 -0.127 0.000 1.414 37 A CA 2.547 54.516 52.037 -0.113 0.000 0.702 37 A CB -1.511 17.444 19.000 -0.075 0.000 0.845 37 A HN 1.062 nan 8.150 nan 0.000 0.478 38 D N -0.224 120.108 120.400 -0.112 0.000 2.813 38 D HA 0.240 4.880 4.640 -0.001 0.000 0.248 38 D C -0.329 175.876 176.300 -0.159 0.000 1.254 38 D CA 0.581 54.514 54.000 -0.112 0.000 0.921 38 D CB -0.942 39.810 40.800 -0.080 0.000 1.118 38 D HN 0.449 nan 8.370 nan 0.000 0.450 39 D N -1.317 118.951 120.400 -0.220 0.000 2.913 39 D HA -0.211 4.428 4.640 -0.001 0.000 0.228 39 D C -0.267 175.810 176.300 -0.372 0.000 1.180 39 D CA 1.185 54.995 54.000 -0.316 0.000 0.761 39 D CB -1.632 39.033 40.800 -0.224 0.000 1.085 39 D HN 0.355 nan 8.370 nan 0.000 0.420 40 T N -0.830 113.545 114.554 -0.298 0.000 2.907 40 T HA 0.406 4.756 4.350 -0.001 0.000 0.284 40 T C -0.059 174.490 174.700 -0.253 0.000 1.004 40 T CA -0.448 61.523 62.100 -0.215 0.000 1.063 40 T CB 0.731 69.550 68.868 -0.082 0.000 0.992 40 T HN 0.068 nan 8.240 nan 0.000 0.483 41 W N 3.210 124.474 121.300 -0.061 0.000 2.332 41 W HA 0.350 5.009 4.660 -0.001 0.000 0.306 41 W C 0.413 176.982 176.519 0.084 0.000 1.149 41 W CA -0.788 56.534 57.345 -0.039 0.000 1.271 41 W CB 0.686 30.034 29.460 -0.187 0.000 1.243 41 W HN 0.428 nan 8.180 nan 0.000 0.459 42 E N 4.299 124.724 120.200 0.375 0.000 2.191 42 E HA 0.279 4.628 4.350 -0.001 0.000 0.278 42 E C -2.336 174.525 176.600 0.435 0.000 0.972 42 E CA -2.409 54.181 56.400 0.318 0.000 0.804 42 E CB 0.862 30.668 29.700 0.175 0.000 1.110 42 E HN 0.011 nan 8.360 nan 0.000 0.394 43 P HA -0.075 nan 4.420 nan 0.000 0.261 43 P C -0.366 177.006 177.300 0.120 0.000 1.183 43 P CA 0.578 63.741 63.100 0.105 0.000 0.761 43 P CB 0.050 31.777 31.700 0.046 0.000 0.785 44 F N 3.867 123.755 119.950 -0.103 0.000 2.747 44 F HA 0.593 5.119 4.527 -0.001 0.000 0.305 44 F C 0.076 175.868 175.800 -0.014 0.000 1.065 44 F CA 0.327 58.335 58.000 0.014 0.000 1.230 44 F CB 0.639 39.719 39.000 0.133 0.000 1.027 44 F HN 0.358 nan 8.300 nan 0.000 0.607 45 A N -0.376 122.406 122.820 -0.063 0.000 2.586 45 A HA 0.672 4.991 4.320 -0.001 0.000 0.291 45 A C -1.222 176.329 177.584 -0.056 0.000 1.062 45 A CA -0.359 51.603 52.037 -0.124 0.000 0.666 45 A CB 0.898 19.822 19.000 -0.127 0.000 1.281 45 A HN -0.020 nan 8.150 nan 0.000 0.421 46 S N -0.981 114.699 115.700 -0.034 0.000 2.603 46 S HA 0.766 5.236 4.470 -0.001 0.000 0.274 46 S C -0.199 174.393 174.600 -0.014 0.000 1.168 46 S CA 0.184 58.402 58.200 0.030 0.000 0.963 46 S CB 1.559 64.819 63.200 0.098 0.000 1.078 46 S HN 2.101 nan 8.310 nan 0.000 0.477 47 G N 2.503 111.264 108.800 -0.064 0.000 2.721 47 G HA2 0.753 4.713 3.960 -0.001 0.000 0.296 47 G HA3 0.753 4.713 3.960 -0.001 0.000 0.296 47 G C -2.219 172.629 174.900 -0.088 0.000 1.383 47 G CA -0.841 44.233 45.100 -0.042 0.000 0.788 47 G HN 0.499 nan 8.290 nan 0.000 0.500 48 K N 0.309 120.684 120.400 -0.043 0.000 2.443 48 K HA 0.576 4.895 4.320 -0.001 0.000 0.252 48 K C 0.095 176.664 176.600 -0.052 0.000 0.933 48 K CA -0.859 55.392 56.287 -0.060 0.000 0.792 48 K CB 0.682 33.160 32.500 -0.036 0.000 1.185 48 K HN 0.862 nan 8.250 nan 0.000 0.425 49 T N -0.597 113.896 114.554 -0.102 0.000 2.855 49 T HA 0.288 4.638 4.350 -0.001 0.000 0.314 49 T C 0.620 175.254 174.700 -0.111 0.000 1.077 49 T CA -0.335 61.683 62.100 -0.135 0.000 1.095 49 T CB 0.375 69.146 68.868 -0.161 0.000 0.987 49 T HN 0.692 nan 8.240 nan 0.000 0.546 50 S N 0.426 116.029 115.700 -0.162 0.000 2.759 50 S HA 0.430 4.900 4.470 -0.001 0.000 0.310 50 S C 0.945 175.483 174.600 -0.103 0.000 1.123 50 S CA -0.767 57.365 58.200 -0.113 0.000 0.959 50 S CB 1.273 64.352 63.200 -0.203 0.000 1.172 50 S HN 0.698 nan 8.310 nan 0.000 0.539 51 E N 1.420 121.583 120.200 -0.062 0.000 2.276 51 E HA -0.237 4.112 4.350 -0.001 0.000 0.226 51 E C 1.962 178.524 176.600 -0.063 0.000 1.090 51 E CA 2.594 58.964 56.400 -0.049 0.000 0.930 51 E CB -1.048 28.634 29.700 -0.031 0.000 0.791 51 E HN 0.675 nan 8.360 nan 0.000 0.467 52 S N -1.363 114.285 115.700 -0.085 0.000 2.474 52 S HA 0.095 4.565 4.470 -0.001 0.000 0.235 52 S C 1.763 176.303 174.600 -0.099 0.000 0.997 52 S CA 0.709 58.856 58.200 -0.087 0.000 0.949 52 S CB -0.002 63.133 63.200 -0.109 0.000 0.766 52 S HN 0.607 nan 8.310 nan 0.000 0.517 53 G N 0.935 109.663 108.800 -0.120 0.000 2.175 53 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 53 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 53 G C -0.323 174.487 174.900 -0.150 0.000 0.982 53 G CA -0.119 44.901 45.100 -0.133 0.000 0.641 53 G HN 0.539 nan 8.290 nan 0.000 0.527 54 E N 1.354 121.451 120.200 -0.171 0.000 2.179 54 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 54 E C -2.639 173.827 176.600 -0.224 0.000 0.945 54 E CA -2.136 54.157 56.400 -0.178 0.000 0.792 54 E CB 2.214 31.816 29.700 -0.163 0.000 1.125 54 E HN 0.137 nan 8.360 nan 0.000 0.397 55 P HA 0.105 nan 4.420 nan 0.000 0.280 55 P C -1.190 176.051 177.300 -0.099 0.000 1.244 55 P CA -0.258 62.766 63.100 -0.126 0.000 0.784 55 P CB 0.449 32.106 31.700 -0.072 0.000 0.913 56 H N 0.200 119.236 119.070 -0.057 0.000 2.511 56 H HA 0.475 5.030 4.556 -0.001 0.000 0.346 56 H C 1.370 176.666 175.328 -0.053 0.000 1.128 56 H CA -0.462 55.556 56.048 -0.051 0.000 1.342 56 H CB -0.377 29.360 29.762 -0.042 0.000 1.470 56 H HN 0.723 nan 8.280 nan 0.000 0.546 57 G N 1.969 110.824 108.800 0.091 0.000 2.357 57 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.282 57 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.282 57 G C 0.802 175.694 174.900 -0.014 0.000 0.910 57 G CA 0.556 45.668 45.100 0.020 0.000 1.267 57 G HN 0.668 nan 8.290 nan 0.000 0.476 58 L N -0.471 120.735 121.223 -0.029 0.000 1.989 58 L HA -0.010 4.330 4.340 -0.001 0.000 0.211 58 L C 1.784 178.616 176.870 -0.062 0.000 1.071 58 L CA 2.288 57.104 54.840 -0.041 0.000 0.749 58 L CB -0.543 41.495 42.059 -0.035 0.000 0.890 58 L HN 0.691 nan 8.230 nan 0.000 0.431 59 T N -3.696 110.822 114.554 -0.059 0.000 2.787 59 T HA 0.451 4.801 4.350 -0.001 0.000 0.297 59 T C -0.541 174.154 174.700 -0.009 0.000 1.221 59 T CA -0.815 61.262 62.100 -0.038 0.000 1.006 59 T CB 2.029 70.953 68.868 0.093 0.000 1.328 59 T HN -0.054 nan 8.240 nan 0.000 0.509 60 T N 0.105 114.687 114.554 0.047 0.000 2.940 60 T HA 0.451 4.801 4.350 -0.001 0.000 0.288 60 T C 0.898 175.693 174.700 0.159 0.000 1.033 60 T CA -0.894 61.249 62.100 0.072 0.000 1.033 60 T CB 2.027 70.928 68.868 0.055 0.000 1.079 60 T HN 0.592 nan 8.240 nan 0.000 0.496 61 E N 0.837 121.125 120.200 0.146 0.000 2.333 61 E HA -0.164 4.185 4.350 -0.001 0.000 0.198 61 E C 1.881 178.593 176.600 0.186 0.000 1.007 61 E CA 0.863 57.380 56.400 0.195 0.000 0.845 61 E CB 0.175 29.956 29.700 0.136 0.000 0.766 61 E HN 0.830 nan 8.360 nan 0.000 0.507 62 E N 0.538 120.826 120.200 0.147 0.000 2.340 62 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 62 E C 0.845 177.540 176.600 0.159 0.000 0.996 62 E CA 0.502 56.976 56.400 0.124 0.000 0.869 62 E CB 0.141 29.891 29.700 0.082 0.000 0.835 62 E HN 0.272 nan 8.360 nan 0.000 0.493 63 E N -0.112 120.214 120.200 0.210 0.000 2.415 63 E HA 0.054 4.403 4.350 -0.001 0.000 0.197 63 E C 0.068 176.962 176.600 0.489 0.000 1.007 63 E CA -0.330 56.234 56.400 0.273 0.000 0.890 63 E CB 0.007 29.814 29.700 0.179 0.000 0.891 63 E HN 0.045 nan 8.360 nan 0.000 0.496 64 F N 3.892 124.009 119.950 0.279 0.000 2.679 64 F HA 0.104 4.631 4.527 -0.001 0.000 0.351 64 F C 0.300 176.226 175.800 0.209 0.000 1.279 64 F CA -1.595 56.569 58.000 0.274 0.000 1.227 64 F CB -0.537 38.557 39.000 0.157 0.000 1.623 64 F HN -0.271 nan 8.300 nan 0.000 0.666 65 V N 1.925 121.990 119.914 0.252 0.000 3.403 65 V HA 0.441 4.561 4.120 -0.001 0.000 0.305 65 V C 0.170 176.247 176.094 -0.029 0.000 1.060 65 V CA -1.080 61.264 62.300 0.073 0.000 1.053 65 V CB 0.588 32.479 31.823 0.112 0.000 1.198 65 V HN 0.519 nan 8.190 nan 0.000 0.447 66 E N 0.738 120.916 120.200 -0.037 0.000 2.404 66 E HA 0.578 4.927 4.350 -0.001 0.000 0.261 66 E C 0.250 176.845 176.600 -0.009 0.000 1.074 66 E CA 0.084 56.460 56.400 -0.040 0.000 0.917 66 E CB 0.466 30.145 29.700 -0.034 0.000 0.965 66 E HN 1.368 nan 8.360 nan 0.000 0.433 67 G N 0.622 109.417 108.800 -0.009 0.000 2.341 67 G HA2 0.277 4.236 3.960 -0.001 0.000 0.293 67 G HA3 0.277 4.236 3.960 -0.001 0.000 0.293 67 G C -1.585 173.217 174.900 -0.164 0.000 1.298 67 G CA -1.119 43.874 45.100 -0.178 0.000 0.868 67 G HN 0.425 nan 8.290 nan 0.000 0.540 68 I N 1.093 121.496 120.570 -0.278 0.000 2.355 68 I HA 0.461 4.630 4.170 -0.001 0.000 0.288 68 I C -0.929 175.106 176.117 -0.136 0.000 0.999 68 I CA -0.606 60.613 61.300 -0.136 0.000 1.163 68 I CB 1.160 39.136 38.000 -0.040 0.000 1.316 68 I HN 0.398 nan 8.210 nan 0.000 0.454 69 Y N 5.315 125.422 120.300 -0.322 0.000 2.420 69 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 69 Y C 0.146 175.862 175.900 -0.306 0.000 1.094 69 Y CA -0.872 57.036 58.100 -0.321 0.000 1.126 69 Y CB 1.448 39.549 38.460 -0.598 0.000 1.217 69 Y HN 0.333 nan 8.280 nan 0.000 0.462 70 K N 2.174 122.502 120.400 -0.119 0.000 2.358 70 K HA 0.618 4.937 4.320 -0.001 0.000 0.260 70 K C -1.902 174.733 176.600 0.058 0.000 0.956 70 K CA -0.516 55.618 56.287 -0.255 0.000 0.834 70 K CB 1.229 33.203 32.500 -0.876 0.000 1.102 70 K HN 0.548 nan 8.250 nan 0.000 0.431 71 V N 4.375 124.361 119.914 0.120 0.000 2.370 71 V HA 0.237 4.357 4.120 -0.001 0.000 0.283 71 V C -0.349 175.772 176.094 0.044 0.000 1.023 71 V CA -0.640 61.733 62.300 0.122 0.000 0.857 71 V CB 1.280 33.195 31.823 0.152 0.000 0.985 71 V HN 0.803 nan 8.190 nan 0.000 0.443 72 E N 5.869 126.102 120.200 0.054 0.000 2.165 72 E HA 0.596 4.945 4.350 -0.001 0.000 0.266 72 E C -1.308 175.253 176.600 -0.064 0.000 0.889 72 E CA -0.661 55.721 56.400 -0.030 0.000 0.756 72 E CB 1.479 31.169 29.700 -0.016 0.000 1.131 72 E HN 0.645 nan 8.360 nan 0.000 0.411 73 I N 3.482 123.994 120.570 -0.095 0.000 2.359 73 I HA 0.174 4.344 4.170 -0.001 0.000 0.294 73 I C -0.311 175.762 176.117 -0.073 0.000 0.987 73 I CA -0.802 60.423 61.300 -0.125 0.000 1.225 73 I CB 1.496 39.397 38.000 -0.164 0.000 1.366 73 I HN 0.556 nan 8.210 nan 0.000 0.466 74 D N 4.375 124.729 120.400 -0.077 0.000 2.468 74 D HA 0.103 4.743 4.640 -0.001 0.000 0.218 74 D C 1.197 177.495 176.300 -0.003 0.000 1.155 74 D CA -0.220 53.782 54.000 0.004 0.000 0.924 74 D CB 0.816 41.627 40.800 0.019 0.000 1.029 74 D HN 0.669 nan 8.370 nan 0.000 0.515 75 T N 0.680 115.249 114.554 0.025 0.000 2.809 75 T HA -0.093 4.256 4.350 -0.001 0.000 0.260 75 T C 1.830 176.646 174.700 0.193 0.000 1.039 75 T CA 0.407 62.544 62.100 0.061 0.000 1.141 75 T CB -0.076 68.835 68.868 0.072 0.000 0.869 75 T HN 0.185 nan 8.240 nan 0.000 0.437 76 K N 1.164 121.680 120.400 0.194 0.000 2.034 76 K HA -0.136 4.184 4.320 -0.001 0.000 0.214 76 K C 2.659 179.362 176.600 0.172 0.000 1.051 76 K CA 1.873 58.276 56.287 0.194 0.000 0.931 76 K CB -0.553 32.017 32.500 0.116 0.000 0.715 76 K HN 0.365 nan 8.250 nan 0.000 0.446 77 S N -0.174 115.598 115.700 0.120 0.000 2.402 77 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 77 S C 1.610 176.254 174.600 0.074 0.000 1.021 77 S CA 1.042 59.293 58.200 0.085 0.000 0.974 77 S CB -0.352 62.887 63.200 0.065 0.000 0.800 77 S HN 0.399 nan 8.310 nan 0.000 0.484 78 Y N 0.643 120.884 120.300 -0.098 0.000 2.200 78 Y HA -0.141 4.409 4.550 -0.001 0.000 0.290 78 Y C 1.651 177.424 175.900 -0.213 0.000 1.137 78 Y CA 1.354 59.314 58.100 -0.234 0.000 1.163 78 Y CB -0.355 37.855 38.460 -0.417 0.000 0.988 78 Y HN 0.289 nan 8.280 nan 0.000 0.518 79 W N 0.972 122.306 121.300 0.056 0.000 2.658 79 W HA -0.002 4.658 4.660 0.000 0.000 0.263 79 W C 2.392 178.877 176.519 -0.058 0.000 1.274 79 W CA 0.632 57.949 57.345 -0.046 0.000 1.343 79 W CB -0.095 29.404 29.460 0.066 0.000 1.106 79 W HN -0.100 nan 8.180 nan 0.000 0.615 80 K N 1.731 122.241 120.400 0.184 0.000 2.148 80 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 80 K C 1.799 178.422 176.600 0.037 0.000 1.050 80 K CA 1.731 58.080 56.287 0.103 0.000 0.942 80 K CB -0.715 31.838 32.500 0.087 0.000 0.724 80 K HN 0.091 nan 8.250 nan 0.000 0.446 81 A N 0.806 123.614 122.820 -0.020 0.000 2.172 81 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 81 A C 1.656 179.200 177.584 -0.066 0.000 1.154 81 A CA 0.743 52.750 52.037 -0.051 0.000 0.701 81 A CB -0.163 18.785 19.000 -0.087 0.000 0.789 81 A HN 0.271 nan 8.150 nan 0.000 0.465 82 L N -1.917 119.267 121.223 -0.064 0.000 2.640 82 L HA 0.333 4.673 4.340 -0.001 0.000 0.230 82 L C 1.656 178.545 176.870 0.032 0.000 1.123 82 L CA 0.964 55.780 54.840 -0.041 0.000 0.900 82 L CB -0.121 41.914 42.059 -0.039 0.000 1.146 82 L HN 0.568 nan 8.230 nan 0.000 0.484 83 G N -0.362 108.464 108.800 0.043 0.000 2.213 83 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.236 83 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.236 83 G C 0.438 175.380 174.900 0.070 0.000 0.991 83 G CA 0.051 45.180 45.100 0.050 0.000 0.629 83 G HN 0.249 nan 8.290 nan 0.000 0.517 84 I N 1.544 122.181 120.570 0.112 0.000 2.440 84 I HA 0.521 4.691 4.170 -0.001 0.000 0.294 84 I C 0.495 176.671 176.117 0.098 0.000 0.995 84 I CA -0.423 60.936 61.300 0.099 0.000 1.306 84 I CB 1.914 39.979 38.000 0.108 0.000 1.407 84 I HN 0.032 nan 8.210 nan 0.000 0.501 85 S N 6.703 122.439 115.700 0.060 0.000 2.423 85 S HA 0.420 4.889 4.470 -0.001 0.000 0.317 85 S C -2.131 172.455 174.600 -0.022 0.000 1.065 85 S CA -1.280 56.946 58.200 0.043 0.000 1.111 85 S CB 0.405 63.635 63.200 0.051 0.000 0.968 85 S HN 0.364 nan 8.310 nan 0.000 0.474 86 P HA 0.266 nan 4.420 nan 0.000 0.278 86 P C 0.438 177.543 177.300 -0.324 0.000 1.266 86 P CA -0.629 62.328 63.100 -0.239 0.000 0.807 86 P CB 0.656 32.363 31.700 0.012 0.000 1.094 87 F N 0.402 119.928 119.950 -0.706 0.000 2.188 87 F HA 0.074 4.600 4.527 -0.001 0.000 0.289 87 F C 0.967 176.529 175.800 -0.397 0.000 1.082 87 F CA 0.815 58.408 58.000 -0.678 0.000 1.282 87 F CB -0.578 37.814 39.000 -1.013 0.000 1.060 87 F HN 0.286 nan 8.300 nan 0.000 0.493 88 H N 0.558 119.565 119.070 -0.106 0.000 2.511 88 H HA 0.165 4.721 4.556 -0.000 0.000 0.346 88 H C 1.110 176.359 175.328 -0.131 0.000 1.128 88 H CA -0.199 55.779 56.048 -0.116 0.000 1.342 88 H CB 0.747 30.577 29.762 0.114 0.000 1.470 88 H HN 0.070 nan 8.280 nan 0.000 0.546 89 E N 1.470 121.613 120.200 -0.094 0.000 2.072 89 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 89 E C 0.543 177.103 176.600 -0.067 0.000 0.982 89 E CA 1.168 57.505 56.400 -0.105 0.000 0.803 89 E CB 0.131 29.715 29.700 -0.193 0.000 0.755 89 E HN 0.791 nan 8.360 nan 0.000 0.453 90 H N -2.961 116.144 119.070 0.058 0.000 2.883 90 H HA 0.697 5.252 4.556 -0.001 0.000 0.277 90 H C -1.343 173.897 175.328 -0.147 0.000 1.451 90 H CA -0.843 55.191 56.048 -0.023 0.000 1.157 90 H CB 0.960 30.709 29.762 -0.022 0.000 1.851 90 H HN -0.040 nan 8.280 nan 0.000 0.566 91 A N 0.569 123.361 122.820 -0.047 0.000 2.365 91 A HA 0.567 4.887 4.320 -0.001 0.000 0.318 91 A C -0.743 176.809 177.584 -0.054 0.000 1.091 91 A CA -0.591 51.172 52.037 -0.457 0.000 0.763 91 A CB 2.042 20.441 19.000 -1.002 0.000 1.248 91 A HN 0.672 nan 8.150 nan 0.000 0.442 92 E N 0.641 120.867 120.200 0.043 0.000 2.340 92 E HA 0.599 4.949 4.350 -0.001 0.000 0.273 92 E C -1.834 174.815 176.600 0.081 0.000 0.891 92 E CA -0.587 55.841 56.400 0.047 0.000 0.757 92 E CB 2.542 32.283 29.700 0.067 0.000 1.231 92 E HN 0.413 nan 8.360 nan 0.000 0.439 93 V N 3.148 123.108 119.914 0.076 0.000 2.483 93 V HA 0.353 4.473 4.120 -0.001 0.000 0.297 93 V C -0.629 175.580 176.094 0.192 0.000 1.027 93 V CA -0.781 61.598 62.300 0.132 0.000 0.855 93 V CB 1.712 33.598 31.823 0.105 0.000 0.995 93 V HN 0.421 nan 8.190 nan 0.000 0.424 94 V N 6.501 126.528 119.914 0.189 0.000 2.417 94 V HA 0.689 4.809 4.120 -0.001 0.000 0.291 94 V C -0.465 175.807 176.094 0.296 0.000 1.024 94 V CA -0.463 61.948 62.300 0.184 0.000 0.861 94 V CB 1.122 33.020 31.823 0.125 0.000 0.985 94 V HN 0.808 nan 8.190 nan 0.000 0.436 95 F N 1.286 121.284 119.950 0.081 0.000 2.643 95 F HA 0.776 5.302 4.527 -0.001 0.000 0.314 95 F C -0.341 175.502 175.800 0.071 0.000 1.096 95 F CA -0.957 57.069 58.000 0.044 0.000 0.953 95 F CB 1.472 40.451 39.000 -0.035 0.000 1.345 95 F HN 0.224 nan 8.300 nan 0.000 0.468 96 T N 2.263 116.843 114.554 0.043 0.000 2.771 96 T HA 0.724 5.074 4.350 -0.001 0.000 0.291 96 T C -0.204 174.480 174.700 -0.027 0.000 0.954 96 T CA -0.085 62.001 62.100 -0.023 0.000 1.045 96 T CB 0.822 69.707 68.868 0.028 0.000 0.917 96 T HN 0.920 nan 8.240 nan 0.000 0.484 97 A N 3.371 126.131 122.820 -0.100 0.000 2.356 97 A HA 0.712 5.031 4.320 -0.001 0.000 0.323 97 A C 0.765 178.312 177.584 -0.061 0.000 1.119 97 A CA -0.742 51.206 52.037 -0.148 0.000 0.790 97 A CB 0.447 19.175 19.000 -0.454 0.000 1.273 97 A HN 0.726 nan 8.150 nan 0.000 0.452 98 N N -0.082 118.676 118.700 0.096 0.000 2.732 98 N HA -0.234 4.505 4.740 -0.001 0.000 0.250 98 N C 0.681 176.208 175.510 0.028 0.000 1.097 98 N CA 1.724 54.794 53.050 0.033 0.000 0.812 98 N CB -0.781 37.595 38.487 -0.185 0.000 1.148 98 N HN 0.867 nan 8.380 nan 0.000 0.572 99 D N -1.210 119.218 120.400 0.047 0.000 2.092 99 D HA -0.051 4.589 4.640 -0.001 0.000 0.193 99 D C 1.157 177.477 176.300 0.033 0.000 0.994 99 D CA 1.750 55.769 54.000 0.032 0.000 0.828 99 D CB -0.831 39.994 40.800 0.041 0.000 0.963 99 D HN 0.201 nan 8.370 nan 0.000 0.450 100 S N -0.590 115.140 115.700 0.049 0.000 2.671 100 S HA 0.501 4.971 4.470 -0.001 0.000 0.220 100 S C 0.655 175.272 174.600 0.027 0.000 0.951 100 S CA 0.277 58.498 58.200 0.036 0.000 0.932 100 S CB -0.117 63.109 63.200 0.042 0.000 0.777 100 S HN 0.825 nan 8.310 nan 0.000 0.508 101 G N 1.886 110.702 108.800 0.026 0.000 2.406 101 G HA2 0.017 3.976 3.960 -0.001 0.000 0.680 101 G HA3 0.017 3.976 3.960 -0.001 0.000 0.680 101 G C -3.551 171.361 174.900 0.019 0.000 1.338 101 G CA -1.423 43.687 45.100 0.017 0.000 0.941 101 G HN -0.029 nan 8.290 nan 0.000 0.633 102 P HA 0.423 nan 4.420 nan 0.000 0.263 102 P C 0.145 177.436 177.300 -0.016 0.000 1.195 102 P CA 0.355 63.461 63.100 0.011 0.000 0.762 102 P CB 0.675 32.386 31.700 0.019 0.000 0.799 103 R N 2.260 122.729 120.500 -0.052 0.000 2.888 103 R HA 0.552 4.892 4.340 -0.001 0.000 0.264 103 R C -0.327 175.824 176.300 -0.247 0.000 1.045 103 R CA -0.818 55.150 56.100 -0.220 0.000 0.962 103 R CB 1.742 31.776 30.300 -0.445 0.000 1.210 103 R HN 0.313 nan 8.270 nan 0.000 0.479 104 R N 1.519 121.837 120.500 -0.303 0.000 2.387 104 R HA 0.328 4.667 4.340 -0.001 0.000 0.314 104 R C -1.094 175.004 176.300 -0.336 0.000 0.958 104 R CA -0.603 55.399 56.100 -0.165 0.000 0.846 104 R CB 1.278 31.545 30.300 -0.056 0.000 1.147 104 R HN 0.484 nan 8.270 nan 0.000 0.447 105 Y N 0.638 120.974 120.300 0.060 0.000 2.330 105 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 105 Y C 0.633 176.476 175.900 -0.093 0.000 1.036 105 Y CA -0.438 57.643 58.100 -0.031 0.000 1.125 105 Y CB 2.056 40.477 38.460 -0.065 0.000 1.194 105 Y HN 0.358 nan 8.280 nan 0.000 0.469 106 T N 5.318 119.888 114.554 0.026 0.000 2.786 106 T HA 0.538 4.887 4.350 -0.001 0.000 0.283 106 T C -0.540 174.126 174.700 -0.057 0.000 0.992 106 T CA -0.478 61.605 62.100 -0.028 0.000 0.954 106 T CB 0.236 69.082 68.868 -0.036 0.000 0.934 106 T HN 0.327 nan 8.240 nan 0.000 0.440 107 I N 3.208 123.726 120.570 -0.088 0.000 2.339 107 I HA 0.568 4.738 4.170 -0.001 0.000 0.290 107 I C 0.283 176.356 176.117 -0.073 0.000 0.994 107 I CA -0.449 60.788 61.300 -0.105 0.000 1.191 107 I CB 1.404 39.315 38.000 -0.149 0.000 1.343 107 I HN 0.652 nan 8.210 nan 0.000 0.458 108 A N 5.638 128.427 122.820 -0.053 0.000 2.271 108 A HA 0.888 5.208 4.320 -0.001 0.000 0.317 108 A C -0.293 177.275 177.584 -0.027 0.000 1.245 108 A CA -0.462 51.550 52.037 -0.041 0.000 0.857 108 A CB 0.698 19.681 19.000 -0.028 0.000 1.175 108 A HN 0.745 nan 8.150 nan 0.000 0.512 109 A N 2.473 125.271 122.820 -0.037 0.000 2.342 109 A HA 0.716 5.036 4.320 -0.001 0.000 0.323 109 A C -0.600 176.980 177.584 -0.006 0.000 1.125 109 A CA -0.554 51.474 52.037 -0.015 0.000 0.785 109 A CB 0.713 19.673 19.000 -0.067 0.000 1.221 109 A HN 1.885 nan 8.150 nan 0.000 0.463 110 L N 1.231 122.486 121.223 0.053 0.000 2.343 110 L HA 0.789 5.129 4.340 -0.001 0.000 0.278 110 L C -1.237 175.719 176.870 0.143 0.000 0.996 110 L CA -0.324 54.558 54.840 0.070 0.000 0.831 110 L CB 1.029 43.127 42.059 0.065 0.000 1.232 110 L HN 0.525 nan 8.230 nan 0.000 0.413 111 L N 3.508 124.835 121.223 0.175 0.000 2.343 111 L HA 0.804 5.144 4.340 -0.001 0.000 0.275 111 L C -0.091 177.096 176.870 0.528 0.000 1.056 111 L CA -0.251 54.799 54.840 0.350 0.000 0.804 111 L CB 1.862 44.058 42.059 0.229 0.000 1.203 111 L HN 0.901 nan 8.230 nan 0.000 0.440 112 S N 1.274 117.271 115.700 0.495 0.000 2.543 112 S HA 0.275 4.744 4.470 -0.001 0.000 0.274 112 S C -2.238 172.277 174.600 -0.142 0.000 1.149 112 S CA -0.730 57.565 58.200 0.158 0.000 0.866 112 S CB 2.075 65.351 63.200 0.126 0.000 1.111 112 S HN 0.318 nan 8.310 nan 0.000 0.457 113 P HA -0.112 nan 4.420 nan 0.000 0.217 113 P C 0.140 177.257 177.300 -0.304 0.000 1.151 113 P CA 1.604 64.278 63.100 -0.711 0.000 0.849 113 P CB -0.004 31.382 31.700 -0.524 0.000 0.787 114 Y N -2.330 117.918 120.300 -0.087 0.000 2.557 114 Y HA 0.352 4.901 4.550 -0.001 0.000 0.247 114 Y C 0.548 176.496 175.900 0.079 0.000 1.164 114 Y CA -0.056 58.024 58.100 -0.032 0.000 1.218 114 Y CB 0.549 38.907 38.460 -0.169 0.000 1.210 114 Y HN -0.210 nan 8.280 nan 0.000 0.529 115 S N -0.367 115.511 115.700 0.297 0.000 2.579 115 S HA 0.671 5.141 4.470 -0.001 0.000 0.272 115 S C -1.849 172.938 174.600 0.311 0.000 1.141 115 S CA -0.733 57.625 58.200 0.263 0.000 0.843 115 S CB 2.231 65.510 63.200 0.131 0.000 1.122 115 S HN 0.163 nan 8.310 nan 0.000 0.468 116 Y N -1.287 119.061 120.300 0.080 0.000 2.558 116 Y HA 0.815 5.364 4.550 -0.001 0.000 0.333 116 Y C -1.195 174.711 175.900 0.011 0.000 1.125 116 Y CA -0.942 57.173 58.100 0.025 0.000 1.039 116 Y CB 0.570 38.987 38.460 -0.072 0.000 1.331 116 Y HN 0.490 nan 8.280 nan 0.000 0.456 117 S N 1.631 117.452 115.700 0.201 0.000 2.566 117 S HA 0.845 5.314 4.470 -0.001 0.000 0.298 117 S C -0.990 173.702 174.600 0.154 0.000 1.083 117 S CA -0.882 57.383 58.200 0.110 0.000 0.978 117 S CB 2.105 65.343 63.200 0.062 0.000 1.073 117 S HN 0.755 nan 8.310 nan 0.000 0.491 118 T N 1.954 116.576 114.554 0.113 0.000 2.900 118 T HA 0.782 5.132 4.350 -0.001 0.000 0.295 118 T C -1.037 173.684 174.700 0.036 0.000 1.044 118 T CA -0.467 61.681 62.100 0.080 0.000 0.995 118 T CB 1.784 70.709 68.868 0.097 0.000 1.072 118 T HN 0.646 nan 8.240 nan 0.000 0.473 119 T N 1.560 116.119 114.554 0.009 0.000 2.956 119 T HA 0.737 5.087 4.350 -0.001 0.000 0.312 119 T C -1.039 173.648 174.700 -0.023 0.000 1.151 119 T CA -0.716 61.384 62.100 -0.001 0.000 1.024 119 T CB 1.713 70.581 68.868 -0.000 0.000 1.140 119 T HN 0.767 nan 8.240 nan 0.000 0.473 120 A N 1.781 124.587 122.820 -0.022 0.000 2.337 120 A HA 0.840 5.160 4.320 -0.001 0.000 0.329 120 A C -0.777 176.805 177.584 -0.003 0.000 1.146 120 A CA -0.714 51.304 52.037 -0.032 0.000 0.800 120 A CB 1.201 20.175 19.000 -0.042 0.000 1.220 120 A HN 0.688 nan 8.150 nan 0.000 0.472 121 V N 3.385 123.296 119.914 -0.005 0.000 2.325 121 V HA 0.327 4.447 4.120 -0.001 0.000 0.280 121 V C -0.462 175.615 176.094 -0.027 0.000 1.016 121 V CA -0.373 61.919 62.300 -0.013 0.000 0.818 121 V CB 1.224 33.035 31.823 -0.021 0.000 1.019 121 V HN 0.679 nan 8.190 nan 0.000 0.434 122 V N 4.376 124.268 119.914 -0.037 0.000 2.532 122 V HA 0.644 4.764 4.120 -0.001 0.000 0.295 122 V C 0.362 176.372 176.094 -0.140 0.000 1.041 122 V CA -0.018 62.198 62.300 -0.139 0.000 0.926 122 V CB 2.183 33.939 31.823 -0.111 0.000 0.992 122 V HN 0.875 nan 8.190 nan 0.000 0.457 123 T N 3.096 117.531 114.554 -0.199 0.000 2.906 123 T HA 0.341 4.690 4.350 -0.001 0.000 0.295 123 T C -0.608 174.006 174.700 -0.143 0.000 1.061 123 T CA -0.580 61.440 62.100 -0.134 0.000 1.000 123 T CB 1.576 70.386 68.868 -0.097 0.000 1.103 123 T HN 0.620 nan 8.240 nan 0.000 0.486 124 N N 3.284 121.932 118.700 -0.087 0.000 2.420 124 N HA 0.384 5.124 4.740 -0.001 0.000 0.249 124 N C -1.960 173.521 175.510 -0.048 0.000 1.033 124 N CA -1.605 51.407 53.050 -0.064 0.000 0.944 124 N CB 0.467 38.929 38.487 -0.041 0.000 1.113 124 N HN 0.300 nan 8.380 nan 0.000 0.502 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 125 P CB 0.000 31.697 31.700 -0.005 0.000 0.726