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 3a4f_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGKLHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW 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 0.000 174.985 174.990 -0.008 0.000 1.270 10 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 10 C CB 0.000 27.751 27.740 0.019 0.000 2.134 11 P HA 0.171 nan 4.420 nan 0.000 0.240 11 P C -0.100 177.124 177.300 -0.127 0.000 1.190 11 P CA 0.383 63.480 63.100 -0.004 0.000 0.781 11 P CB 0.480 32.236 31.700 0.093 0.000 0.931 12 L N -0.096 120.962 121.223 -0.276 0.000 2.470 12 L HA 0.615 4.945 4.340 -0.017 0.000 0.268 12 L C -1.156 175.607 176.870 -0.179 0.000 0.964 12 L CA -0.654 53.993 54.840 -0.321 0.000 0.839 12 L CB 2.164 43.807 42.059 -0.693 0.000 1.276 12 L HN -0.244 nan 8.230 nan 0.000 0.403 13 M N 4.869 124.396 119.600 -0.122 0.000 2.518 13 M HA 0.665 5.135 4.480 -0.017 0.000 0.300 13 M C -1.866 174.353 176.300 -0.136 0.000 1.175 13 M CA -0.612 54.611 55.300 -0.128 0.000 0.890 13 M CB 2.371 34.919 32.600 -0.087 0.000 1.710 13 M HN 0.388 nan 8.290 nan 0.000 0.453 14 V N 3.403 123.214 119.914 -0.171 0.000 2.735 14 V HA 0.599 4.709 4.120 -0.017 0.000 0.310 14 V C -0.767 175.226 176.094 -0.169 0.000 1.061 14 V CA -0.833 61.380 62.300 -0.143 0.000 0.913 14 V CB 2.297 34.044 31.823 -0.126 0.000 1.005 14 V HN 0.848 nan 8.190 nan 0.000 0.428 15 K N 3.060 123.379 120.400 -0.135 0.000 2.482 15 K HA 0.811 5.121 4.320 -0.017 0.000 0.251 15 K C -1.994 174.534 176.600 -0.120 0.000 0.936 15 K CA -0.464 55.743 56.287 -0.133 0.000 0.791 15 K CB 2.257 34.693 32.500 -0.106 0.000 1.213 15 K HN 0.473 nan 8.250 nan 0.000 0.428 16 V N 5.277 125.106 119.914 -0.142 0.000 2.588 16 V HA 0.488 4.598 4.120 -0.017 0.000 0.304 16 V C -0.572 175.430 176.094 -0.154 0.000 1.042 16 V CA -0.903 61.298 62.300 -0.163 0.000 0.877 16 V CB 1.510 33.185 31.823 -0.247 0.000 0.996 16 V HN 0.707 nan 8.190 nan 0.000 0.425 17 L N 3.018 124.176 121.223 -0.108 0.000 2.330 17 L HA 0.665 4.995 4.340 -0.017 0.000 0.271 17 L C -0.754 176.091 176.870 -0.042 0.000 1.013 17 L CA -0.553 54.250 54.840 -0.062 0.000 0.816 17 L CB 2.175 44.228 42.059 -0.010 0.000 1.287 17 L HN 0.606 nan 8.230 nan 0.000 0.435 18 D N 1.122 121.528 120.400 0.011 0.000 2.414 18 D HA 0.371 5.001 4.640 -0.017 0.000 0.232 18 D C 0.337 176.755 176.300 0.197 0.000 1.070 18 D CA -0.395 53.682 54.000 0.128 0.000 0.839 18 D CB 2.225 43.113 40.800 0.147 0.000 1.079 18 D HN 0.586 nan 8.370 nan 0.000 0.521 19 A N 3.264 126.243 122.820 0.264 0.000 2.169 19 A HA 0.043 4.353 4.320 -0.017 0.000 0.212 19 A C 1.859 179.565 177.584 0.204 0.000 1.153 19 A CA 0.500 52.658 52.037 0.202 0.000 0.756 19 A CB 0.130 19.244 19.000 0.191 0.000 0.813 19 A HN 0.477 nan 8.150 nan 0.000 0.471 20 V N -0.647 119.445 119.914 0.296 0.000 2.500 20 V HA -0.073 4.037 4.120 -0.017 0.000 0.243 20 V C 2.415 178.620 176.094 0.186 0.000 1.039 20 V CA 1.814 64.253 62.300 0.232 0.000 1.053 20 V CB -0.514 31.491 31.823 0.304 0.000 0.695 20 V HN 0.498 nan 8.190 nan 0.000 0.463 21 R N -0.118 120.507 120.500 0.208 0.000 2.265 21 R HA 0.299 4.629 4.340 -0.017 0.000 0.194 21 R C 1.331 177.694 176.300 0.106 0.000 0.931 21 R CA 0.663 56.848 56.100 0.142 0.000 1.032 21 R CB 0.342 30.729 30.300 0.145 0.000 0.980 21 R HN 0.533 nan 8.270 nan 0.000 0.497 22 G N 1.558 110.425 108.800 0.111 0.000 2.289 22 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.280 22 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.280 22 G C -0.260 174.677 174.900 0.062 0.000 1.089 22 G CA 0.419 45.565 45.100 0.078 0.000 0.939 22 G HN 0.423 nan 8.290 nan 0.000 0.499 23 S N -1.432 114.308 115.700 0.065 0.000 2.607 23 S HA 0.891 5.351 4.470 -0.017 0.000 0.273 23 S C -3.024 171.589 174.600 0.022 0.000 1.148 23 S CA -1.392 56.835 58.200 0.045 0.000 0.833 23 S CB 3.068 66.302 63.200 0.057 0.000 1.130 23 S HN 0.165 nan 8.310 nan 0.000 0.470 24 P HA 0.297 nan 4.420 nan 0.000 0.267 24 P C -0.791 176.475 177.300 -0.056 0.000 1.200 24 P CA -0.020 63.058 63.100 -0.037 0.000 0.772 24 P CB 0.118 31.798 31.700 -0.033 0.000 0.855 25 A N 4.536 127.258 122.820 -0.163 0.000 2.343 25 A HA 0.388 4.698 4.320 -0.017 0.000 0.305 25 A C 0.278 177.724 177.584 -0.230 0.000 1.308 25 A CA -0.459 51.379 52.037 -0.332 0.000 0.949 25 A CB -0.609 17.918 19.000 -0.788 0.000 1.148 25 A HN 0.372 nan 8.150 nan 0.000 0.545 26 I N 2.194 122.744 120.570 -0.033 0.000 2.440 26 I HA 0.185 4.345 4.170 -0.017 0.000 0.294 26 I C 0.782 176.915 176.117 0.026 0.000 0.995 26 I CA -0.146 61.150 61.300 -0.007 0.000 1.306 26 I CB 0.851 38.869 38.000 0.029 0.000 1.407 26 I HN 0.870 nan 8.210 nan 0.000 0.501 27 N N 3.154 121.843 118.700 -0.019 0.000 2.776 27 N HA -0.151 4.579 4.740 -0.017 0.000 0.249 27 N C -0.924 174.583 175.510 -0.005 0.000 1.111 27 N CA 0.318 53.364 53.050 -0.007 0.000 0.711 27 N CB -0.909 37.589 38.487 0.018 0.000 1.065 27 N HN 0.348 nan 8.380 nan 0.000 0.556 28 V N 0.502 120.372 119.914 -0.073 0.000 2.461 28 V HA 0.644 4.755 4.120 -0.017 0.000 0.275 28 V C 1.133 177.174 176.094 -0.088 0.000 1.047 28 V CA -0.294 61.944 62.300 -0.103 0.000 0.955 28 V CB 1.127 32.789 31.823 -0.268 0.000 0.988 28 V HN 0.421 nan 8.190 nan 0.000 0.471 29 A N 5.321 128.117 122.820 -0.041 0.000 2.401 29 A HA 0.651 4.961 4.320 -0.017 0.000 0.259 29 A C -0.410 177.140 177.584 -0.056 0.000 1.103 29 A CA -0.237 51.770 52.037 -0.050 0.000 0.789 29 A CB 0.555 19.585 19.000 0.051 0.000 1.035 29 A HN 0.725 nan 8.150 nan 0.000 0.491 30 V N 3.884 123.695 119.914 -0.172 0.000 2.569 30 V HA 0.352 4.462 4.120 -0.017 0.000 0.301 30 V C -1.062 174.855 176.094 -0.295 0.000 1.044 30 V CA -0.473 61.744 62.300 -0.138 0.000 0.874 30 V CB 1.552 33.290 31.823 -0.142 0.000 1.002 30 V HN 1.011 nan 8.190 nan 0.000 0.424 31 H N 2.159 121.157 119.070 -0.119 0.000 2.495 31 H HA 0.774 5.320 4.556 -0.017 0.000 0.348 31 H C -0.597 174.540 175.328 -0.317 0.000 1.113 31 H CA -0.523 55.373 56.048 -0.254 0.000 1.195 31 H CB 2.129 31.763 29.762 -0.213 0.000 1.521 31 H HN 0.451 nan 8.280 nan 0.000 0.509 32 V N 4.095 123.814 119.914 -0.325 0.000 2.628 32 V HA 0.464 4.574 4.120 -0.017 0.000 0.306 32 V C -0.816 175.081 176.094 -0.329 0.000 1.045 32 V CA -0.731 61.496 62.300 -0.122 0.000 0.905 32 V CB 1.135 33.048 31.823 0.150 0.000 0.997 32 V HN 0.555 nan 8.190 nan 0.000 0.436 33 F N 2.175 122.240 119.950 0.191 0.000 2.588 33 F HA 0.703 5.219 4.527 -0.017 0.000 0.314 33 F C 0.035 175.971 175.800 0.226 0.000 1.069 33 F CA -0.764 57.376 58.000 0.233 0.000 0.931 33 F CB 2.057 41.135 39.000 0.129 0.000 1.260 33 F HN 0.300 nan 8.300 nan 0.000 0.465 34 R N 1.944 122.660 120.500 0.360 0.000 2.562 34 R HA 0.396 4.726 4.340 -0.017 0.000 0.298 34 R C -0.860 175.458 176.300 0.030 0.000 0.961 34 R CA -0.886 55.145 56.100 -0.116 0.000 0.881 34 R CB 1.543 31.602 30.300 -0.401 0.000 1.159 34 R HN 0.720 nan 8.270 nan 0.000 0.450 35 K N 2.558 122.813 120.400 -0.240 0.000 2.368 35 K HA 0.243 4.553 4.320 -0.017 0.000 0.282 35 K C -0.688 175.702 176.600 -0.351 0.000 1.035 35 K CA -0.059 55.888 56.287 -0.566 0.000 0.973 35 K CB 1.023 33.024 32.500 -0.832 0.000 0.957 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 3.099 125.748 122.820 -0.285 0.000 2.252 36 A HA 0.513 4.823 4.320 -0.017 0.000 0.305 36 A C 0.952 178.424 177.584 -0.187 0.000 1.097 36 A CA 0.145 52.077 52.037 -0.176 0.000 0.849 36 A CB 0.861 19.799 19.000 -0.103 0.000 1.142 36 A HN 0.902 nan 8.150 nan 0.000 0.499 37 A N 0.089 122.830 122.820 -0.131 0.000 2.019 37 A HA -0.113 4.197 4.320 -0.017 0.000 0.219 37 A C 1.350 178.862 177.584 -0.121 0.000 1.164 37 A CA 2.008 53.972 52.037 -0.120 0.000 0.644 37 A CB -0.646 18.304 19.000 -0.084 0.000 0.805 37 A HN 0.876 nan 8.150 nan 0.000 0.449 38 D N -1.878 118.453 120.400 -0.114 0.000 2.352 38 D HA -0.026 4.604 4.640 -0.017 0.000 0.232 38 D C -0.059 176.151 176.300 -0.151 0.000 1.055 38 D CA 0.792 54.727 54.000 -0.109 0.000 0.891 38 D CB -0.311 40.441 40.800 -0.080 0.000 0.897 38 D HN 0.343 nan 8.370 nan 0.000 0.529 39 D N -0.759 119.511 120.400 -0.217 0.000 2.876 39 D HA -0.139 4.491 4.640 -0.017 0.000 0.196 39 D C -0.231 175.837 176.300 -0.387 0.000 1.014 39 D CA 1.383 55.201 54.000 -0.304 0.000 1.012 39 D CB -1.714 38.953 40.800 -0.221 0.000 1.080 39 D HN 0.570 nan 8.370 nan 0.000 0.438 40 T N -2.646 111.728 114.554 -0.300 0.000 2.899 40 T HA 0.483 4.823 4.350 -0.017 0.000 0.284 40 T C 0.299 174.790 174.700 -0.348 0.000 1.004 40 T CA -0.609 61.327 62.100 -0.273 0.000 1.043 40 T CB 1.055 69.863 68.868 -0.099 0.000 1.013 40 T HN 0.142 nan 8.240 nan 0.000 0.518 41 W N 1.415 122.667 121.300 -0.080 0.000 2.335 41 W HA 0.365 5.015 4.660 -0.017 0.000 0.306 41 W C 0.521 177.086 176.519 0.078 0.000 1.216 41 W CA -0.725 56.589 57.345 -0.052 0.000 1.237 41 W CB 0.677 29.993 29.460 -0.241 0.000 1.243 41 W HN 0.545 nan 8.180 nan 0.000 0.493 42 E N 4.545 124.993 120.200 0.414 0.000 2.175 42 E HA 0.261 4.601 4.350 -0.017 0.000 0.278 42 E C -2.296 174.611 176.600 0.511 0.000 0.969 42 E CA -2.176 54.446 56.400 0.370 0.000 0.796 42 E CB 1.061 30.889 29.700 0.214 0.000 1.104 42 E HN -0.029 nan 8.360 nan 0.000 0.395 43 P HA -0.101 nan 4.420 nan 0.000 0.261 43 P C -0.496 176.901 177.300 0.162 0.000 1.173 43 P CA 0.591 63.781 63.100 0.150 0.000 0.760 43 P CB 0.187 31.959 31.700 0.120 0.000 0.783 44 F N 3.398 123.290 119.950 -0.096 0.000 2.581 44 F HA 0.584 5.101 4.527 -0.016 0.000 0.278 44 F C 0.099 175.881 175.800 -0.031 0.000 1.000 44 F CA 0.602 58.611 58.000 0.015 0.000 1.230 44 F CB 0.426 39.516 39.000 0.151 0.000 1.008 44 F HN 0.385 nan 8.300 nan 0.000 0.695 45 A N -0.280 122.470 122.820 -0.116 0.000 2.586 45 A HA 0.688 4.998 4.320 -0.017 0.000 0.291 45 A C -1.095 176.368 177.584 -0.201 0.000 1.062 45 A CA 0.087 52.003 52.037 -0.202 0.000 0.666 45 A CB 0.620 19.519 19.000 -0.168 0.000 1.281 45 A HN 0.630 nan 8.150 nan 0.000 0.421 46 S N -1.023 114.542 115.700 -0.225 0.000 2.615 46 S HA 0.956 5.416 4.470 -0.017 0.000 0.268 46 S C -0.258 174.184 174.600 -0.264 0.000 1.146 46 S CA 0.054 58.061 58.200 -0.322 0.000 0.818 46 S CB 0.925 63.835 63.200 -0.484 0.000 1.111 46 S HN 2.725 nan 8.310 nan 0.000 0.465 47 G N 0.125 108.750 108.800 -0.290 0.000 2.430 47 G HA2 0.567 4.517 3.960 -0.017 0.000 0.300 47 G HA3 0.567 4.517 3.960 -0.017 0.000 0.300 47 G C -2.391 172.398 174.900 -0.186 0.000 1.330 47 G CA -0.924 44.057 45.100 -0.197 0.000 0.813 47 G HN 0.719 nan 8.290 nan 0.000 0.487 48 K N 0.684 121.006 120.400 -0.130 0.000 2.324 48 K HA 0.586 4.896 4.320 -0.017 0.000 0.253 48 K C 0.189 176.728 176.600 -0.102 0.000 0.932 48 K CA -0.623 55.600 56.287 -0.107 0.000 0.799 48 K CB 1.956 34.412 32.500 -0.074 0.000 1.154 48 K HN 0.797 nan 8.250 nan 0.000 0.425 49 T N -0.507 113.979 114.554 -0.114 0.000 2.932 49 T HA 0.028 4.368 4.350 -0.017 0.000 0.312 49 T C 0.824 175.474 174.700 -0.083 0.000 1.071 49 T CA -0.647 61.382 62.100 -0.119 0.000 1.128 49 T CB 0.712 69.492 68.868 -0.148 0.000 0.984 49 T HN 0.582 nan 8.240 nan 0.000 0.549 50 S N 1.822 117.479 115.700 -0.073 0.000 2.625 50 S HA 0.185 4.645 4.470 -0.017 0.000 0.262 50 S C 1.179 175.759 174.600 -0.033 0.000 1.223 50 S CA -0.817 57.360 58.200 -0.039 0.000 0.993 50 S CB 0.291 63.483 63.200 -0.014 0.000 1.051 50 S HN 0.765 nan 8.310 nan 0.000 0.562 51 E N 0.683 120.874 120.200 -0.016 0.000 2.265 51 E HA -0.099 4.241 4.350 -0.017 0.000 0.196 51 E C 1.678 178.270 176.600 -0.012 0.000 0.996 51 E CA 1.391 57.785 56.400 -0.010 0.000 0.832 51 E CB -0.287 29.412 29.700 -0.002 0.000 0.756 51 E HN 0.765 nan 8.360 nan 0.000 0.491 52 S N -1.120 114.571 115.700 -0.014 0.000 2.597 52 S HA 0.298 4.758 4.470 -0.017 0.000 0.224 52 S C 1.320 175.893 174.600 -0.045 0.000 0.955 52 S CA 0.313 58.503 58.200 -0.017 0.000 0.933 52 S CB 0.618 63.819 63.200 0.002 0.000 0.788 52 S HN 0.266 nan 8.310 nan 0.000 0.488 53 G N 0.823 109.582 108.800 -0.068 0.000 2.143 53 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.249 53 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.249 53 G C -0.176 174.643 174.900 -0.135 0.000 0.981 53 G CA 0.159 45.195 45.100 -0.107 0.000 0.665 53 G HN 0.600 nan 8.290 nan 0.000 0.528 54 K N -0.783 119.531 120.400 -0.144 0.000 2.208 54 K HA 0.776 5.086 4.320 -0.017 0.000 0.247 54 K C -0.960 175.477 176.600 -0.272 0.000 0.953 54 K CA -1.124 55.017 56.287 -0.245 0.000 0.837 54 K CB 2.238 34.544 32.500 -0.323 0.000 1.131 54 K HN 0.162 nan 8.250 nan 0.000 0.431 55 L N 2.841 123.859 121.223 -0.341 0.000 2.415 55 L HA 0.337 4.667 4.340 -0.017 0.000 0.268 55 L C -1.264 175.415 176.870 -0.318 0.000 0.984 55 L CA -0.233 54.451 54.840 -0.259 0.000 0.853 55 L CB 0.723 42.670 42.059 -0.185 0.000 1.215 55 L HN 0.626 nan 8.230 nan 0.000 0.419 56 H N 3.234 122.259 119.070 -0.075 0.000 2.544 56 H HA 0.619 5.165 4.556 -0.016 0.000 0.342 56 H C 0.833 176.113 175.328 -0.079 0.000 1.185 56 H CA 0.130 56.134 56.048 -0.073 0.000 1.264 56 H CB 1.907 31.633 29.762 -0.059 0.000 1.607 56 H HN 0.791 nan 8.280 nan 0.000 0.550 57 G N 1.029 109.863 108.800 0.057 0.000 2.136 57 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.242 57 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.242 57 G C 1.131 175.999 174.900 -0.054 0.000 0.989 57 G CA 0.488 45.585 45.100 -0.005 0.000 0.682 57 G HN 0.542 nan 8.290 nan 0.000 0.522 58 L N -0.041 121.137 121.223 -0.075 0.000 2.046 58 L HA 0.102 4.432 4.340 -0.017 0.000 0.208 58 L C 1.920 178.720 176.870 -0.116 0.000 1.077 58 L CA 2.166 56.944 54.840 -0.103 0.000 0.747 58 L CB -0.413 41.583 42.059 -0.105 0.000 0.896 58 L HN 0.610 nan 8.230 nan 0.000 0.432 59 T N -4.364 110.133 114.554 -0.095 0.000 2.618 59 T HA 0.498 4.838 4.350 -0.017 0.000 0.293 59 T C -0.400 174.288 174.700 -0.019 0.000 1.093 59 T CA -0.375 61.687 62.100 -0.063 0.000 1.061 59 T CB 1.667 70.585 68.868 0.084 0.000 1.498 59 T HN 0.073 nan 8.240 nan 0.000 0.494 60 T N -1.976 112.607 114.554 0.049 0.000 2.916 60 T HA 0.536 4.876 4.350 -0.017 0.000 0.292 60 T C 0.711 175.498 174.700 0.145 0.000 1.064 60 T CA -0.875 61.264 62.100 0.065 0.000 1.011 60 T CB 2.038 70.936 68.868 0.050 0.000 1.152 60 T HN 0.601 nan 8.240 nan 0.000 0.510 61 E N 0.386 120.664 120.200 0.131 0.000 2.097 61 E HA -0.255 4.085 4.350 -0.017 0.000 0.196 61 E C 1.874 178.584 176.600 0.184 0.000 1.000 61 E CA 1.734 58.239 56.400 0.175 0.000 0.804 61 E CB -0.057 29.716 29.700 0.121 0.000 0.740 61 E HN 0.896 nan 8.360 nan 0.000 0.454 62 E N 1.037 121.318 120.200 0.135 0.000 2.085 62 E HA -0.251 4.089 4.350 -0.017 0.000 0.194 62 E C 1.640 178.338 176.600 0.165 0.000 0.994 62 E CA 1.469 57.942 56.400 0.122 0.000 0.801 62 E CB 0.084 29.834 29.700 0.083 0.000 0.743 62 E HN 0.280 nan 8.360 nan 0.000 0.453 63 E N -0.584 119.744 120.200 0.213 0.000 2.230 63 E HA -0.051 4.289 4.350 -0.017 0.000 0.192 63 E C 0.123 177.029 176.600 0.509 0.000 0.987 63 E CA -0.004 56.578 56.400 0.304 0.000 0.841 63 E CB 0.038 29.872 29.700 0.224 0.000 0.783 63 E HN 0.164 nan 8.360 nan 0.000 0.481 64 F N 2.878 122.998 119.950 0.284 0.000 2.626 64 F HA 0.116 4.632 4.527 -0.017 0.000 0.353 64 F C 0.165 176.054 175.800 0.149 0.000 1.230 64 F CA -1.328 56.807 58.000 0.225 0.000 1.298 64 F CB -0.294 38.765 39.000 0.098 0.000 1.670 64 F HN -0.301 nan 8.300 nan 0.000 0.633 65 V N 0.714 120.653 119.914 0.042 0.000 3.170 65 V HA 0.382 4.492 4.120 -0.017 0.000 0.309 65 V C 0.479 176.480 176.094 -0.155 0.000 1.071 65 V CA -1.173 61.102 62.300 -0.042 0.000 1.063 65 V CB 0.674 32.509 31.823 0.020 0.000 1.123 65 V HN 0.448 nan 8.190 nan 0.000 0.464 66 E N 0.802 120.937 120.200 -0.108 0.000 2.467 66 E HA 0.459 4.799 4.350 -0.017 0.000 0.264 66 E C 0.341 176.868 176.600 -0.122 0.000 1.020 66 E CA 1.039 57.376 56.400 -0.105 0.000 0.945 66 E CB 0.546 30.216 29.700 -0.050 0.000 0.942 66 E HN 1.209 nan 8.360 nan 0.000 0.449 67 G N 1.236 109.954 108.800 -0.136 0.000 2.313 67 G HA2 0.250 4.200 3.960 -0.017 0.000 0.296 67 G HA3 0.250 4.200 3.960 -0.017 0.000 0.296 67 G C -1.386 173.322 174.900 -0.321 0.000 1.356 67 G CA -1.040 43.880 45.100 -0.299 0.000 0.833 67 G HN 0.379 nan 8.290 nan 0.000 0.552 68 I N 0.496 120.810 120.570 -0.426 0.000 2.359 68 I HA 0.509 4.669 4.170 -0.017 0.000 0.294 68 I C -0.889 174.973 176.117 -0.425 0.000 0.987 68 I CA -0.669 60.458 61.300 -0.288 0.000 1.225 68 I CB 1.495 39.401 38.000 -0.156 0.000 1.366 68 I HN 0.412 nan 8.210 nan 0.000 0.466 69 Y N 4.362 124.443 120.300 -0.364 0.000 2.524 69 Y HA 0.501 5.040 4.550 -0.017 0.000 0.344 69 Y C -0.133 175.565 175.900 -0.337 0.000 1.012 69 Y CA -0.862 57.030 58.100 -0.345 0.000 1.068 69 Y CB 2.124 40.149 38.460 -0.725 0.000 1.249 69 Y HN 0.404 nan 8.280 nan 0.000 0.468 70 K N 1.495 121.827 120.400 -0.113 0.000 2.397 70 K HA 0.757 5.067 4.320 -0.017 0.000 0.253 70 K C -2.111 174.512 176.600 0.038 0.000 0.932 70 K CA -0.625 55.511 56.287 -0.251 0.000 0.795 70 K CB 1.492 33.386 32.500 -1.010 0.000 1.159 70 K HN 0.509 nan 8.250 nan 0.000 0.424 71 V N 4.239 124.216 119.914 0.104 0.000 2.357 71 V HA 0.292 4.402 4.120 -0.017 0.000 0.284 71 V C -0.664 175.466 176.094 0.059 0.000 1.018 71 V CA -0.675 61.697 62.300 0.120 0.000 0.841 71 V CB 1.363 33.280 31.823 0.157 0.000 0.991 71 V HN 0.814 nan 8.190 nan 0.000 0.437 72 E N 5.309 125.547 120.200 0.063 0.000 2.151 72 E HA 0.551 4.891 4.350 -0.017 0.000 0.275 72 E C -1.057 175.544 176.600 0.002 0.000 0.936 72 E CA -0.527 55.861 56.400 -0.020 0.000 0.777 72 E CB 2.663 32.295 29.700 -0.113 0.000 1.108 72 E HN 0.535 nan 8.360 nan 0.000 0.401 73 I N 2.781 123.336 120.570 -0.025 0.000 2.355 73 I HA 0.106 4.266 4.170 -0.017 0.000 0.288 73 I C -0.422 175.693 176.117 -0.003 0.000 0.999 73 I CA -0.759 60.512 61.300 -0.047 0.000 1.163 73 I CB 1.237 39.163 38.000 -0.123 0.000 1.316 73 I HN 0.295 nan 8.210 nan 0.000 0.454 74 D N 5.183 125.600 120.400 0.029 0.000 2.600 74 D HA -0.003 4.628 4.640 -0.017 0.000 0.226 74 D C 1.703 178.036 176.300 0.055 0.000 1.119 74 D CA 0.112 54.157 54.000 0.076 0.000 1.051 74 D CB 0.359 41.218 40.800 0.098 0.000 1.106 74 D HN 0.616 nan 8.370 nan 0.000 0.491 75 T N -1.888 112.698 114.554 0.054 0.000 2.867 75 T HA -0.200 4.140 4.350 -0.017 0.000 0.268 75 T C 1.751 176.584 174.700 0.222 0.000 1.057 75 T CA 0.689 62.831 62.100 0.070 0.000 1.136 75 T CB 0.193 69.144 68.868 0.139 0.000 0.874 75 T HN 0.215 nan 8.240 nan 0.000 0.466 76 K N 1.090 121.626 120.400 0.227 0.000 2.026 76 K HA -0.091 4.220 4.320 -0.017 0.000 0.208 76 K C 2.570 179.284 176.600 0.189 0.000 1.048 76 K CA 1.611 58.039 56.287 0.236 0.000 0.929 76 K CB -0.356 32.223 32.500 0.133 0.000 0.713 76 K HN 0.349 nan 8.250 nan 0.000 0.439 77 S N 0.050 115.828 115.700 0.130 0.000 2.399 77 S HA -0.161 4.299 4.470 -0.017 0.000 0.231 77 S C 1.554 176.199 174.600 0.074 0.000 1.022 77 S CA 1.134 59.389 58.200 0.092 0.000 0.983 77 S CB -0.464 62.781 63.200 0.075 0.000 0.803 77 S HN 0.420 nan 8.310 nan 0.000 0.480 78 Y N 1.087 121.340 120.300 -0.079 0.000 2.097 78 Y HA -0.233 4.307 4.550 -0.018 0.000 0.282 78 Y C 1.859 177.646 175.900 -0.187 0.000 1.152 78 Y CA 1.445 59.415 58.100 -0.216 0.000 1.136 78 Y CB -0.650 37.554 38.460 -0.427 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.853 122.155 121.300 0.005 0.000 2.363 79 W HA -0.142 4.510 4.660 -0.013 0.000 0.296 79 W C 2.374 178.840 176.519 -0.089 0.000 1.212 79 W CA 1.265 58.564 57.345 -0.077 0.000 1.260 79 W CB -0.181 29.322 29.460 0.071 0.000 1.131 79 W HN -0.073 nan 8.180 nan 0.000 0.530 80 K N 0.141 120.645 120.400 0.172 0.000 2.097 80 K HA -0.098 4.212 4.320 -0.017 0.000 0.206 80 K C 2.242 178.854 176.600 0.020 0.000 1.049 80 K CA 1.324 57.665 56.287 0.090 0.000 0.933 80 K CB -0.571 31.977 32.500 0.079 0.000 0.717 80 K HN 0.127 nan 8.250 nan 0.000 0.442 81 A N 1.474 124.270 122.820 -0.040 0.000 1.972 81 A HA -0.083 4.228 4.320 -0.017 0.000 0.219 81 A C 1.914 179.444 177.584 -0.090 0.000 1.169 81 A CA 1.078 53.074 52.037 -0.068 0.000 0.635 81 A CB -0.484 18.458 19.000 -0.096 0.000 0.810 81 A HN 0.178 nan 8.150 nan 0.000 0.446 82 L N -0.766 120.376 121.223 -0.135 0.000 2.627 82 L HA 0.170 4.500 4.340 -0.017 0.000 0.233 82 L C 1.559 178.442 176.870 0.022 0.000 1.144 82 L CA 0.391 55.187 54.840 -0.073 0.000 0.892 82 L CB -0.523 41.472 42.059 -0.106 0.000 1.039 82 L HN 0.545 nan 8.230 nan 0.000 0.442 83 G N 1.238 110.058 108.800 0.034 0.000 2.198 83 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.260 83 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.260 83 G C -0.017 174.928 174.900 0.075 0.000 1.025 83 G CA 0.169 45.298 45.100 0.049 0.000 0.769 83 G HN 0.355 nan 8.290 nan 0.000 0.507 84 I N 0.363 121.008 120.570 0.125 0.000 2.509 84 I HA 0.453 4.613 4.170 -0.017 0.000 0.293 84 I C 0.531 176.708 176.117 0.099 0.000 1.020 84 I CA -0.762 60.607 61.300 0.114 0.000 1.088 84 I CB 2.133 40.236 38.000 0.173 0.000 1.267 84 I HN 0.093 nan 8.210 nan 0.000 0.430 85 S N 7.720 123.453 115.700 0.054 0.000 2.448 85 S HA 0.439 4.899 4.470 -0.017 0.000 0.279 85 S C -2.253 172.367 174.600 0.033 0.000 1.195 85 S CA -1.018 57.223 58.200 0.069 0.000 1.051 85 S CB 0.197 63.452 63.200 0.092 0.000 0.948 85 S HN 0.355 nan 8.310 nan 0.000 0.493 86 P HA 0.376 nan 4.420 nan 0.000 0.288 86 P C 0.071 177.211 177.300 -0.266 0.000 1.297 86 P CA -0.746 62.269 63.100 -0.142 0.000 0.864 86 P CB 0.876 32.622 31.700 0.077 0.000 1.237 87 F N 0.021 119.576 119.950 -0.658 0.000 2.315 87 F HA 0.196 4.722 4.527 -0.002 0.000 0.284 87 F C 0.796 176.326 175.800 -0.451 0.000 1.049 87 F CA 0.767 58.277 58.000 -0.817 0.000 1.323 87 F CB -0.571 37.608 39.000 -1.368 0.000 1.113 87 F HN 0.245 nan 8.300 nan 0.000 0.544 88 H N 0.787 119.762 119.070 -0.158 0.000 2.551 88 H HA 0.179 4.723 4.556 -0.020 0.000 0.358 88 H C 1.258 176.484 175.328 -0.171 0.000 1.151 88 H CA 0.005 55.943 56.048 -0.184 0.000 1.374 88 H CB 0.644 30.474 29.762 0.114 0.000 1.473 88 H HN 0.075 nan 8.280 nan 0.000 0.574 89 E N 1.288 121.407 120.200 -0.136 0.000 2.072 89 E HA -0.081 4.260 4.350 -0.017 0.000 0.191 89 E C 0.347 176.941 176.600 -0.011 0.000 0.985 89 E CA 1.274 57.603 56.400 -0.119 0.000 0.801 89 E CB 0.104 29.682 29.700 -0.204 0.000 0.750 89 E HN 0.776 nan 8.360 nan 0.000 0.452 90 H N -3.213 115.890 119.070 0.055 0.000 2.950 90 H HA 0.633 5.180 4.556 -0.015 0.000 0.307 90 H C -1.344 173.923 175.328 -0.101 0.000 1.403 90 H CA -0.760 55.282 56.048 -0.010 0.000 1.145 90 H CB 0.865 30.614 29.762 -0.022 0.000 1.844 90 H HN -0.026 nan 8.280 nan 0.000 0.515 91 A N 0.853 123.611 122.820 -0.105 0.000 2.305 91 A HA 0.469 4.779 4.320 -0.017 0.000 0.322 91 A C -0.326 177.236 177.584 -0.037 0.000 1.187 91 A CA -0.537 51.225 52.037 -0.459 0.000 0.825 91 A CB 1.087 19.388 19.000 -1.165 0.000 1.164 91 A HN 0.691 nan 8.150 nan 0.000 0.498 92 E N 1.691 121.939 120.200 0.080 0.000 2.246 92 E HA 0.556 4.896 4.350 -0.017 0.000 0.266 92 E C -1.842 174.833 176.600 0.125 0.000 0.880 92 E CA -0.460 56.014 56.400 0.123 0.000 0.762 92 E CB 1.813 31.624 29.700 0.185 0.000 1.180 92 E HN 0.394 nan 8.360 nan 0.000 0.416 93 V N 4.792 124.776 119.914 0.116 0.000 2.407 93 V HA 0.405 4.515 4.120 -0.017 0.000 0.291 93 V C -0.590 175.652 176.094 0.247 0.000 1.018 93 V CA -0.758 61.655 62.300 0.189 0.000 0.842 93 V CB 1.619 33.551 31.823 0.182 0.000 0.996 93 V HN 0.487 nan 8.190 nan 0.000 0.426 94 V N 6.642 126.708 119.914 0.253 0.000 2.487 94 V HA 0.755 4.865 4.120 -0.017 0.000 0.298 94 V C -0.585 175.708 176.094 0.330 0.000 1.028 94 V CA -0.514 61.907 62.300 0.202 0.000 0.860 94 V CB 1.380 33.290 31.823 0.145 0.000 0.991 94 V HN 0.843 nan 8.190 nan 0.000 0.427 95 F N 1.054 121.102 119.950 0.162 0.000 2.713 95 F HA 0.735 5.251 4.527 -0.017 0.000 0.311 95 F C -0.521 175.372 175.800 0.154 0.000 1.141 95 F CA -0.896 57.190 58.000 0.143 0.000 0.939 95 F CB 1.385 40.461 39.000 0.126 0.000 1.325 95 F HN 0.224 nan 8.300 nan 0.000 0.453 96 T N 2.057 116.743 114.554 0.220 0.000 2.767 96 T HA 0.688 5.028 4.350 -0.017 0.000 0.288 96 T C -0.071 174.766 174.700 0.229 0.000 0.963 96 T CA -0.166 61.998 62.100 0.105 0.000 1.019 96 T CB 1.119 70.043 68.868 0.093 0.000 0.923 96 T HN 0.901 nan 8.240 nan 0.000 0.468 97 A N 4.308 127.174 122.820 0.077 0.000 2.320 97 A HA 0.558 4.868 4.320 -0.017 0.000 0.287 97 A C 0.094 177.717 177.584 0.066 0.000 1.181 97 A CA -0.631 51.407 52.037 0.002 0.000 0.831 97 A CB 0.020 18.727 19.000 -0.490 0.000 1.102 97 A HN 0.911 nan 8.150 nan 0.000 0.513 98 N N 1.456 120.281 118.700 0.207 0.000 2.314 98 N HA 0.284 5.014 4.740 -0.017 0.000 0.294 98 N C -0.549 175.051 175.510 0.151 0.000 1.029 98 N CA -0.727 52.408 53.050 0.141 0.000 0.845 98 N CB 1.750 40.323 38.487 0.143 0.000 1.321 98 N HN 0.586 nan 8.380 nan 0.000 0.481 99 D N 0.256 120.711 120.400 0.091 0.000 2.269 99 D HA -0.080 4.551 4.640 -0.017 0.000 0.208 99 D C 1.289 177.632 176.300 0.072 0.000 0.963 99 D CA 0.954 55.007 54.000 0.088 0.000 0.864 99 D CB 0.103 40.938 40.800 0.060 0.000 0.936 99 D HN 0.385 nan 8.370 nan 0.000 0.505 100 S N 0.457 116.195 115.700 0.063 0.000 2.404 100 S HA -0.131 4.329 4.470 -0.017 0.000 0.230 100 S C 1.512 176.136 174.600 0.040 0.000 1.046 100 S CA 1.356 59.584 58.200 0.048 0.000 1.135 100 S CB -0.952 62.275 63.200 0.046 0.000 1.056 100 S HN 0.409 nan 8.310 nan 0.000 0.426 101 G N 2.554 111.382 108.800 0.047 0.000 2.712 101 G HA2 0.352 4.302 3.960 -0.017 0.000 0.258 101 G HA3 0.352 4.302 3.960 -0.017 0.000 0.258 101 G C -2.267 172.613 174.900 -0.034 0.000 1.241 101 G CA -0.895 44.209 45.100 0.006 0.000 0.923 101 G HN 0.215 nan 8.290 nan 0.000 0.548 102 P HA 0.117 nan 4.420 nan 0.000 0.276 102 P C 0.686 177.895 177.300 -0.152 0.000 1.264 102 P CA -0.030 63.005 63.100 -0.107 0.000 0.815 102 P CB 0.510 32.133 31.700 -0.128 0.000 1.121 103 R N -1.323 119.108 120.500 -0.115 0.000 2.316 103 R HA 0.205 4.536 4.340 -0.017 0.000 0.201 103 R C 0.268 176.569 176.300 0.001 0.000 0.888 103 R CA 0.258 56.349 56.100 -0.016 0.000 1.041 103 R CB 0.468 30.779 30.300 0.018 0.000 1.115 103 R HN 0.288 nan 8.270 nan 0.000 0.559 104 R N -0.267 120.172 120.500 -0.102 0.000 2.562 104 R HA 0.308 4.638 4.340 -0.017 0.000 0.298 104 R C -1.575 174.624 176.300 -0.168 0.000 0.961 104 R CA -0.601 55.476 56.100 -0.038 0.000 0.881 104 R CB 1.655 31.939 30.300 -0.026 0.000 1.159 104 R HN -0.028 nan 8.270 nan 0.000 0.450 105 Y N 0.660 120.934 120.300 -0.043 0.000 2.334 105 Y HA 0.303 4.842 4.550 -0.017 0.000 0.336 105 Y C 0.051 175.870 175.900 -0.134 0.000 0.960 105 Y CA -0.534 57.509 58.100 -0.094 0.000 1.164 105 Y CB 2.305 40.708 38.460 -0.096 0.000 1.155 105 Y HN 0.429 nan 8.280 nan 0.000 0.478 106 T N 5.402 119.949 114.554 -0.011 0.000 2.770 106 T HA 0.442 4.782 4.350 -0.017 0.000 0.283 106 T C -0.347 174.313 174.700 -0.067 0.000 0.988 106 T CA -0.539 61.532 62.100 -0.047 0.000 0.957 106 T CB 0.399 69.237 68.868 -0.049 0.000 0.930 106 T HN 0.238 nan 8.240 nan 0.000 0.443 107 I N 3.517 124.037 120.570 -0.084 0.000 2.304 107 I HA 0.517 4.677 4.170 -0.017 0.000 0.291 107 I C 0.553 176.630 176.117 -0.066 0.000 1.018 107 I CA -0.997 60.252 61.300 -0.085 0.000 1.260 107 I CB 0.237 38.187 38.000 -0.083 0.000 1.390 107 I HN 0.650 nan 8.210 nan 0.000 0.475 108 A N 5.685 128.477 122.820 -0.047 0.000 2.324 108 A HA 0.939 5.249 4.320 -0.017 0.000 0.330 108 A C -0.325 177.248 177.584 -0.018 0.000 1.165 108 A CA -0.455 51.557 52.037 -0.041 0.000 0.813 108 A CB 1.401 20.383 19.000 -0.030 0.000 1.197 108 A HN 0.813 nan 8.150 nan 0.000 0.484 109 A N 1.053 123.857 122.820 -0.027 0.000 2.475 109 A HA 0.715 5.025 4.320 -0.017 0.000 0.301 109 A C -1.528 176.063 177.584 0.011 0.000 1.059 109 A CA -0.429 51.612 52.037 0.007 0.000 0.710 109 A CB 1.420 20.396 19.000 -0.040 0.000 1.288 109 A HN 1.697 nan 8.150 nan 0.000 0.408 110 L N 2.399 123.668 121.223 0.076 0.000 2.372 110 L HA 0.689 5.019 4.340 -0.017 0.000 0.274 110 L C -1.486 175.488 176.870 0.174 0.000 0.988 110 L CA -0.234 54.662 54.840 0.092 0.000 0.833 110 L CB 1.055 43.169 42.059 0.092 0.000 1.236 110 L HN 0.610 nan 8.230 nan 0.000 0.410 111 L N 4.265 125.607 121.223 0.199 0.000 2.307 111 L HA 0.700 5.030 4.340 -0.017 0.000 0.284 111 L C 0.005 177.226 176.870 0.585 0.000 1.023 111 L CA -0.360 54.713 54.840 0.389 0.000 0.810 111 L CB 1.745 43.987 42.059 0.304 0.000 1.231 111 L HN 0.624 nan 8.230 nan 0.000 0.423 112 S N 2.161 118.169 115.700 0.514 0.000 2.677 112 S HA 0.475 4.935 4.470 -0.017 0.000 0.304 112 S C -2.041 172.566 174.600 0.013 0.000 1.108 112 S CA -1.053 57.318 58.200 0.285 0.000 0.944 112 S CB 2.309 65.602 63.200 0.155 0.000 1.127 112 S HN 0.365 nan 8.310 nan 0.000 0.511 113 P HA 0.000 nan 4.420 nan 0.000 0.217 113 P C 0.062 177.318 177.300 -0.074 0.000 1.150 113 P CA 1.228 63.906 63.100 -0.704 0.000 0.832 113 P CB 0.077 31.452 31.700 -0.541 0.000 0.787 114 Y N -1.907 118.368 120.300 -0.042 0.000 2.636 114 Y HA 0.460 4.997 4.550 -0.020 0.000 0.260 114 Y C 0.556 176.546 175.900 0.150 0.000 1.177 114 Y CA -0.125 57.993 58.100 0.030 0.000 1.209 114 Y CB 0.502 38.878 38.460 -0.140 0.000 1.166 114 Y HN -0.192 nan 8.280 nan 0.000 0.531 115 S N 0.113 116.021 115.700 0.348 0.000 2.535 115 S HA 0.630 5.090 4.470 -0.017 0.000 0.272 115 S C -1.671 173.076 174.600 0.245 0.000 1.149 115 S CA -0.510 57.824 58.200 0.223 0.000 0.888 115 S CB 0.657 63.924 63.200 0.113 0.000 1.110 115 S HN 0.196 nan 8.310 nan 0.000 0.463 116 Y N 0.402 120.733 120.300 0.051 0.000 2.625 116 Y HA 0.853 5.399 4.550 -0.007 0.000 0.338 116 Y C -0.613 175.298 175.900 0.018 0.000 1.123 116 Y CA -0.860 57.261 58.100 0.035 0.000 1.046 116 Y CB 1.014 39.468 38.460 -0.009 0.000 1.299 116 Y HN 0.642 nan 8.280 nan 0.000 0.464 117 S N 0.674 116.502 115.700 0.213 0.000 2.542 117 S HA 0.796 5.256 4.470 -0.017 0.000 0.293 117 S C -1.162 173.563 174.600 0.209 0.000 1.089 117 S CA -0.319 57.955 58.200 0.123 0.000 0.961 117 S CB 1.999 65.232 63.200 0.055 0.000 1.062 117 S HN 1.147 nan 8.310 nan 0.000 0.483 118 T N 1.342 115.993 114.554 0.161 0.000 2.893 118 T HA 0.734 5.074 4.350 -0.017 0.000 0.293 118 T C -1.305 173.434 174.700 0.065 0.000 1.027 118 T CA -0.231 61.943 62.100 0.124 0.000 0.988 118 T CB 1.691 70.655 68.868 0.160 0.000 1.043 118 T HN 0.808 nan 8.240 nan 0.000 0.461 119 T N 2.738 117.310 114.554 0.030 0.000 2.912 119 T HA 0.729 5.069 4.350 -0.017 0.000 0.299 119 T C -0.808 173.880 174.700 -0.020 0.000 1.052 119 T CA -0.629 61.476 62.100 0.008 0.000 0.996 119 T CB 1.557 70.427 68.868 0.005 0.000 1.070 119 T HN 0.866 nan 8.240 nan 0.000 0.465 120 A N 2.436 125.237 122.820 -0.032 0.000 2.260 120 A HA 0.691 5.001 4.320 -0.017 0.000 0.314 120 A C -0.282 177.270 177.584 -0.054 0.000 1.257 120 A CA -0.563 51.435 52.037 -0.064 0.000 0.871 120 A CB 0.306 19.260 19.000 -0.077 0.000 1.166 120 A HN 0.690 nan 8.150 nan 0.000 0.522 121 V N 3.996 123.874 119.914 -0.061 0.000 2.328 121 V HA 0.345 4.455 4.120 -0.017 0.000 0.278 121 V C -0.290 175.742 176.094 -0.104 0.000 1.021 121 V CA -0.434 61.827 62.300 -0.065 0.000 0.838 121 V CB 1.081 32.874 31.823 -0.051 0.000 0.999 121 V HN 0.577 nan 8.190 nan 0.000 0.447 122 V N 5.137 124.970 119.914 -0.134 0.000 2.350 122 V HA 0.676 4.787 4.120 -0.017 0.000 0.285 122 V C 0.330 176.313 176.094 -0.185 0.000 1.014 122 V CA -0.188 61.965 62.300 -0.244 0.000 0.831 122 V CB 1.568 33.209 31.823 -0.304 0.000 1.000 122 V HN 1.030 nan 8.190 nan 0.000 0.433 123 T N 1.028 115.477 114.554 -0.174 0.000 2.864 123 T HA 0.503 4.843 4.350 -0.017 0.000 0.289 123 T C -0.346 174.297 174.700 -0.095 0.000 1.082 123 T CA -0.862 61.173 62.100 -0.107 0.000 1.009 123 T CB 2.027 70.852 68.868 -0.071 0.000 1.234 123 T HN 0.400 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.664 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667