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 1dvy_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY 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 0.000 174.991 174.990 0.002 0.000 1.270 10 C CA 0.000 59.026 59.018 0.013 0.000 1.963 10 C CB 0.000 27.771 27.740 0.051 0.000 2.134 11 P HA 0.145 nan 4.420 nan 0.000 0.240 11 P C -0.012 177.245 177.300 -0.072 0.000 1.190 11 P CA 0.434 63.547 63.100 0.021 0.000 0.781 11 P CB 0.491 32.268 31.700 0.129 0.000 0.931 12 L N 0.091 121.184 121.223 -0.218 0.000 2.439 12 L HA 0.589 4.927 4.340 -0.003 0.000 0.270 12 L C -1.027 175.744 176.870 -0.165 0.000 0.972 12 L CA -0.877 53.820 54.840 -0.239 0.000 0.836 12 L CB 1.984 43.732 42.059 -0.520 0.000 1.255 12 L HN -0.205 nan 8.230 nan 0.000 0.404 13 M N 4.891 124.410 119.600 -0.136 0.000 2.518 13 M HA 0.758 5.236 4.480 -0.003 0.000 0.300 13 M C -1.838 174.346 176.300 -0.193 0.000 1.175 13 M CA -0.691 54.477 55.300 -0.219 0.000 0.890 13 M CB 2.243 34.692 32.600 -0.252 0.000 1.710 13 M HN 0.376 nan 8.290 nan 0.000 0.453 14 V N 3.185 122.958 119.914 -0.236 0.000 2.656 14 V HA 0.605 4.724 4.120 -0.003 0.000 0.307 14 V C -1.067 174.918 176.094 -0.182 0.000 1.051 14 V CA -0.733 61.465 62.300 -0.171 0.000 0.893 14 V CB 2.078 33.818 31.823 -0.138 0.000 0.999 14 V HN 0.801 nan 8.190 nan 0.000 0.426 15 K N 3.391 123.711 120.400 -0.134 0.000 2.426 15 K HA 0.760 5.079 4.320 -0.003 0.000 0.254 15 K C -1.690 174.850 176.600 -0.100 0.000 0.936 15 K CA -0.366 55.854 56.287 -0.111 0.000 0.801 15 K CB 1.962 34.411 32.500 -0.084 0.000 1.139 15 K HN 0.435 nan 8.250 nan 0.000 0.424 16 V N 5.700 125.544 119.914 -0.115 0.000 2.531 16 V HA 0.542 4.660 4.120 -0.003 0.000 0.301 16 V C -0.597 175.417 176.094 -0.134 0.000 1.034 16 V CA -0.845 61.370 62.300 -0.142 0.000 0.865 16 V CB 1.386 33.078 31.823 -0.218 0.000 0.995 16 V HN 0.678 nan 8.190 nan 0.000 0.424 17 L N 2.947 124.113 121.223 -0.096 0.000 2.333 17 L HA 0.653 4.992 4.340 -0.003 0.000 0.269 17 L C -0.690 176.160 176.870 -0.033 0.000 1.010 17 L CA -0.612 54.196 54.840 -0.053 0.000 0.818 17 L CB 2.263 44.320 42.059 -0.003 0.000 1.306 17 L HN 0.562 nan 8.230 nan 0.000 0.430 18 D N 1.052 121.463 120.400 0.018 0.000 2.392 18 D HA 0.341 4.979 4.640 -0.003 0.000 0.228 18 D C 0.390 176.808 176.300 0.196 0.000 1.074 18 D CA -0.297 53.782 54.000 0.132 0.000 0.838 18 D CB 2.221 43.115 40.800 0.157 0.000 1.067 18 D HN 0.616 nan 8.370 nan 0.000 0.511 19 A N 3.313 126.288 122.820 0.258 0.000 2.167 19 A HA 0.016 4.334 4.320 -0.003 0.000 0.214 19 A C 1.857 179.562 177.584 0.201 0.000 1.151 19 A CA 0.496 52.652 52.037 0.198 0.000 0.735 19 A CB 0.183 19.291 19.000 0.181 0.000 0.802 19 A HN 0.484 nan 8.150 nan 0.000 0.467 20 V N -0.726 119.365 119.914 0.295 0.000 2.599 20 V HA -0.051 4.067 4.120 -0.003 0.000 0.245 20 V C 2.244 178.452 176.094 0.191 0.000 1.046 20 V CA 1.668 64.112 62.300 0.241 0.000 1.065 20 V CB -0.484 31.535 31.823 0.327 0.000 0.703 20 V HN 0.529 nan 8.190 nan 0.000 0.464 21 R N 0.025 120.648 120.500 0.205 0.000 2.334 21 R HA 0.353 4.691 4.340 -0.003 0.000 0.212 21 R C 1.344 177.707 176.300 0.104 0.000 0.897 21 R CA 0.605 56.789 56.100 0.141 0.000 1.056 21 R CB 0.521 30.906 30.300 0.142 0.000 1.046 21 R HN 0.464 nan 8.270 nan 0.000 0.513 22 G N 1.874 110.738 108.800 0.107 0.000 2.314 22 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.292 22 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.292 22 G C -0.158 174.779 174.900 0.063 0.000 1.059 22 G CA 0.561 45.707 45.100 0.077 0.000 0.982 22 G HN 0.446 nan 8.290 nan 0.000 0.505 23 S N -1.891 113.850 115.700 0.068 0.000 2.656 23 S HA 0.874 5.343 4.470 -0.003 0.000 0.273 23 S C -3.235 171.385 174.600 0.033 0.000 1.168 23 S CA -1.491 56.738 58.200 0.049 0.000 0.817 23 S CB 2.781 66.014 63.200 0.055 0.000 1.146 23 S HN 0.084 nan 8.310 nan 0.000 0.475 24 P HA 0.431 nan 4.420 nan 0.000 0.272 24 P C -1.128 176.149 177.300 -0.038 0.000 1.223 24 P CA -0.264 62.824 63.100 -0.019 0.000 0.784 24 P CB 0.374 32.066 31.700 -0.014 0.000 0.923 25 A N 3.560 126.295 122.820 -0.141 0.000 2.316 25 A HA 0.406 4.724 4.320 -0.003 0.000 0.311 25 A C 0.084 177.561 177.584 -0.178 0.000 1.339 25 A CA -0.443 51.412 52.037 -0.303 0.000 0.960 25 A CB -0.825 17.728 19.000 -0.744 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 1.972 122.543 120.570 0.003 0.000 2.499 26 I HA 0.182 4.351 4.170 -0.003 0.000 0.296 26 I C 0.503 176.647 176.117 0.045 0.000 0.992 26 I CA -0.570 60.739 61.300 0.016 0.000 1.297 26 I CB 0.749 38.771 38.000 0.036 0.000 1.410 26 I HN 0.733 nan 8.210 nan 0.000 0.507 27 N N 2.224 120.926 118.700 0.004 0.000 2.747 27 N HA -0.139 4.600 4.740 -0.003 0.000 0.249 27 N C -0.802 174.714 175.510 0.010 0.000 1.107 27 N CA 0.335 53.390 53.050 0.008 0.000 0.707 27 N CB -0.791 37.711 38.487 0.026 0.000 1.054 27 N HN 0.265 nan 8.380 nan 0.000 0.555 28 V N 0.770 120.656 119.914 -0.047 0.000 2.461 28 V HA 0.508 4.626 4.120 -0.003 0.000 0.275 28 V C 1.036 177.093 176.094 -0.063 0.000 1.047 28 V CA -0.621 61.634 62.300 -0.075 0.000 0.955 28 V CB 1.473 33.161 31.823 -0.225 0.000 0.988 28 V HN 0.350 nan 8.190 nan 0.000 0.471 29 A N 5.489 128.297 122.820 -0.020 0.000 2.450 29 A HA 0.605 4.923 4.320 -0.003 0.000 0.255 29 A C -0.351 177.220 177.584 -0.021 0.000 1.096 29 A CA -0.157 51.869 52.037 -0.018 0.000 0.778 29 A CB 0.385 19.432 19.000 0.080 0.000 1.031 29 A HN 0.707 nan 8.150 nan 0.000 0.494 30 V N 3.883 123.726 119.914 -0.120 0.000 2.588 30 V HA 0.395 4.514 4.120 -0.003 0.000 0.304 30 V C -0.966 174.977 176.094 -0.251 0.000 1.042 30 V CA -0.517 61.723 62.300 -0.099 0.000 0.877 30 V CB 1.678 33.432 31.823 -0.115 0.000 0.996 30 V HN 0.998 nan 8.190 nan 0.000 0.425 31 H N 1.987 120.992 119.070 -0.109 0.000 2.529 31 H HA 0.742 5.296 4.556 -0.003 0.000 0.348 31 H C -0.664 174.486 175.328 -0.297 0.000 1.079 31 H CA -0.506 55.397 56.048 -0.243 0.000 1.198 31 H CB 2.085 31.711 29.762 -0.227 0.000 1.521 31 H HN 0.444 nan 8.280 nan 0.000 0.514 32 V N 4.363 124.091 119.914 -0.309 0.000 2.513 32 V HA 0.450 4.568 4.120 -0.003 0.000 0.299 32 V C -0.747 175.165 176.094 -0.304 0.000 1.035 32 V CA -0.683 61.547 62.300 -0.115 0.000 0.889 32 V CB 0.844 32.748 31.823 0.135 0.000 0.988 32 V HN 0.534 nan 8.190 nan 0.000 0.440 33 F N 2.445 122.476 119.950 0.135 0.000 2.593 33 F HA 0.750 5.274 4.527 -0.004 0.000 0.320 33 F C 0.080 175.981 175.800 0.169 0.000 1.060 33 F CA -0.874 57.233 58.000 0.178 0.000 0.940 33 F CB 1.980 41.017 39.000 0.062 0.000 1.268 33 F HN 0.320 nan 8.300 nan 0.000 0.475 34 R N 1.516 122.228 120.500 0.353 0.000 2.599 34 R HA 0.394 4.732 4.340 -0.003 0.000 0.295 34 R C -1.034 175.293 176.300 0.044 0.000 0.963 34 R CA -0.892 55.142 56.100 -0.111 0.000 0.883 34 R CB 1.595 31.633 30.300 -0.436 0.000 1.171 34 R HN 0.707 nan 8.270 nan 0.000 0.450 35 K N 2.668 122.933 120.400 -0.226 0.000 2.383 35 K HA 0.210 4.529 4.320 -0.003 0.000 0.286 35 K C -0.456 175.945 176.600 -0.331 0.000 1.051 35 K CA -0.006 55.955 56.287 -0.543 0.000 0.974 35 K CB 0.947 32.980 32.500 -0.777 0.000 0.968 35 K HN 0.662 nan 8.250 nan 0.000 0.475 36 A N 3.236 125.902 122.820 -0.257 0.000 2.259 36 A HA 0.423 4.742 4.320 -0.003 0.000 0.278 36 A C 1.132 178.613 177.584 -0.172 0.000 1.107 36 A CA 0.343 52.285 52.037 -0.158 0.000 0.828 36 A CB 0.448 19.396 19.000 -0.087 0.000 1.111 36 A HN 0.897 nan 8.150 nan 0.000 0.498 37 A N -0.095 122.655 122.820 -0.117 0.000 2.076 37 A HA -0.100 4.218 4.320 -0.003 0.000 0.220 37 A C 1.058 178.576 177.584 -0.110 0.000 1.160 37 A CA 1.868 53.842 52.037 -0.105 0.000 0.653 37 A CB -0.506 18.452 19.000 -0.070 0.000 0.801 37 A HN 0.815 nan 8.150 nan 0.000 0.455 38 D N -1.651 118.681 120.400 -0.115 0.000 2.615 38 D HA 0.091 4.729 4.640 -0.003 0.000 0.236 38 D C -0.620 175.590 176.300 -0.151 0.000 1.233 38 D CA 0.190 54.124 54.000 -0.110 0.000 0.829 38 D CB -0.461 40.292 40.800 -0.078 0.000 1.024 38 D HN 0.297 nan 8.370 nan 0.000 0.490 39 D N -0.174 120.098 120.400 -0.214 0.000 3.039 39 D HA -0.135 4.503 4.640 -0.003 0.000 0.222 39 D C -0.478 175.595 176.300 -0.379 0.000 1.179 39 D CA 1.025 54.843 54.000 -0.302 0.000 0.880 39 D CB -1.568 39.101 40.800 -0.218 0.000 1.115 39 D HN 0.328 nan 8.370 nan 0.000 0.416 40 T N -0.246 114.122 114.554 -0.310 0.000 2.902 40 T HA 0.385 4.734 4.350 -0.003 0.000 0.283 40 T C 0.191 174.728 174.700 -0.272 0.000 1.009 40 T CA -0.419 61.533 62.100 -0.247 0.000 1.051 40 T CB 0.965 69.776 68.868 -0.094 0.000 0.999 40 T HN 0.046 nan 8.240 nan 0.000 0.474 41 W N 3.271 124.533 121.300 -0.063 0.000 2.387 41 W HA 0.339 5.000 4.660 0.000 0.000 0.310 41 W C 0.722 177.292 176.519 0.086 0.000 1.181 41 W CA -0.780 56.540 57.345 -0.042 0.000 1.333 41 W CB 0.356 29.687 29.460 -0.215 0.000 1.286 41 W HN 0.647 nan 8.180 nan 0.000 0.455 42 E N 4.039 124.476 120.200 0.395 0.000 2.191 42 E HA 0.490 4.839 4.350 -0.003 0.000 0.274 42 E C -2.567 174.306 176.600 0.455 0.000 0.948 42 E CA -2.673 53.934 56.400 0.345 0.000 0.802 42 E CB 1.395 31.212 29.700 0.194 0.000 1.137 42 E HN 0.044 nan 8.360 nan 0.000 0.397 43 P HA -0.068 nan 4.420 nan 0.000 0.262 43 P C -1.151 176.247 177.300 0.162 0.000 1.182 43 P CA 0.222 63.408 63.100 0.144 0.000 0.761 43 P CB 0.196 31.953 31.700 0.094 0.000 0.795 44 F N 3.419 123.318 119.950 -0.085 0.000 2.549 44 F HA 0.588 5.112 4.527 -0.005 0.000 0.275 44 F C 0.209 175.985 175.800 -0.040 0.000 0.990 44 F CA 0.637 58.644 58.000 0.012 0.000 1.274 44 F CB 0.378 39.456 39.000 0.131 0.000 1.064 44 F HN 0.387 nan 8.300 nan 0.000 0.715 45 A N -0.399 122.352 122.820 -0.114 0.000 2.567 45 A HA 0.638 4.957 4.320 -0.003 0.000 0.291 45 A C -1.130 176.326 177.584 -0.214 0.000 1.048 45 A CA 0.051 51.961 52.037 -0.211 0.000 0.661 45 A CB 0.473 19.340 19.000 -0.222 0.000 1.288 45 A HN 0.576 nan 8.150 nan 0.000 0.424 46 S N -0.809 114.746 115.700 -0.242 0.000 2.615 46 S HA 0.981 5.450 4.470 -0.003 0.000 0.269 46 S C -0.211 174.227 174.600 -0.271 0.000 1.161 46 S CA 0.104 58.095 58.200 -0.347 0.000 0.817 46 S CB 1.105 63.972 63.200 -0.555 0.000 1.131 46 S HN 2.748 nan 8.310 nan 0.000 0.467 47 G N 0.317 108.943 108.800 -0.289 0.000 2.340 47 G HA2 0.555 4.513 3.960 -0.003 0.000 0.299 47 G HA3 0.555 4.513 3.960 -0.003 0.000 0.299 47 G C -2.365 172.436 174.900 -0.165 0.000 1.291 47 G CA -0.904 44.083 45.100 -0.188 0.000 0.841 47 G HN 0.737 nan 8.290 nan 0.000 0.500 48 K N 0.309 120.644 120.400 -0.108 0.000 2.371 48 K HA 0.618 4.936 4.320 -0.003 0.000 0.251 48 K C 0.027 176.586 176.600 -0.069 0.000 0.934 48 K CA -0.660 55.577 56.287 -0.083 0.000 0.798 48 K CB 2.110 34.576 32.500 -0.056 0.000 1.204 48 K HN 0.807 nan 8.250 nan 0.000 0.427 49 T N -0.765 113.745 114.554 -0.074 0.000 2.926 49 T HA 0.086 4.434 4.350 -0.003 0.000 0.307 49 T C 0.784 175.463 174.700 -0.036 0.000 1.059 49 T CA -0.677 61.384 62.100 -0.066 0.000 1.122 49 T CB 0.831 69.641 68.868 -0.097 0.000 0.972 49 T HN 0.576 nan 8.240 nan 0.000 0.545 50 S N 1.679 117.371 115.700 -0.014 0.000 2.632 50 S HA 0.222 4.690 4.470 -0.003 0.000 0.267 50 S C 1.065 175.663 174.600 -0.004 0.000 1.193 50 S CA -0.800 57.399 58.200 -0.001 0.000 1.003 50 S CB 0.241 63.453 63.200 0.020 0.000 1.073 50 S HN 0.786 nan 8.310 nan 0.000 0.553 51 E N 0.535 120.735 120.200 0.000 0.000 2.333 51 E HA -0.080 4.269 4.350 -0.003 0.000 0.198 51 E C 1.561 178.162 176.600 0.003 0.000 1.007 51 E CA 1.102 57.504 56.400 0.002 0.000 0.845 51 E CB -0.200 29.500 29.700 0.001 0.000 0.766 51 E HN 0.740 nan 8.360 nan 0.000 0.507 52 S N -1.048 114.656 115.700 0.007 0.000 2.556 52 S HA 0.232 4.700 4.470 -0.003 0.000 0.216 52 S C 1.470 176.070 174.600 0.000 0.000 0.970 52 S CA 0.138 58.345 58.200 0.011 0.000 0.912 52 S CB 0.637 63.852 63.200 0.026 0.000 0.790 52 S HN 0.298 nan 8.310 nan 0.000 0.504 53 G N 0.834 109.624 108.800 -0.017 0.000 2.153 53 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.252 53 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.252 53 G C -0.314 174.550 174.900 -0.059 0.000 0.994 53 G CA 0.319 45.387 45.100 -0.053 0.000 0.698 53 G HN 0.639 nan 8.290 nan 0.000 0.521 54 E N -1.144 119.044 120.200 -0.020 0.000 2.235 54 E HA 0.745 5.093 4.350 -0.003 0.000 0.265 54 E C -0.872 175.696 176.600 -0.055 0.000 0.940 54 E CA -1.152 55.217 56.400 -0.051 0.000 0.819 54 E CB 2.290 32.046 29.700 0.092 0.000 1.206 54 E HN 0.218 nan 8.360 nan 0.000 0.409 55 L N 2.201 123.301 121.223 -0.206 0.000 2.446 55 L HA 0.382 4.720 4.340 -0.003 0.000 0.268 55 L C -1.673 175.033 176.870 -0.272 0.000 0.975 55 L CA -0.222 54.535 54.840 -0.138 0.000 0.848 55 L CB 0.796 42.774 42.059 -0.135 0.000 1.225 55 L HN 0.566 nan 8.230 nan 0.000 0.410 56 H N 2.594 121.623 119.070 -0.067 0.000 2.754 56 H HA 0.777 5.331 4.556 -0.003 0.000 0.352 56 H C 0.750 176.035 175.328 -0.072 0.000 1.213 56 H CA -0.416 55.592 56.048 -0.066 0.000 1.244 56 H CB 1.676 31.406 29.762 -0.053 0.000 1.843 56 H HN 0.734 nan 8.280 nan 0.000 0.587 57 G N 0.249 109.088 108.800 0.065 0.000 2.221 57 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.265 57 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.265 57 G C 0.666 175.534 174.900 -0.054 0.000 1.041 57 G CA 0.629 45.727 45.100 -0.004 0.000 0.807 57 G HN 0.516 nan 8.290 nan 0.000 0.502 58 L N -1.295 119.880 121.223 -0.080 0.000 2.109 58 L HA 0.229 4.568 4.340 -0.003 0.000 0.207 58 L C 1.702 178.492 176.870 -0.134 0.000 1.086 58 L CA 1.823 56.597 54.840 -0.110 0.000 0.760 58 L CB 0.083 42.078 42.059 -0.106 0.000 0.910 58 L HN 0.491 nan 8.230 nan 0.000 0.437 59 T N -2.202 112.285 114.554 -0.113 0.000 2.671 59 T HA 0.409 4.757 4.350 -0.003 0.000 0.300 59 T C -0.917 173.763 174.700 -0.035 0.000 1.238 59 T CA -0.183 61.865 62.100 -0.087 0.000 1.020 59 T CB 1.633 70.517 68.868 0.027 0.000 1.503 59 T HN 0.143 nan 8.240 nan 0.000 0.497 60 T N -1.144 113.431 114.554 0.036 0.000 2.926 60 T HA 0.486 4.835 4.350 -0.003 0.000 0.289 60 T C 1.198 175.986 174.700 0.147 0.000 1.054 60 T CA -0.099 62.038 62.100 0.062 0.000 1.015 60 T CB 1.643 70.540 68.868 0.049 0.000 1.167 60 T HN 0.807 nan 8.240 nan 0.000 0.526 61 E N 0.409 120.691 120.200 0.137 0.000 2.110 61 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 61 E C 1.396 178.109 176.600 0.189 0.000 0.988 61 E CA 1.006 57.518 56.400 0.187 0.000 0.804 61 E CB -0.178 29.601 29.700 0.131 0.000 0.745 61 E HN 0.605 nan 8.360 nan 0.000 0.458 62 E N 0.992 121.276 120.200 0.140 0.000 2.072 62 E HA -0.220 4.129 4.350 -0.003 0.000 0.191 62 E C 2.100 178.799 176.600 0.164 0.000 0.985 62 E CA 1.378 57.853 56.400 0.124 0.000 0.801 62 E CB -0.192 29.559 29.700 0.085 0.000 0.750 62 E HN 0.543 nan 8.360 nan 0.000 0.452 63 Q N -0.465 119.458 119.800 0.205 0.000 2.269 63 Q HA -0.072 4.266 4.340 -0.003 0.000 0.201 63 Q C 0.371 176.666 176.000 0.492 0.000 0.946 63 Q CA 0.117 56.088 55.803 0.280 0.000 0.877 63 Q CB 0.047 28.904 28.738 0.198 0.000 0.963 63 Q HN 0.044 nan 8.270 nan 0.000 0.472 64 F N 3.578 123.690 119.950 0.270 0.000 2.661 64 F HA 0.182 4.708 4.527 -0.002 0.000 0.356 64 F C -0.088 175.794 175.800 0.136 0.000 1.244 64 F CA -1.232 56.894 58.000 0.210 0.000 1.290 64 F CB -0.423 38.641 39.000 0.107 0.000 1.677 64 F HN -0.083 nan 8.300 nan 0.000 0.649 65 V N 0.478 120.457 119.914 0.109 0.000 3.336 65 V HA 0.356 4.474 4.120 -0.003 0.000 0.304 65 V C 0.501 176.528 176.094 -0.110 0.000 1.073 65 V CA -1.184 61.114 62.300 -0.004 0.000 1.074 65 V CB 0.526 32.382 31.823 0.055 0.000 1.161 65 V HN 0.412 nan 8.190 nan 0.000 0.460 66 E N 0.693 120.842 120.200 -0.086 0.000 2.437 66 E HA 0.469 4.818 4.350 -0.003 0.000 0.263 66 E C 0.327 176.876 176.600 -0.085 0.000 1.030 66 E CA 0.965 57.311 56.400 -0.090 0.000 0.934 66 E CB 0.531 30.198 29.700 -0.055 0.000 0.943 66 E HN 1.212 nan 8.360 nan 0.000 0.444 67 G N 1.311 110.054 108.800 -0.095 0.000 2.341 67 G HA2 0.200 4.159 3.960 -0.003 0.000 0.293 67 G HA3 0.200 4.159 3.960 -0.003 0.000 0.293 67 G C -1.401 173.344 174.900 -0.258 0.000 1.298 67 G CA -1.076 43.885 45.100 -0.232 0.000 0.868 67 G HN 0.386 nan 8.290 nan 0.000 0.540 68 I N 0.846 121.193 120.570 -0.371 0.000 2.321 68 I HA 0.471 4.639 4.170 -0.003 0.000 0.291 68 I C -0.824 175.090 176.117 -0.337 0.000 0.998 68 I CA -0.620 60.533 61.300 -0.246 0.000 1.227 68 I CB 1.216 39.132 38.000 -0.140 0.000 1.368 68 I HN 0.389 nan 8.210 nan 0.000 0.466 69 Y N 4.806 124.892 120.300 -0.356 0.000 2.509 69 Y HA 0.510 5.059 4.550 -0.002 0.000 0.341 69 Y C -0.028 175.707 175.900 -0.275 0.000 1.038 69 Y CA -0.909 57.000 58.100 -0.319 0.000 1.089 69 Y CB 1.852 39.930 38.460 -0.636 0.000 1.241 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.608 121.971 120.400 -0.062 0.000 2.463 70 K HA 0.687 5.006 4.320 -0.003 0.000 0.255 70 K C -2.108 174.525 176.600 0.054 0.000 0.942 70 K CA -0.558 55.604 56.287 -0.208 0.000 0.814 70 K CB 1.260 33.194 32.500 -0.944 0.000 1.122 70 K HN 0.521 nan 8.250 nan 0.000 0.425 71 V N 4.232 124.218 119.914 0.120 0.000 2.347 71 V HA 0.250 4.369 4.120 -0.003 0.000 0.280 71 V C -0.358 175.765 176.094 0.048 0.000 1.021 71 V CA -0.613 61.759 62.300 0.120 0.000 0.847 71 V CB 1.134 33.048 31.823 0.151 0.000 0.990 71 V HN 0.815 nan 8.190 nan 0.000 0.444 72 E N 5.522 125.756 120.200 0.056 0.000 2.133 72 E HA 0.536 4.885 4.350 -0.003 0.000 0.274 72 E C -1.197 175.397 176.600 -0.010 0.000 0.930 72 E CA -0.619 55.762 56.400 -0.033 0.000 0.770 72 E CB 1.272 30.938 29.700 -0.057 0.000 1.104 72 E HN 0.656 nan 8.360 nan 0.000 0.403 73 I N 3.888 124.430 120.570 -0.048 0.000 2.339 73 I HA 0.106 4.275 4.170 -0.003 0.000 0.290 73 I C -0.151 175.962 176.117 -0.006 0.000 0.994 73 I CA -0.744 60.528 61.300 -0.047 0.000 1.191 73 I CB 1.377 39.308 38.000 -0.114 0.000 1.343 73 I HN 0.509 nan 8.210 nan 0.000 0.458 74 D N 4.971 125.390 120.400 0.031 0.000 2.545 74 D HA -0.004 4.635 4.640 -0.003 0.000 0.227 74 D C 1.485 177.821 176.300 0.059 0.000 1.150 74 D CA -0.039 54.005 54.000 0.074 0.000 1.046 74 D CB 0.549 41.404 40.800 0.091 0.000 1.098 74 D HN 0.675 nan 8.370 nan 0.000 0.502 75 T N 0.006 114.600 114.554 0.067 0.000 2.821 75 T HA -0.168 4.181 4.350 -0.003 0.000 0.267 75 T C 1.827 176.664 174.700 0.229 0.000 1.046 75 T CA 0.832 62.987 62.100 0.093 0.000 1.139 75 T CB -0.048 68.906 68.868 0.144 0.000 0.871 75 T HN 0.282 nan 8.240 nan 0.000 0.454 76 K N 1.123 121.657 120.400 0.223 0.000 2.009 76 K HA -0.121 4.197 4.320 -0.003 0.000 0.210 76 K C 2.597 179.307 176.600 0.184 0.000 1.049 76 K CA 1.720 58.142 56.287 0.225 0.000 0.929 76 K CB -0.419 32.159 32.500 0.131 0.000 0.714 76 K HN 0.339 nan 8.250 nan 0.000 0.440 77 S N -0.092 115.683 115.700 0.127 0.000 2.383 77 S HA -0.179 4.290 4.470 -0.003 0.000 0.229 77 S C 1.561 176.201 174.600 0.067 0.000 1.030 77 S CA 1.288 59.541 58.200 0.088 0.000 1.002 77 S CB -0.466 62.778 63.200 0.073 0.000 0.829 77 S HN 0.414 nan 8.310 nan 0.000 0.467 78 Y N 0.857 121.105 120.300 -0.087 0.000 2.114 78 Y HA -0.200 4.348 4.550 -0.003 0.000 0.284 78 Y C 1.871 177.639 175.900 -0.220 0.000 1.143 78 Y CA 1.376 59.334 58.100 -0.237 0.000 1.135 78 Y CB -0.635 37.551 38.460 -0.457 0.000 0.980 78 Y HN 0.289 nan 8.280 nan 0.000 0.499 79 W N 0.841 122.157 121.300 0.027 0.000 2.388 79 W HA -0.140 4.518 4.660 -0.003 0.000 0.294 79 W C 2.307 178.784 176.519 -0.069 0.000 1.212 79 W CA 0.805 58.119 57.345 -0.050 0.000 1.271 79 W CB -0.124 29.383 29.460 0.078 0.000 1.126 79 W HN -0.148 nan 8.180 nan 0.000 0.535 80 K N 0.372 120.880 120.400 0.180 0.000 2.063 80 K HA -0.135 4.184 4.320 -0.003 0.000 0.208 80 K C 2.083 178.701 176.600 0.030 0.000 1.048 80 K CA 1.543 57.889 56.287 0.098 0.000 0.928 80 K CB -1.160 31.386 32.500 0.076 0.000 0.713 80 K HN 0.184 nan 8.250 nan 0.000 0.442 81 A N 0.973 123.774 122.820 -0.032 0.000 2.125 81 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 81 A C 1.949 179.479 177.584 -0.090 0.000 1.156 81 A CA 0.992 52.986 52.037 -0.072 0.000 0.671 81 A CB -0.384 18.546 19.000 -0.116 0.000 0.794 81 A HN 0.203 nan 8.150 nan 0.000 0.459 82 L N -1.726 119.444 121.223 -0.089 0.000 2.640 82 L HA 0.268 4.607 4.340 -0.003 0.000 0.230 82 L C 1.474 178.367 176.870 0.040 0.000 1.123 82 L CA 0.442 55.254 54.840 -0.046 0.000 0.900 82 L CB 0.048 42.069 42.059 -0.063 0.000 1.146 82 L HN 0.517 nan 8.230 nan 0.000 0.484 83 G N 1.317 110.146 108.800 0.050 0.000 2.137 83 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.237 83 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.237 83 G C 0.014 174.963 174.900 0.082 0.000 1.002 83 G CA -0.106 45.029 45.100 0.057 0.000 0.702 83 G HN 0.296 nan 8.290 nan 0.000 0.515 84 I N 1.579 122.227 120.570 0.130 0.000 2.433 84 I HA 0.424 4.592 4.170 -0.003 0.000 0.292 84 I C 0.677 176.862 176.117 0.113 0.000 1.001 84 I CA -0.697 60.675 61.300 0.120 0.000 1.119 84 I CB 2.062 40.146 38.000 0.140 0.000 1.289 84 I HN 0.251 nan 8.210 nan 0.000 0.438 85 S N 7.323 123.064 115.700 0.069 0.000 2.400 85 S HA 0.451 4.919 4.470 -0.003 0.000 0.295 85 S C -2.169 172.417 174.600 -0.023 0.000 1.113 85 S CA -1.113 57.116 58.200 0.049 0.000 1.064 85 S CB 0.223 63.457 63.200 0.057 0.000 0.990 85 S HN 0.386 nan 8.310 nan 0.000 0.502 86 P HA 0.294 nan 4.420 nan 0.000 0.281 86 P C 0.224 177.339 177.300 -0.310 0.000 1.264 86 P CA -0.773 62.200 63.100 -0.211 0.000 0.824 86 P CB 0.806 32.525 31.700 0.031 0.000 1.092 87 F N 0.839 120.361 119.950 -0.714 0.000 2.147 87 F HA 0.047 4.573 4.527 -0.003 0.000 0.291 87 F C 0.976 176.497 175.800 -0.464 0.000 1.093 87 F CA 0.906 58.455 58.000 -0.752 0.000 1.263 87 F CB -0.746 37.614 39.000 -1.067 0.000 1.036 87 F HN 0.299 nan 8.300 nan 0.000 0.481 88 H N 0.576 119.596 119.070 -0.083 0.000 2.629 88 H HA 0.143 4.698 4.556 -0.003 0.000 0.357 88 H C 1.245 176.490 175.328 -0.137 0.000 1.121 88 H CA 0.003 55.984 56.048 -0.111 0.000 1.406 88 H CB 0.583 30.445 29.762 0.165 0.000 1.456 88 H HN 0.076 nan 8.280 nan 0.000 0.579 89 E N 1.380 121.501 120.200 -0.132 0.000 2.112 89 E HA -0.053 4.295 4.350 -0.003 0.000 0.190 89 E C 0.369 176.944 176.600 -0.042 0.000 0.979 89 E CA 1.072 57.381 56.400 -0.153 0.000 0.814 89 E CB 0.189 29.714 29.700 -0.291 0.000 0.762 89 E HN 0.812 nan 8.360 nan 0.000 0.460 90 H N -3.468 115.637 119.070 0.058 0.000 2.876 90 H HA 0.609 5.164 4.556 -0.002 0.000 0.284 90 H C -1.468 173.796 175.328 -0.106 0.000 1.445 90 H CA -0.802 55.240 56.048 -0.010 0.000 1.141 90 H CB 0.798 30.546 29.762 -0.024 0.000 1.816 90 H HN -0.061 nan 8.280 nan 0.000 0.511 91 A N 1.062 123.873 122.820 -0.016 0.000 2.331 91 A HA 0.490 4.808 4.320 -0.003 0.000 0.320 91 A C -0.565 176.995 177.584 -0.041 0.000 1.138 91 A CA -0.639 51.184 52.037 -0.357 0.000 0.790 91 A CB 1.261 19.702 19.000 -0.932 0.000 1.206 91 A HN 0.605 nan 8.150 nan 0.000 0.470 92 E N 0.975 121.220 120.200 0.075 0.000 2.199 92 E HA 0.560 4.908 4.350 -0.003 0.000 0.269 92 E C -1.426 175.229 176.600 0.091 0.000 0.899 92 E CA -0.710 55.730 56.400 0.067 0.000 0.772 92 E CB 2.426 32.178 29.700 0.088 0.000 1.155 92 E HN 0.371 nan 8.360 nan 0.000 0.408 93 V N 3.455 123.422 119.914 0.087 0.000 2.443 93 V HA 0.294 4.412 4.120 -0.003 0.000 0.293 93 V C -0.615 175.626 176.094 0.245 0.000 1.021 93 V CA -0.761 61.634 62.300 0.159 0.000 0.848 93 V CB 1.660 33.562 31.823 0.132 0.000 0.998 93 V HN 0.394 nan 8.190 nan 0.000 0.424 94 V N 6.686 126.754 119.914 0.256 0.000 2.448 94 V HA 0.740 4.859 4.120 -0.003 0.000 0.295 94 V C -0.563 175.761 176.094 0.383 0.000 1.025 94 V CA -0.521 61.932 62.300 0.255 0.000 0.859 94 V CB 1.292 33.221 31.823 0.176 0.000 0.988 94 V HN 0.818 nan 8.190 nan 0.000 0.431 95 F N 1.070 121.092 119.950 0.120 0.000 2.693 95 F HA 0.733 5.260 4.527 -0.001 0.000 0.309 95 F C -0.445 175.413 175.800 0.097 0.000 1.129 95 F CA -0.973 57.083 58.000 0.093 0.000 0.948 95 F CB 1.189 40.222 39.000 0.055 0.000 1.315 95 F HN 0.238 nan 8.300 nan 0.000 0.447 96 T N 2.188 116.811 114.554 0.115 0.000 2.817 96 T HA 0.730 5.079 4.350 -0.003 0.000 0.293 96 T C -0.174 174.564 174.700 0.064 0.000 0.964 96 T CA 0.036 62.144 62.100 0.012 0.000 1.085 96 T CB 1.012 69.909 68.868 0.048 0.000 0.921 96 T HN 0.940 nan 8.240 nan 0.000 0.502 97 A N 3.285 126.056 122.820 -0.081 0.000 2.374 97 A HA 0.681 4.999 4.320 -0.003 0.000 0.317 97 A C 0.559 178.081 177.584 -0.103 0.000 1.094 97 A CA -0.894 51.047 52.037 -0.160 0.000 0.765 97 A CB 0.519 19.114 19.000 -0.675 0.000 1.268 97 A HN 0.835 nan 8.150 nan 0.000 0.438 98 N N 0.858 119.609 118.700 0.085 0.000 2.714 98 N HA -0.199 4.539 4.740 -0.003 0.000 0.250 98 N C 0.499 176.027 175.510 0.029 0.000 1.117 98 N CA 1.283 54.364 53.050 0.052 0.000 0.719 98 N CB -0.929 37.499 38.487 -0.098 0.000 1.081 98 N HN 0.926 nan 8.380 nan 0.000 0.557 99 D N -0.170 120.262 120.400 0.052 0.000 2.218 99 D HA -0.107 4.532 4.640 -0.003 0.000 0.204 99 D C 1.010 177.330 176.300 0.033 0.000 0.976 99 D CA 1.572 55.591 54.000 0.032 0.000 0.853 99 D CB -0.235 40.591 40.800 0.043 0.000 0.939 99 D HN 0.457 nan 8.370 nan 0.000 0.481 100 S N -0.938 114.790 115.700 0.047 0.000 2.711 100 S HA 0.557 5.025 4.470 -0.003 0.000 0.247 100 S C 0.603 175.223 174.600 0.034 0.000 1.079 100 S CA -0.130 58.091 58.200 0.035 0.000 1.050 100 S CB 0.682 63.904 63.200 0.036 0.000 0.885 100 S HN 0.654 nan 8.310 nan 0.000 0.498 101 G N 1.442 110.264 108.800 0.036 0.000 2.440 101 G HA2 0.146 4.105 3.960 -0.003 0.000 0.684 101 G HA3 0.146 4.105 3.960 -0.003 0.000 0.684 101 G C -3.596 171.335 174.900 0.052 0.000 1.309 101 G CA -1.161 43.961 45.100 0.036 0.000 0.931 101 G HN 0.178 nan 8.290 nan 0.000 0.612 102 P HA 0.405 nan 4.420 nan 0.000 0.267 102 P C -0.158 177.189 177.300 0.079 0.000 1.205 102 P CA 0.091 63.245 63.100 0.091 0.000 0.765 102 P CB 0.590 32.343 31.700 0.087 0.000 0.828 103 R N 2.759 123.332 120.500 0.121 0.000 2.888 103 R HA 0.520 4.859 4.340 -0.003 0.000 0.264 103 R C -0.108 176.167 176.300 -0.042 0.000 1.045 103 R CA -0.919 55.142 56.100 -0.064 0.000 0.962 103 R CB 1.836 31.948 30.300 -0.313 0.000 1.210 103 R HN 0.418 nan 8.270 nan 0.000 0.479 104 R N 1.476 121.850 120.500 -0.211 0.000 2.338 104 R HA 0.397 4.735 4.340 -0.003 0.000 0.317 104 R C -0.879 175.258 176.300 -0.271 0.000 0.968 104 R CA -0.552 55.495 56.100 -0.088 0.000 0.849 104 R CB 1.135 31.403 30.300 -0.053 0.000 1.128 104 R HN 0.473 nan 8.270 nan 0.000 0.448 105 Y N 0.349 120.667 120.300 0.030 0.000 2.341 105 Y HA 0.281 4.830 4.550 -0.003 0.000 0.338 105 Y C 0.344 176.186 175.900 -0.097 0.000 0.965 105 Y CA -0.572 57.509 58.100 -0.032 0.000 1.108 105 Y CB 2.373 40.832 38.460 -0.001 0.000 1.180 105 Y HN 0.354 nan 8.280 nan 0.000 0.458 106 T N 5.329 119.889 114.554 0.010 0.000 2.791 106 T HA 0.482 4.831 4.350 -0.003 0.000 0.288 106 T C -0.515 174.144 174.700 -0.067 0.000 0.999 106 T CA -0.517 61.556 62.100 -0.045 0.000 0.952 106 T CB 0.358 69.193 68.868 -0.054 0.000 0.938 106 T HN 0.267 nan 8.240 nan 0.000 0.444 107 I N 3.420 123.935 120.570 -0.092 0.000 2.312 107 I HA 0.583 4.752 4.170 -0.003 0.000 0.290 107 I C 0.392 176.460 176.117 -0.082 0.000 1.008 107 I CA -0.896 60.341 61.300 -0.106 0.000 1.226 107 I CB 0.662 38.590 38.000 -0.119 0.000 1.371 107 I HN 0.648 nan 8.210 nan 0.000 0.468 108 A N 5.605 128.389 122.820 -0.060 0.000 2.337 108 A HA 0.936 5.254 4.320 -0.003 0.000 0.329 108 A C -0.460 177.110 177.584 -0.024 0.000 1.146 108 A CA -0.516 51.493 52.037 -0.046 0.000 0.800 108 A CB 1.547 20.527 19.000 -0.033 0.000 1.220 108 A HN 0.803 nan 8.150 nan 0.000 0.472 109 A N 1.340 124.143 122.820 -0.028 0.000 2.393 109 A HA 0.672 4.990 4.320 -0.003 0.000 0.306 109 A C -1.428 176.164 177.584 0.013 0.000 1.050 109 A CA -0.417 51.620 52.037 0.001 0.000 0.724 109 A CB 1.232 20.203 19.000 -0.049 0.000 1.248 109 A HN 1.537 nan 8.150 nan 0.000 0.424 110 L N 3.203 124.471 121.223 0.075 0.000 2.298 110 L HA 0.689 5.027 4.340 -0.003 0.000 0.284 110 L C -1.198 175.777 176.870 0.175 0.000 1.013 110 L CA -0.297 54.600 54.840 0.094 0.000 0.824 110 L CB 0.864 42.977 42.059 0.090 0.000 1.221 110 L HN 0.614 nan 8.230 nan 0.000 0.418 111 L N 4.207 125.551 121.223 0.203 0.000 2.317 111 L HA 0.729 5.067 4.340 -0.003 0.000 0.281 111 L C 0.031 177.254 176.870 0.589 0.000 1.024 111 L CA -0.372 54.704 54.840 0.393 0.000 0.810 111 L CB 1.734 43.998 42.059 0.341 0.000 1.240 111 L HN 0.607 nan 8.230 nan 0.000 0.427 112 S N 1.472 117.477 115.700 0.509 0.000 2.595 112 S HA 0.433 4.902 4.470 -0.003 0.000 0.281 112 S C -2.093 172.421 174.600 -0.142 0.000 1.117 112 S CA -0.893 57.426 58.200 0.198 0.000 0.873 112 S CB 2.457 65.736 63.200 0.131 0.000 1.108 112 S HN 0.343 nan 8.310 nan 0.000 0.477 113 P HA -0.074 nan 4.420 nan 0.000 0.216 113 P C 0.080 177.268 177.300 -0.187 0.000 1.153 113 P CA 1.472 64.145 63.100 -0.713 0.000 0.858 113 P CB 0.062 31.486 31.700 -0.460 0.000 0.789 114 Y N -1.962 118.291 120.300 -0.079 0.000 2.636 114 Y HA 0.473 5.022 4.550 -0.002 0.000 0.260 114 Y C 0.695 176.677 175.900 0.136 0.000 1.177 114 Y CA -0.119 57.985 58.100 0.006 0.000 1.209 114 Y CB 0.470 38.840 38.460 -0.150 0.000 1.166 114 Y HN -0.161 nan 8.280 nan 0.000 0.531 115 S N 0.096 115.989 115.700 0.323 0.000 2.552 115 S HA 0.662 5.130 4.470 -0.003 0.000 0.272 115 S C -1.941 172.802 174.600 0.239 0.000 1.150 115 S CA -0.518 57.814 58.200 0.220 0.000 0.849 115 S CB 0.859 64.118 63.200 0.098 0.000 1.113 115 S HN 0.191 nan 8.310 nan 0.000 0.458 116 Y N -0.487 119.839 120.300 0.044 0.000 2.592 116 Y HA 0.833 5.382 4.550 -0.003 0.000 0.334 116 Y C -1.038 174.867 175.900 0.008 0.000 1.136 116 Y CA -0.879 57.238 58.100 0.027 0.000 1.042 116 Y CB 0.957 39.408 38.460 -0.014 0.000 1.325 116 Y HN 0.476 nan 8.280 nan 0.000 0.457 117 S N 1.185 117.012 115.700 0.211 0.000 2.542 117 S HA 0.765 5.234 4.470 -0.003 0.000 0.293 117 S C -1.121 173.584 174.600 0.175 0.000 1.089 117 S CA -0.784 57.485 58.200 0.115 0.000 0.961 117 S CB 1.964 65.202 63.200 0.063 0.000 1.062 117 S HN 0.852 nan 8.310 nan 0.000 0.483 118 T N 1.065 115.698 114.554 0.132 0.000 2.916 118 T HA 0.692 5.041 4.350 -0.003 0.000 0.298 118 T C -1.057 173.671 174.700 0.046 0.000 1.031 118 T CA -0.279 61.879 62.100 0.097 0.000 0.993 118 T CB 1.731 70.674 68.868 0.125 0.000 1.045 118 T HN 0.571 nan 8.240 nan 0.000 0.454 119 T N 2.026 116.589 114.554 0.015 0.000 2.896 119 T HA 0.813 5.161 4.350 -0.003 0.000 0.297 119 T C -1.429 173.252 174.700 -0.032 0.000 1.108 119 T CA -0.330 61.769 62.100 -0.002 0.000 1.004 119 T CB 1.360 70.228 68.868 0.000 0.000 1.159 119 T HN 0.965 nan 8.240 nan 0.000 0.499 120 A N 2.314 125.111 122.820 -0.039 0.000 2.355 120 A HA 0.788 5.107 4.320 -0.003 0.000 0.317 120 A C -1.165 176.393 177.584 -0.042 0.000 1.094 120 A CA -0.553 51.447 52.037 -0.063 0.000 0.764 120 A CB 1.589 20.531 19.000 -0.096 0.000 1.230 120 A HN 0.711 nan 8.150 nan 0.000 0.448 121 V N 2.781 122.666 119.914 -0.048 0.000 2.409 121 V HA 0.455 4.574 4.120 -0.003 0.000 0.291 121 V C -0.520 175.521 176.094 -0.087 0.000 1.020 121 V CA -0.462 61.806 62.300 -0.053 0.000 0.848 121 V CB 1.458 33.253 31.823 -0.046 0.000 0.990 121 V HN 0.655 nan 8.190 nan 0.000 0.430 122 V N 4.167 124.013 119.914 -0.114 0.000 2.417 122 V HA 0.565 4.684 4.120 -0.003 0.000 0.291 122 V C 0.210 176.191 176.094 -0.188 0.000 1.024 122 V CA -0.220 61.939 62.300 -0.235 0.000 0.861 122 V CB 1.962 33.647 31.823 -0.230 0.000 0.985 122 V HN 0.911 nan 8.190 nan 0.000 0.436 123 T N 4.320 118.745 114.554 -0.215 0.000 2.885 123 T HA 0.489 4.837 4.350 -0.003 0.000 0.285 123 T C -0.301 174.322 174.700 -0.128 0.000 1.019 123 T CA -0.492 61.529 62.100 -0.132 0.000 1.010 123 T CB 1.918 70.732 68.868 -0.090 0.000 1.022 123 T HN 0.748 nan 8.240 nan 0.000 0.466 124 N N 0.000 118.654 118.700 -0.077 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667