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 3fc8_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT 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 0.000 174.995 174.990 0.009 0.000 1.270 10 C CA 0.000 59.026 59.018 0.014 0.000 1.963 10 C CB 0.000 27.754 27.740 0.023 0.000 2.134 11 P HA 0.235 nan 4.420 nan 0.000 0.231 11 P C -0.110 177.098 177.300 -0.152 0.000 1.168 11 P CA 0.927 64.038 63.100 0.020 0.000 0.779 11 P CB 0.210 31.985 31.700 0.125 0.000 0.844 12 L N -0.090 120.956 121.223 -0.296 0.000 2.438 12 L HA 0.602 4.943 4.340 0.003 0.000 0.270 12 L C -1.065 175.688 176.870 -0.195 0.000 0.972 12 L CA -0.710 53.919 54.840 -0.352 0.000 0.831 12 L CB 2.173 43.812 42.059 -0.700 0.000 1.273 12 L HN -0.224 nan 8.230 nan 0.000 0.405 13 M N 5.065 124.576 119.600 -0.148 0.000 2.518 13 M HA 0.656 5.138 4.480 0.003 0.000 0.300 13 M C -1.938 174.260 176.300 -0.170 0.000 1.175 13 M CA -0.620 54.577 55.300 -0.171 0.000 0.890 13 M CB 2.301 34.811 32.600 -0.150 0.000 1.710 13 M HN 0.367 nan 8.290 nan 0.000 0.453 14 V N 4.024 123.816 119.914 -0.204 0.000 2.540 14 V HA 0.578 4.700 4.120 0.003 0.000 0.302 14 V C -0.635 175.345 176.094 -0.189 0.000 1.035 14 V CA -0.831 61.371 62.300 -0.164 0.000 0.873 14 V CB 2.109 33.851 31.823 -0.134 0.000 0.992 14 V HN 0.823 nan 8.190 nan 0.000 0.428 15 K N 3.278 123.587 120.400 -0.150 0.000 2.378 15 K HA 0.830 5.152 4.320 0.003 0.000 0.252 15 K C -1.930 174.592 176.600 -0.129 0.000 0.931 15 K CA -0.481 55.721 56.287 -0.143 0.000 0.794 15 K CB 2.363 34.794 32.500 -0.114 0.000 1.181 15 K HN 0.488 nan 8.250 nan 0.000 0.425 16 V N 4.789 124.613 119.914 -0.150 0.000 2.588 16 V HA 0.502 4.623 4.120 0.003 0.000 0.304 16 V C -0.904 175.087 176.094 -0.172 0.000 1.042 16 V CA -1.050 61.142 62.300 -0.179 0.000 0.877 16 V CB 1.601 33.267 31.823 -0.261 0.000 0.996 16 V HN 0.614 nan 8.190 nan 0.000 0.425 17 L N 3.037 124.180 121.223 -0.133 0.000 2.341 17 L HA 0.657 4.998 4.340 0.003 0.000 0.267 17 L C -0.507 176.325 176.870 -0.063 0.000 1.009 17 L CA -0.264 54.526 54.840 -0.082 0.000 0.819 17 L CB 1.965 44.011 42.059 -0.022 0.000 1.323 17 L HN 0.707 nan 8.230 nan 0.000 0.425 18 D N 1.123 121.520 120.400 -0.005 0.000 2.349 18 D HA 0.438 5.080 4.640 0.003 0.000 0.232 18 D C 0.430 176.849 176.300 0.199 0.000 1.071 18 D CA -0.339 53.731 54.000 0.117 0.000 0.832 18 D CB 2.098 42.984 40.800 0.144 0.000 1.086 18 D HN 0.618 nan 8.370 nan 0.000 0.504 19 A N 3.245 126.227 122.820 0.269 0.000 2.206 19 A HA 0.055 4.376 4.320 0.003 0.000 0.211 19 A C 1.747 179.457 177.584 0.211 0.000 1.158 19 A CA 0.469 52.630 52.037 0.207 0.000 0.761 19 A CB 0.196 19.311 19.000 0.190 0.000 0.801 19 A HN 0.473 nan 8.150 nan 0.000 0.473 20 V N -0.736 119.365 119.914 0.311 0.000 2.492 20 V HA -0.040 4.082 4.120 0.003 0.000 0.241 20 V C 2.336 178.549 176.094 0.198 0.000 1.041 20 V CA 1.444 63.890 62.300 0.243 0.000 1.057 20 V CB -0.490 31.517 31.823 0.307 0.000 0.711 20 V HN 0.487 nan 8.190 nan 0.000 0.468 21 R N 0.325 120.962 120.500 0.229 0.000 2.246 21 R HA 0.224 4.566 4.340 0.003 0.000 0.199 21 R C 1.371 177.739 176.300 0.114 0.000 0.984 21 R CA 0.633 56.827 56.100 0.156 0.000 1.015 21 R CB 0.012 30.408 30.300 0.160 0.000 0.930 21 R HN 0.546 nan 8.270 nan 0.000 0.475 22 G N 1.936 110.806 108.800 0.116 0.000 2.333 22 G HA2 -0.283 3.679 3.960 0.003 0.000 0.296 22 G HA3 -0.283 3.679 3.960 0.003 0.000 0.296 22 G C -0.215 174.724 174.900 0.065 0.000 1.059 22 G CA 0.583 45.731 45.100 0.081 0.000 1.050 22 G HN 0.445 nan 8.290 nan 0.000 0.508 23 S N -1.187 114.554 115.700 0.068 0.000 2.625 23 S HA 0.889 5.360 4.470 0.003 0.000 0.271 23 S C -2.937 171.678 174.600 0.024 0.000 1.161 23 S CA -1.132 57.097 58.200 0.048 0.000 0.820 23 S CB 3.092 66.329 63.200 0.061 0.000 1.137 23 S HN 0.266 nan 8.310 nan 0.000 0.470 24 P HA 0.318 nan 4.420 nan 0.000 0.269 24 P C -0.801 176.465 177.300 -0.056 0.000 1.215 24 P CA -0.081 62.998 63.100 -0.035 0.000 0.780 24 P CB 0.235 31.918 31.700 -0.029 0.000 0.898 25 A N 4.120 126.836 122.820 -0.173 0.000 2.316 25 A HA 0.435 4.757 4.320 0.003 0.000 0.311 25 A C 0.377 177.829 177.584 -0.219 0.000 1.339 25 A CA -0.627 51.197 52.037 -0.355 0.000 0.960 25 A CB -0.775 17.711 19.000 -0.856 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 1.962 122.524 120.570 -0.014 0.000 2.440 26 I HA 0.209 4.380 4.170 0.003 0.000 0.294 26 I C 0.960 177.100 176.117 0.039 0.000 0.995 26 I CA -0.324 60.979 61.300 0.005 0.000 1.306 26 I CB 0.963 38.982 38.000 0.031 0.000 1.407 26 I HN 0.825 nan 8.210 nan 0.000 0.501 27 N N 2.914 121.610 118.700 -0.008 0.000 2.741 27 N HA -0.155 4.587 4.740 0.003 0.000 0.250 27 N C -0.907 174.602 175.510 -0.001 0.000 1.115 27 N CA 0.353 53.402 53.050 -0.002 0.000 0.724 27 N CB -0.824 37.675 38.487 0.020 0.000 1.090 27 N HN 0.326 nan 8.380 nan 0.000 0.558 28 V N 0.590 120.468 119.914 -0.061 0.000 2.488 28 V HA 0.618 4.739 4.120 0.003 0.000 0.277 28 V C 1.166 177.206 176.094 -0.090 0.000 1.046 28 V CA -0.275 61.971 62.300 -0.090 0.000 0.986 28 V CB 1.048 32.718 31.823 -0.254 0.000 0.989 28 V HN 0.425 nan 8.190 nan 0.000 0.475 29 A N 5.450 128.238 122.820 -0.054 0.000 2.440 29 A HA 0.587 4.909 4.320 0.003 0.000 0.251 29 A C -0.347 177.178 177.584 -0.099 0.000 1.089 29 A CA -0.146 51.841 52.037 -0.083 0.000 0.779 29 A CB 0.351 19.352 19.000 0.001 0.000 1.022 29 A HN 0.724 nan 8.150 nan 0.000 0.492 30 V N 4.765 124.549 119.914 -0.217 0.000 2.577 30 V HA 0.362 4.484 4.120 0.003 0.000 0.303 30 V C -0.630 175.269 176.094 -0.325 0.000 1.042 30 V CA -0.573 61.624 62.300 -0.172 0.000 0.872 30 V CB 1.575 33.308 31.823 -0.151 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 3.129 122.122 119.070 -0.128 0.000 2.505 31 H HA 0.626 5.183 4.556 0.002 0.000 0.338 31 H C -1.049 174.080 175.328 -0.331 0.000 1.057 31 H CA -0.469 55.419 56.048 -0.268 0.000 1.202 31 H CB 2.514 32.124 29.762 -0.252 0.000 1.466 31 H HN 0.411 nan 8.280 nan 0.000 0.499 32 V N 4.794 124.529 119.914 -0.298 0.000 2.513 32 V HA 0.360 4.482 4.120 0.003 0.000 0.299 32 V C -0.466 175.452 176.094 -0.293 0.000 1.035 32 V CA -0.616 61.622 62.300 -0.104 0.000 0.889 32 V CB 1.119 33.051 31.823 0.181 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.603 122.681 119.950 0.213 0.000 2.577 33 F HA 0.731 5.260 4.527 0.002 0.000 0.318 33 F C 0.158 176.123 175.800 0.275 0.000 1.065 33 F CA -0.803 57.351 58.000 0.257 0.000 0.929 33 F CB 1.974 41.057 39.000 0.140 0.000 1.237 33 F HN 0.310 nan 8.300 nan 0.000 0.468 34 R N 1.878 122.623 120.500 0.408 0.000 2.561 34 R HA 0.333 4.675 4.340 0.003 0.000 0.297 34 R C -0.934 175.349 176.300 -0.028 0.000 0.969 34 R CA -0.889 55.159 56.100 -0.088 0.000 0.879 34 R CB 1.367 31.385 30.300 -0.469 0.000 1.178 34 R HN 0.496 nan 8.270 nan 0.000 0.445 35 K N 2.530 122.717 120.400 -0.355 0.000 2.416 35 K HA 0.148 4.469 4.320 0.003 0.000 0.283 35 K C -0.396 175.973 176.600 -0.385 0.000 1.037 35 K CA 0.166 56.061 56.287 -0.652 0.000 0.995 35 K CB 1.255 33.219 32.500 -0.893 0.000 0.938 35 K HN 0.701 nan 8.250 nan 0.000 0.475 36 A N 2.730 125.374 122.820 -0.293 0.000 2.257 36 A HA 0.459 4.780 4.320 0.003 0.000 0.289 36 A C 1.271 178.741 177.584 -0.191 0.000 1.095 36 A CA 0.372 52.300 52.037 -0.182 0.000 0.836 36 A CB 0.600 19.536 19.000 -0.106 0.000 1.111 36 A HN 0.780 nan 8.150 nan 0.000 0.497 37 A N 0.422 123.162 122.820 -0.134 0.000 1.978 37 A HA -0.154 4.167 4.320 0.003 0.000 0.220 37 A C 1.316 178.831 177.584 -0.114 0.000 1.170 37 A CA 2.079 54.045 52.037 -0.118 0.000 0.636 37 A CB -0.763 18.188 19.000 -0.083 0.000 0.810 37 A HN 0.908 nan 8.150 nan 0.000 0.448 38 D N -1.427 118.910 120.400 -0.105 0.000 2.348 38 D HA -0.006 4.635 4.640 0.003 0.000 0.248 38 D C 0.327 176.549 176.300 -0.130 0.000 1.142 38 D CA 0.766 54.709 54.000 -0.096 0.000 0.904 38 D CB -0.439 40.319 40.800 -0.071 0.000 0.901 38 D HN 0.352 nan 8.370 nan 0.000 0.523 39 D N -0.700 119.590 120.400 -0.183 0.000 3.059 39 D HA -0.180 4.461 4.640 0.003 0.000 0.220 39 D C -0.593 175.518 176.300 -0.316 0.000 1.169 39 D CA 1.532 55.384 54.000 -0.246 0.000 0.902 39 D CB -1.497 39.199 40.800 -0.173 0.000 1.116 39 D HN 0.556 nan 8.370 nan 0.000 0.417 40 T N -3.497 110.883 114.554 -0.290 0.000 2.940 40 T HA 0.634 4.986 4.350 0.003 0.000 0.288 40 T C 0.104 174.618 174.700 -0.310 0.000 1.033 40 T CA -0.854 61.092 62.100 -0.256 0.000 1.033 40 T CB 1.007 69.818 68.868 -0.095 0.000 1.079 40 T HN 0.191 nan 8.240 nan 0.000 0.496 41 W N 1.413 122.667 121.300 -0.077 0.000 2.311 41 W HA 0.454 5.115 4.660 0.001 0.000 0.310 41 W C 0.391 176.939 176.519 0.048 0.000 1.274 41 W CA -0.559 56.750 57.345 -0.060 0.000 1.215 41 W CB 0.775 30.100 29.460 -0.225 0.000 1.227 41 W HN 0.485 nan 8.180 nan 0.000 0.523 42 E N 4.291 124.737 120.200 0.410 0.000 2.171 42 E HA 0.299 4.650 4.350 0.003 0.000 0.271 42 E C -2.315 174.598 176.600 0.522 0.000 0.916 42 E CA -2.513 54.105 56.400 0.363 0.000 0.774 42 E CB 1.133 30.956 29.700 0.204 0.000 1.128 42 E HN -0.015 nan 8.360 nan 0.000 0.403 43 P HA -0.076 nan 4.420 nan 0.000 0.261 43 P C -0.254 177.167 177.300 0.203 0.000 1.173 43 P CA 0.559 63.784 63.100 0.209 0.000 0.760 43 P CB 0.194 31.980 31.700 0.144 0.000 0.783 44 F N 3.553 123.478 119.950 -0.041 0.000 2.531 44 F HA 0.584 5.113 4.527 0.003 0.000 0.273 44 F C -0.016 175.778 175.800 -0.010 0.000 0.960 44 F CA 0.549 58.574 58.000 0.042 0.000 1.207 44 F CB 0.456 39.557 39.000 0.167 0.000 1.012 44 F HN 0.373 nan 8.300 nan 0.000 0.738 45 A N -0.115 122.646 122.820 -0.098 0.000 2.599 45 A HA 0.668 4.990 4.320 0.003 0.000 0.294 45 A C -1.054 176.422 177.584 -0.180 0.000 1.055 45 A CA 0.103 52.015 52.037 -0.209 0.000 0.683 45 A CB 0.622 19.480 19.000 -0.236 0.000 1.278 45 A HN 0.623 nan 8.150 nan 0.000 0.412 46 S N -0.578 114.997 115.700 -0.209 0.000 2.636 46 S HA 0.987 5.459 4.470 0.003 0.000 0.268 46 S C -0.154 174.301 174.600 -0.243 0.000 1.159 46 S CA 0.083 58.112 58.200 -0.284 0.000 0.815 46 S CB 0.975 63.913 63.200 -0.437 0.000 1.130 46 S HN 2.760 nan 8.310 nan 0.000 0.471 47 G N 0.138 108.772 108.800 -0.278 0.000 2.325 47 G HA2 0.512 4.473 3.960 0.003 0.000 0.295 47 G HA3 0.512 4.473 3.960 0.003 0.000 0.295 47 G C -2.426 172.363 174.900 -0.186 0.000 1.274 47 G CA -0.911 44.072 45.100 -0.194 0.000 0.857 47 G HN 0.718 nan 8.290 nan 0.000 0.499 48 K N 0.523 120.845 120.400 -0.129 0.000 2.371 48 K HA 0.595 4.917 4.320 0.003 0.000 0.251 48 K C -0.039 176.503 176.600 -0.096 0.000 0.934 48 K CA -0.647 55.576 56.287 -0.108 0.000 0.798 48 K CB 2.146 34.601 32.500 -0.076 0.000 1.204 48 K HN 0.836 nan 8.250 nan 0.000 0.427 49 T N -0.825 113.666 114.554 -0.105 0.000 2.926 49 T HA 0.070 4.422 4.350 0.003 0.000 0.307 49 T C 0.858 175.519 174.700 -0.065 0.000 1.059 49 T CA -0.628 61.409 62.100 -0.104 0.000 1.122 49 T CB 0.836 69.623 68.868 -0.134 0.000 0.972 49 T HN 0.590 nan 8.240 nan 0.000 0.545 50 S N 1.514 117.187 115.700 -0.045 0.000 2.632 50 S HA 0.154 4.625 4.470 0.003 0.000 0.267 50 S C 1.470 176.061 174.600 -0.016 0.000 1.193 50 S CA -0.263 57.928 58.200 -0.015 0.000 1.003 50 S CB 0.490 63.701 63.200 0.019 0.000 1.073 50 S HN 0.909 nan 8.310 nan 0.000 0.553 51 E N 0.689 120.888 120.200 -0.003 0.000 2.265 51 E HA -0.144 4.208 4.350 0.003 0.000 0.196 51 E C 1.604 178.203 176.600 -0.002 0.000 0.996 51 E CA 1.558 57.958 56.400 -0.000 0.000 0.832 51 E CB -0.747 28.955 29.700 0.003 0.000 0.756 51 E HN 0.673 nan 8.360 nan 0.000 0.491 52 S N -0.587 115.115 115.700 0.002 0.000 2.593 52 S HA 0.322 4.794 4.470 0.003 0.000 0.217 52 S C 1.552 176.137 174.600 -0.024 0.000 0.966 52 S CA 0.383 58.584 58.200 0.002 0.000 0.914 52 S CB -0.025 63.191 63.200 0.028 0.000 0.776 52 S HN 0.532 nan 8.310 nan 0.000 0.523 53 G N 0.502 109.273 108.800 -0.048 0.000 2.143 53 G HA2 -0.231 3.730 3.960 0.003 0.000 0.249 53 G HA3 -0.231 3.730 3.960 0.003 0.000 0.249 53 G C -0.294 174.536 174.900 -0.117 0.000 0.981 53 G CA 0.234 45.279 45.100 -0.092 0.000 0.665 53 G HN 0.618 nan 8.290 nan 0.000 0.528 54 E N -0.873 119.263 120.200 -0.106 0.000 2.207 54 E HA 0.673 5.024 4.350 0.003 0.000 0.270 54 E C -0.830 175.624 176.600 -0.244 0.000 0.927 54 E CA -1.048 55.226 56.400 -0.211 0.000 0.799 54 E CB 2.186 31.747 29.700 -0.232 0.000 1.172 54 E HN 0.190 nan 8.360 nan 0.000 0.404 55 L N 2.996 124.010 121.223 -0.348 0.000 2.372 55 L HA 0.361 4.702 4.340 0.003 0.000 0.273 55 L C -1.495 175.164 176.870 -0.352 0.000 0.989 55 L CA -0.212 54.472 54.840 -0.260 0.000 0.841 55 L CB 0.562 42.510 42.059 -0.185 0.000 1.225 55 L HN 0.553 nan 8.230 nan 0.000 0.414 56 H N 2.689 121.714 119.070 -0.075 0.000 2.615 56 H HA 0.734 5.292 4.556 0.003 0.000 0.346 56 H C 0.900 176.182 175.328 -0.078 0.000 1.200 56 H CA -0.139 55.865 56.048 -0.073 0.000 1.264 56 H CB 1.687 31.414 29.762 -0.059 0.000 1.699 56 H HN 0.757 nan 8.280 nan 0.000 0.567 57 G N 0.263 109.101 108.800 0.062 0.000 2.153 57 G HA2 -0.289 3.672 3.960 0.003 0.000 0.252 57 G HA3 -0.289 3.672 3.960 0.003 0.000 0.252 57 G C 0.865 175.730 174.900 -0.059 0.000 0.994 57 G CA 0.574 45.669 45.100 -0.007 0.000 0.698 57 G HN 0.535 nan 8.290 nan 0.000 0.521 58 L N -1.066 120.109 121.223 -0.081 0.000 2.083 58 L HA 0.172 4.513 4.340 0.003 0.000 0.209 58 L C 1.706 178.489 176.870 -0.145 0.000 1.083 58 L CA 2.039 56.809 54.840 -0.116 0.000 0.752 58 L CB -0.031 41.961 42.059 -0.112 0.000 0.899 58 L HN 0.484 nan 8.230 nan 0.000 0.433 59 T N -2.411 112.075 114.554 -0.115 0.000 2.711 59 T HA 0.404 4.755 4.350 0.003 0.000 0.302 59 T C -0.870 173.813 174.700 -0.028 0.000 1.373 59 T CA -0.232 61.813 62.100 -0.092 0.000 1.000 59 T CB 1.607 70.487 68.868 0.020 0.000 1.483 59 T HN 0.156 nan 8.240 nan 0.000 0.499 60 T N -0.765 113.812 114.554 0.038 0.000 2.926 60 T HA 0.560 4.911 4.350 0.003 0.000 0.289 60 T C 0.926 175.712 174.700 0.143 0.000 1.054 60 T CA -0.634 61.503 62.100 0.062 0.000 1.015 60 T CB 1.564 70.460 68.868 0.047 0.000 1.167 60 T HN 0.634 nan 8.240 nan 0.000 0.526 61 E N 0.256 120.533 120.200 0.130 0.000 2.085 61 E HA -0.178 4.173 4.350 0.003 0.000 0.194 61 E C 1.964 178.665 176.600 0.168 0.000 0.994 61 E CA 1.509 58.009 56.400 0.168 0.000 0.801 61 E CB -0.012 29.759 29.700 0.118 0.000 0.743 61 E HN 0.715 nan 8.360 nan 0.000 0.453 62 E N 0.416 120.692 120.200 0.127 0.000 2.077 62 E HA -0.186 4.165 4.350 0.003 0.000 0.193 62 E C 1.944 178.636 176.600 0.153 0.000 0.989 62 E CA 0.819 57.287 56.400 0.113 0.000 0.800 62 E CB 0.045 29.792 29.700 0.078 0.000 0.746 62 E HN 0.288 nan 8.360 nan 0.000 0.452 63 E N -0.142 120.177 120.200 0.199 0.000 2.299 63 E HA -0.068 4.283 4.350 0.003 0.000 0.193 63 E C 0.332 177.228 176.600 0.493 0.000 0.998 63 E CA 0.116 56.688 56.400 0.286 0.000 0.851 63 E CB 0.079 29.896 29.700 0.194 0.000 0.795 63 E HN 0.079 nan 8.360 nan 0.000 0.492 64 F N 3.062 123.165 119.950 0.255 0.000 2.573 64 F HA 0.105 4.633 4.527 0.002 0.000 0.349 64 F C 0.192 176.052 175.800 0.100 0.000 1.213 64 F CA -1.173 56.943 58.000 0.194 0.000 1.300 64 F CB -0.242 38.809 39.000 0.085 0.000 1.661 64 F HN -0.342 nan 8.300 nan 0.000 0.616 65 V N 0.711 120.606 119.914 -0.033 0.000 3.036 65 V HA 0.394 4.516 4.120 0.003 0.000 0.308 65 V C 0.456 176.409 176.094 -0.235 0.000 1.070 65 V CA -1.149 61.087 62.300 -0.106 0.000 1.056 65 V CB 0.710 32.530 31.823 -0.006 0.000 1.084 65 V HN 0.469 nan 8.190 nan 0.000 0.471 66 E N 1.015 121.116 120.200 -0.164 0.000 2.467 66 E HA 0.436 4.787 4.350 0.003 0.000 0.264 66 E C 0.410 176.934 176.600 -0.127 0.000 1.020 66 E CA 1.107 57.426 56.400 -0.134 0.000 0.945 66 E CB 0.386 30.043 29.700 -0.072 0.000 0.942 66 E HN 1.237 nan 8.360 nan 0.000 0.449 67 G N 1.229 109.953 108.800 -0.127 0.000 2.343 67 G HA2 0.204 4.166 3.960 0.003 0.000 0.289 67 G HA3 0.204 4.166 3.960 0.003 0.000 0.289 67 G C -1.413 173.300 174.900 -0.312 0.000 1.295 67 G CA -1.081 43.855 45.100 -0.273 0.000 0.869 67 G HN 0.388 nan 8.290 nan 0.000 0.522 68 I N 0.636 120.938 120.570 -0.447 0.000 2.359 68 I HA 0.531 4.703 4.170 0.003 0.000 0.294 68 I C -0.884 174.969 176.117 -0.440 0.000 0.987 68 I CA -0.660 60.452 61.300 -0.314 0.000 1.225 68 I CB 1.400 39.281 38.000 -0.198 0.000 1.366 68 I HN 0.417 nan 8.210 nan 0.000 0.466 69 Y N 4.736 124.841 120.300 -0.325 0.000 2.524 69 Y HA 0.508 5.059 4.550 0.002 0.000 0.344 69 Y C -0.127 175.669 175.900 -0.173 0.000 1.012 69 Y CA -0.878 57.054 58.100 -0.280 0.000 1.068 69 Y CB 1.995 40.014 38.460 -0.735 0.000 1.249 69 Y HN 0.373 nan 8.280 nan 0.000 0.468 70 K N 1.949 122.375 120.400 0.043 0.000 2.426 70 K HA 0.705 5.027 4.320 0.003 0.000 0.254 70 K C -2.097 174.584 176.600 0.134 0.000 0.936 70 K CA -0.601 55.613 56.287 -0.122 0.000 0.801 70 K CB 1.484 33.473 32.500 -0.852 0.000 1.139 70 K HN 0.540 nan 8.250 nan 0.000 0.424 71 V N 4.225 124.249 119.914 0.183 0.000 2.347 71 V HA 0.284 4.405 4.120 0.003 0.000 0.280 71 V C -0.534 175.631 176.094 0.118 0.000 1.021 71 V CA -0.664 61.736 62.300 0.167 0.000 0.847 71 V CB 1.295 33.229 31.823 0.186 0.000 0.990 71 V HN 0.798 nan 8.190 nan 0.000 0.444 72 E N 5.091 125.363 120.200 0.120 0.000 2.151 72 E HA 0.551 4.903 4.350 0.003 0.000 0.275 72 E C -1.042 175.592 176.600 0.057 0.000 0.936 72 E CA -0.514 55.934 56.400 0.081 0.000 0.777 72 E CB 2.491 32.167 29.700 -0.039 0.000 1.108 72 E HN 0.552 nan 8.360 nan 0.000 0.401 73 I N 2.697 123.284 120.570 0.028 0.000 2.339 73 I HA 0.116 4.288 4.170 0.003 0.000 0.290 73 I C -0.360 175.769 176.117 0.020 0.000 0.994 73 I CA -0.710 60.573 61.300 -0.028 0.000 1.191 73 I CB 1.227 39.156 38.000 -0.119 0.000 1.343 73 I HN 0.305 nan 8.210 nan 0.000 0.458 74 D N 5.087 125.508 120.400 0.034 0.000 2.551 74 D HA 0.024 4.665 4.640 0.003 0.000 0.223 74 D C 1.598 177.933 176.300 0.058 0.000 1.144 74 D CA 0.098 54.144 54.000 0.077 0.000 1.025 74 D CB 0.593 41.450 40.800 0.094 0.000 1.085 74 D HN 0.624 nan 8.370 nan 0.000 0.506 75 T N -1.427 113.169 114.554 0.070 0.000 2.857 75 T HA -0.178 4.173 4.350 0.003 0.000 0.266 75 T C 1.795 176.625 174.700 0.217 0.000 1.048 75 T CA 0.664 62.812 62.100 0.080 0.000 1.139 75 T CB 0.169 69.126 68.868 0.147 0.000 0.874 75 T HN 0.204 nan 8.240 nan 0.000 0.455 76 K N 1.216 121.757 120.400 0.236 0.000 2.032 76 K HA -0.114 4.208 4.320 0.003 0.000 0.209 76 K C 2.545 179.260 176.600 0.192 0.000 1.048 76 K CA 1.727 58.159 56.287 0.242 0.000 0.927 76 K CB -0.435 32.154 32.500 0.148 0.000 0.712 76 K HN 0.345 nan 8.250 nan 0.000 0.441 77 S N -0.105 115.672 115.700 0.130 0.000 2.382 77 S HA -0.179 4.292 4.470 0.003 0.000 0.228 77 S C 1.582 176.223 174.600 0.068 0.000 1.027 77 S CA 1.301 59.554 58.200 0.089 0.000 0.991 77 S CB -0.515 62.729 63.200 0.074 0.000 0.823 77 S HN 0.435 nan 8.310 nan 0.000 0.469 78 Y N 0.995 121.240 120.300 -0.091 0.000 2.097 78 Y HA -0.213 4.338 4.550 0.003 0.000 0.282 78 Y C 1.915 177.702 175.900 -0.189 0.000 1.152 78 Y CA 1.363 59.327 58.100 -0.226 0.000 1.136 78 Y CB -0.695 37.496 38.460 -0.447 0.000 0.975 78 Y HN 0.279 nan 8.280 nan 0.000 0.498 79 W N 0.706 122.013 121.300 0.012 0.000 2.358 79 W HA -0.156 4.505 4.660 0.002 0.000 0.303 79 W C 2.632 179.097 176.519 -0.089 0.000 1.208 79 W CA 1.367 58.671 57.345 -0.069 0.000 1.274 79 W CB -0.399 29.103 29.460 0.069 0.000 1.138 79 W HN -0.088 nan 8.180 nan 0.000 0.515 80 K N 0.281 120.787 120.400 0.175 0.000 2.089 80 K HA -0.241 4.081 4.320 0.003 0.000 0.210 80 K C 2.125 178.737 176.600 0.019 0.000 1.048 80 K CA 1.744 58.084 56.287 0.088 0.000 0.926 80 K CB -0.433 32.110 32.500 0.073 0.000 0.714 80 K HN 0.143 nan 8.250 nan 0.000 0.448 81 A N 0.328 123.119 122.820 -0.048 0.000 2.066 81 A HA -0.039 4.283 4.320 0.003 0.000 0.218 81 A C 1.733 179.253 177.584 -0.107 0.000 1.157 81 A CA 0.947 52.934 52.037 -0.083 0.000 0.670 81 A CB -0.195 18.737 19.000 -0.112 0.000 0.804 81 A HN 0.242 nan 8.150 nan 0.000 0.453 82 L N -1.552 119.592 121.223 -0.132 0.000 2.607 82 L HA 0.240 4.582 4.340 0.003 0.000 0.228 82 L C 1.547 178.428 176.870 0.018 0.000 1.123 82 L CA 0.462 55.254 54.840 -0.080 0.000 0.890 82 L CB -0.112 41.877 42.059 -0.117 0.000 1.103 82 L HN 0.511 nan 8.230 nan 0.000 0.468 83 G N 1.469 110.291 108.800 0.036 0.000 2.160 83 G HA2 -0.280 3.682 3.960 0.003 0.000 0.251 83 G HA3 -0.280 3.682 3.960 0.003 0.000 0.251 83 G C 0.030 174.975 174.900 0.074 0.000 1.008 83 G CA 0.022 45.152 45.100 0.050 0.000 0.724 83 G HN 0.314 nan 8.290 nan 0.000 0.514 84 I N 0.680 121.325 120.570 0.125 0.000 2.441 84 I HA 0.447 4.619 4.170 0.003 0.000 0.295 84 I C 0.745 176.911 176.117 0.082 0.000 0.994 84 I CA -0.756 60.606 61.300 0.104 0.000 1.144 84 I CB 2.018 40.104 38.000 0.143 0.000 1.314 84 I HN 0.112 nan 8.210 nan 0.000 0.445 85 S N 7.620 123.340 115.700 0.033 0.000 2.455 85 S HA 0.370 4.841 4.470 0.003 0.000 0.278 85 S C -2.244 172.344 174.600 -0.020 0.000 1.216 85 S CA -1.038 57.190 58.200 0.046 0.000 1.055 85 S CB 0.125 63.375 63.200 0.084 0.000 0.939 85 S HN 0.348 nan 8.310 nan 0.000 0.494 86 P HA 0.353 nan 4.420 nan 0.000 0.287 86 P C -0.002 177.130 177.300 -0.279 0.000 1.290 86 P CA -0.751 62.250 63.100 -0.165 0.000 0.889 86 P CB 0.908 32.676 31.700 0.114 0.000 1.190 87 F N 0.570 120.111 119.950 -0.681 0.000 2.315 87 F HA 0.195 4.723 4.527 0.003 0.000 0.284 87 F C 0.778 176.308 175.800 -0.450 0.000 1.049 87 F CA 0.703 58.221 58.000 -0.804 0.000 1.323 87 F CB -0.575 37.629 39.000 -1.328 0.000 1.113 87 F HN 0.271 nan 8.300 nan 0.000 0.544 88 H N 1.041 120.037 119.070 -0.124 0.000 2.629 88 H HA 0.131 4.688 4.556 0.002 0.000 0.357 88 H C 1.231 176.489 175.328 -0.116 0.000 1.121 88 H CA 0.119 56.084 56.048 -0.138 0.000 1.406 88 H CB 0.708 30.538 29.762 0.113 0.000 1.456 88 H HN 0.109 nan 8.280 nan 0.000 0.579 89 E N 1.737 121.905 120.200 -0.054 0.000 2.072 89 E HA -0.092 4.260 4.350 0.003 0.000 0.191 89 E C 0.451 177.143 176.600 0.153 0.000 0.985 89 E CA 1.275 57.693 56.400 0.031 0.000 0.801 89 E CB 0.110 29.833 29.700 0.038 0.000 0.750 89 E HN 0.750 nan 8.360 nan 0.000 0.452 90 H N -2.991 116.114 119.070 0.059 0.000 2.967 90 H HA 0.635 5.193 4.556 0.003 0.000 0.318 90 H C -1.272 173.984 175.328 -0.119 0.000 1.375 90 H CA -0.771 55.271 56.048 -0.010 0.000 1.132 90 H CB 0.764 30.513 29.762 -0.022 0.000 1.848 90 H HN -0.044 nan 8.280 nan 0.000 0.524 91 A N 1.185 123.860 122.820 -0.241 0.000 2.301 91 A HA 0.569 4.890 4.320 0.003 0.000 0.312 91 A C -0.745 176.736 177.584 -0.171 0.000 1.182 91 A CA -0.555 51.051 52.037 -0.718 0.000 0.826 91 A CB 0.557 18.816 19.000 -1.235 0.000 1.134 91 A HN 0.603 nan 8.150 nan 0.000 0.501 92 E N 0.405 120.583 120.200 -0.037 0.000 2.266 92 E HA 0.608 4.960 4.350 0.003 0.000 0.268 92 E C -1.317 175.366 176.600 0.138 0.000 0.879 92 E CA -0.631 55.839 56.400 0.118 0.000 0.762 92 E CB 2.207 31.999 29.700 0.153 0.000 1.199 92 E HN 0.259 nan 8.360 nan 0.000 0.422 93 V N 2.337 122.340 119.914 0.149 0.000 2.447 93 V HA 0.412 4.534 4.120 0.003 0.000 0.292 93 V C -0.967 175.301 176.094 0.291 0.000 1.021 93 V CA -0.826 61.601 62.300 0.212 0.000 0.850 93 V CB 1.678 33.616 31.823 0.190 0.000 1.005 93 V HN 0.494 nan 8.190 nan 0.000 0.426 94 V N 6.633 126.716 119.914 0.281 0.000 2.448 94 V HA 0.733 4.855 4.120 0.003 0.000 0.295 94 V C -0.528 175.791 176.094 0.375 0.000 1.025 94 V CA -0.511 61.947 62.300 0.264 0.000 0.859 94 V CB 1.308 33.244 31.823 0.189 0.000 0.988 94 V HN 0.817 nan 8.190 nan 0.000 0.431 95 F N 1.348 121.425 119.950 0.212 0.000 2.668 95 F HA 0.781 5.309 4.527 0.002 0.000 0.309 95 F C -0.482 175.447 175.800 0.215 0.000 1.117 95 F CA -0.811 57.307 58.000 0.197 0.000 0.951 95 F CB 1.527 40.644 39.000 0.196 0.000 1.323 95 F HN 0.239 nan 8.300 nan 0.000 0.451 96 T N 2.244 116.956 114.554 0.264 0.000 2.799 96 T HA 0.702 5.054 4.350 0.003 0.000 0.286 96 T C -0.167 174.704 174.700 0.285 0.000 0.973 96 T CA -0.236 61.946 62.100 0.137 0.000 1.035 96 T CB 1.194 70.125 68.868 0.105 0.000 0.932 96 T HN 0.906 nan 8.240 nan 0.000 0.469 97 A N 3.994 126.885 122.820 0.119 0.000 2.289 97 A HA 0.610 4.931 4.320 0.003 0.000 0.298 97 A C 0.171 177.797 177.584 0.070 0.000 1.208 97 A CA -0.662 51.408 52.037 0.056 0.000 0.845 97 A CB 0.250 18.960 19.000 -0.483 0.000 1.125 97 A HN 0.721 nan 8.150 nan 0.000 0.517 98 N N 2.179 120.999 118.700 0.201 0.000 2.296 98 N HA 0.222 4.963 4.740 0.003 0.000 0.294 98 N C -1.753 173.842 175.510 0.142 0.000 1.033 98 N CA -0.456 52.672 53.050 0.130 0.000 0.839 98 N CB 1.770 40.336 38.487 0.131 0.000 1.395 98 N HN 0.544 nan 8.380 nan 0.000 0.479 99 D N 1.092 121.538 120.400 0.078 0.000 2.308 99 D HA 0.231 4.873 4.640 0.003 0.000 0.251 99 D C -0.212 176.128 176.300 0.066 0.000 1.127 99 D CA 0.447 54.493 54.000 0.077 0.000 0.876 99 D CB 0.817 41.645 40.800 0.046 0.000 1.176 99 D HN 0.503 nan 8.370 nan 0.000 0.446 100 S N 0.573 116.313 115.700 0.066 0.000 2.787 100 S HA 0.527 4.998 4.470 0.003 0.000 0.140 100 S C 0.376 174.998 174.600 0.037 0.000 1.240 100 S CA -0.311 57.916 58.200 0.044 0.000 1.163 100 S CB 0.183 63.407 63.200 0.039 0.000 1.652 100 S HN 0.813 nan 8.310 nan 0.000 0.443 101 G N 2.593 111.417 108.800 0.039 0.000 2.782 101 G HA2 -0.059 3.902 3.960 0.003 0.000 0.228 101 G HA3 -0.059 3.902 3.960 0.003 0.000 0.228 101 G C -3.077 171.852 174.900 0.049 0.000 1.372 101 G CA -0.529 44.593 45.100 0.036 0.000 0.862 101 G HN 0.638 nan 8.290 nan 0.000 0.547 102 P HA 0.543 nan 4.420 nan 0.000 0.276 102 P C -0.320 177.013 177.300 0.055 0.000 1.253 102 P CA 0.117 63.252 63.100 0.059 0.000 0.766 102 P CB 1.015 32.742 31.700 0.045 0.000 0.845 103 R N 2.867 123.426 120.500 0.098 0.000 2.621 103 R HA 0.512 4.853 4.340 0.003 0.000 0.292 103 R C -0.075 176.318 176.300 0.154 0.000 0.969 103 R CA -0.577 55.563 56.100 0.067 0.000 0.887 103 R CB 1.998 32.319 30.300 0.035 0.000 1.180 103 R HN 0.389 nan 8.270 nan 0.000 0.450 104 R N 2.107 122.640 120.500 0.056 0.000 2.562 104 R HA 0.450 4.791 4.340 0.003 0.000 0.298 104 R C -1.020 175.305 176.300 0.041 0.000 0.961 104 R CA -0.692 55.480 56.100 0.121 0.000 0.881 104 R CB 1.410 31.742 30.300 0.052 0.000 1.159 104 R HN 0.432 nan 8.270 nan 0.000 0.450 105 Y N 0.630 120.913 120.300 -0.029 0.000 2.331 105 Y HA 0.333 4.884 4.550 0.002 0.000 0.338 105 Y C 0.206 176.022 175.900 -0.141 0.000 0.992 105 Y CA -0.594 57.453 58.100 -0.088 0.000 1.121 105 Y CB 2.259 40.662 38.460 -0.095 0.000 1.184 105 Y HN 0.453 nan 8.280 nan 0.000 0.469 106 T N 5.597 120.137 114.554 -0.023 0.000 2.786 106 T HA 0.551 4.902 4.350 0.003 0.000 0.283 106 T C -0.259 174.386 174.700 -0.090 0.000 0.992 106 T CA -0.491 61.571 62.100 -0.063 0.000 0.954 106 T CB 0.257 69.088 68.868 -0.061 0.000 0.934 106 T HN 0.379 nan 8.240 nan 0.000 0.440 107 I N 3.206 123.711 120.570 -0.108 0.000 2.339 107 I HA 0.608 4.780 4.170 0.003 0.000 0.290 107 I C 0.255 176.322 176.117 -0.084 0.000 0.994 107 I CA -0.764 60.470 61.300 -0.110 0.000 1.191 107 I CB 1.196 39.120 38.000 -0.127 0.000 1.343 107 I HN 0.615 nan 8.210 nan 0.000 0.458 108 A N 5.477 128.260 122.820 -0.061 0.000 2.350 108 A HA 0.936 5.258 4.320 0.003 0.000 0.324 108 A C -0.689 176.880 177.584 -0.026 0.000 1.118 108 A CA -0.515 51.490 52.037 -0.052 0.000 0.783 108 A CB 1.532 20.507 19.000 -0.042 0.000 1.236 108 A HN 0.766 nan 8.150 nan 0.000 0.457 109 A N 1.332 124.130 122.820 -0.038 0.000 2.393 109 A HA 0.677 4.998 4.320 0.003 0.000 0.306 109 A C -1.329 176.254 177.584 -0.001 0.000 1.050 109 A CA -0.434 51.600 52.037 -0.004 0.000 0.724 109 A CB 1.190 20.154 19.000 -0.060 0.000 1.248 109 A HN 1.564 nan 8.150 nan 0.000 0.424 110 L N 3.222 124.486 121.223 0.067 0.000 2.305 110 L HA 0.673 5.014 4.340 0.003 0.000 0.284 110 L C -1.204 175.766 176.870 0.167 0.000 1.013 110 L CA -0.238 54.653 54.840 0.084 0.000 0.819 110 L CB 0.814 42.924 42.059 0.084 0.000 1.227 110 L HN 0.606 nan 8.230 nan 0.000 0.417 111 L N 4.484 125.821 121.223 0.189 0.000 2.307 111 L HA 0.667 5.009 4.340 0.003 0.000 0.284 111 L C -0.022 177.199 176.870 0.586 0.000 1.023 111 L CA -0.376 54.690 54.840 0.377 0.000 0.810 111 L CB 1.695 43.927 42.059 0.287 0.000 1.231 111 L HN 0.622 nan 8.230 nan 0.000 0.423 112 S N 2.079 118.092 115.700 0.520 0.000 2.634 112 S HA 0.456 4.927 4.470 0.003 0.000 0.296 112 S C -2.014 172.598 174.600 0.020 0.000 1.104 112 S CA -1.070 57.300 58.200 0.284 0.000 0.920 112 S CB 2.335 65.632 63.200 0.161 0.000 1.111 112 S HN 0.367 nan 8.310 nan 0.000 0.493 113 P HA -0.070 nan 4.420 nan 0.000 0.216 113 P C 0.065 177.298 177.300 -0.111 0.000 1.153 113 P CA 1.415 64.129 63.100 -0.643 0.000 0.858 113 P CB 0.057 31.488 31.700 -0.449 0.000 0.789 114 Y N -2.005 118.264 120.300 -0.053 0.000 2.636 114 Y HA 0.455 5.006 4.550 0.002 0.000 0.260 114 Y C 0.690 176.671 175.900 0.134 0.000 1.177 114 Y CA -0.125 57.967 58.100 -0.014 0.000 1.209 114 Y CB 0.514 38.856 38.460 -0.196 0.000 1.166 114 Y HN -0.168 nan 8.280 nan 0.000 0.531 115 S N 0.020 115.940 115.700 0.366 0.000 2.550 115 S HA 0.666 5.137 4.470 0.003 0.000 0.270 115 S C -1.790 172.995 174.600 0.309 0.000 1.145 115 S CA -0.503 57.867 58.200 0.283 0.000 0.852 115 S CB 0.903 64.182 63.200 0.133 0.000 1.119 115 S HN 0.184 nan 8.310 nan 0.000 0.465 116 Y N -0.265 120.073 120.300 0.063 0.000 2.571 116 Y HA 0.844 5.396 4.550 0.004 0.000 0.341 116 Y C -1.012 174.898 175.900 0.016 0.000 1.076 116 Y CA -0.898 57.221 58.100 0.032 0.000 1.029 116 Y CB 1.241 39.688 38.460 -0.022 0.000 1.308 116 Y HN 0.433 nan 8.280 nan 0.000 0.461 117 S N 1.643 117.464 115.700 0.200 0.000 2.519 117 S HA 0.620 5.092 4.470 0.003 0.000 0.309 117 S C -0.933 173.769 174.600 0.170 0.000 1.100 117 S CA -0.723 57.539 58.200 0.104 0.000 1.059 117 S CB 1.671 64.908 63.200 0.061 0.000 1.008 117 S HN 0.821 nan 8.310 nan 0.000 0.478 118 T N 1.714 116.359 114.554 0.151 0.000 2.863 118 T HA 0.731 5.083 4.350 0.003 0.000 0.285 118 T C -0.705 174.031 174.700 0.060 0.000 1.009 118 T CA -0.253 61.922 62.100 0.124 0.000 0.989 118 T CB 1.691 70.668 68.868 0.182 0.000 1.004 118 T HN 0.552 nan 8.240 nan 0.000 0.455 119 T N 1.677 116.246 114.554 0.025 0.000 2.883 119 T HA 0.785 5.136 4.350 0.003 0.000 0.296 119 T C -1.583 173.099 174.700 -0.031 0.000 1.117 119 T CA -0.396 61.704 62.100 0.001 0.000 1.006 119 T CB 1.354 70.220 68.868 -0.003 0.000 1.191 119 T HN 0.913 nan 8.240 nan 0.000 0.508 120 A N 2.046 124.838 122.820 -0.046 0.000 2.355 120 A HA 0.782 5.103 4.320 0.003 0.000 0.317 120 A C -1.206 176.327 177.584 -0.084 0.000 1.094 120 A CA -0.531 51.454 52.037 -0.087 0.000 0.764 120 A CB 1.482 20.414 19.000 -0.114 0.000 1.230 120 A HN 0.700 nan 8.150 nan 0.000 0.448 121 V N 2.916 122.772 119.914 -0.097 0.000 2.407 121 V HA 0.440 4.561 4.120 0.003 0.000 0.291 121 V C -0.607 175.401 176.094 -0.143 0.000 1.018 121 V CA -0.473 61.770 62.300 -0.095 0.000 0.842 121 V CB 1.505 33.288 31.823 -0.066 0.000 0.996 121 V HN 0.645 nan 8.190 nan 0.000 0.426 122 V N 4.708 124.513 119.914 -0.182 0.000 2.350 122 V HA 0.621 4.742 4.120 0.003 0.000 0.285 122 V C 0.261 176.243 176.094 -0.187 0.000 1.014 122 V CA -0.310 61.813 62.300 -0.295 0.000 0.831 122 V CB 1.814 33.380 31.823 -0.428 0.000 1.000 122 V HN 1.010 nan 8.190 nan 0.000 0.433 123 T N 1.065 115.532 114.554 -0.145 0.000 2.908 123 T HA 0.554 4.905 4.350 0.003 0.000 0.290 123 T C -0.391 174.275 174.700 -0.056 0.000 1.034 123 T CA -0.782 61.270 62.100 -0.081 0.000 1.010 123 T CB 2.383 71.220 68.868 -0.052 0.000 1.068 123 T HN 0.460 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.679 118.700 -0.035 0.000 1.763 124 N HA 0.000 4.742 4.740 0.003 0.000 0.220 124 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 124 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667