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 1gko_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 175.021 174.990 0.051 0.000 1.270 10 C CA 0.000 59.044 59.018 0.043 0.000 1.963 10 C CB 0.000 27.777 27.740 0.062 0.000 2.134 11 P HA 0.128 nan 4.420 nan 0.000 0.231 11 P C -0.018 177.290 177.300 0.013 0.000 1.168 11 P CA 0.503 63.676 63.100 0.123 0.000 0.779 11 P CB 0.502 32.392 31.700 0.318 0.000 0.844 12 L N -0.018 121.092 121.223 -0.188 0.000 2.439 12 L HA 0.610 4.950 4.340 0.000 0.000 0.270 12 L C -1.013 175.768 176.870 -0.149 0.000 0.972 12 L CA -0.628 54.071 54.840 -0.235 0.000 0.836 12 L CB 2.146 43.844 42.059 -0.603 0.000 1.255 12 L HN -0.222 nan 8.230 nan 0.000 0.404 13 M N 5.748 125.280 119.600 -0.113 0.000 2.501 13 M HA 0.664 5.144 4.480 0.000 0.000 0.293 13 M C -1.847 174.353 176.300 -0.167 0.000 1.192 13 M CA -0.744 54.448 55.300 -0.180 0.000 0.886 13 M CB 2.279 34.755 32.600 -0.206 0.000 1.710 13 M HN 0.494 nan 8.290 nan 0.000 0.457 14 V N 1.955 121.747 119.914 -0.204 0.000 2.604 14 V HA 0.737 4.857 4.120 0.000 0.000 0.305 14 V C -1.153 174.833 176.094 -0.180 0.000 1.043 14 V CA -0.663 61.543 62.300 -0.157 0.000 0.888 14 V CB 1.989 33.736 31.823 -0.127 0.000 0.995 14 V HN 0.897 nan 8.190 nan 0.000 0.429 15 K N 3.691 124.007 120.400 -0.140 0.000 2.463 15 K HA 0.708 5.028 4.320 0.000 0.000 0.255 15 K C -1.688 174.844 176.600 -0.113 0.000 0.942 15 K CA -0.446 55.765 56.287 -0.127 0.000 0.814 15 K CB 2.021 34.462 32.500 -0.098 0.000 1.122 15 K HN 0.785 nan 8.250 nan 0.000 0.425 16 V N 5.590 125.425 119.914 -0.133 0.000 2.540 16 V HA 0.540 4.660 4.120 0.000 0.000 0.302 16 V C -0.199 175.800 176.094 -0.159 0.000 1.035 16 V CA -0.930 61.275 62.300 -0.158 0.000 0.873 16 V CB 1.810 33.497 31.823 -0.228 0.000 0.992 16 V HN 0.595 nan 8.190 nan 0.000 0.428 17 L N 3.081 124.230 121.223 -0.122 0.000 2.362 17 L HA 0.596 4.936 4.340 0.000 0.000 0.271 17 L C -0.631 176.198 176.870 -0.069 0.000 1.002 17 L CA -0.573 54.216 54.840 -0.084 0.000 0.818 17 L CB 2.294 44.338 42.059 -0.026 0.000 1.298 17 L HN 0.574 nan 8.230 nan 0.000 0.420 18 D N 1.927 122.305 120.400 -0.036 0.000 2.428 18 D HA 0.288 4.928 4.640 0.000 0.000 0.221 18 D C 0.534 176.931 176.300 0.162 0.000 1.123 18 D CA -0.210 53.840 54.000 0.083 0.000 0.869 18 D CB 1.987 42.864 40.800 0.127 0.000 1.032 18 D HN 0.616 nan 8.370 nan 0.000 0.506 19 A N 3.299 126.238 122.820 0.200 0.000 2.206 19 A HA 0.025 4.345 4.320 0.000 0.000 0.211 19 A C 1.875 179.565 177.584 0.177 0.000 1.158 19 A CA 0.264 52.397 52.037 0.160 0.000 0.761 19 A CB 0.250 19.334 19.000 0.140 0.000 0.801 19 A HN 0.477 nan 8.150 nan 0.000 0.473 20 V N -0.782 119.289 119.914 0.263 0.000 2.685 20 V HA -0.009 4.111 4.120 0.000 0.000 0.244 20 V C 2.210 178.421 176.094 0.195 0.000 1.054 20 V CA 1.404 63.838 62.300 0.223 0.000 1.076 20 V CB -0.330 31.646 31.823 0.254 0.000 0.725 20 V HN 0.546 nan 8.190 nan 0.000 0.467 21 R N -0.057 120.579 120.500 0.226 0.000 2.362 21 R HA 0.310 4.650 4.340 0.000 0.000 0.227 21 R C 1.192 177.563 176.300 0.118 0.000 0.905 21 R CA 0.591 56.789 56.100 0.164 0.000 1.067 21 R CB 0.532 30.940 30.300 0.180 0.000 1.078 21 R HN 0.457 nan 8.270 nan 0.000 0.516 22 G N 2.002 110.872 108.800 0.116 0.000 2.359 22 G HA2 -0.287 3.673 3.960 0.000 0.000 0.298 22 G HA3 -0.287 3.673 3.960 0.000 0.000 0.298 22 G C -0.196 174.744 174.900 0.066 0.000 1.030 22 G CA 0.615 45.763 45.100 0.080 0.000 1.149 22 G HN 0.446 nan 8.290 nan 0.000 0.512 23 S N -1.127 114.614 115.700 0.068 0.000 2.636 23 S HA 0.868 5.338 4.470 0.000 0.000 0.268 23 S C -3.141 171.471 174.600 0.021 0.000 1.159 23 S CA -0.817 57.411 58.200 0.047 0.000 0.815 23 S CB 2.830 66.065 63.200 0.058 0.000 1.130 23 S HN 0.364 nan 8.310 nan 0.000 0.471 24 P HA 0.371 nan 4.420 nan 0.000 0.271 24 P C -0.807 176.453 177.300 -0.067 0.000 1.218 24 P CA -0.130 62.947 63.100 -0.038 0.000 0.780 24 P CB 0.555 32.239 31.700 -0.027 0.000 0.901 25 A N 4.709 127.414 122.820 -0.192 0.000 2.506 25 A HA 0.390 4.710 4.320 0.000 0.000 0.320 25 A C 0.527 177.972 177.584 -0.232 0.000 1.424 25 A CA -0.622 51.166 52.037 -0.415 0.000 1.044 25 A CB -0.965 17.540 19.000 -0.825 0.000 1.140 25 A HN 0.449 nan 8.150 nan 0.000 0.538 26 I N 1.557 122.109 120.570 -0.030 0.000 2.581 26 I HA 0.139 4.309 4.170 0.000 0.000 0.288 26 I C 1.075 177.204 176.117 0.020 0.000 1.047 26 I CA -0.272 61.025 61.300 -0.005 0.000 1.374 26 I CB 0.621 38.636 38.000 0.024 0.000 1.423 26 I HN 0.789 nan 8.210 nan 0.000 0.549 27 N N 2.629 121.321 118.700 -0.014 0.000 2.725 27 N HA -0.157 4.583 4.740 0.000 0.000 0.249 27 N C -0.989 174.515 175.510 -0.010 0.000 1.103 27 N CA 0.346 53.390 53.050 -0.010 0.000 0.707 27 N CB -0.776 37.716 38.487 0.009 0.000 1.043 27 N HN 0.333 nan 8.380 nan 0.000 0.553 28 V N 0.471 120.351 119.914 -0.057 0.000 2.465 28 V HA 0.666 4.786 4.120 0.000 0.000 0.279 28 V C 1.061 177.109 176.094 -0.077 0.000 1.045 28 V CA -0.403 61.852 62.300 -0.075 0.000 0.938 28 V CB 1.185 32.890 31.823 -0.197 0.000 0.986 28 V HN 0.429 nan 8.190 nan 0.000 0.467 29 A N 5.294 128.089 122.820 -0.042 0.000 2.440 29 A HA 0.604 4.924 4.320 0.000 0.000 0.251 29 A C -0.369 177.175 177.584 -0.068 0.000 1.089 29 A CA -0.138 51.867 52.037 -0.054 0.000 0.779 29 A CB 0.409 19.428 19.000 0.032 0.000 1.022 29 A HN 0.708 nan 8.150 nan 0.000 0.492 30 V N 3.836 123.648 119.914 -0.169 0.000 2.577 30 V HA 0.381 4.501 4.120 0.000 0.000 0.303 30 V C -0.967 174.943 176.094 -0.307 0.000 1.042 30 V CA -0.483 61.728 62.300 -0.147 0.000 0.872 30 V CB 1.713 33.454 31.823 -0.137 0.000 0.998 30 V HN 1.017 nan 8.190 nan 0.000 0.423 31 H N 2.050 121.061 119.070 -0.097 0.000 2.538 31 H HA 0.762 5.318 4.556 0.000 0.000 0.353 31 H C -0.720 174.458 175.328 -0.250 0.000 1.109 31 H CA -0.513 55.409 56.048 -0.210 0.000 1.192 31 H CB 2.135 31.776 29.762 -0.202 0.000 1.555 31 H HN 0.439 nan 8.280 nan 0.000 0.518 32 V N 4.450 124.202 119.914 -0.271 0.000 2.495 32 V HA 0.432 4.552 4.120 0.000 0.000 0.298 32 V C -0.832 175.104 176.094 -0.264 0.000 1.031 32 V CA -0.691 61.545 62.300 -0.105 0.000 0.871 32 V CB 0.827 32.717 31.823 0.111 0.000 0.988 32 V HN 0.536 nan 8.190 nan 0.000 0.432 33 F N 2.567 122.611 119.950 0.157 0.000 2.611 33 F HA 0.781 5.308 4.527 0.000 0.000 0.324 33 F C 0.108 176.020 175.800 0.187 0.000 1.061 33 F CA -0.935 57.188 58.000 0.204 0.000 0.954 33 F CB 1.901 40.967 39.000 0.110 0.000 1.301 33 F HN 0.332 nan 8.300 nan 0.000 0.482 34 R N 1.300 122.015 120.500 0.359 0.000 2.628 34 R HA 0.395 4.735 4.340 0.000 0.000 0.288 34 R C -1.274 175.041 176.300 0.025 0.000 0.980 34 R CA -0.857 55.170 56.100 -0.123 0.000 0.891 34 R CB 1.707 31.716 30.300 -0.485 0.000 1.188 34 R HN 0.701 nan 8.270 nan 0.000 0.450 35 K N 2.461 122.731 120.400 -0.216 0.000 2.383 35 K HA 0.243 4.563 4.320 0.000 0.000 0.286 35 K C -0.341 176.076 176.600 -0.305 0.000 1.051 35 K CA -0.015 55.990 56.287 -0.469 0.000 0.974 35 K CB 1.145 33.205 32.500 -0.734 0.000 0.968 35 K HN 0.654 nan 8.250 nan 0.000 0.475 36 A N 2.984 125.665 122.820 -0.232 0.000 2.272 36 A HA 0.393 4.713 4.320 0.000 0.000 0.275 36 A C 1.269 178.753 177.584 -0.166 0.000 1.096 36 A CA 0.403 52.350 52.037 -0.149 0.000 0.822 36 A CB 0.476 19.424 19.000 -0.086 0.000 1.088 36 A HN 0.904 nan 8.150 nan 0.000 0.495 37 A N 0.295 123.045 122.820 -0.117 0.000 1.958 37 A HA -0.236 4.084 4.320 0.000 0.000 0.221 37 A C 1.413 178.928 177.584 -0.115 0.000 1.178 37 A CA 2.629 54.602 52.037 -0.106 0.000 0.642 37 A CB -1.209 17.748 19.000 -0.072 0.000 0.816 37 A HN 0.945 nan 8.150 nan 0.000 0.453 38 D N -1.019 119.313 120.400 -0.112 0.000 1.761 38 D HA 0.076 4.716 4.640 0.000 0.000 0.299 38 D C 0.352 176.556 176.300 -0.160 0.000 1.042 38 D CA 1.290 55.222 54.000 -0.113 0.000 0.906 38 D CB -0.375 40.369 40.800 -0.093 0.000 1.328 38 D HN 0.212 nan 8.370 nan 0.000 0.486 39 D N -2.747 117.537 120.400 -0.193 0.000 2.682 39 D HA 0.128 4.768 4.640 0.000 0.000 0.291 39 D C -0.936 175.142 176.300 -0.370 0.000 1.585 39 D CA -0.100 53.734 54.000 -0.277 0.000 0.845 39 D CB 0.666 41.345 40.800 -0.203 0.000 1.323 39 D HN 0.243 nan 8.370 nan 0.000 0.438 40 T N -0.997 113.378 114.554 -0.299 0.000 2.907 40 T HA 0.405 4.756 4.350 0.000 0.000 0.284 40 T C -0.678 173.845 174.700 -0.294 0.000 1.004 40 T CA -0.323 61.621 62.100 -0.260 0.000 1.063 40 T CB 0.702 69.514 68.868 -0.093 0.000 0.992 40 T HN 0.001 nan 8.240 nan 0.000 0.483 41 W N 4.091 125.350 121.300 -0.069 0.000 2.416 41 W HA 0.337 4.997 4.660 0.000 0.000 0.318 41 W C 0.589 177.157 176.519 0.083 0.000 1.150 41 W CA -0.833 56.483 57.345 -0.049 0.000 1.392 41 W CB 0.375 29.695 29.460 -0.234 0.000 1.311 41 W HN 0.650 nan 8.180 nan 0.000 0.436 42 E N 4.044 124.468 120.200 0.374 0.000 2.191 42 E HA 0.435 4.785 4.350 0.000 0.000 0.278 42 E C -2.523 174.350 176.600 0.454 0.000 0.972 42 E CA -2.659 53.945 56.400 0.340 0.000 0.804 42 E CB 1.169 30.983 29.700 0.191 0.000 1.110 42 E HN 0.050 nan 8.360 nan 0.000 0.394 43 P HA -0.113 nan 4.420 nan 0.000 0.260 43 P C -1.118 176.281 177.300 0.165 0.000 1.172 43 P CA 0.398 63.593 63.100 0.159 0.000 0.760 43 P CB 0.132 31.894 31.700 0.103 0.000 0.773 44 F N 3.680 123.582 119.950 -0.081 0.000 2.557 44 F HA 0.565 5.092 4.527 0.000 0.000 0.278 44 F C 0.389 176.164 175.800 -0.042 0.000 1.051 44 F CA 0.705 58.715 58.000 0.018 0.000 1.357 44 F CB 0.465 39.555 39.000 0.150 0.000 1.104 44 F HN 0.393 nan 8.300 nan 0.000 0.654 45 A N -0.483 122.282 122.820 -0.091 0.000 2.567 45 A HA 0.613 4.933 4.320 0.000 0.000 0.291 45 A C -1.138 176.328 177.584 -0.197 0.000 1.048 45 A CA 0.016 51.941 52.037 -0.188 0.000 0.661 45 A CB 0.358 19.240 19.000 -0.196 0.000 1.288 45 A HN 0.553 nan 8.150 nan 0.000 0.424 46 S N -0.812 114.752 115.700 -0.226 0.000 2.588 46 S HA 0.976 5.446 4.470 0.000 0.000 0.269 46 S C -0.251 174.187 174.600 -0.270 0.000 1.157 46 S CA 0.126 58.123 58.200 -0.339 0.000 0.824 46 S CB 1.117 63.991 63.200 -0.544 0.000 1.126 46 S HN 2.749 nan 8.310 nan 0.000 0.464 47 G N 0.443 109.066 108.800 -0.295 0.000 2.430 47 G HA2 0.557 4.517 3.960 0.000 0.000 0.300 47 G HA3 0.557 4.517 3.960 0.000 0.000 0.300 47 G C -2.347 172.445 174.900 -0.179 0.000 1.330 47 G CA -0.925 44.056 45.100 -0.197 0.000 0.813 47 G HN 0.722 nan 8.290 nan 0.000 0.487 48 K N 0.285 120.611 120.400 -0.124 0.000 2.318 48 K HA 0.618 4.938 4.320 0.000 0.000 0.249 48 K C 0.077 176.623 176.600 -0.089 0.000 0.942 48 K CA -0.675 55.552 56.287 -0.101 0.000 0.808 48 K CB 2.102 34.559 32.500 -0.071 0.000 1.189 48 K HN 0.797 nan 8.250 nan 0.000 0.428 49 T N -1.013 113.485 114.554 -0.095 0.000 2.926 49 T HA 0.103 4.454 4.350 0.000 0.000 0.307 49 T C 0.797 175.461 174.700 -0.059 0.000 1.059 49 T CA -0.649 61.395 62.100 -0.092 0.000 1.122 49 T CB 0.873 69.669 68.868 -0.121 0.000 0.972 49 T HN 0.590 nan 8.240 nan 0.000 0.545 50 S N 1.488 117.163 115.700 -0.042 0.000 2.607 50 S HA 0.280 4.750 4.470 0.000 0.000 0.272 50 S C 1.089 175.679 174.600 -0.018 0.000 1.166 50 S CA -0.854 57.334 58.200 -0.019 0.000 1.021 50 S CB 0.317 63.520 63.200 0.005 0.000 1.113 50 S HN 0.782 nan 8.310 nan 0.000 0.531 51 E N 0.666 120.862 120.200 -0.007 0.000 2.265 51 E HA -0.096 4.254 4.350 0.000 0.000 0.196 51 E C 1.751 178.348 176.600 -0.005 0.000 0.996 51 E CA 1.230 57.628 56.400 -0.004 0.000 0.832 51 E CB -0.214 29.486 29.700 -0.000 0.000 0.756 51 E HN 0.728 nan 8.360 nan 0.000 0.491 52 S N -1.054 114.645 115.700 -0.003 0.000 2.575 52 S HA 0.209 4.679 4.470 0.000 0.000 0.215 52 S C 1.518 176.104 174.600 -0.023 0.000 0.966 52 S CA 0.233 58.431 58.200 -0.002 0.000 0.911 52 S CB 0.641 63.851 63.200 0.017 0.000 0.780 52 S HN 0.323 nan 8.310 nan 0.000 0.514 53 G N 0.578 109.352 108.800 -0.043 0.000 2.143 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.249 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.249 53 G C -0.299 174.542 174.900 -0.098 0.000 0.981 53 G CA 0.219 45.269 45.100 -0.083 0.000 0.665 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -0.988 119.167 120.200 -0.076 0.000 2.222 54 E HA 0.735 5.085 4.350 0.000 0.000 0.267 54 E C -0.750 175.757 176.600 -0.156 0.000 0.963 54 E CA -1.065 55.254 56.400 -0.136 0.000 0.837 54 E CB 2.192 31.839 29.700 -0.088 0.000 1.183 54 E HN 0.275 nan 8.360 nan 0.000 0.403 55 L N 2.192 123.243 121.223 -0.288 0.000 2.457 55 L HA 0.370 4.710 4.340 0.000 0.000 0.266 55 L C -1.658 175.013 176.870 -0.332 0.000 0.979 55 L CA -0.157 54.552 54.840 -0.218 0.000 0.857 55 L CB 0.773 42.730 42.059 -0.171 0.000 1.213 55 L HN 0.568 nan 8.230 nan 0.000 0.418 56 H N 2.601 121.630 119.070 -0.067 0.000 2.676 56 H HA 0.730 5.286 4.556 0.000 0.000 0.352 56 H C 0.859 176.144 175.328 -0.071 0.000 1.193 56 H CA -0.068 55.941 56.048 -0.064 0.000 1.243 56 H CB 1.713 31.445 29.762 -0.051 0.000 1.751 56 H HN 0.790 nan 8.280 nan 0.000 0.567 57 G N 0.407 109.252 108.800 0.074 0.000 2.225 57 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 57 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 57 G C 0.803 175.672 174.900 -0.052 0.000 1.024 57 G CA 0.703 45.804 45.100 0.001 0.000 0.784 57 G HN 0.517 nan 8.290 nan 0.000 0.507 58 L N -1.345 119.830 121.223 -0.080 0.000 2.093 58 L HA 0.161 4.501 4.340 0.000 0.000 0.208 58 L C 1.787 178.576 176.870 -0.134 0.000 1.085 58 L CA 1.929 56.701 54.840 -0.114 0.000 0.755 58 L CB -0.038 41.949 42.059 -0.121 0.000 0.904 58 L HN 0.503 nan 8.230 nan 0.000 0.435 59 T N -2.440 112.045 114.554 -0.115 0.000 2.645 59 T HA 0.417 4.767 4.350 0.000 0.000 0.300 59 T C -0.925 173.757 174.700 -0.030 0.000 1.210 59 T CA -0.078 61.964 62.100 -0.096 0.000 1.034 59 T CB 1.647 70.499 68.868 -0.027 0.000 1.537 59 T HN 0.159 nan 8.240 nan 0.000 0.492 60 T N -1.136 113.443 114.554 0.041 0.000 2.907 60 T HA 0.552 4.902 4.350 0.000 0.000 0.290 60 T C 0.753 175.555 174.700 0.171 0.000 1.066 60 T CA -0.590 61.556 62.100 0.076 0.000 1.012 60 T CB 1.653 70.552 68.868 0.053 0.000 1.184 60 T HN 0.631 nan 8.240 nan 0.000 0.522 61 E N 0.122 120.416 120.200 0.155 0.000 2.118 61 E HA -0.175 4.175 4.350 0.000 0.000 0.195 61 E C 1.733 178.443 176.600 0.183 0.000 0.992 61 E CA 1.328 57.844 56.400 0.193 0.000 0.804 61 E CB -0.036 29.744 29.700 0.133 0.000 0.741 61 E HN 0.804 nan 8.360 nan 0.000 0.458 62 E N 1.325 121.608 120.200 0.138 0.000 2.077 62 E HA -0.220 4.130 4.350 0.000 0.000 0.193 62 E C 1.894 178.589 176.600 0.160 0.000 0.989 62 E CA 1.435 57.907 56.400 0.119 0.000 0.800 62 E CB 0.041 29.790 29.700 0.082 0.000 0.746 62 E HN 0.288 nan 8.360 nan 0.000 0.452 63 E N -1.228 119.091 120.200 0.198 0.000 2.170 63 E HA -0.109 4.242 4.350 0.000 0.000 0.191 63 E C 0.091 177.000 176.600 0.515 0.000 0.981 63 E CA 0.011 56.577 56.400 0.276 0.000 0.830 63 E CB -0.112 29.688 29.700 0.167 0.000 0.775 63 E HN 0.229 nan 8.360 nan 0.000 0.470 64 F N 3.622 123.752 119.950 0.300 0.000 2.662 64 F HA 0.114 4.641 4.527 0.000 0.000 0.365 64 F C 0.129 176.017 175.800 0.146 0.000 1.222 64 F CA -1.012 57.135 58.000 0.244 0.000 1.315 64 F CB -0.667 38.405 39.000 0.121 0.000 1.711 64 F HN -0.188 nan 8.300 nan 0.000 0.651 65 V N 0.107 120.101 119.914 0.133 0.000 3.489 65 V HA 0.295 4.415 4.120 0.000 0.000 0.297 65 V C 0.628 176.656 176.094 -0.110 0.000 1.071 65 V CA -1.196 61.103 62.300 -0.001 0.000 1.074 65 V CB 0.362 32.221 31.823 0.060 0.000 1.188 65 V HN 0.390 nan 8.190 nan 0.000 0.458 66 E N 0.530 120.676 120.200 -0.089 0.000 2.436 66 E HA 0.457 4.807 4.350 0.000 0.000 0.262 66 E C 0.303 176.860 176.600 -0.070 0.000 1.063 66 E CA 0.990 57.338 56.400 -0.088 0.000 0.944 66 E CB 0.475 30.142 29.700 -0.055 0.000 0.950 66 E HN 1.205 nan 8.360 nan 0.000 0.444 67 G N 0.910 109.663 108.800 -0.078 0.000 2.320 67 G HA2 0.269 4.229 3.960 0.000 0.000 0.297 67 G HA3 0.269 4.229 3.960 0.000 0.000 0.297 67 G C -1.744 172.993 174.900 -0.272 0.000 1.344 67 G CA -1.056 43.894 45.100 -0.251 0.000 0.851 67 G HN 0.274 nan 8.290 nan 0.000 0.567 68 I N 0.894 121.230 120.570 -0.390 0.000 2.321 68 I HA 0.550 4.720 4.170 0.000 0.000 0.291 68 I C -0.780 175.130 176.117 -0.346 0.000 0.998 68 I CA -0.577 60.574 61.300 -0.248 0.000 1.227 68 I CB 0.953 38.869 38.000 -0.139 0.000 1.368 68 I HN 0.405 nan 8.210 nan 0.000 0.466 69 Y N 4.738 124.798 120.300 -0.399 0.000 2.468 69 Y HA 0.593 5.143 4.550 0.000 0.000 0.342 69 Y C 0.131 175.804 175.900 -0.378 0.000 1.021 69 Y CA -0.913 56.949 58.100 -0.396 0.000 1.079 69 Y CB 1.743 39.792 38.460 -0.684 0.000 1.226 69 Y HN 0.370 nan 8.280 nan 0.000 0.460 70 K N 1.724 122.085 120.400 -0.066 0.000 2.376 70 K HA 0.725 5.045 4.320 0.000 0.000 0.257 70 K C -2.087 174.553 176.600 0.065 0.000 0.939 70 K CA -0.554 55.614 56.287 -0.199 0.000 0.809 70 K CB 1.200 33.166 32.500 -0.890 0.000 1.121 70 K HN 0.518 nan 8.250 nan 0.000 0.425 71 V N 4.174 124.161 119.914 0.121 0.000 2.378 71 V HA 0.290 4.410 4.120 0.000 0.000 0.288 71 V C -0.706 175.421 176.094 0.056 0.000 1.016 71 V CA -0.678 61.701 62.300 0.130 0.000 0.840 71 V CB 1.207 33.138 31.823 0.179 0.000 0.994 71 V HN 0.854 nan 8.190 nan 0.000 0.431 72 E N 4.820 125.050 120.200 0.050 0.000 2.145 72 E HA 0.592 4.942 4.350 0.000 0.000 0.270 72 E C -1.397 175.201 176.600 -0.002 0.000 0.906 72 E CA -0.731 55.646 56.400 -0.038 0.000 0.761 72 E CB 1.375 31.009 29.700 -0.110 0.000 1.116 72 E HN 0.578 nan 8.360 nan 0.000 0.408 73 I N 3.997 124.548 120.570 -0.032 0.000 2.321 73 I HA 0.106 4.276 4.170 0.000 0.000 0.291 73 I C 0.017 176.135 176.117 0.003 0.000 0.998 73 I CA -0.494 60.783 61.300 -0.037 0.000 1.227 73 I CB 1.417 39.359 38.000 -0.097 0.000 1.368 73 I HN 0.480 nan 8.210 nan 0.000 0.466 74 D N 4.320 124.736 120.400 0.026 0.000 2.608 74 D HA 0.009 4.649 4.640 0.000 0.000 0.224 74 D C 1.448 177.772 176.300 0.040 0.000 1.123 74 D CA 0.071 54.110 54.000 0.066 0.000 1.030 74 D CB 0.354 41.205 40.800 0.085 0.000 1.093 74 D HN 0.695 nan 8.370 nan 0.000 0.497 75 T N -0.595 113.979 114.554 0.035 0.000 2.915 75 T HA -0.169 4.181 4.350 0.000 0.000 0.269 75 T C 1.781 176.576 174.700 0.159 0.000 1.071 75 T CA 0.799 62.917 62.100 0.029 0.000 1.132 75 T CB -0.013 68.893 68.868 0.063 0.000 0.878 75 T HN 0.273 nan 8.240 nan 0.000 0.479 76 K N 1.146 121.653 120.400 0.179 0.000 2.026 76 K HA -0.085 4.235 4.320 0.000 0.000 0.208 76 K C 2.510 179.202 176.600 0.153 0.000 1.048 76 K CA 1.562 57.968 56.287 0.199 0.000 0.929 76 K CB -0.346 32.234 32.500 0.134 0.000 0.713 76 K HN 0.352 nan 8.250 nan 0.000 0.439 77 S N 0.081 115.843 115.700 0.103 0.000 2.399 77 S HA -0.161 4.309 4.470 0.000 0.000 0.231 77 S C 1.544 176.168 174.600 0.039 0.000 1.022 77 S CA 1.114 59.355 58.200 0.067 0.000 0.983 77 S CB -0.449 62.785 63.200 0.057 0.000 0.803 77 S HN 0.425 nan 8.310 nan 0.000 0.480 78 Y N 0.936 121.164 120.300 -0.121 0.000 2.114 78 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 78 Y C 1.838 177.591 175.900 -0.246 0.000 1.143 78 Y CA 1.313 59.253 58.100 -0.267 0.000 1.135 78 Y CB -0.586 37.576 38.460 -0.496 0.000 0.980 78 Y HN 0.282 nan 8.280 nan 0.000 0.499 79 W N 0.761 122.046 121.300 -0.024 0.000 2.381 79 W HA -0.128 4.532 4.660 0.000 0.000 0.301 79 W C 2.350 178.799 176.519 -0.118 0.000 1.205 79 W CA 0.755 58.034 57.345 -0.111 0.000 1.285 79 W CB -0.158 29.307 29.460 0.007 0.000 1.133 79 W HN -0.190 nan 8.180 nan 0.000 0.521 80 K N 0.405 120.891 120.400 0.144 0.000 2.103 80 K HA -0.143 4.177 4.320 0.000 0.000 0.207 80 K C 2.050 178.655 176.600 0.009 0.000 1.048 80 K CA 1.509 57.838 56.287 0.070 0.000 0.930 80 K CB -1.015 31.519 32.500 0.057 0.000 0.716 80 K HN 0.182 nan 8.250 nan 0.000 0.444 81 A N 0.789 123.579 122.820 -0.049 0.000 2.125 81 A HA -0.064 4.256 4.320 0.000 0.000 0.219 81 A C 1.906 179.432 177.584 -0.096 0.000 1.156 81 A CA 0.968 52.958 52.037 -0.080 0.000 0.671 81 A CB -0.349 18.582 19.000 -0.116 0.000 0.794 81 A HN 0.206 nan 8.150 nan 0.000 0.459 82 L N -1.782 119.380 121.223 -0.103 0.000 2.640 82 L HA 0.288 4.628 4.340 0.000 0.000 0.230 82 L C 1.573 178.451 176.870 0.013 0.000 1.123 82 L CA 0.488 55.291 54.840 -0.061 0.000 0.900 82 L CB 0.140 42.155 42.059 -0.075 0.000 1.146 82 L HN 0.511 nan 8.230 nan 0.000 0.484 83 G N 0.347 109.159 108.800 0.020 0.000 2.175 83 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 83 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 83 G C 0.222 175.149 174.900 0.045 0.000 0.982 83 G CA -0.379 44.738 45.100 0.029 0.000 0.641 83 G HN 0.131 nan 8.290 nan 0.000 0.527 84 I N 2.104 122.722 120.570 0.079 0.000 2.365 84 I HA 0.470 4.640 4.170 0.000 0.000 0.291 84 I C 0.916 177.067 176.117 0.057 0.000 1.004 84 I CA -0.482 60.857 61.300 0.066 0.000 1.311 84 I CB 1.290 39.342 38.000 0.087 0.000 1.401 84 I HN 0.399 nan 8.210 nan 0.000 0.491 85 S N 8.215 123.916 115.700 0.003 0.000 2.466 85 S HA 0.516 4.986 4.470 0.000 0.000 0.313 85 S C -2.002 172.529 174.600 -0.114 0.000 1.078 85 S CA -1.037 57.156 58.200 -0.012 0.000 1.115 85 S CB 0.705 63.902 63.200 -0.004 0.000 1.006 85 S HN 0.493 nan 8.310 nan 0.000 0.487 86 P HA 0.179 nan 4.420 nan 0.000 0.275 86 P C 0.847 177.890 177.300 -0.428 0.000 1.266 86 P CA -0.630 62.233 63.100 -0.396 0.000 0.793 86 P CB 0.720 32.278 31.700 -0.237 0.000 1.074 87 M N 0.747 119.919 119.600 -0.714 0.000 2.077 87 M HA -0.059 4.421 4.480 0.000 0.000 0.261 87 M C 0.500 176.502 176.300 -0.496 0.000 1.070 87 M CA 1.720 56.623 55.300 -0.661 0.000 1.125 87 M CB -1.241 30.819 32.600 -0.901 0.000 1.339 87 M HN 0.360 nan 8.290 nan 0.000 0.409 88 H N 0.556 119.573 119.070 -0.089 0.000 2.562 88 H HA 0.185 4.742 4.556 0.000 0.000 0.352 88 H C 0.826 176.122 175.328 -0.054 0.000 1.125 88 H CA -0.347 55.679 56.048 -0.036 0.000 1.379 88 H CB 0.592 30.388 29.762 0.057 0.000 1.464 88 H HN 0.222 nan 8.280 nan 0.000 0.563 89 E N 1.550 121.733 120.200 -0.028 0.000 2.216 89 E HA -0.038 4.312 4.350 0.000 0.000 0.192 89 E C 0.405 177.012 176.600 0.012 0.000 0.988 89 E CA 0.884 57.258 56.400 -0.044 0.000 0.834 89 E CB 0.163 29.804 29.700 -0.098 0.000 0.772 89 E HN 0.804 nan 8.360 nan 0.000 0.479 90 H N -3.208 115.896 119.070 0.056 0.000 2.876 90 H HA 0.603 5.159 4.556 0.000 0.000 0.284 90 H C -1.526 173.663 175.328 -0.231 0.000 1.445 90 H CA -0.836 55.184 56.048 -0.047 0.000 1.141 90 H CB 0.759 30.503 29.762 -0.031 0.000 1.816 90 H HN -0.085 nan 8.280 nan 0.000 0.511 91 A N 1.062 123.818 122.820 -0.107 0.000 2.319 91 A HA 0.479 4.799 4.320 0.000 0.000 0.310 91 A C -0.569 176.984 177.584 -0.052 0.000 1.152 91 A CA -0.516 51.226 52.037 -0.491 0.000 0.783 91 A CB 1.478 20.029 19.000 -0.748 0.000 1.184 91 A HN 0.651 nan 8.150 nan 0.000 0.474 92 E N 2.052 122.308 120.200 0.093 0.000 2.293 92 E HA 0.657 5.007 4.350 0.000 0.000 0.270 92 E C -1.725 174.947 176.600 0.120 0.000 0.879 92 E CA -0.576 55.875 56.400 0.085 0.000 0.756 92 E CB 2.111 31.855 29.700 0.074 0.000 1.208 92 E HN 0.434 nan 8.360 nan 0.000 0.428 93 V N 3.164 123.147 119.914 0.115 0.000 2.638 93 V HA 0.460 4.580 4.120 0.000 0.000 0.306 93 V C -0.648 175.592 176.094 0.243 0.000 1.052 93 V CA -0.895 61.517 62.300 0.187 0.000 0.885 93 V CB 1.744 33.683 31.823 0.193 0.000 0.999 93 V HN 0.496 nan 8.190 nan 0.000 0.424 94 V N 5.728 125.791 119.914 0.249 0.000 2.444 94 V HA 0.744 4.864 4.120 0.000 0.000 0.294 94 V C -0.668 175.625 176.094 0.332 0.000 1.022 94 V CA -0.404 62.018 62.300 0.204 0.000 0.850 94 V CB 1.256 33.166 31.823 0.145 0.000 0.992 94 V HN 0.858 nan 8.190 nan 0.000 0.426 95 F N 1.212 121.242 119.950 0.134 0.000 2.662 95 F HA 0.769 5.296 4.527 0.000 0.000 0.312 95 F C -0.379 175.493 175.800 0.120 0.000 1.113 95 F CA -1.011 57.058 58.000 0.115 0.000 0.951 95 F CB 1.397 40.454 39.000 0.094 0.000 1.344 95 F HN 0.212 nan 8.300 nan 0.000 0.462 96 T N 1.869 116.532 114.554 0.181 0.000 2.845 96 T HA 0.727 5.077 4.350 0.000 0.000 0.288 96 T C -0.323 174.472 174.700 0.157 0.000 0.980 96 T CA -0.075 62.069 62.100 0.073 0.000 1.071 96 T CB 0.990 69.907 68.868 0.083 0.000 0.941 96 T HN 0.921 nan 8.240 nan 0.000 0.487 97 A N 3.498 126.319 122.820 0.001 0.000 2.350 97 A HA 0.668 4.988 4.320 0.000 0.000 0.324 97 A C 0.495 178.032 177.584 -0.079 0.000 1.118 97 A CA -0.838 51.119 52.037 -0.134 0.000 0.783 97 A CB 0.453 19.075 19.000 -0.630 0.000 1.236 97 A HN 0.862 nan 8.150 nan 0.000 0.457 98 N N 1.168 119.937 118.700 0.114 0.000 2.725 98 N HA -0.165 4.575 4.740 0.000 0.000 0.249 98 N C 0.285 175.818 175.510 0.038 0.000 1.103 98 N CA 1.216 54.305 53.050 0.064 0.000 0.707 98 N CB -0.561 37.866 38.487 -0.100 0.000 1.043 98 N HN 0.894 nan 8.380 nan 0.000 0.553 99 D N -0.146 120.295 120.400 0.069 0.000 2.347 99 D HA 0.048 4.689 4.640 0.000 0.000 0.215 99 D C 0.050 176.373 176.300 0.039 0.000 0.976 99 D CA 0.731 54.756 54.000 0.042 0.000 0.884 99 D CB 0.293 41.124 40.800 0.052 0.000 0.915 99 D HN 0.236 nan 8.370 nan 0.000 0.526 100 S N -0.384 115.346 115.700 0.050 0.000 2.843 100 S HA 0.504 4.974 4.470 0.000 0.000 0.249 100 S C 0.217 174.837 174.600 0.033 0.000 1.047 100 S CA -0.019 58.203 58.200 0.036 0.000 1.042 100 S CB 1.466 64.688 63.200 0.037 0.000 0.936 100 S HN 0.505 nan 8.310 nan 0.000 0.531 101 G N 2.921 111.741 108.800 0.034 0.000 2.515 101 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 101 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 101 G C -3.516 171.412 174.900 0.048 0.000 1.274 101 G CA -1.261 43.858 45.100 0.032 0.000 0.874 101 G HN 0.012 nan 8.290 nan 0.000 0.631 102 P HA 0.354 nan 4.420 nan 0.000 0.268 102 P C -0.426 176.928 177.300 0.090 0.000 1.204 102 P CA 0.182 63.331 63.100 0.081 0.000 0.768 102 P CB 0.860 32.608 31.700 0.081 0.000 0.842 103 R N 2.341 122.932 120.500 0.151 0.000 2.855 103 R HA 0.512 4.852 4.340 0.000 0.000 0.266 103 R C 0.098 176.428 176.300 0.051 0.000 1.034 103 R CA -1.065 55.026 56.100 -0.015 0.000 0.944 103 R CB 1.423 31.553 30.300 -0.284 0.000 1.219 103 R HN 0.450 nan 8.270 nan 0.000 0.474 104 R N 1.279 121.713 120.500 -0.110 0.000 2.346 104 R HA 0.392 4.732 4.340 0.000 0.000 0.311 104 R C -0.821 175.377 176.300 -0.170 0.000 0.983 104 R CA -0.486 55.619 56.100 0.009 0.000 0.880 104 R CB 0.615 30.914 30.300 -0.002 0.000 1.100 104 R HN 0.469 nan 8.270 nan 0.000 0.453 105 Y N 0.011 120.349 120.300 0.064 0.000 2.364 105 Y HA 0.344 4.895 4.550 0.000 0.000 0.340 105 Y C 0.407 176.258 175.900 -0.081 0.000 0.975 105 Y CA -0.520 57.575 58.100 -0.009 0.000 1.089 105 Y CB 2.292 40.773 38.460 0.036 0.000 1.192 105 Y HN 0.326 nan 8.280 nan 0.000 0.454 106 T N 5.091 119.658 114.554 0.021 0.000 2.815 106 T HA 0.507 4.857 4.350 0.000 0.000 0.289 106 T C -0.321 174.335 174.700 -0.073 0.000 1.000 106 T CA -0.522 61.554 62.100 -0.041 0.000 0.958 106 T CB 0.290 69.127 68.868 -0.051 0.000 0.944 106 T HN 0.395 nan 8.240 nan 0.000 0.442 107 I N 3.232 123.746 120.570 -0.094 0.000 2.301 107 I HA 0.462 4.632 4.170 0.000 0.000 0.292 107 I C 0.532 176.602 176.117 -0.079 0.000 1.046 107 I CA -0.700 60.537 61.300 -0.106 0.000 1.282 107 I CB 0.855 38.796 38.000 -0.098 0.000 1.409 107 I HN 0.610 nan 8.210 nan 0.000 0.484 108 A N 6.208 128.991 122.820 -0.062 0.000 2.249 108 A HA 0.793 5.113 4.320 0.000 0.000 0.314 108 A C -0.099 177.470 177.584 -0.024 0.000 1.290 108 A CA -0.396 51.613 52.037 -0.047 0.000 0.893 108 A CB 0.658 19.637 19.000 -0.036 0.000 1.165 108 A HN 0.773 nan 8.150 nan 0.000 0.530 109 A N 4.102 126.904 122.820 -0.031 0.000 2.331 109 A HA 0.761 5.082 4.320 0.000 0.000 0.320 109 A C -0.399 177.188 177.584 0.004 0.000 1.138 109 A CA -0.533 51.503 52.037 -0.001 0.000 0.790 109 A CB 0.694 19.674 19.000 -0.035 0.000 1.206 109 A HN 0.707 nan 8.150 nan 0.000 0.470 110 M N 3.314 122.950 119.600 0.060 0.000 2.227 110 M HA 0.478 4.958 4.480 0.000 0.000 0.335 110 M C -0.954 175.436 176.300 0.151 0.000 1.053 110 M CA -0.171 55.174 55.300 0.076 0.000 0.973 110 M CB 0.609 33.254 32.600 0.075 0.000 1.623 110 M HN 0.551 nan 8.290 nan 0.000 0.434 111 L N 1.296 122.622 121.223 0.170 0.000 2.342 111 L HA 0.831 5.171 4.340 0.000 0.000 0.271 111 L C 0.043 177.219 176.870 0.511 0.000 1.008 111 L CA -0.486 54.559 54.840 0.341 0.000 0.818 111 L CB 2.107 44.339 42.059 0.288 0.000 1.296 111 L HN 0.651 nan 8.230 nan 0.000 0.427 112 S N 0.576 116.578 115.700 0.503 0.000 2.579 112 S HA 0.398 4.868 4.470 0.000 0.000 0.272 112 S C -2.240 172.281 174.600 -0.131 0.000 1.141 112 S CA -0.756 57.577 58.200 0.222 0.000 0.843 112 S CB 2.493 65.778 63.200 0.143 0.000 1.122 112 S HN 0.353 nan 8.310 nan 0.000 0.468 113 P HA -0.050 nan 4.420 nan 0.000 0.218 113 P C -0.004 176.922 177.300 -0.624 0.000 1.148 113 P CA 1.383 63.891 63.100 -0.986 0.000 0.822 113 P CB 0.044 31.258 31.700 -0.811 0.000 0.784 114 Y N -1.253 118.980 120.300 -0.111 0.000 2.681 114 Y HA 0.350 4.900 4.550 0.000 0.000 0.267 114 Y C 0.623 176.634 175.900 0.185 0.000 1.166 114 Y CA -0.128 57.976 58.100 0.007 0.000 1.209 114 Y CB 0.283 38.709 38.460 -0.057 0.000 1.161 114 Y HN -0.091 nan 8.280 nan 0.000 0.534 115 S N -0.592 115.300 115.700 0.320 0.000 2.614 115 S HA 0.602 5.072 4.470 0.000 0.000 0.280 115 S C -1.525 173.199 174.600 0.207 0.000 1.111 115 S CA -0.854 57.473 58.200 0.212 0.000 0.847 115 S CB 0.875 64.142 63.200 0.111 0.000 1.079 115 S HN 0.298 nan 8.310 nan 0.000 0.452 116 Y N -1.063 119.231 120.300 -0.011 0.000 2.656 116 Y HA 0.866 5.416 4.550 0.000 0.000 0.334 116 Y C -0.926 174.960 175.900 -0.023 0.000 1.179 116 Y CA -0.415 57.683 58.100 -0.004 0.000 1.050 116 Y CB 0.850 39.293 38.460 -0.027 0.000 1.308 116 Y HN 1.389 nan 8.280 nan 0.000 0.456 117 S N 0.367 116.177 115.700 0.182 0.000 2.549 117 S HA 0.851 5.321 4.470 0.000 0.000 0.280 117 S C -1.087 173.622 174.600 0.183 0.000 1.109 117 S CA -0.131 58.121 58.200 0.086 0.000 0.905 117 S CB 1.710 64.929 63.200 0.032 0.000 1.081 117 S HN 1.461 nan 8.310 nan 0.000 0.477 118 T N -0.847 113.792 114.554 0.141 0.000 2.937 118 T HA 0.682 5.032 4.350 0.000 0.000 0.297 118 T C -0.488 174.240 174.700 0.045 0.000 0.991 118 T CA -0.413 61.749 62.100 0.104 0.000 0.990 118 T CB 1.108 70.060 68.868 0.141 0.000 0.991 118 T HN 1.116 nan 8.240 nan 0.000 0.440 119 T N 0.880 115.438 114.554 0.007 0.000 2.876 119 T HA 0.756 5.106 4.350 0.000 0.000 0.289 119 T C -0.287 174.377 174.700 -0.060 0.000 1.014 119 T CA -0.652 61.438 62.100 -0.016 0.000 0.986 119 T CB 1.462 70.325 68.868 -0.010 0.000 1.021 119 T HN 1.161 nan 8.240 nan 0.000 0.458 120 A N 3.430 126.200 122.820 -0.083 0.000 2.252 120 A HA 0.652 4.972 4.320 0.000 0.000 0.309 120 A C -0.154 177.384 177.584 -0.077 0.000 1.285 120 A CA -0.641 51.313 52.037 -0.138 0.000 0.900 120 A CB 0.302 19.170 19.000 -0.221 0.000 1.157 120 A HN 0.881 nan 8.150 nan 0.000 0.536 121 V N 4.433 124.301 119.914 -0.077 0.000 2.333 121 V HA 0.302 4.422 4.120 0.000 0.000 0.274 121 V C -0.170 175.845 176.094 -0.131 0.000 1.028 121 V CA -0.362 61.892 62.300 -0.078 0.000 0.851 121 V CB 1.077 32.863 31.823 -0.063 0.000 1.000 121 V HN 0.593 nan 8.190 nan 0.000 0.456 122 V N 4.999 124.811 119.914 -0.171 0.000 2.370 122 V HA 0.666 4.786 4.120 0.000 0.000 0.283 122 V C 0.380 176.337 176.094 -0.228 0.000 1.023 122 V CA -0.292 61.809 62.300 -0.331 0.000 0.857 122 V CB 1.728 33.337 31.823 -0.358 0.000 0.985 122 V HN 0.995 nan 8.190 nan 0.000 0.443 123 T N 0.989 115.404 114.554 -0.232 0.000 2.907 123 T HA 0.509 4.859 4.350 0.000 0.000 0.290 123 T C -0.248 174.380 174.700 -0.119 0.000 1.066 123 T CA -0.861 61.158 62.100 -0.134 0.000 1.012 123 T CB 2.019 70.835 68.868 -0.087 0.000 1.184 123 T HN 0.411 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667