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 3m6j_1_B DATA FIRST_RESID 5 DATA SEQUENCE PAGRXPLTVH RNVGRWLSEI LHASIRDTGV SSRIEFVRRT LHGWVREEYS DATA SEQUENCE ETELPNAVYR NLYFPVXXXX XXXXXXGKIE TISECDRLKN LVRNVTDTLV DATA SEQUENCE ENYPQGLESE ALLIALDGVK LELARIRKDI EXYGDP 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.254 177.300 -0.077 0.000 1.155 5 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 5 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 6 A N 1.178 123.931 122.820 -0.110 0.000 2.067 6 A HA 0.513 4.833 4.320 0.000 0.000 0.217 6 A C 1.137 178.687 177.584 -0.057 0.000 1.156 6 A CA 1.758 53.699 52.037 -0.160 0.000 0.683 6 A CB -0.917 17.904 19.000 -0.300 0.000 0.808 6 A HN 1.454 nan 8.150 nan 0.000 0.455 7 G N -1.691 107.090 108.800 -0.032 0.000 2.756 7 G HA2 0.056 4.016 3.960 0.000 0.000 0.678 7 G HA3 0.056 4.016 3.960 0.000 0.000 0.678 7 G C -0.363 174.538 174.900 0.001 0.000 1.349 7 G CA 0.003 45.095 45.100 -0.013 0.000 0.847 7 G HN 1.034 nan 8.290 nan 0.000 0.548 11 L N -0.070 121.193 121.223 0.067 0.000 2.079 11 L HA -0.195 4.146 4.340 0.000 0.000 0.210 11 L C 2.225 179.076 176.870 -0.032 0.000 1.081 11 L CA 2.332 57.133 54.840 -0.067 0.000 0.752 11 L CB -0.753 41.122 42.059 -0.307 0.000 0.896 11 L HN 0.795 nan 8.230 nan 0.000 0.433 12 T N -3.417 111.110 114.554 -0.046 0.000 2.833 12 T HA -0.122 4.228 4.350 0.000 0.000 0.269 12 T C 1.747 176.386 174.700 -0.100 0.000 1.054 12 T CA 1.247 63.302 62.100 -0.076 0.000 1.135 12 T CB -0.656 68.177 68.868 -0.059 0.000 0.869 12 T HN 0.122 nan 8.240 nan 0.000 0.466 13 V N 1.355 121.230 119.914 -0.066 0.000 2.379 13 V HA -0.132 3.989 4.120 0.000 0.000 0.245 13 V C 2.789 178.805 176.094 -0.131 0.000 1.044 13 V CA 1.492 63.730 62.300 -0.105 0.000 1.036 13 V CB -0.831 30.949 31.823 -0.071 0.000 0.664 13 V HN 0.570 nan 8.190 nan 0.000 0.453 14 H N 0.301 119.358 119.070 -0.022 0.000 2.353 14 H HA -0.208 4.348 4.556 0.000 0.000 0.298 14 H C 2.559 177.687 175.328 -0.332 0.000 1.103 14 H CA 2.318 58.343 56.048 -0.038 0.000 1.293 14 H CB -0.055 29.739 29.762 0.052 0.000 1.372 14 H HN 0.305 nan 8.280 nan 0.000 0.501 15 R N 0.531 120.914 120.500 -0.195 0.000 2.073 15 R HA -0.124 4.217 4.340 0.000 0.000 0.234 15 R C 2.090 178.142 176.300 -0.413 0.000 1.134 15 R CA 1.415 57.325 56.100 -0.316 0.000 0.952 15 R CB 0.119 30.281 30.300 -0.230 0.000 0.850 15 R HN 0.270 nan 8.270 nan 0.000 0.433 16 N N -0.065 118.353 118.700 -0.471 0.000 2.120 16 N HA -0.145 4.595 4.740 0.000 0.000 0.188 16 N C 1.785 176.617 175.510 -1.130 0.000 1.024 16 N CA 1.380 53.913 53.050 -0.861 0.000 0.852 16 N CB -0.370 37.567 38.487 -0.917 0.000 1.003 16 N HN 0.063 nan 8.380 nan 0.000 0.424 17 V N 0.936 120.492 119.914 -0.597 0.000 2.295 17 V HA -0.151 3.969 4.120 0.000 0.000 0.246 17 V C 2.462 178.530 176.094 -0.043 0.000 1.049 17 V CA 2.029 64.246 62.300 -0.139 0.000 1.024 17 V CB -1.281 30.640 31.823 0.162 0.000 0.648 17 V HN 0.351 nan 8.190 nan 0.000 0.447 18 G N -0.455 108.221 108.800 -0.207 0.000 2.442 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 18 G C 1.731 176.529 174.900 -0.169 0.000 1.141 18 G CA 1.048 46.013 45.100 -0.226 0.000 0.763 18 G HN 0.442 nan 8.290 nan 0.000 0.554 19 R N -0.923 119.412 120.500 -0.276 0.000 2.075 19 R HA -0.081 4.259 4.340 0.000 0.000 0.232 19 R C 2.342 178.623 176.300 -0.031 0.000 1.126 19 R CA 1.417 57.394 56.100 -0.205 0.000 0.963 19 R CB -0.281 29.833 30.300 -0.311 0.000 0.858 19 R HN 0.467 nan 8.270 nan 0.000 0.435 20 W N 0.959 122.248 121.300 -0.019 0.000 2.388 20 W HA -0.090 4.570 4.660 0.000 0.000 0.294 20 W C 1.980 178.502 176.519 0.003 0.000 1.212 20 W CA 0.547 57.889 57.345 -0.004 0.000 1.271 20 W CB -0.844 28.621 29.460 0.008 0.000 1.126 20 W HN 0.154 nan 8.180 nan 0.000 0.535 21 L N 0.009 121.367 121.223 0.225 0.000 2.056 21 L HA -0.202 4.138 4.340 0.000 0.000 0.207 21 L C 2.455 179.370 176.870 0.075 0.000 1.078 21 L CA 1.381 56.300 54.840 0.131 0.000 0.749 21 L CB -1.111 41.006 42.059 0.096 0.000 0.901 21 L HN -0.188 nan 8.230 nan 0.000 0.433 22 S N -0.353 115.373 115.700 0.043 0.000 2.382 22 S HA -0.183 4.288 4.470 0.000 0.000 0.228 22 S C 1.824 176.469 174.600 0.075 0.000 1.027 22 S CA 1.231 59.447 58.200 0.028 0.000 0.991 22 S CB -0.169 63.021 63.200 -0.017 0.000 0.823 22 S HN 0.445 nan 8.310 nan 0.000 0.469 23 E N 0.877 121.130 120.200 0.089 0.000 2.077 23 E HA -0.108 4.242 4.350 0.000 0.000 0.193 23 E C 1.950 178.622 176.600 0.120 0.000 0.989 23 E CA 1.159 57.619 56.400 0.100 0.000 0.800 23 E CB -0.308 29.458 29.700 0.111 0.000 0.746 23 E HN 0.478 nan 8.360 nan 0.000 0.452 24 I N 0.942 121.577 120.570 0.108 0.000 2.226 24 I HA -0.290 3.881 4.170 0.000 0.000 0.245 24 I C 2.314 178.479 176.117 0.079 0.000 1.100 24 I CA 0.988 62.338 61.300 0.085 0.000 1.374 24 I CB -0.247 37.796 38.000 0.072 0.000 1.057 24 I HN 0.105 nan 8.210 nan 0.000 0.413 25 L N -0.117 121.153 121.223 0.079 0.000 2.012 25 L HA -0.284 4.056 4.340 0.000 0.000 0.210 25 L C 2.725 179.639 176.870 0.075 0.000 1.073 25 L CA 1.796 56.674 54.840 0.064 0.000 0.748 25 L CB -0.893 41.197 42.059 0.051 0.000 0.891 25 L HN 0.341 nan 8.230 nan 0.000 0.431 26 H N -0.194 118.888 119.070 0.019 0.000 2.457 26 H HA -0.139 4.418 4.556 0.000 0.000 0.297 26 H C 1.925 177.263 175.328 0.016 0.000 1.092 26 H CA 1.383 57.441 56.048 0.017 0.000 1.309 26 H CB 0.229 30.001 29.762 0.017 0.000 1.382 26 H HN 0.334 nan 8.280 nan 0.000 0.535 27 A N -0.515 122.367 122.820 0.104 0.000 2.238 27 A HA 0.114 4.434 4.320 0.000 0.000 0.210 27 A C 1.713 179.301 177.584 0.007 0.000 1.179 27 A CA 0.583 52.656 52.037 0.059 0.000 0.827 27 A CB 0.052 19.105 19.000 0.089 0.000 0.856 27 A HN 0.491 nan 8.150 nan 0.000 0.488 28 S N -1.383 114.317 115.700 -0.000 0.000 2.846 28 S HA 0.242 4.712 4.470 0.000 0.000 0.249 28 S C 1.044 175.636 174.600 -0.013 0.000 1.028 28 S CA -0.040 58.160 58.200 -0.001 0.000 1.043 28 S CB -0.810 62.399 63.200 0.016 0.000 0.990 28 S HN 0.263 nan 8.310 nan 0.000 0.564 29 I N 1.462 122.010 120.570 -0.036 0.000 2.300 29 I HA -0.172 3.998 4.170 0.000 0.000 0.252 29 I C 2.393 178.495 176.117 -0.026 0.000 1.119 29 I CA 1.366 62.643 61.300 -0.037 0.000 1.384 29 I CB -0.115 37.842 38.000 -0.071 0.000 1.062 29 I HN 0.261 nan 8.210 nan 0.000 0.426 30 R N 0.012 120.496 120.500 -0.026 0.000 2.393 30 R HA 0.123 4.463 4.340 0.000 0.000 0.244 30 R C -0.492 175.801 176.300 -0.012 0.000 0.920 30 R CA 0.150 56.239 56.100 -0.019 0.000 1.076 30 R CB 0.220 30.508 30.300 -0.021 0.000 1.119 30 R HN 0.195 nan 8.270 nan 0.000 0.524 31 D N 0.363 120.758 120.400 -0.008 0.000 2.438 31 D HA 0.023 4.664 4.640 0.000 0.000 0.257 31 D C 0.703 177.003 176.300 0.000 0.000 1.148 31 D CA 0.058 54.056 54.000 -0.003 0.000 0.902 31 D CB 1.862 42.662 40.800 0.000 0.000 1.062 31 D HN 0.122 nan 8.370 nan 0.000 0.518 32 T N -1.605 112.948 114.554 -0.002 0.000 2.951 32 T HA -0.075 4.275 4.350 0.000 0.000 0.268 32 T C 2.016 176.717 174.700 0.002 0.000 1.073 32 T CA 0.949 63.050 62.100 0.001 0.000 1.134 32 T CB 0.047 68.915 68.868 -0.002 0.000 0.884 32 T HN 0.299 nan 8.240 nan 0.000 0.479 33 G N 1.139 109.938 108.800 -0.001 0.000 2.440 33 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 33 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 33 G C 1.576 176.479 174.900 0.005 0.000 1.154 33 G CA 1.039 46.138 45.100 -0.002 0.000 0.767 33 G HN 0.496 nan 8.290 nan 0.000 0.552 34 V N 1.561 121.481 119.914 0.010 0.000 2.302 34 V HA -0.148 3.973 4.120 0.000 0.000 0.243 34 V C 3.255 179.365 176.094 0.026 0.000 1.036 34 V CA 2.278 64.589 62.300 0.018 0.000 1.020 34 V CB -0.347 31.486 31.823 0.017 0.000 0.657 34 V HN 0.604 nan 8.190 nan 0.000 0.453 35 S N 1.304 117.017 115.700 0.022 0.000 2.368 35 S HA -0.198 4.272 4.470 0.000 0.000 0.224 35 S C 2.167 176.790 174.600 0.038 0.000 1.029 35 S CA 1.674 59.891 58.200 0.028 0.000 0.988 35 S CB -0.766 62.446 63.200 0.020 0.000 0.838 35 S HN 0.705 nan 8.310 nan 0.000 0.462 36 S N 2.430 118.149 115.700 0.032 0.000 2.382 36 S HA -0.049 4.421 4.470 0.000 0.000 0.228 36 S C 2.007 176.648 174.600 0.068 0.000 1.027 36 S CA 0.695 58.920 58.200 0.041 0.000 0.991 36 S CB -0.543 62.667 63.200 0.016 0.000 0.823 36 S HN 0.582 nan 8.310 nan 0.000 0.469 37 R N 0.471 121.005 120.500 0.057 0.000 2.075 37 R HA 0.131 4.472 4.340 0.000 0.000 0.232 37 R C 2.220 178.604 176.300 0.140 0.000 1.126 37 R CA 1.398 57.555 56.100 0.095 0.000 0.963 37 R CB -0.439 29.894 30.300 0.055 0.000 0.858 37 R HN 0.382 nan 8.270 nan 0.000 0.435 38 I N 1.367 121.987 120.570 0.084 0.000 2.286 38 I HA -0.214 3.956 4.170 0.000 0.000 0.248 38 I C 1.914 178.055 176.117 0.041 0.000 1.115 38 I CA 1.552 62.888 61.300 0.060 0.000 1.392 38 I CB -0.911 37.117 38.000 0.047 0.000 1.065 38 I HN 0.263 nan 8.210 nan 0.000 0.418 39 E N 0.256 120.495 120.200 0.065 0.000 2.106 39 E HA -0.241 4.109 4.350 0.000 0.000 0.192 39 E C 2.133 178.776 176.600 0.071 0.000 0.984 39 E CA 1.030 57.465 56.400 0.059 0.000 0.806 39 E CB -0.269 29.481 29.700 0.083 0.000 0.750 39 E HN 0.393 nan 8.360 nan 0.000 0.458 40 F N 1.383 121.312 119.950 -0.035 0.000 2.095 40 F HA -0.229 4.299 4.527 0.001 0.000 0.298 40 F C 2.042 177.773 175.800 -0.114 0.000 1.104 40 F CA 1.136 59.102 58.000 -0.056 0.000 1.232 40 F CB -0.304 38.669 39.000 -0.046 0.000 0.987 40 F HN -0.214 nan 8.300 nan 0.000 0.475 41 V N 1.146 120.928 119.914 -0.219 0.000 2.307 41 V HA -0.282 3.838 4.120 0.000 0.000 0.245 41 V C 2.613 178.446 176.094 -0.435 0.000 1.045 41 V CA 2.270 64.338 62.300 -0.386 0.000 1.024 41 V CB -0.845 30.898 31.823 -0.133 0.000 0.651 41 V HN 0.359 nan 8.190 nan 0.000 0.449 42 R N 0.061 120.390 120.500 -0.285 0.000 2.073 42 R HA -0.182 4.158 4.340 0.000 0.000 0.234 42 R C 2.506 178.575 176.300 -0.384 0.000 1.134 42 R CA 1.797 57.685 56.100 -0.354 0.000 0.952 42 R CB -0.205 29.927 30.300 -0.280 0.000 0.850 42 R HN 0.387 nan 8.270 nan 0.000 0.433 43 R N -0.636 119.740 120.500 -0.206 0.000 2.075 43 R HA -0.050 4.290 4.340 0.000 0.000 0.232 43 R C 2.302 178.462 176.300 -0.233 0.000 1.126 43 R CA 2.015 58.083 56.100 -0.053 0.000 0.963 43 R CB -0.322 29.985 30.300 0.011 0.000 0.858 43 R HN 0.280 nan 8.270 nan 0.000 0.435 44 T N 1.387 115.615 114.554 -0.543 0.000 2.652 44 T HA -0.138 4.212 4.350 0.000 0.000 0.267 44 T C 1.797 175.951 174.700 -0.910 0.000 1.039 44 T CA 1.246 62.874 62.100 -0.787 0.000 1.153 44 T CB -0.203 67.976 68.868 -1.150 0.000 0.863 44 T HN 0.126 nan 8.240 nan 0.000 0.428 45 L N 0.005 120.683 121.223 -0.907 0.000 2.093 45 L HA -0.108 4.232 4.340 0.000 0.000 0.208 45 L C 2.568 179.109 176.870 -0.548 0.000 1.085 45 L CA 1.462 55.824 54.840 -0.797 0.000 0.755 45 L CB -0.603 40.931 42.059 -0.875 0.000 0.904 45 L HN 0.367 nan 8.230 nan 0.000 0.435 46 H N 0.139 118.815 119.070 -0.657 0.000 2.353 46 H HA -0.157 4.399 4.556 0.000 0.000 0.298 46 H C 2.065 177.504 175.328 0.185 0.000 1.103 46 H CA 1.761 57.761 56.048 -0.080 0.000 1.293 46 H CB -0.232 29.613 29.762 0.137 0.000 1.372 46 H HN 0.231 nan 8.280 nan 0.000 0.501 47 G N -0.601 108.217 108.800 0.031 0.000 2.404 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 47 G C 1.127 176.149 174.900 0.202 0.000 1.174 47 G CA 0.636 45.787 45.100 0.085 0.000 0.780 47 G HN 0.409 nan 8.290 nan 0.000 0.537 48 W N 0.227 121.511 121.300 -0.026 0.000 2.358 48 W HA 0.029 4.689 4.660 -0.000 0.000 0.303 48 W C 2.670 179.221 176.519 0.053 0.000 1.208 48 W CA 0.372 57.727 57.345 0.016 0.000 1.274 48 W CB -1.350 28.136 29.460 0.043 0.000 1.138 48 W HN 0.100 nan 8.180 nan 0.000 0.515 49 V N 1.129 121.214 119.914 0.284 0.000 2.490 49 V HA -0.281 3.839 4.120 0.000 0.000 0.250 49 V C 2.623 178.785 176.094 0.113 0.000 1.061 49 V CA 2.387 64.765 62.300 0.130 0.000 1.064 49 V CB -0.427 31.320 31.823 -0.127 0.000 0.670 49 V HN 0.033 nan 8.190 nan 0.000 0.461 50 R N 0.724 121.187 120.500 -0.063 0.000 2.096 50 R HA -0.161 4.179 4.340 0.000 0.000 0.235 50 R C 2.059 178.268 176.300 -0.151 0.000 1.127 50 R CA 2.274 58.147 56.100 -0.379 0.000 0.968 50 R CB -0.519 29.357 30.300 -0.708 0.000 0.861 50 R HN 0.685 nan 8.270 nan 0.000 0.440 51 E N -0.269 119.904 120.200 -0.046 0.000 2.208 51 E HA -0.125 4.225 4.350 0.000 0.000 0.193 51 E C 1.620 178.185 176.600 -0.059 0.000 0.988 51 E CA 1.170 57.545 56.400 -0.041 0.000 0.828 51 E CB 0.048 29.738 29.700 -0.016 0.000 0.763 51 E HN 0.521 nan 8.360 nan 0.000 0.478 52 E N -0.494 119.687 120.200 -0.032 0.000 2.358 52 E HA -0.038 4.312 4.350 0.000 0.000 0.195 52 E C -0.399 175.876 176.600 -0.541 0.000 1.010 52 E CA 0.529 56.795 56.400 -0.223 0.000 0.856 52 E CB 0.277 29.898 29.700 -0.130 0.000 0.795 52 E HN 0.192 nan 8.360 nan 0.000 0.504 53 Y N 0.076 120.361 120.300 -0.025 0.000 2.425 53 Y HA 0.171 4.721 4.550 0.000 0.000 0.344 53 Y C 0.323 176.189 175.900 -0.057 0.000 0.969 53 Y CA -1.264 56.819 58.100 -0.029 0.000 1.052 53 Y CB 1.675 40.123 38.460 -0.019 0.000 1.215 53 Y HN -0.165 nan 8.280 nan 0.000 0.451 54 S N 0.379 116.134 115.700 0.091 0.000 2.589 54 S HA 0.080 4.550 4.470 0.000 0.000 0.265 54 S C 0.879 175.499 174.600 0.035 0.000 1.342 54 S CA -0.428 57.792 58.200 0.033 0.000 1.005 54 S CB 1.037 64.252 63.200 0.026 0.000 0.909 54 S HN 0.857 nan 8.310 nan 0.000 0.555 55 E N 0.721 120.922 120.200 0.001 0.000 2.204 55 E HA -0.090 4.260 4.350 0.000 0.000 0.195 55 E C 1.766 178.376 176.600 0.016 0.000 0.990 55 E CA 1.539 57.939 56.400 -0.001 0.000 0.821 55 E CB -0.322 29.372 29.700 -0.010 0.000 0.750 55 E HN 0.811 nan 8.360 nan 0.000 0.477 56 T N 0.566 115.132 114.554 0.020 0.000 2.737 56 T HA -0.141 4.209 4.350 0.000 0.000 0.265 56 T C 1.437 176.156 174.700 0.031 0.000 1.038 56 T CA 1.379 63.492 62.100 0.023 0.000 1.144 56 T CB -0.140 68.740 68.868 0.020 0.000 0.866 56 T HN 0.262 nan 8.240 nan 0.000 0.434 57 E N 0.079 120.311 120.200 0.052 0.000 2.158 57 E HA 0.066 4.416 4.350 0.000 0.000 0.191 57 E C 0.262 176.877 176.600 0.026 0.000 0.982 57 E CA 0.460 56.896 56.400 0.061 0.000 0.823 57 E CB 0.162 29.949 29.700 0.145 0.000 0.766 57 E HN 0.161 nan 8.360 nan 0.000 0.468 58 L N 1.296 122.539 121.223 0.034 0.000 2.462 58 L HA 0.374 4.714 4.340 0.000 0.000 0.255 58 L C -2.881 174.011 176.870 0.035 0.000 1.076 58 L CA -2.442 52.406 54.840 0.013 0.000 0.920 58 L CB 1.274 43.335 42.059 0.003 0.000 1.214 58 L HN -0.273 nan 8.230 nan 0.000 0.472 59 P HA 0.154 nan 4.420 nan 0.000 0.268 59 P C 0.441 177.796 177.300 0.092 0.000 1.208 59 P CA 0.156 63.284 63.100 0.047 0.000 0.777 59 P CB 0.740 32.462 31.700 0.037 0.000 0.875 60 N N 2.747 121.503 118.700 0.093 0.000 2.073 60 N HA -0.299 4.441 4.740 0.000 0.000 0.199 60 N C 1.649 177.260 175.510 0.169 0.000 1.023 60 N CA 2.514 55.661 53.050 0.161 0.000 0.880 60 N CB -0.799 37.757 38.487 0.116 0.000 1.052 60 N HN 0.433 nan 8.380 nan 0.000 0.449 61 A N -0.479 122.399 122.820 0.097 0.000 1.940 61 A HA -0.109 4.211 4.320 0.000 0.000 0.219 61 A C 2.398 180.018 177.584 0.061 0.000 1.176 61 A CA 1.886 53.963 52.037 0.066 0.000 0.631 61 A CB -0.735 18.289 19.000 0.040 0.000 0.814 61 A HN 0.229 nan 8.150 nan 0.000 0.446 62 V N -1.632 118.325 119.914 0.071 0.000 2.488 62 V HA -0.180 3.941 4.120 0.000 0.000 0.246 62 V C 2.274 178.420 176.094 0.087 0.000 1.046 62 V CA 1.654 63.985 62.300 0.051 0.000 1.053 62 V CB -1.049 30.791 31.823 0.030 0.000 0.679 62 V HN 0.705 nan 8.190 nan 0.000 0.458 63 Y N 3.222 123.531 120.300 0.016 0.000 2.089 63 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 63 Y C 2.563 178.542 175.900 0.132 0.000 1.139 63 Y CA 2.209 60.336 58.100 0.044 0.000 1.123 63 Y CB -0.518 37.959 38.460 0.029 0.000 0.980 63 Y HN 0.340 nan 8.280 nan 0.000 0.493 64 R N 0.474 120.909 120.500 -0.109 0.000 2.395 64 R HA -0.073 4.267 4.340 0.000 0.000 0.203 64 R C 0.649 176.918 176.300 -0.052 0.000 1.076 64 R CA 1.549 57.555 56.100 -0.157 0.000 1.059 64 R CB -0.867 29.429 30.300 -0.006 0.000 0.860 64 R HN 0.374 nan 8.270 nan 0.000 0.476 65 N N -1.079 117.600 118.700 -0.034 0.000 2.232 65 N HA 0.107 4.847 4.740 0.000 0.000 0.240 65 N C 0.108 175.593 175.510 -0.042 0.000 1.307 65 N CA -0.147 52.896 53.050 -0.011 0.000 0.859 65 N CB 0.569 39.050 38.487 -0.011 0.000 1.260 65 N HN 0.192 nan 8.380 nan 0.000 0.501 66 L N -0.669 120.522 121.223 -0.054 0.000 2.362 66 L HA 0.397 4.737 4.340 0.000 0.000 0.204 66 L C 0.644 177.323 176.870 -0.318 0.000 1.060 66 L CA 1.401 56.147 54.840 -0.156 0.000 0.827 66 L CB -0.132 41.862 42.059 -0.107 0.000 1.027 66 L HN 0.155 nan 8.230 nan 0.000 0.474 67 Y N -2.089 118.180 120.300 -0.052 0.000 2.481 67 Y HA 0.254 4.805 4.550 0.001 0.000 0.258 67 Y C 0.288 175.831 175.900 -0.594 0.000 1.103 67 Y CA 0.031 57.969 58.100 -0.269 0.000 1.287 67 Y CB 0.378 38.690 38.460 -0.246 0.000 1.108 67 Y HN -0.012 nan 8.280 nan 0.000 0.529 68 F N 1.056 120.980 119.950 -0.044 0.000 2.530 68 F HA 0.399 4.926 4.527 0.000 0.000 0.318 68 F C -2.527 173.223 175.800 -0.083 0.000 1.356 68 F CA -2.867 55.077 58.000 -0.093 0.000 1.135 68 F CB 0.215 39.106 39.000 -0.182 0.000 1.315 68 F HN -0.189 nan 8.300 nan 0.000 0.549 69 P HA 0.111 nan 4.420 nan 0.000 0.264 69 P C 0.501 177.815 177.300 0.024 0.000 1.236 69 P CA 0.369 63.466 63.100 -0.005 0.000 0.811 69 P CB 0.228 31.897 31.700 -0.052 0.000 0.840 82 K N 1.591 121.976 120.400 -0.025 0.000 2.265 82 K HA 0.668 4.988 4.320 0.000 0.000 0.267 82 K C -0.096 176.502 176.600 -0.002 0.000 0.994 82 K CA -0.958 55.322 56.287 -0.012 0.000 0.860 82 K CB 0.562 33.056 32.500 -0.011 0.000 1.099 82 K HN 0.087 nan 8.250 nan 0.000 0.448 83 I N 5.580 126.151 120.570 0.002 0.000 2.406 83 I HA 0.095 4.265 4.170 0.000 0.000 0.293 83 I C 0.790 176.912 176.117 0.010 0.000 1.101 83 I CA 0.461 61.766 61.300 0.008 0.000 1.334 83 I CB 0.420 38.426 38.000 0.010 0.000 1.421 83 I HN 0.763 nan 8.210 nan 0.000 0.513 84 E N 3.361 123.568 120.200 0.012 0.000 2.801 84 E HA 0.129 4.479 4.350 0.000 0.000 0.212 84 E C -0.185 176.424 176.600 0.015 0.000 0.963 84 E CA -0.360 56.048 56.400 0.013 0.000 1.247 84 E CB 0.593 30.300 29.700 0.011 0.000 1.076 84 E HN 0.553 nan 8.360 nan 0.000 0.504 85 T N -2.106 112.457 114.554 0.014 0.000 2.906 85 T HA 0.423 4.774 4.350 0.000 0.000 0.295 85 T C 1.029 175.736 174.700 0.011 0.000 1.061 85 T CA -0.900 61.208 62.100 0.013 0.000 1.000 85 T CB 1.468 70.344 68.868 0.012 0.000 1.103 85 T HN -0.103 nan 8.240 nan 0.000 0.486 86 I N 1.882 122.458 120.570 0.009 0.000 2.179 86 I HA -0.167 4.004 4.170 0.000 0.000 0.242 86 I C 3.005 179.125 176.117 0.004 0.000 1.088 86 I CA 2.138 63.441 61.300 0.006 0.000 1.357 86 I CB -1.682 36.320 38.000 0.003 0.000 1.051 86 I HN 0.959 nan 8.210 nan 0.000 0.409 87 S N 0.815 116.517 115.700 0.005 0.000 2.370 87 S HA -0.268 4.202 4.470 0.000 0.000 0.226 87 S C 1.960 176.563 174.600 0.005 0.000 1.033 87 S CA 1.684 59.886 58.200 0.004 0.000 1.011 87 S CB -0.499 62.704 63.200 0.005 0.000 0.852 87 S HN 0.405 nan 8.310 nan 0.000 0.457 88 E N 0.748 120.954 120.200 0.009 0.000 2.072 88 E HA -0.054 4.296 4.350 0.000 0.000 0.191 88 E C 2.084 178.689 176.600 0.008 0.000 0.985 88 E CA 1.411 57.819 56.400 0.013 0.000 0.801 88 E CB -0.863 28.848 29.700 0.018 0.000 0.750 88 E HN 0.677 nan 8.360 nan 0.000 0.452 89 C N 1.030 120.334 119.300 0.006 0.000 2.413 89 C HA -0.128 4.332 4.460 0.000 0.000 0.276 89 C C 2.141 177.128 174.990 -0.004 0.000 1.248 89 C CA 0.921 59.940 59.018 0.003 0.000 1.742 89 C CB -0.923 26.820 27.740 0.004 0.000 2.017 89 C HN 0.499 nan 8.230 nan 0.000 0.481 90 D N 0.076 120.472 120.400 -0.006 0.000 2.097 90 D HA -0.116 4.524 4.640 0.000 0.000 0.197 90 D C 2.304 178.591 176.300 -0.021 0.000 0.984 90 D CA 0.997 54.988 54.000 -0.014 0.000 0.826 90 D CB -0.525 40.267 40.800 -0.012 0.000 0.973 90 D HN 0.483 nan 8.370 nan 0.000 0.460 91 R N 0.450 120.941 120.500 -0.015 0.000 2.073 91 R HA -0.074 4.266 4.340 0.000 0.000 0.234 91 R C 2.462 178.745 176.300 -0.028 0.000 1.134 91 R CA 0.874 56.962 56.100 -0.020 0.000 0.952 91 R CB -0.297 30.000 30.300 -0.004 0.000 0.850 91 R HN 0.165 nan 8.270 nan 0.000 0.433 92 L N 0.662 121.877 121.223 -0.013 0.000 2.083 92 L HA -0.163 4.177 4.340 0.000 0.000 0.209 92 L C 2.714 179.566 176.870 -0.031 0.000 1.083 92 L CA 1.483 56.315 54.840 -0.013 0.000 0.752 92 L CB -0.482 41.580 42.059 0.005 0.000 0.899 92 L HN 0.265 nan 8.230 nan 0.000 0.433 93 K N 0.656 121.038 120.400 -0.030 0.000 2.103 93 K HA -0.254 4.066 4.320 0.000 0.000 0.207 93 K C 1.931 178.490 176.600 -0.067 0.000 1.048 93 K CA 1.923 58.187 56.287 -0.037 0.000 0.930 93 K CB -0.053 32.430 32.500 -0.028 0.000 0.716 93 K HN 0.171 nan 8.250 nan 0.000 0.444 94 N N 0.534 119.185 118.700 -0.081 0.000 2.142 94 N HA -0.125 4.615 4.740 0.000 0.000 0.186 94 N C 1.698 177.082 175.510 -0.210 0.000 1.023 94 N CA 1.152 54.127 53.050 -0.126 0.000 0.852 94 N CB -0.066 38.354 38.487 -0.111 0.000 0.998 94 N HN 0.180 nan 8.380 nan 0.000 0.424 95 L N -0.511 120.594 121.223 -0.197 0.000 2.056 95 L HA -0.107 4.234 4.340 0.000 0.000 0.207 95 L C 2.192 178.923 176.870 -0.230 0.000 1.078 95 L CA 0.677 55.344 54.840 -0.289 0.000 0.749 95 L CB -0.432 41.549 42.059 -0.131 0.000 0.901 95 L HN 0.078 nan 8.230 nan 0.000 0.433 96 V N -0.126 119.722 119.914 -0.110 0.000 2.287 96 V HA -0.332 3.788 4.120 0.000 0.000 0.248 96 V C 2.671 178.716 176.094 -0.082 0.000 1.053 96 V CA 1.944 64.209 62.300 -0.058 0.000 1.027 96 V CB -0.672 31.136 31.823 -0.025 0.000 0.646 96 V HN 0.454 nan 8.190 nan 0.000 0.447 97 R N 0.193 120.626 120.500 -0.111 0.000 2.083 97 R HA -0.201 4.139 4.340 0.000 0.000 0.237 97 R C 2.281 178.484 176.300 -0.163 0.000 1.137 97 R CA 2.009 58.044 56.100 -0.108 0.000 0.951 97 R CB -0.313 29.925 30.300 -0.104 0.000 0.851 97 R HN 0.558 nan 8.270 nan 0.000 0.434 98 N N 0.139 118.639 118.700 -0.334 0.000 2.036 98 N HA -0.175 4.565 4.740 0.000 0.000 0.195 98 N C 1.824 177.169 175.510 -0.274 0.000 1.037 98 N CA 1.667 54.381 53.050 -0.561 0.000 0.855 98 N CB -0.563 37.044 38.487 -1.466 0.000 1.033 98 N HN 0.077 nan 8.380 nan 0.000 0.423 99 V N 1.025 120.868 119.914 -0.118 0.000 2.307 99 V HA -0.196 3.924 4.120 0.000 0.000 0.245 99 V C 2.270 178.442 176.094 0.130 0.000 1.045 99 V CA 1.888 64.295 62.300 0.178 0.000 1.024 99 V CB -1.018 30.920 31.823 0.193 0.000 0.651 99 V HN 0.354 nan 8.190 nan 0.000 0.449 100 T N -0.245 114.344 114.554 0.059 0.000 2.652 100 T HA -0.220 4.130 4.350 0.000 0.000 0.267 100 T C 1.673 176.418 174.700 0.075 0.000 1.039 100 T CA 1.862 64.002 62.100 0.066 0.000 1.153 100 T CB -0.454 68.434 68.868 0.034 0.000 0.863 100 T HN 0.455 nan 8.240 nan 0.000 0.428 101 D N 0.799 121.223 120.400 0.041 0.000 2.133 101 D HA -0.083 4.557 4.640 0.000 0.000 0.195 101 D C 2.370 178.723 176.300 0.087 0.000 0.997 101 D CA 1.348 55.375 54.000 0.046 0.000 0.840 101 D CB -0.698 40.107 40.800 0.009 0.000 0.947 101 D HN 0.343 nan 8.370 nan 0.000 0.452 102 T N 0.862 115.494 114.554 0.129 0.000 2.708 102 T HA -0.073 4.277 4.350 0.000 0.000 0.266 102 T C 2.206 177.007 174.700 0.169 0.000 1.037 102 T CA 0.596 62.797 62.100 0.168 0.000 1.146 102 T CB -0.300 68.737 68.868 0.281 0.000 0.865 102 T HN 0.133 nan 8.240 nan 0.000 0.435 103 L N 0.762 122.115 121.223 0.216 0.000 2.046 103 L HA -0.077 4.263 4.340 0.000 0.000 0.208 103 L C 2.657 179.693 176.870 0.277 0.000 1.077 103 L CA 0.892 55.923 54.840 0.319 0.000 0.747 103 L CB -0.732 41.493 42.059 0.277 0.000 0.896 103 L HN 0.153 nan 8.230 nan 0.000 0.432 104 V N -0.278 119.740 119.914 0.173 0.000 2.427 104 V HA -0.233 3.887 4.120 0.000 0.000 0.248 104 V C 2.307 178.460 176.094 0.099 0.000 1.051 104 V CA 1.601 63.980 62.300 0.132 0.000 1.048 104 V CB -0.441 31.436 31.823 0.091 0.000 0.666 104 V HN 0.449 nan 8.190 nan 0.000 0.456 105 E N 0.245 120.491 120.200 0.077 0.000 2.150 105 E HA -0.174 4.176 4.350 0.000 0.000 0.193 105 E C 1.743 178.342 176.600 -0.003 0.000 0.985 105 E CA 1.499 57.922 56.400 0.037 0.000 0.814 105 E CB -0.087 29.633 29.700 0.034 0.000 0.752 105 E HN 0.694 nan 8.360 nan 0.000 0.466 106 N N -1.498 117.183 118.700 -0.032 0.000 2.368 106 N HA 0.048 4.788 4.740 0.000 0.000 0.178 106 N C -0.645 174.651 175.510 -0.357 0.000 1.076 106 N CA 0.127 53.045 53.050 -0.220 0.000 0.889 106 N CB 0.552 38.827 38.487 -0.353 0.000 1.040 106 N HN -0.009 nan 8.380 nan 0.000 0.463 107 Y N 0.828 121.166 120.300 0.063 0.000 2.468 107 Y HA 0.438 4.988 4.550 0.001 0.000 0.342 107 Y C -2.047 173.869 175.900 0.028 0.000 1.021 107 Y CA -2.697 55.428 58.100 0.043 0.000 1.079 107 Y CB 0.919 39.435 38.460 0.094 0.000 1.226 107 Y HN -0.091 nan 8.280 nan 0.000 0.460 108 P HA -0.009 nan 4.420 nan 0.000 0.272 108 P C -0.891 176.468 177.300 0.097 0.000 1.223 108 P CA -0.493 62.661 63.100 0.090 0.000 0.784 108 P CB 0.826 32.555 31.700 0.048 0.000 0.923 109 Q N 0.535 120.378 119.800 0.072 0.000 2.286 109 Q HA 0.394 4.734 4.340 0.000 0.000 0.290 109 Q C -0.008 176.024 176.000 0.052 0.000 1.049 109 Q CA 0.586 56.428 55.803 0.065 0.000 0.923 109 Q CB -0.129 28.638 28.738 0.049 0.000 1.183 109 Q HN 0.801 nan 8.270 nan 0.000 0.383 110 G N 1.893 110.727 108.800 0.057 0.000 2.338 110 G HA2 0.070 4.031 3.960 0.000 0.000 0.295 110 G HA3 0.070 4.031 3.960 0.000 0.000 0.295 110 G C -0.069 174.867 174.900 0.059 0.000 1.461 110 G CA -0.801 44.325 45.100 0.043 0.000 0.817 110 G HN 0.652 nan 8.290 nan 0.000 0.556 111 L N 0.176 121.431 121.223 0.053 0.000 2.079 111 L HA -0.097 4.243 4.340 0.000 0.000 0.210 111 L C 2.798 179.733 176.870 0.109 0.000 1.081 111 L CA 1.316 56.200 54.840 0.073 0.000 0.752 111 L CB -0.242 41.854 42.059 0.061 0.000 0.896 111 L HN 0.574 nan 8.230 nan 0.000 0.433 112 E N 0.266 120.524 120.200 0.098 0.000 2.023 112 E HA -0.216 4.134 4.350 0.000 0.000 0.196 112 E C 2.399 179.173 176.600 0.290 0.000 1.003 112 E CA 1.923 58.429 56.400 0.178 0.000 0.809 112 E CB -0.362 29.339 29.700 0.001 0.000 0.755 112 E HN 0.565 nan 8.360 nan 0.000 0.449 113 S N 0.469 116.292 115.700 0.204 0.000 2.406 113 S HA -0.131 4.339 4.470 0.000 0.000 0.228 113 S C 1.990 176.692 174.600 0.169 0.000 1.020 113 S CA 1.240 59.580 58.200 0.234 0.000 0.965 113 S CB -0.132 63.186 63.200 0.196 0.000 0.798 113 S HN 0.246 nan 8.310 nan 0.000 0.488 114 E N 1.691 121.973 120.200 0.137 0.000 2.085 114 E HA -0.158 4.192 4.350 0.000 0.000 0.194 114 E C 2.190 178.864 176.600 0.124 0.000 0.994 114 E CA 1.122 57.589 56.400 0.111 0.000 0.801 114 E CB -0.526 29.226 29.700 0.087 0.000 0.743 114 E HN 0.696 nan 8.360 nan 0.000 0.453 115 A N 0.878 123.795 122.820 0.161 0.000 1.908 115 A HA -0.196 4.124 4.320 0.000 0.000 0.218 115 A C 2.174 179.922 177.584 0.273 0.000 1.181 115 A CA 1.397 53.564 52.037 0.217 0.000 0.627 115 A CB -0.663 18.527 19.000 0.317 0.000 0.818 115 A HN 0.308 nan 8.150 nan 0.000 0.445 116 L N -0.935 120.402 121.223 0.189 0.000 2.109 116 L HA -0.116 4.224 4.340 0.000 0.000 0.207 116 L C 2.517 179.455 176.870 0.113 0.000 1.086 116 L CA 0.838 55.747 54.840 0.115 0.000 0.760 116 L CB -0.555 41.470 42.059 -0.058 0.000 0.910 116 L HN 0.357 nan 8.230 nan 0.000 0.437 117 L N -0.411 120.875 121.223 0.106 0.000 2.093 117 L HA -0.196 4.144 4.340 0.000 0.000 0.208 117 L C 2.482 179.396 176.870 0.074 0.000 1.085 117 L CA 1.185 56.077 54.840 0.087 0.000 0.755 117 L CB -0.337 41.774 42.059 0.086 0.000 0.904 117 L HN 0.206 nan 8.230 nan 0.000 0.435 118 I N -0.052 120.564 120.570 0.077 0.000 2.179 118 I HA -0.279 3.891 4.170 0.000 0.000 0.242 118 I C 2.816 178.960 176.117 0.046 0.000 1.088 118 I CA 1.170 62.501 61.300 0.051 0.000 1.357 118 I CB -0.391 37.631 38.000 0.038 0.000 1.051 118 I HN 0.199 nan 8.210 nan 0.000 0.409 119 A N 0.868 123.735 122.820 0.079 0.000 1.902 119 A HA -0.177 4.144 4.320 0.000 0.000 0.217 119 A C 2.278 179.904 177.584 0.070 0.000 1.181 119 A CA 1.469 53.553 52.037 0.078 0.000 0.623 119 A CB -0.860 18.270 19.000 0.218 0.000 0.818 119 A HN 0.383 nan 8.150 nan 0.000 0.443 120 L N -0.792 120.477 121.223 0.076 0.000 2.093 120 L HA -0.193 4.147 4.340 0.000 0.000 0.208 120 L C 2.370 179.261 176.870 0.036 0.000 1.085 120 L CA 1.733 56.606 54.840 0.055 0.000 0.755 120 L CB -0.564 41.529 42.059 0.056 0.000 0.904 120 L HN 0.486 nan 8.230 nan 0.000 0.435 121 D N 0.006 120.427 120.400 0.035 0.000 2.123 121 D HA -0.169 4.471 4.640 0.000 0.000 0.196 121 D C 2.169 178.478 176.300 0.016 0.000 0.992 121 D CA 1.402 55.416 54.000 0.023 0.000 0.833 121 D CB -0.061 40.753 40.800 0.023 0.000 0.954 121 D HN 0.222 nan 8.370 nan 0.000 0.455 122 G N -0.269 108.540 108.800 0.015 0.000 2.432 122 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 122 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 122 G C 1.775 176.681 174.900 0.009 0.000 1.135 122 G CA 0.876 45.979 45.100 0.006 0.000 0.767 122 G HN 0.300 nan 8.290 nan 0.000 0.550 123 V N 0.727 120.651 119.914 0.017 0.000 2.343 123 V HA -0.179 3.941 4.120 0.000 0.000 0.247 123 V C 2.785 178.886 176.094 0.011 0.000 1.051 123 V CA 2.230 64.540 62.300 0.017 0.000 1.036 123 V CB -0.393 31.445 31.823 0.025 0.000 0.654 123 V HN 0.371 nan 8.190 nan 0.000 0.451 124 K N -0.132 120.274 120.400 0.010 0.000 2.097 124 K HA -0.104 4.216 4.320 0.000 0.000 0.206 124 K C 2.074 178.677 176.600 0.005 0.000 1.049 124 K CA 1.273 57.563 56.287 0.005 0.000 0.933 124 K CB -0.321 32.182 32.500 0.004 0.000 0.717 124 K HN 0.369 nan 8.250 nan 0.000 0.442 125 L N 1.072 122.299 121.223 0.006 0.000 2.083 125 L HA -0.191 4.149 4.340 0.000 0.000 0.209 125 L C 2.412 179.285 176.870 0.006 0.000 1.083 125 L CA 1.089 55.932 54.840 0.005 0.000 0.752 125 L CB -0.394 41.667 42.059 0.003 0.000 0.899 125 L HN 0.201 nan 8.230 nan 0.000 0.433 126 E N 0.290 120.493 120.200 0.006 0.000 2.072 126 E HA -0.138 4.212 4.350 0.000 0.000 0.190 126 E C 2.390 178.995 176.600 0.008 0.000 0.982 126 E CA 1.006 57.409 56.400 0.006 0.000 0.803 126 E CB -0.171 29.533 29.700 0.005 0.000 0.755 126 E HN 0.487 nan 8.360 nan 0.000 0.453 127 L N 0.600 121.828 121.223 0.008 0.000 2.046 127 L HA -0.173 4.167 4.340 0.000 0.000 0.208 127 L C 2.596 179.471 176.870 0.008 0.000 1.077 127 L CA 1.162 56.006 54.840 0.007 0.000 0.747 127 L CB -0.584 41.478 42.059 0.004 0.000 0.896 127 L HN 0.057 nan 8.230 nan 0.000 0.432 128 A N 0.156 122.980 122.820 0.007 0.000 1.908 128 A HA -0.262 4.059 4.320 0.000 0.000 0.218 128 A C 2.471 180.064 177.584 0.015 0.000 1.181 128 A CA 1.948 53.990 52.037 0.009 0.000 0.627 128 A CB -0.616 18.388 19.000 0.007 0.000 0.818 128 A HN 0.383 nan 8.150 nan 0.000 0.445 129 R N -0.271 120.239 120.500 0.016 0.000 2.075 129 R HA -0.072 4.268 4.340 0.000 0.000 0.232 129 R C 1.975 178.292 176.300 0.029 0.000 1.126 129 R CA 1.709 57.822 56.100 0.022 0.000 0.963 129 R CB -0.408 29.901 30.300 0.016 0.000 0.858 129 R HN 0.533 nan 8.270 nan 0.000 0.435 130 I N 0.574 121.157 120.570 0.022 0.000 2.179 130 I HA -0.295 3.875 4.170 0.000 0.000 0.242 130 I C 2.898 179.033 176.117 0.031 0.000 1.088 130 I CA 1.441 62.756 61.300 0.025 0.000 1.357 130 I CB -0.402 37.608 38.000 0.017 0.000 1.051 130 I HN 0.260 nan 8.210 nan 0.000 0.409 131 R N 1.397 121.911 120.500 0.023 0.000 2.083 131 R HA -0.245 4.095 4.340 0.000 0.000 0.237 131 R C 2.319 178.634 176.300 0.026 0.000 1.137 131 R CA 1.869 57.981 56.100 0.020 0.000 0.951 131 R CB -0.162 30.145 30.300 0.011 0.000 0.851 131 R HN 0.215 nan 8.270 nan 0.000 0.434 132 K N 0.230 120.648 120.400 0.030 0.000 2.032 132 K HA -0.215 4.105 4.320 0.000 0.000 0.209 132 K C 1.740 178.381 176.600 0.068 0.000 1.048 132 K CA 2.172 58.480 56.287 0.035 0.000 0.927 132 K CB -0.248 32.276 32.500 0.040 0.000 0.712 132 K HN 0.209 nan 8.250 nan 0.000 0.441 133 D N 0.059 120.522 120.400 0.106 0.000 2.123 133 D HA -0.153 4.487 4.640 0.000 0.000 0.196 133 D C 1.734 178.136 176.300 0.170 0.000 0.992 133 D CA 1.328 55.447 54.000 0.198 0.000 0.833 133 D CB 0.072 40.950 40.800 0.130 0.000 0.954 133 D HN 0.207 nan 8.370 nan 0.000 0.455 134 I N 0.429 121.052 120.570 0.088 0.000 2.179 134 I HA -0.159 4.012 4.170 0.000 0.000 0.242 134 I C 1.353 177.490 176.117 0.033 0.000 1.088 134 I CA 0.773 62.109 61.300 0.061 0.000 1.357 134 I CB -0.409 37.612 38.000 0.036 0.000 1.051 134 I HN 0.119 nan 8.210 nan 0.000 0.409 138 G N -0.435 108.421 108.800 0.093 0.000 2.828 138 G HA2 0.398 4.358 3.960 0.000 0.000 0.244 138 G HA3 0.398 4.358 3.960 0.000 0.000 0.244 138 G C -1.321 173.597 174.900 0.030 0.000 1.365 138 G CA -0.265 44.872 45.100 0.062 0.000 1.041 138 G HN -0.067 nan 8.290 nan 0.000 0.560 139 D N 0.076 120.489 120.400 0.022 0.000 2.210 139 D HA 0.516 5.156 4.640 0.000 0.000 0.249 139 D C -1.375 174.927 176.300 0.003 0.000 1.078 139 D CA -0.929 53.078 54.000 0.012 0.000 0.875 139 D CB 0.779 41.586 40.800 0.012 0.000 1.175 139 D HN 0.041 nan 8.370 nan 0.000 0.440 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 140 P CB 0.000 31.695 31.700 -0.008 0.000 0.726