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 3ebt_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSNNXQTVR ESYEAFHRRD LPGVLAALAP DVRWTHPDGX SPYGLGGTKH DATA SEQUENCE GHDEVIAFIR HVPTHIAEXR LAPDEFIESG ERIVVLGTRR VTAVNGRSAT DATA SEQUENCE LKFVHVWRFE NGRAVTFEDH FDTAEXIRLI TA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 0 G C 0.000 174.874 174.900 -0.043 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 N N 1.472 120.093 118.700 -0.131 0.000 2.166 3 N HA -0.025 4.718 4.740 0.005 0.000 0.186 3 N C 0.563 175.930 175.510 -0.238 0.000 1.019 3 N CA 1.631 54.595 53.050 -0.144 0.000 0.856 3 N CB -0.375 38.045 38.487 -0.111 0.000 0.993 3 N HN 0.580 nan 8.380 nan 0.000 0.426 7 T N 1.314 115.780 114.554 -0.146 0.000 2.684 7 T HA -0.115 4.238 4.350 0.005 0.000 0.267 7 T C 1.856 176.474 174.700 -0.136 0.000 1.036 7 T CA 1.797 63.837 62.100 -0.101 0.000 1.148 7 T CB -0.149 68.670 68.868 -0.081 0.000 0.863 7 T HN 0.038 nan 8.240 nan 0.000 0.436 8 V N 1.445 121.216 119.914 -0.237 0.000 2.261 8 V HA -0.200 3.923 4.120 0.005 0.000 0.246 8 V C 2.626 178.686 176.094 -0.056 0.000 1.047 8 V CA 1.731 63.790 62.300 -0.402 0.000 1.015 8 V CB -0.554 31.028 31.823 -0.402 0.000 0.642 8 V HN 0.387 nan 8.190 nan 0.000 0.446 9 R N -0.201 120.312 120.500 0.022 0.000 2.091 9 R HA -0.200 4.143 4.340 0.005 0.000 0.238 9 R C 2.298 178.679 176.300 0.135 0.000 1.136 9 R CA 1.825 57.995 56.100 0.116 0.000 0.959 9 R CB -0.349 29.877 30.300 -0.122 0.000 0.856 9 R HN 0.620 nan 8.270 nan 0.000 0.437 10 E N 0.063 120.286 120.200 0.038 0.000 2.110 10 E HA -0.135 4.218 4.350 0.005 0.000 0.193 10 E C 2.008 178.651 176.600 0.071 0.000 0.988 10 E CA 1.328 57.758 56.400 0.051 0.000 0.804 10 E CB 0.070 29.780 29.700 0.018 0.000 0.745 10 E HN 0.223 nan 8.360 nan 0.000 0.458 11 S N 0.223 115.928 115.700 0.009 0.000 2.382 11 S HA -0.153 4.321 4.470 0.005 0.000 0.228 11 S C 1.651 176.275 174.600 0.040 0.000 1.027 11 S CA 0.994 59.192 58.200 -0.004 0.000 0.991 11 S CB -0.289 62.875 63.200 -0.061 0.000 0.823 11 S HN 0.312 nan 8.310 nan 0.000 0.469 12 Y N 2.108 122.555 120.300 0.245 0.000 2.224 12 Y HA -0.045 4.508 4.550 0.005 0.000 0.289 12 Y C 2.553 178.624 175.900 0.286 0.000 1.146 12 Y CA 0.706 58.965 58.100 0.267 0.000 1.182 12 Y CB -0.377 38.236 38.460 0.254 0.000 0.983 12 Y HN 0.184 nan 8.280 nan 0.000 0.524 13 E N -0.047 120.353 120.200 0.333 0.000 2.047 13 E HA -0.171 4.183 4.350 0.005 0.000 0.191 13 E C 2.492 179.244 176.600 0.254 0.000 0.987 13 E CA 1.084 57.650 56.400 0.277 0.000 0.799 13 E CB -0.670 29.141 29.700 0.185 0.000 0.752 13 E HN 0.421 nan 8.360 nan 0.000 0.449 14 A N 1.138 124.078 122.820 0.200 0.000 1.908 14 A HA -0.201 4.122 4.320 0.005 0.000 0.218 14 A C 2.112 179.810 177.584 0.190 0.000 1.181 14 A CA 1.464 53.593 52.037 0.154 0.000 0.627 14 A CB -0.920 18.144 19.000 0.107 0.000 0.818 14 A HN 0.289 nan 8.150 nan 0.000 0.445 15 F N -0.109 119.917 119.950 0.125 0.000 2.095 15 F HA -0.231 4.299 4.527 0.004 0.000 0.298 15 F C 2.248 178.164 175.800 0.193 0.000 1.104 15 F CA 2.394 60.479 58.000 0.142 0.000 1.232 15 F CB -0.387 38.716 39.000 0.171 0.000 0.987 15 F HN 0.430 nan 8.300 nan 0.000 0.475 16 H N 0.591 119.798 119.070 0.229 0.000 2.456 16 H HA -0.001 4.558 4.556 0.005 0.000 0.296 16 H C 1.992 177.314 175.328 -0.009 0.000 1.079 16 H CA 1.653 57.774 56.048 0.122 0.000 1.322 16 H CB -0.110 29.779 29.762 0.212 0.000 1.388 16 H HN 0.266 nan 8.280 nan 0.000 0.538 17 R N -0.905 119.619 120.500 0.039 0.000 2.297 17 R HA 0.165 4.508 4.340 0.005 0.000 0.197 17 R C 0.960 177.213 176.300 -0.079 0.000 0.943 17 R CA 0.698 56.773 56.100 -0.041 0.000 1.038 17 R CB 0.319 30.622 30.300 0.005 0.000 0.957 17 R HN 0.254 nan 8.270 nan 0.000 0.484 18 R N 1.909 122.330 120.500 -0.131 0.000 3.422 18 R HA -0.167 4.176 4.340 0.005 0.000 0.267 18 R C -0.458 175.795 176.300 -0.078 0.000 1.074 18 R CA 1.395 57.405 56.100 -0.150 0.000 0.718 18 R CB -3.388 26.826 30.300 -0.142 0.000 1.157 18 R HN 0.398 nan 8.270 nan 0.000 0.440 19 D N -0.074 120.300 120.400 -0.043 0.000 2.485 19 D HA 0.365 5.008 4.640 0.005 0.000 0.221 19 D C 1.285 177.577 176.300 -0.014 0.000 1.112 19 D CA -0.483 53.506 54.000 -0.018 0.000 0.911 19 D CB 0.723 41.525 40.800 0.004 0.000 1.019 19 D HN 0.286 nan 8.370 nan 0.000 0.516 20 L N 6.050 127.255 121.223 -0.029 0.000 2.012 20 L HA 0.040 4.383 4.340 0.005 0.000 0.210 20 L C -1.004 175.836 176.870 -0.052 0.000 1.073 20 L CA 1.915 56.730 54.840 -0.042 0.000 0.748 20 L CB -1.154 40.877 42.059 -0.048 0.000 0.891 20 L HN 0.299 nan 8.230 nan 0.000 0.431 21 P HA -0.115 nan 4.420 nan 0.000 0.216 21 P C 1.636 178.924 177.300 -0.019 0.000 1.150 21 P CA 1.847 64.932 63.100 -0.026 0.000 0.837 21 P CB -0.453 31.243 31.700 -0.007 0.000 0.786 22 G N -0.459 108.339 108.800 -0.003 0.000 2.422 22 G HA2 -0.212 3.751 3.960 0.005 0.000 0.218 22 G HA3 -0.212 3.751 3.960 0.005 0.000 0.218 22 G C 1.617 176.526 174.900 0.015 0.000 1.146 22 G CA 0.626 45.736 45.100 0.016 0.000 0.769 22 G HN 0.167 nan 8.290 nan 0.000 0.547 23 V N 0.908 120.823 119.914 0.002 0.000 2.358 23 V HA -0.080 4.043 4.120 0.005 0.000 0.246 23 V C 2.873 178.910 176.094 -0.096 0.000 1.047 23 V CA 1.318 63.613 62.300 -0.008 0.000 1.035 23 V CB -0.376 31.451 31.823 0.007 0.000 0.658 23 V HN 0.340 nan 8.190 nan 0.000 0.452 24 L N 0.237 121.354 121.223 -0.178 0.000 2.201 24 L HA -0.114 4.229 4.340 0.005 0.000 0.212 24 L C 2.686 179.452 176.870 -0.173 0.000 1.105 24 L CA 1.190 55.823 54.840 -0.346 0.000 0.775 24 L CB -0.805 41.006 42.059 -0.413 0.000 0.913 24 L HN 0.358 nan 8.230 nan 0.000 0.440 25 A N 0.335 123.134 122.820 -0.035 0.000 1.978 25 A HA -0.193 4.130 4.320 0.005 0.000 0.220 25 A C 2.447 180.082 177.584 0.086 0.000 1.170 25 A CA 1.793 53.857 52.037 0.045 0.000 0.636 25 A CB -0.523 18.502 19.000 0.041 0.000 0.810 25 A HN 0.414 nan 8.150 nan 0.000 0.448 26 A N -1.088 121.787 122.820 0.091 0.000 2.167 26 A HA 0.406 4.729 4.320 0.005 0.000 0.214 26 A C 0.836 178.544 177.584 0.207 0.000 1.151 26 A CA 0.147 52.294 52.037 0.184 0.000 0.735 26 A CB -0.239 18.899 19.000 0.230 0.000 0.802 26 A HN 0.421 nan 8.150 nan 0.000 0.467 27 L N 0.222 121.516 121.223 0.118 0.000 2.309 27 L HA 0.593 4.936 4.340 0.005 0.000 0.282 27 L C 0.618 177.638 176.870 0.251 0.000 1.036 27 L CA -0.837 54.074 54.840 0.119 0.000 0.806 27 L CB 1.465 43.479 42.059 -0.074 0.000 1.220 27 L HN 0.186 nan 8.230 nan 0.000 0.429 28 A N 4.344 127.273 122.820 0.182 0.000 2.466 28 A HA 0.294 4.617 4.320 0.005 0.000 0.238 28 A C -1.575 176.091 177.584 0.138 0.000 1.074 28 A CA -0.914 51.212 52.037 0.148 0.000 0.774 28 A CB -0.160 18.896 19.000 0.093 0.000 1.015 28 A HN 0.638 nan 8.150 nan 0.000 0.498 29 P HA -0.119 nan 4.420 nan 0.000 0.218 29 P C 0.182 177.449 177.300 -0.055 0.000 1.148 29 P CA 1.652 64.629 63.100 -0.205 0.000 0.822 29 P CB -0.029 31.565 31.700 -0.177 0.000 0.784 30 D N -1.255 119.154 120.400 0.015 0.000 2.587 30 D HA 0.052 4.695 4.640 0.005 0.000 0.233 30 D C 0.255 176.598 176.300 0.072 0.000 1.213 30 D CA -0.799 53.231 54.000 0.049 0.000 0.827 30 D CB -0.942 39.886 40.800 0.046 0.000 1.006 30 D HN -0.067 nan 8.370 nan 0.000 0.490 31 V N 0.840 120.805 119.914 0.084 0.000 2.814 31 V HA -0.014 4.109 4.120 0.005 0.000 0.307 31 V C 0.158 176.275 176.094 0.037 0.000 1.089 31 V CA 0.212 62.556 62.300 0.074 0.000 1.212 31 V CB 0.227 32.105 31.823 0.091 0.000 0.912 31 V HN 0.187 nan 8.190 nan 0.000 0.497 32 R N 5.479 125.979 120.500 -0.001 0.000 2.288 32 R HA 0.312 4.655 4.340 0.005 0.000 0.326 32 R C -1.446 174.855 176.300 0.000 0.000 0.959 32 R CA -0.344 55.685 56.100 -0.118 0.000 0.834 32 R CB 1.340 31.534 30.300 -0.176 0.000 1.157 32 R HN 0.809 nan 8.270 nan 0.000 0.470 33 W N 3.724 124.897 121.300 -0.211 0.000 2.424 33 W HA 0.312 4.975 4.660 0.005 0.000 0.318 33 W C -0.969 175.442 176.519 -0.180 0.000 1.016 33 W CA -0.203 57.048 57.345 -0.157 0.000 1.268 33 W CB 1.753 31.110 29.460 -0.172 0.000 1.297 33 W HN 0.324 nan 8.180 nan 0.000 0.428 34 T N 4.774 119.096 114.554 -0.386 0.000 2.841 34 T HA 0.391 4.744 4.350 0.005 0.000 0.283 34 T C -1.142 173.119 174.700 -0.731 0.000 1.000 34 T CA -0.414 61.453 62.100 -0.389 0.000 0.977 34 T CB 1.276 69.941 68.868 -0.338 0.000 0.979 34 T HN 0.280 nan 8.240 nan 0.000 0.446 35 H N 1.036 119.933 119.070 -0.288 0.000 2.771 35 H HA 0.512 5.071 4.556 0.005 0.000 0.367 35 H C -2.536 172.695 175.328 -0.163 0.000 1.172 35 H CA -1.923 54.014 56.048 -0.186 0.000 1.186 35 H CB 0.974 30.757 29.762 0.036 0.000 1.790 35 H HN 0.336 nan 8.280 nan 0.000 0.556 36 P HA -0.016 nan 4.420 nan 0.000 0.268 36 P C 0.138 177.400 177.300 -0.063 0.000 1.205 36 P CA 0.060 63.033 63.100 -0.211 0.000 0.771 36 P CB 0.794 32.228 31.700 -0.444 0.000 0.858 37 D N 1.388 121.752 120.400 -0.059 0.000 2.218 37 D HA -0.061 4.582 4.640 0.005 0.000 0.204 37 D C 1.469 177.775 176.300 0.009 0.000 0.976 37 D CA 1.051 55.048 54.000 -0.005 0.000 0.853 37 D CB -0.449 40.345 40.800 -0.010 0.000 0.939 37 D HN 0.464 nan 8.370 nan 0.000 0.481 41 P HA 0.032 nan 4.420 nan 0.000 0.222 41 P C 0.377 177.496 177.300 -0.303 0.000 1.147 41 P CA 1.128 64.156 63.100 -0.121 0.000 0.790 41 P CB -0.132 31.470 31.700 -0.165 0.000 0.780 42 Y N -1.793 118.489 120.300 -0.030 0.000 2.457 42 Y HA 0.354 4.907 4.550 0.004 0.000 0.263 42 Y C 1.803 177.802 175.900 0.164 0.000 1.164 42 Y CA 0.367 58.421 58.100 -0.077 0.000 1.274 42 Y CB -0.416 37.833 38.460 -0.352 0.000 1.097 42 Y HN -0.045 nan 8.280 nan 0.000 0.523 43 G N 0.768 109.674 108.800 0.177 0.000 2.160 43 G HA2 -0.285 3.678 3.960 0.005 0.000 0.251 43 G HA3 -0.285 3.678 3.960 0.005 0.000 0.251 43 G C 0.318 175.265 174.900 0.077 0.000 1.008 43 G CA 0.570 45.717 45.100 0.079 0.000 0.724 43 G HN 0.441 nan 8.290 nan 0.000 0.514 44 L N 0.072 121.373 121.223 0.130 0.000 3.168 44 L HA 0.496 4.839 4.340 0.005 0.000 0.277 44 L C 1.319 178.415 176.870 0.377 0.000 1.245 44 L CA 0.084 54.964 54.840 0.066 0.000 1.035 44 L CB 0.457 42.508 42.059 -0.013 0.000 1.399 44 L HN 0.318 nan 8.230 nan 0.000 0.580 45 G N -1.212 107.778 108.800 0.316 0.000 2.667 45 G HA2 0.692 4.655 3.960 0.005 0.000 0.310 45 G HA3 0.692 4.655 3.960 0.005 0.000 0.310 45 G C 0.009 175.069 174.900 0.266 0.000 1.259 45 G CA -0.020 45.244 45.100 0.273 0.000 1.019 45 G HN 0.233 nan 8.290 nan 0.000 0.496 46 G N -1.422 107.477 108.800 0.164 0.000 2.725 46 G HA2 0.109 4.072 3.960 0.005 0.000 0.220 46 G HA3 0.109 4.072 3.960 0.005 0.000 0.220 46 G C -0.182 174.783 174.900 0.107 0.000 1.357 46 G CA -0.030 45.140 45.100 0.117 0.000 0.866 46 G HN 1.206 nan 8.290 nan 0.000 0.548 47 T N 2.520 117.123 114.554 0.081 0.000 2.749 47 T HA 0.547 4.900 4.350 0.005 0.000 0.287 47 T C 0.170 174.910 174.700 0.066 0.000 0.970 47 T CA -0.598 61.505 62.100 0.005 0.000 0.980 47 T CB 1.197 70.008 68.868 -0.096 0.000 0.924 47 T HN 0.536 nan 8.240 nan 0.000 0.456 48 K N 3.015 123.477 120.400 0.104 0.000 2.172 48 K HA 0.346 4.669 4.320 0.005 0.000 0.276 48 K C -0.551 176.053 176.600 0.005 0.000 1.013 48 K CA -0.555 55.827 56.287 0.158 0.000 0.913 48 K CB 0.822 33.457 32.500 0.225 0.000 1.055 48 K HN 0.629 nan 8.250 nan 0.000 0.461 49 H N -0.131 118.990 119.070 0.084 0.000 2.595 49 H HA 0.457 5.016 4.556 0.005 0.000 0.313 49 H C 0.551 175.904 175.328 0.042 0.000 1.023 49 H CA 0.328 56.413 56.048 0.061 0.000 1.218 49 H CB 1.371 31.161 29.762 0.047 0.000 1.403 49 H HN 0.870 nan 8.280 nan 0.000 0.477 50 G N 1.130 110.005 108.800 0.125 0.000 2.758 50 G HA2 -0.243 3.720 3.960 0.005 0.000 0.686 50 G HA3 -0.243 3.720 3.960 0.005 0.000 0.686 50 G C 0.480 175.439 174.900 0.100 0.000 1.389 50 G CA -0.261 44.901 45.100 0.102 0.000 0.845 50 G HN 0.858 nan 8.290 nan 0.000 0.572 51 H N 0.024 119.044 119.070 -0.082 0.000 2.353 51 H HA -0.111 4.448 4.556 0.005 0.000 0.300 51 H C 2.200 177.456 175.328 -0.119 0.000 1.090 51 H CA 1.433 57.402 56.048 -0.132 0.000 1.327 51 H CB 0.227 29.931 29.762 -0.097 0.000 1.383 51 H HN 0.540 nan 8.280 nan 0.000 0.508 52 D N 0.729 121.168 120.400 0.066 0.000 2.117 52 D HA -0.127 4.516 4.640 0.005 0.000 0.197 52 D C 1.971 178.276 176.300 0.009 0.000 0.987 52 D CA 1.020 55.035 54.000 0.024 0.000 0.829 52 D CB -0.246 40.569 40.800 0.025 0.000 0.961 52 D HN 0.528 nan 8.370 nan 0.000 0.460 53 E N 0.122 120.336 120.200 0.023 0.000 2.106 53 E HA -0.093 4.260 4.350 0.005 0.000 0.192 53 E C 2.267 178.868 176.600 0.000 0.000 0.984 53 E CA 0.401 56.829 56.400 0.048 0.000 0.806 53 E CB 0.193 29.954 29.700 0.102 0.000 0.750 53 E HN 0.088 nan 8.360 nan 0.000 0.458 54 V N 1.450 121.262 119.914 -0.170 0.000 2.307 54 V HA -0.256 3.867 4.120 0.005 0.000 0.245 54 V C 2.240 178.141 176.094 -0.322 0.000 1.045 54 V CA 1.489 63.477 62.300 -0.521 0.000 1.024 54 V CB -0.358 30.881 31.823 -0.973 0.000 0.651 54 V HN 0.253 nan 8.190 nan 0.000 0.449 55 I N 0.508 120.960 120.570 -0.197 0.000 2.208 55 I HA -0.277 3.896 4.170 0.005 0.000 0.245 55 I C 2.669 178.790 176.117 0.007 0.000 1.097 55 I CA 1.590 62.834 61.300 -0.095 0.000 1.363 55 I CB -0.591 37.371 38.000 -0.063 0.000 1.051 55 I HN 0.294 nan 8.210 nan 0.000 0.413 56 A N 0.536 123.379 122.820 0.038 0.000 1.908 56 A HA -0.273 4.050 4.320 0.005 0.000 0.218 56 A C 2.238 179.916 177.584 0.158 0.000 1.181 56 A CA 1.619 53.703 52.037 0.079 0.000 0.627 56 A CB -0.997 18.043 19.000 0.066 0.000 0.818 56 A HN 0.461 nan 8.150 nan 0.000 0.445 57 F N 0.687 120.662 119.950 0.041 0.000 2.075 57 F HA -0.163 4.368 4.527 0.007 0.000 0.297 57 F C 2.002 177.883 175.800 0.135 0.000 1.113 57 F CA 1.812 59.889 58.000 0.129 0.000 1.218 57 F CB -0.319 38.811 39.000 0.216 0.000 0.984 57 F HN 0.181 nan 8.300 nan 0.000 0.472 58 I N 0.234 121.058 120.570 0.423 0.000 2.208 58 I HA -0.328 3.845 4.170 0.005 0.000 0.245 58 I C 2.426 178.618 176.117 0.125 0.000 1.097 58 I CA 1.521 62.990 61.300 0.281 0.000 1.363 58 I CB -0.497 37.587 38.000 0.141 0.000 1.051 58 I HN 0.120 nan 8.210 nan 0.000 0.413 59 R N -0.728 119.826 120.500 0.091 0.000 2.189 59 R HA -0.168 4.175 4.340 0.005 0.000 0.218 59 R C 2.125 178.456 176.300 0.051 0.000 1.074 59 R CA 0.864 56.994 56.100 0.050 0.000 0.991 59 R CB -0.336 29.988 30.300 0.040 0.000 0.883 59 R HN 0.404 nan 8.270 nan 0.000 0.457 60 H N -0.021 119.017 119.070 -0.054 0.000 2.482 60 H HA 0.070 4.629 4.556 0.004 0.000 0.286 60 H C 1.722 176.979 175.328 -0.118 0.000 1.017 60 H CA 0.638 56.626 56.048 -0.100 0.000 1.322 60 H CB 0.219 29.900 29.762 -0.134 0.000 1.426 60 H HN -0.137 nan 8.280 nan 0.000 0.546 61 V N 1.677 121.493 119.914 -0.162 0.000 2.282 61 V HA -0.215 3.908 4.120 0.005 0.000 0.249 61 V C -0.498 175.505 176.094 -0.152 0.000 1.057 61 V CA 2.238 64.448 62.300 -0.150 0.000 1.032 61 V CB -1.290 30.532 31.823 -0.003 0.000 0.645 61 V HN 0.436 nan 8.190 nan 0.000 0.447 62 P HA -0.099 nan 4.420 nan 0.000 0.223 62 P C 1.622 178.801 177.300 -0.202 0.000 1.144 62 P CA 1.270 64.295 63.100 -0.125 0.000 0.783 62 P CB -0.266 31.379 31.700 -0.091 0.000 0.771 63 T N -1.760 112.574 114.554 -0.367 0.000 2.803 63 T HA -0.162 4.191 4.350 0.005 0.000 0.269 63 T C 1.276 175.612 174.700 -0.607 0.000 1.052 63 T CA 1.459 63.232 62.100 -0.546 0.000 1.136 63 T CB -0.516 67.833 68.868 -0.865 0.000 0.864 63 T HN 0.349 nan 8.240 nan 0.000 0.467 64 H N -1.436 117.550 119.070 -0.140 0.000 2.927 64 H HA 0.426 4.984 4.556 0.004 0.000 0.255 64 H C 0.402 175.696 175.328 -0.058 0.000 0.974 64 H CA 0.031 56.043 56.048 -0.059 0.000 1.199 64 H CB 1.038 30.784 29.762 -0.028 0.000 1.447 64 H HN 0.284 nan 8.280 nan 0.000 0.467 65 I N 1.189 121.777 120.570 0.030 0.000 2.418 65 I HA 0.281 4.454 4.170 0.005 0.000 0.287 65 I C 0.807 176.922 176.117 -0.003 0.000 1.008 65 I CA -0.459 60.852 61.300 0.018 0.000 1.104 65 I CB 2.177 40.192 38.000 0.026 0.000 1.264 65 I HN 0.009 nan 8.210 nan 0.000 0.438 66 A N 3.805 126.625 122.820 0.001 0.000 1.935 66 A HA 0.093 4.416 4.320 0.005 0.000 0.214 66 A C 0.862 178.447 177.584 0.001 0.000 1.178 66 A CA 0.906 52.940 52.037 -0.007 0.000 0.640 66 A CB 0.268 19.266 19.000 -0.004 0.000 0.825 66 A HN 0.610 nan 8.150 nan 0.000 0.447 70 L N 1.541 122.833 121.223 0.116 0.000 2.326 70 L HA 0.825 5.169 4.340 0.005 0.000 0.278 70 L C 0.769 177.640 176.870 0.002 0.000 1.092 70 L CA -0.602 54.222 54.840 -0.027 0.000 0.810 70 L CB 1.598 43.516 42.059 -0.235 0.000 1.153 70 L HN 0.902 nan 8.230 nan 0.000 0.439 71 A N 4.449 127.320 122.820 0.086 0.000 2.978 71 A HA 0.588 4.911 4.320 0.005 0.000 0.341 71 A C -2.530 175.068 177.584 0.024 0.000 1.105 71 A CA -1.389 50.669 52.037 0.036 0.000 0.819 71 A CB 0.032 19.046 19.000 0.023 0.000 1.080 71 A HN 0.353 nan 8.150 nan 0.000 0.476 72 P HA 0.181 nan 4.420 nan 0.000 0.268 72 P C -0.231 176.977 177.300 -0.152 0.000 1.204 72 P CA 0.394 63.376 63.100 -0.197 0.000 0.768 72 P CB 1.033 32.502 31.700 -0.385 0.000 0.842 73 D N 0.009 120.259 120.400 -0.250 0.000 2.498 73 D HA 0.079 4.722 4.640 0.005 0.000 0.223 73 D C -0.087 176.160 176.300 -0.090 0.000 1.125 73 D CA 0.427 54.357 54.000 -0.117 0.000 0.835 73 D CB 0.249 40.983 40.800 -0.110 0.000 1.086 73 D HN 0.147 nan 8.370 nan 0.000 0.510 74 E N -0.108 119.953 120.200 -0.231 0.000 2.321 74 E HA 0.371 4.724 4.350 0.005 0.000 0.278 74 E C -1.460 174.980 176.600 -0.266 0.000 0.902 74 E CA -0.525 55.811 56.400 -0.106 0.000 0.758 74 E CB 1.830 31.472 29.700 -0.097 0.000 1.213 74 E HN 0.014 nan 8.360 nan 0.000 0.426 75 F N 1.745 121.690 119.950 -0.008 0.000 2.499 75 F HA 0.507 5.038 4.527 0.006 0.000 0.333 75 F C 0.152 175.967 175.800 0.025 0.000 1.138 75 F CA -0.572 57.446 58.000 0.029 0.000 0.945 75 F CB 1.232 40.248 39.000 0.027 0.000 1.181 75 F HN 0.241 nan 8.300 nan 0.000 0.435 76 I N 3.041 123.714 120.570 0.171 0.000 2.420 76 I HA 0.289 4.462 4.170 0.005 0.000 0.282 76 I C -0.596 175.595 176.117 0.124 0.000 1.019 76 I CA -0.402 60.964 61.300 0.110 0.000 1.130 76 I CB 1.608 39.642 38.000 0.056 0.000 1.262 76 I HN 0.579 nan 8.210 nan 0.000 0.454 77 E N 4.983 125.246 120.200 0.106 0.000 2.171 77 E HA 0.564 4.917 4.350 0.005 0.000 0.271 77 E C -1.182 175.459 176.600 0.069 0.000 0.916 77 E CA -0.425 56.033 56.400 0.097 0.000 0.774 77 E CB 1.790 31.532 29.700 0.070 0.000 1.128 77 E HN 0.458 nan 8.360 nan 0.000 0.403 78 S N 3.161 118.906 115.700 0.075 0.000 2.736 78 S HA 0.599 5.072 4.470 0.005 0.000 0.285 78 S C 0.189 174.829 174.600 0.066 0.000 1.163 78 S CA 0.350 58.585 58.200 0.057 0.000 1.025 78 S CB 0.799 64.029 63.200 0.050 0.000 1.030 78 S HN 1.023 nan 8.310 nan 0.000 0.486 79 G N 4.584 113.414 108.800 0.051 0.000 2.583 79 G HA2 -0.267 3.696 3.960 0.005 0.000 0.292 79 G HA3 -0.267 3.696 3.960 0.005 0.000 0.292 79 G C 0.238 175.184 174.900 0.077 0.000 1.203 79 G CA 0.671 45.804 45.100 0.056 0.000 0.987 79 G HN 0.743 nan 8.290 nan 0.000 0.554 80 E N 1.190 121.458 120.200 0.113 0.000 2.444 80 E HA 0.183 4.536 4.350 0.005 0.000 0.191 80 E C 0.978 177.754 176.600 0.293 0.000 1.041 80 E CA -0.093 56.420 56.400 0.188 0.000 0.883 80 E CB 0.217 30.033 29.700 0.193 0.000 1.024 80 E HN 0.303 nan 8.360 nan 0.000 0.470 81 R N 0.840 121.474 120.500 0.224 0.000 2.460 81 R HA 0.556 4.899 4.340 0.005 0.000 0.303 81 R C -0.461 175.996 176.300 0.263 0.000 0.968 81 R CA -0.472 55.781 56.100 0.254 0.000 0.889 81 R CB 1.721 32.119 30.300 0.163 0.000 1.123 81 R HN -0.027 nan 8.270 nan 0.000 0.455 82 I N 2.559 123.346 120.570 0.360 0.000 2.499 82 I HA 0.302 4.475 4.170 0.005 0.000 0.288 82 I C -0.719 175.635 176.117 0.394 0.000 1.048 82 I CA -1.054 60.448 61.300 0.336 0.000 1.062 82 I CB 2.323 40.517 38.000 0.323 0.000 1.238 82 I HN 0.204 nan 8.210 nan 0.000 0.426 83 V N 6.847 126.922 119.914 0.267 0.000 2.459 83 V HA 0.453 4.576 4.120 0.005 0.000 0.295 83 V C -0.130 176.056 176.094 0.155 0.000 1.029 83 V CA -0.677 61.752 62.300 0.216 0.000 0.874 83 V CB 2.050 33.925 31.823 0.087 0.000 0.985 83 V HN 0.397 nan 8.190 nan 0.000 0.438 84 V N 6.364 126.382 119.914 0.174 0.000 2.448 84 V HA 0.526 4.649 4.120 0.005 0.000 0.295 84 V C -0.254 175.693 176.094 -0.246 0.000 1.025 84 V CA -0.526 61.709 62.300 -0.107 0.000 0.859 84 V CB 1.688 33.546 31.823 0.059 0.000 0.988 84 V HN 0.630 nan 8.190 nan 0.000 0.431 85 L N 4.257 125.199 121.223 -0.468 0.000 2.334 85 L HA 1.009 5.352 4.340 0.005 0.000 0.276 85 L C 0.602 176.937 176.870 -0.890 0.000 1.014 85 L CA -0.142 54.333 54.840 -0.609 0.000 0.815 85 L CB 1.807 43.645 42.059 -0.369 0.000 1.268 85 L HN 0.857 nan 8.230 nan 0.000 0.428 86 G N 0.600 108.616 108.800 -1.306 0.000 2.427 86 G HA2 0.517 4.480 3.960 0.005 0.000 0.306 86 G HA3 0.517 4.480 3.960 0.005 0.000 0.306 86 G C -1.209 173.240 174.900 -0.753 0.000 1.280 86 G CA -0.015 44.495 45.100 -0.983 0.000 0.837 86 G HN 0.582 nan 8.290 nan 0.000 0.482 87 T N -2.094 112.312 114.554 -0.247 0.000 2.930 87 T HA 0.843 5.197 4.350 0.005 0.000 0.290 87 T C -0.387 174.432 174.700 0.199 0.000 1.052 87 T CA -0.705 61.386 62.100 -0.014 0.000 1.017 87 T CB 2.164 71.012 68.868 -0.033 0.000 1.137 87 T HN 1.186 nan 8.240 nan 0.000 0.511 88 R N 0.074 120.665 120.500 0.152 0.000 2.626 88 R HA 0.741 5.084 4.340 0.005 0.000 0.274 88 R C -1.358 174.978 176.300 0.060 0.000 1.031 88 R CA -1.203 54.961 56.100 0.106 0.000 0.898 88 R CB 1.515 31.851 30.300 0.060 0.000 1.222 88 R HN 0.562 nan 8.270 nan 0.000 0.455 89 R N 1.889 122.426 120.500 0.062 0.000 2.255 89 R HA 0.434 4.777 4.340 0.005 0.000 0.326 89 R C -1.404 174.929 176.300 0.054 0.000 0.986 89 R CA -0.545 55.586 56.100 0.052 0.000 0.847 89 R CB 1.461 31.796 30.300 0.058 0.000 1.111 89 R HN 0.554 nan 8.270 nan 0.000 0.452 90 V N 3.985 123.919 119.914 0.034 0.000 2.540 90 V HA 0.500 4.623 4.120 0.005 0.000 0.302 90 V C -0.454 175.653 176.094 0.022 0.000 1.035 90 V CA -0.737 61.580 62.300 0.028 0.000 0.873 90 V CB 2.234 34.057 31.823 0.000 0.000 0.992 90 V HN 0.837 nan 8.190 nan 0.000 0.428 91 T N 4.071 118.640 114.554 0.026 0.000 2.786 91 T HA 0.681 5.034 4.350 0.005 0.000 0.283 91 T C 0.221 174.930 174.700 0.015 0.000 0.992 91 T CA -0.187 61.924 62.100 0.019 0.000 0.954 91 T CB 1.546 70.427 68.868 0.021 0.000 0.934 91 T HN 0.953 nan 8.240 nan 0.000 0.440 92 A N 2.707 125.535 122.820 0.012 0.000 2.332 92 A HA 0.487 4.811 4.320 0.005 0.000 0.258 92 A C 1.639 179.233 177.584 0.018 0.000 1.087 92 A CA -0.500 51.547 52.037 0.016 0.000 0.802 92 A CB 0.146 19.156 19.000 0.016 0.000 1.042 92 A HN 0.701 nan 8.150 nan 0.000 0.489 93 V N 1.531 121.459 119.914 0.023 0.000 2.469 93 V HA -0.264 3.859 4.120 0.005 0.000 0.251 93 V C 2.221 178.326 176.094 0.018 0.000 1.064 93 V CA 2.492 64.798 62.300 0.010 0.000 1.066 93 V CB -1.254 30.565 31.823 -0.007 0.000 0.667 93 V HN 1.072 nan 8.190 nan 0.000 0.461 94 N N 0.753 119.472 118.700 0.032 0.000 2.573 94 N HA 0.077 4.820 4.740 0.005 0.000 0.187 94 N C 1.333 176.855 175.510 0.020 0.000 1.107 94 N CA 1.295 54.363 53.050 0.030 0.000 0.918 94 N CB -0.046 38.465 38.487 0.040 0.000 0.966 94 N HN 0.471 nan 8.380 nan 0.000 0.448 95 G N -0.924 107.886 108.800 0.016 0.000 2.213 95 G HA2 -0.293 3.671 3.960 0.005 0.000 0.236 95 G HA3 -0.293 3.671 3.960 0.005 0.000 0.236 95 G C 0.025 174.933 174.900 0.013 0.000 0.991 95 G CA -0.010 45.098 45.100 0.012 0.000 0.629 95 G HN 0.468 nan 8.290 nan 0.000 0.517 96 R N 0.641 121.149 120.500 0.014 0.000 2.531 96 R HA 0.641 4.984 4.340 0.005 0.000 0.273 96 R C -0.251 176.056 176.300 0.011 0.000 1.070 96 R CA 0.294 56.401 56.100 0.012 0.000 1.112 96 R CB 1.087 31.394 30.300 0.012 0.000 1.049 96 R HN 0.216 nan 8.270 nan 0.000 0.508 97 S N -0.127 115.580 115.700 0.012 0.000 2.599 97 S HA 0.853 5.326 4.470 0.005 0.000 0.294 97 S C -1.190 173.417 174.600 0.011 0.000 1.094 97 S CA -0.782 57.425 58.200 0.013 0.000 0.931 97 S CB 2.255 65.465 63.200 0.017 0.000 1.093 97 S HN 0.755 nan 8.310 nan 0.000 0.488 98 A N 0.894 123.721 122.820 0.011 0.000 2.601 98 A HA 0.749 5.072 4.320 0.005 0.000 0.291 98 A C -1.012 176.580 177.584 0.013 0.000 1.075 98 A CA -0.757 51.286 52.037 0.010 0.000 0.671 98 A CB 1.043 20.047 19.000 0.007 0.000 1.277 98 A HN 0.555 nan 8.150 nan 0.000 0.417 99 T N 1.648 116.210 114.554 0.013 0.000 2.767 99 T HA 0.635 4.988 4.350 0.005 0.000 0.284 99 T C -0.265 174.442 174.700 0.011 0.000 0.973 99 T CA 0.051 62.160 62.100 0.015 0.000 0.996 99 T CB 0.142 69.017 68.868 0.012 0.000 0.927 99 T HN 0.461 nan 8.240 nan 0.000 0.456 100 L N 2.151 123.383 121.223 0.015 0.000 2.283 100 L HA 0.625 4.968 4.340 0.005 0.000 0.259 100 L C 0.031 176.917 176.870 0.026 0.000 1.027 100 L CA -1.301 53.550 54.840 0.017 0.000 0.828 100 L CB 1.940 44.000 42.059 0.002 0.000 1.380 100 L HN 0.361 nan 8.230 nan 0.000 0.425 101 K N 0.808 121.224 120.400 0.028 0.000 2.118 101 K HA 0.662 4.985 4.320 0.005 0.000 0.254 101 K C -1.313 175.332 176.600 0.075 0.000 0.961 101 K CA -0.486 55.793 56.287 -0.013 0.000 0.876 101 K CB 1.952 34.424 32.500 -0.048 0.000 1.077 101 K HN 0.390 nan 8.250 nan 0.000 0.440 102 F N -1.813 118.076 119.950 -0.102 0.000 2.613 102 F HA 0.683 5.212 4.527 0.005 0.000 0.314 102 F C -1.348 174.366 175.800 -0.142 0.000 1.075 102 F CA -1.206 56.731 58.000 -0.105 0.000 0.945 102 F CB 1.105 39.958 39.000 -0.245 0.000 1.310 102 F HN 0.098 nan 8.300 nan 0.000 0.467 103 V N 2.078 122.053 119.914 0.102 0.000 2.525 103 V HA 0.387 4.511 4.120 0.005 0.000 0.299 103 V C -1.045 175.210 176.094 0.269 0.000 1.034 103 V CA -0.571 61.745 62.300 0.028 0.000 0.863 103 V CB 1.569 33.380 31.823 -0.020 0.000 0.999 103 V HN 0.941 nan 8.190 nan 0.000 0.423 104 H N 2.547 121.732 119.070 0.192 0.000 2.466 104 H HA 0.673 5.232 4.556 0.005 0.000 0.338 104 H C -0.794 174.490 175.328 -0.074 0.000 1.091 104 H CA -0.770 55.233 56.048 -0.074 0.000 1.207 104 H CB 2.568 32.440 29.762 0.184 0.000 1.466 104 H HN 0.462 nan 8.280 nan 0.000 0.493 105 V N 5.100 124.881 119.914 -0.222 0.000 2.448 105 V HA 0.281 4.405 4.120 0.005 0.000 0.295 105 V C -1.573 174.388 176.094 -0.223 0.000 1.025 105 V CA -0.599 61.661 62.300 -0.066 0.000 0.859 105 V CB 0.636 32.438 31.823 -0.035 0.000 0.988 105 V HN 0.669 nan 8.190 nan 0.000 0.431 106 W N 5.884 127.200 121.300 0.026 0.000 2.587 106 W HA 0.720 5.383 4.660 0.006 0.000 0.324 106 W C 0.054 176.571 176.519 -0.003 0.000 1.040 106 W CA -0.569 56.788 57.345 0.020 0.000 1.222 106 W CB 1.455 31.030 29.460 0.192 0.000 1.381 106 W HN 0.429 nan 8.180 nan 0.000 0.483 107 R N 3.028 123.572 120.500 0.073 0.000 2.476 107 R HA 0.567 4.910 4.340 0.005 0.000 0.305 107 R C -1.456 174.802 176.300 -0.070 0.000 0.965 107 R CA -0.602 55.548 56.100 0.084 0.000 0.867 107 R CB 0.856 31.193 30.300 0.062 0.000 1.176 107 R HN 0.407 nan 8.270 nan 0.000 0.447 108 F N 1.770 121.821 119.950 0.168 0.000 2.432 108 F HA 0.406 4.936 4.527 0.005 0.000 0.329 108 F C 0.262 176.123 175.800 0.100 0.000 1.076 108 F CA -0.300 57.785 58.000 0.141 0.000 1.018 108 F CB 1.827 40.898 39.000 0.118 0.000 1.201 108 F HN 0.353 nan 8.300 nan 0.000 0.489 109 E N 0.951 121.306 120.200 0.260 0.000 2.263 109 E HA 0.214 4.567 4.350 0.005 0.000 0.268 109 E C -0.865 175.841 176.600 0.177 0.000 0.884 109 E CA -0.808 55.699 56.400 0.177 0.000 0.766 109 E CB 1.423 31.191 29.700 0.114 0.000 1.196 109 E HN 0.572 nan 8.360 nan 0.000 0.416 110 N N 1.860 120.643 118.700 0.139 0.000 2.721 110 N HA -0.235 4.508 4.740 0.005 0.000 0.249 110 N C 0.599 176.190 175.510 0.134 0.000 1.072 110 N CA 1.569 54.684 53.050 0.109 0.000 0.710 110 N CB -0.980 37.557 38.487 0.084 0.000 0.993 110 N HN 0.985 nan 8.380 nan 0.000 0.547 111 G N -1.660 107.251 108.800 0.184 0.000 2.162 111 G HA2 -0.355 3.608 3.960 0.005 0.000 0.260 111 G HA3 -0.355 3.608 3.960 0.005 0.000 0.260 111 G C 0.154 175.276 174.900 0.370 0.000 0.976 111 G CA 0.684 45.888 45.100 0.173 0.000 0.655 111 G HN 0.598 nan 8.290 nan 0.000 0.533 112 R N -0.163 120.593 120.500 0.427 0.000 2.740 112 R HA 0.701 5.044 4.340 0.005 0.000 0.282 112 R C 0.140 176.563 176.300 0.205 0.000 0.969 112 R CA -0.231 56.092 56.100 0.370 0.000 0.918 112 R CB 1.716 32.144 30.300 0.212 0.000 1.175 112 R HN 0.488 nan 8.270 nan 0.000 0.464 113 A N 1.990 124.777 122.820 -0.054 0.000 2.396 113 A HA 0.191 4.514 4.320 0.005 0.000 0.279 113 A C 1.223 178.775 177.584 -0.054 0.000 1.165 113 A CA -0.496 51.346 52.037 -0.326 0.000 0.824 113 A CB 0.178 19.080 19.000 -0.163 0.000 1.100 113 A HN 0.698 nan 8.150 nan 0.000 0.516 114 V N 1.252 121.141 119.914 -0.041 0.000 2.788 114 V HA 0.138 4.261 4.120 0.005 0.000 0.251 114 V C 0.849 176.945 176.094 0.005 0.000 1.068 114 V CA 1.517 63.825 62.300 0.014 0.000 1.090 114 V CB -1.276 30.567 31.823 0.034 0.000 0.710 114 V HN 0.991 nan 8.190 nan 0.000 0.467 115 T N -1.761 112.778 114.554 -0.025 0.000 2.909 115 T HA 0.697 5.050 4.350 0.005 0.000 0.299 115 T C -1.330 173.329 174.700 -0.067 0.000 1.073 115 T CA -0.479 61.596 62.100 -0.041 0.000 0.999 115 T CB 2.487 71.316 68.868 -0.065 0.000 1.098 115 T HN 0.429 nan 8.240 nan 0.000 0.477 116 F N 0.705 120.463 119.950 -0.320 0.000 2.581 116 F HA 0.749 5.279 4.527 0.005 0.000 0.311 116 F C -1.007 174.380 175.800 -0.690 0.000 1.113 116 F CA -0.618 57.009 58.000 -0.623 0.000 0.935 116 F CB 1.974 40.487 39.000 -0.813 0.000 1.232 116 F HN 0.961 nan 8.300 nan 0.000 0.445 117 E N 3.952 123.237 120.200 -1.524 0.000 2.321 117 E HA 0.226 4.579 4.350 0.005 0.000 0.278 117 E C -2.280 173.537 176.600 -1.305 0.000 0.902 117 E CA -0.768 54.889 56.400 -1.238 0.000 0.758 117 E CB 1.632 30.914 29.700 -0.698 0.000 1.213 117 E HN 0.601 nan 8.360 nan 0.000 0.426 118 D N 2.304 122.041 120.400 -1.105 0.000 2.303 118 D HA 0.237 4.880 4.640 0.005 0.000 0.236 118 D C -1.252 174.900 176.300 -0.247 0.000 1.068 118 D CA -0.195 53.547 54.000 -0.429 0.000 0.830 118 D CB 0.601 41.239 40.800 -0.271 0.000 1.109 118 D HN 0.457 nan 8.370 nan 0.000 0.496 119 H N 4.249 123.342 119.070 0.038 0.000 2.481 119 H HA 0.478 5.037 4.556 0.005 0.000 0.333 119 H C -0.388 175.049 175.328 0.181 0.000 1.066 119 H CA -0.500 55.531 56.048 -0.029 0.000 1.209 119 H CB 1.112 30.826 29.762 -0.080 0.000 1.445 119 H HN 0.389 nan 8.280 nan 0.000 0.488 120 F N -0.801 119.201 119.950 0.088 0.000 2.858 120 F HA 0.167 4.697 4.527 0.004 0.000 0.319 120 F C -0.944 174.879 175.800 0.039 0.000 1.166 120 F CA -1.324 56.715 58.000 0.065 0.000 0.899 120 F CB 0.796 39.848 39.000 0.087 0.000 1.332 120 F HN 0.175 nan 8.300 nan 0.000 0.461 121 D N 1.693 122.256 120.400 0.271 0.000 2.367 121 D HA 0.145 4.788 4.640 0.005 0.000 0.255 121 D C 1.332 177.757 176.300 0.208 0.000 1.300 121 D CA 0.788 54.874 54.000 0.144 0.000 0.959 121 D CB 1.131 42.002 40.800 0.119 0.000 1.064 121 D HN 0.762 nan 8.370 nan 0.000 0.509 122 T N 1.064 115.635 114.554 0.029 0.000 2.821 122 T HA -0.095 4.258 4.350 0.005 0.000 0.267 122 T C 1.936 176.676 174.700 0.066 0.000 1.046 122 T CA 0.845 62.971 62.100 0.044 0.000 1.139 122 T CB -0.130 68.668 68.868 -0.118 0.000 0.871 122 T HN 0.273 nan 8.240 nan 0.000 0.454 123 A N 1.963 124.806 122.820 0.037 0.000 1.908 123 A HA -0.045 4.278 4.320 0.005 0.000 0.218 123 A C 1.664 179.270 177.584 0.037 0.000 1.181 123 A CA 0.951 53.008 52.037 0.032 0.000 0.627 123 A CB -0.387 18.627 19.000 0.023 0.000 0.818 123 A HN 0.524 nan 8.150 nan 0.000 0.445 127 R N 1.579 122.062 120.500 -0.028 0.000 2.105 127 R HA -0.189 4.154 4.340 0.005 0.000 0.239 127 R C 2.214 178.505 176.300 -0.014 0.000 1.135 127 R CA 1.962 58.059 56.100 -0.005 0.000 0.967 127 R CB -0.039 30.266 30.300 0.008 0.000 0.861 127 R HN 0.312 nan 8.270 nan 0.000 0.442 128 L N 1.205 122.410 121.223 -0.030 0.000 2.044 128 L HA -0.060 4.284 4.340 0.005 0.000 0.205 128 L C 2.069 178.918 176.870 -0.034 0.000 1.075 128 L CA 1.645 56.470 54.840 -0.026 0.000 0.747 128 L CB -0.239 41.803 42.059 -0.028 0.000 0.903 128 L HN 0.382 nan 8.230 nan 0.000 0.435 129 I N -4.484 116.032 120.570 -0.090 0.000 3.603 129 I HA 0.095 4.268 4.170 0.005 0.000 0.297 129 I C 1.242 177.353 176.117 -0.009 0.000 1.269 129 I CA 0.075 61.325 61.300 -0.083 0.000 1.361 129 I CB -0.663 37.217 38.000 -0.200 0.000 1.063 129 I HN 0.123 nan 8.210 nan 0.000 0.448 130 T N 1.762 116.317 114.554 0.001 0.000 2.748 130 T HA 0.468 4.821 4.350 0.005 0.000 0.304 130 T C 0.823 175.585 174.700 0.103 0.000 1.041 130 T CA 0.212 62.389 62.100 0.127 0.000 1.033 130 T CB 0.666 69.609 68.868 0.125 0.000 0.995 130 T HN 0.474 nan 8.240 nan 0.000 0.536 131 A N 0.000 122.886 122.820 0.109 0.000 2.254 131 A HA 0.000 4.323 4.320 0.005 0.000 0.244 131 A CA 0.000 52.081 52.037 0.074 0.000 0.836 131 A CB 0.000 19.038 19.000 0.063 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486