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 3cae_1_F DATA FIRST_RESID 17 DATA SEQUENCE MGLEDKVSKQ LESKGIKFEY EEWKVPYSNN QQNYSSHTYT PDFLLPNGIF DATA SEQUENCE VETKGLWESD DRKKHLLIRE QHPELDIRIV FSSSRTKLYK GSPTSYGEFC DATA SEQUENCE EKHGIKFADK LIPAEWIKEP KKEVPFDRLK RK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.319 176.300 0.031 0.000 1.140 17 M CA 0.000 55.321 55.300 0.035 0.000 0.988 17 M CB 0.000 32.618 32.600 0.031 0.000 1.302 18 G N 1.067 109.879 108.800 0.020 0.000 2.545 18 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 18 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 18 G C 1.130 176.038 174.900 0.013 0.000 1.218 18 G CA 1.331 46.439 45.100 0.014 0.000 0.787 18 G HN 0.538 nan 8.290 nan 0.000 0.571 19 L N 0.931 122.161 121.223 0.011 0.000 2.043 19 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 19 L C 2.751 179.627 176.870 0.011 0.000 1.075 19 L CA 2.176 57.019 54.840 0.006 0.000 0.752 19 L CB -0.749 41.312 42.059 0.003 0.000 0.891 19 L HN 0.430 nan 8.230 nan 0.000 0.432 20 E N -1.054 119.164 120.200 0.031 0.000 2.051 20 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 20 E C 1.888 178.516 176.600 0.046 0.000 0.991 20 E CA 1.378 57.814 56.400 0.060 0.000 0.799 20 E CB -0.290 29.478 29.700 0.114 0.000 0.748 20 E HN 0.622 nan 8.360 nan 0.000 0.449 21 D N 0.995 121.415 120.400 0.035 0.000 2.117 21 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 21 D C 1.689 177.987 176.300 -0.004 0.000 0.987 21 D CA 1.048 55.054 54.000 0.011 0.000 0.829 21 D CB 0.156 40.963 40.800 0.011 0.000 0.961 21 D HN 0.037 nan 8.370 nan 0.000 0.460 22 K N 0.069 120.467 120.400 -0.004 0.000 2.097 22 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 22 K C 2.240 178.825 176.600 -0.024 0.000 1.049 22 K CA 0.646 56.926 56.287 -0.011 0.000 0.933 22 K CB 0.192 32.687 32.500 -0.009 0.000 0.717 22 K HN 0.071 nan 8.250 nan 0.000 0.442 23 V N 1.260 121.154 119.914 -0.034 0.000 2.488 23 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 23 V C 2.367 178.391 176.094 -0.116 0.000 1.046 23 V CA 2.038 64.296 62.300 -0.070 0.000 1.053 23 V CB -0.149 31.630 31.823 -0.074 0.000 0.679 23 V HN 0.410 nan 8.190 nan 0.000 0.458 24 S N -0.053 115.594 115.700 -0.087 0.000 2.406 24 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 24 S C 1.914 176.523 174.600 0.015 0.000 1.020 24 S CA 1.083 59.235 58.200 -0.080 0.000 0.965 24 S CB -0.339 62.842 63.200 -0.032 0.000 0.798 24 S HN 0.591 nan 8.310 nan 0.000 0.488 25 K N 1.030 121.429 120.400 -0.001 0.000 2.155 25 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 25 K C 2.574 179.185 176.600 0.019 0.000 1.052 25 K CA 1.104 57.401 56.287 0.017 0.000 0.948 25 K CB -0.219 32.282 32.500 0.002 0.000 0.728 25 K HN 0.533 nan 8.250 nan 0.000 0.448 26 Q N 1.471 121.267 119.800 -0.007 0.000 2.030 26 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 26 Q C 2.105 178.109 176.000 0.007 0.000 0.986 26 Q CA 1.426 57.224 55.803 -0.010 0.000 0.843 26 Q CB -0.133 28.585 28.738 -0.033 0.000 0.904 26 Q HN 0.305 nan 8.270 nan 0.000 0.420 27 L N 0.587 121.802 121.223 -0.013 0.000 1.970 27 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 27 L C 2.531 179.510 176.870 0.182 0.000 1.071 27 L CA 1.922 56.793 54.840 0.052 0.000 0.751 27 L CB -0.594 41.386 42.059 -0.133 0.000 0.889 27 L HN 0.307 nan 8.230 nan 0.000 0.432 28 E N -0.170 120.171 120.200 0.235 0.000 2.130 28 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 28 E C 2.187 178.835 176.600 0.079 0.000 0.998 28 E CA 1.583 58.079 56.400 0.160 0.000 0.806 28 E CB -0.181 29.590 29.700 0.118 0.000 0.738 28 E HN 0.514 nan 8.360 nan 0.000 0.459 29 S N 0.456 116.191 115.700 0.058 0.000 2.507 29 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 29 S C 1.518 176.138 174.600 0.033 0.000 0.988 29 S CA 0.828 59.048 58.200 0.034 0.000 0.944 29 S CB 0.060 63.273 63.200 0.021 0.000 0.762 29 S HN 0.128 nan 8.310 nan 0.000 0.526 30 K N -0.061 120.368 120.400 0.048 0.000 2.373 30 K HA 0.328 4.648 4.320 -0.001 0.000 0.200 30 K C 0.936 177.567 176.600 0.051 0.000 1.054 30 K CA 0.321 56.634 56.287 0.043 0.000 1.065 30 K CB 0.461 32.986 32.500 0.041 0.000 0.886 30 K HN 0.405 nan 8.250 nan 0.000 0.546 31 G N 2.462 111.300 108.800 0.063 0.000 2.225 31 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.264 31 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.264 31 G C -0.055 174.889 174.900 0.073 0.000 1.060 31 G CA -0.329 44.803 45.100 0.053 0.000 0.833 31 G HN 0.136 nan 8.290 nan 0.000 0.498 32 I N 0.397 121.049 120.570 0.137 0.000 2.436 32 I HA 0.141 4.311 4.170 -0.001 0.000 0.289 32 I C 1.093 177.322 176.117 0.186 0.000 1.083 32 I CA -0.187 61.223 61.300 0.183 0.000 1.372 32 I CB 1.126 39.278 38.000 0.254 0.000 1.408 32 I HN 0.171 nan 8.210 nan 0.000 0.516 33 K N 8.351 128.806 120.400 0.093 0.000 2.110 33 K HA 0.157 4.476 4.320 -0.001 0.000 0.260 33 K C -0.551 176.092 176.600 0.072 0.000 1.126 33 K CA -0.204 56.087 56.287 0.007 0.000 1.005 33 K CB -0.135 32.368 32.500 0.006 0.000 1.336 33 K HN 0.444 nan 8.250 nan 0.000 0.369 34 F N -0.077 119.901 119.950 0.048 0.000 2.572 34 F HA 0.537 5.064 4.527 -0.000 0.000 0.342 34 F C -0.423 175.433 175.800 0.094 0.000 1.064 34 F CA -1.193 56.849 58.000 0.070 0.000 1.008 34 F CB 0.814 39.855 39.000 0.068 0.000 1.303 34 F HN 0.118 nan 8.300 nan 0.000 0.492 35 E N 0.483 120.916 120.200 0.389 0.000 2.183 35 E HA 0.204 4.554 4.350 -0.001 0.000 0.271 35 E C -2.078 174.818 176.600 0.494 0.000 0.919 35 E CA -0.888 55.682 56.400 0.283 0.000 0.781 35 E CB 2.245 32.104 29.700 0.265 0.000 1.140 35 E HN 0.686 nan 8.360 nan 0.000 0.402 36 Y N 2.249 122.680 120.300 0.218 0.000 2.331 36 Y HA 0.103 4.652 4.550 -0.001 0.000 0.338 36 Y C -0.173 175.781 175.900 0.091 0.000 0.976 36 Y CA -0.781 57.464 58.100 0.241 0.000 1.137 36 Y CB 0.615 39.240 38.460 0.276 0.000 1.172 36 Y HN 0.615 nan 8.280 nan 0.000 0.478 37 E N 3.585 123.576 120.200 -0.348 0.000 2.103 37 E HA -0.338 4.011 4.350 -0.001 0.000 0.186 37 E C 0.294 176.738 176.600 -0.260 0.000 1.392 37 E CA 0.935 57.104 56.400 -0.385 0.000 0.691 37 E CB -0.351 28.940 29.700 -0.682 0.000 1.068 37 E HN 0.760 nan 8.360 nan 0.000 0.328 38 E N -0.297 119.791 120.200 -0.187 0.000 2.244 38 E HA 0.078 4.428 4.350 -0.001 0.000 0.196 38 E C -0.284 175.971 176.600 -0.573 0.000 0.939 38 E CA 0.831 56.992 56.400 -0.399 0.000 0.884 38 E CB 0.418 29.856 29.700 -0.437 0.000 0.850 38 E HN 0.372 nan 8.360 nan 0.000 0.481 39 W N 1.301 122.597 121.300 -0.007 0.000 2.606 39 W HA 0.488 5.148 4.660 -0.001 0.000 0.332 39 W C -0.451 176.066 176.519 -0.002 0.000 1.052 39 W CA -0.945 56.400 57.345 0.000 0.000 1.223 39 W CB 1.318 30.784 29.460 0.010 0.000 1.383 39 W HN -0.348 nan 8.180 nan 0.000 0.524 40 K N 2.496 123.070 120.400 0.290 0.000 2.281 40 K HA 0.414 4.734 4.320 -0.001 0.000 0.272 40 K C -0.822 175.884 176.600 0.177 0.000 1.048 40 K CA -0.809 55.583 56.287 0.175 0.000 0.898 40 K CB 1.637 34.210 32.500 0.121 0.000 1.128 40 K HN 0.198 nan 8.250 nan 0.000 0.460 41 V N 5.538 125.536 119.914 0.141 0.000 2.389 41 V HA 0.130 4.249 4.120 -0.001 0.000 0.264 41 V C -1.847 174.348 176.094 0.168 0.000 1.049 41 V CA -1.439 60.933 62.300 0.119 0.000 0.932 41 V CB 0.203 32.069 31.823 0.073 0.000 1.011 41 V HN 0.646 nan 8.190 nan 0.000 0.475 42 P HA 0.573 nan 4.420 nan 0.000 0.278 42 P C -1.089 176.359 177.300 0.247 0.000 1.238 42 P CA -0.187 63.011 63.100 0.164 0.000 0.794 42 P CB 0.543 32.291 31.700 0.081 0.000 0.955 43 Y N -2.200 118.106 120.300 0.010 0.000 2.818 43 Y HA 0.645 5.194 4.550 -0.001 0.000 0.341 43 Y C -1.591 174.312 175.900 0.004 0.000 1.283 43 Y CA -1.205 56.898 58.100 0.005 0.000 1.075 43 Y CB 0.578 39.041 38.460 0.005 0.000 1.370 43 Y HN 0.340 nan 8.280 nan 0.000 0.448 44 S N 1.972 117.570 115.700 -0.170 0.000 2.659 44 S HA 0.376 4.845 4.470 -0.001 0.000 0.312 44 S C -1.485 173.037 174.600 -0.129 0.000 1.114 44 S CA -0.827 57.211 58.200 -0.271 0.000 1.063 44 S CB 1.314 64.453 63.200 -0.102 0.000 0.996 44 S HN 0.849 nan 8.310 nan 0.000 0.478 45 N N 3.234 121.788 118.700 -0.243 0.000 2.514 45 N HA 0.143 4.882 4.740 -0.001 0.000 0.277 45 N C -0.879 174.629 175.510 -0.002 0.000 1.126 45 N CA -0.109 52.946 53.050 0.008 0.000 0.978 45 N CB 0.800 39.296 38.487 0.014 0.000 1.106 45 N HN 0.913 nan 8.380 nan 0.000 0.461 46 N N 1.937 120.659 118.700 0.037 0.000 2.319 46 N HA 0.279 5.018 4.740 -0.001 0.000 0.305 46 N C -1.247 174.279 175.510 0.026 0.000 1.103 46 N CA -0.289 52.772 53.050 0.019 0.000 0.815 46 N CB 1.703 40.202 38.487 0.019 0.000 1.288 46 N HN 0.452 nan 8.380 nan 0.000 0.493 47 Q N 0.352 120.163 119.800 0.018 0.000 2.495 47 Q HA 0.474 4.813 4.340 -0.001 0.000 0.283 47 Q C -1.205 174.811 176.000 0.026 0.000 1.097 47 Q CA -0.705 55.117 55.803 0.031 0.000 0.836 47 Q CB 1.255 30.012 28.738 0.032 0.000 1.426 47 Q HN 0.644 nan 8.270 nan 0.000 0.459 48 Q N -0.190 119.640 119.800 0.051 0.000 2.310 48 Q HA 0.510 4.849 4.340 -0.001 0.000 0.270 48 Q C -1.151 174.886 176.000 0.062 0.000 1.025 48 Q CA -0.321 55.491 55.803 0.015 0.000 0.772 48 Q CB 0.966 29.704 28.738 0.001 0.000 1.253 48 Q HN 0.437 nan 8.270 nan 0.000 0.450 49 N N 1.338 120.031 118.700 -0.011 0.000 2.483 49 N HA 0.397 5.136 4.740 -0.001 0.000 0.269 49 N C -1.142 174.345 175.510 -0.038 0.000 1.209 49 N CA -0.360 52.714 53.050 0.041 0.000 0.969 49 N CB 0.641 39.130 38.487 0.003 0.000 1.173 49 N HN 0.441 nan 8.380 nan 0.000 0.475 50 Y N 0.163 120.460 120.300 -0.006 0.000 2.327 50 Y HA 0.237 4.786 4.550 -0.001 0.000 0.325 50 Y C -0.517 175.362 175.900 -0.035 0.000 0.999 50 Y CA -0.613 57.483 58.100 -0.006 0.000 1.195 50 Y CB 1.578 40.034 38.460 -0.007 0.000 1.132 50 Y HN 0.378 nan 8.280 nan 0.000 0.455 51 S N 2.305 118.021 115.700 0.026 0.000 2.438 51 S HA 0.334 4.804 4.470 -0.001 0.000 0.293 51 S C -0.291 174.171 174.600 -0.229 0.000 1.141 51 S CA -0.890 57.226 58.200 -0.141 0.000 1.080 51 S CB 0.542 63.595 63.200 -0.245 0.000 0.978 51 S HN 0.652 nan 8.310 nan 0.000 0.479 52 S N 3.281 118.871 115.700 -0.184 0.000 2.562 52 S HA 0.439 4.909 4.470 -0.001 0.000 0.281 52 S C -0.470 173.973 174.600 -0.262 0.000 1.333 52 S CA -0.278 57.858 58.200 -0.106 0.000 1.052 52 S CB 0.287 63.464 63.200 -0.039 0.000 0.884 52 S HN 0.809 nan 8.310 nan 0.000 0.506 53 H N -0.437 118.672 119.070 0.066 0.000 2.960 53 H HA 0.733 5.288 4.556 -0.001 0.000 0.338 53 H C -0.536 174.837 175.328 0.075 0.000 1.261 53 H CA -0.766 55.319 56.048 0.062 0.000 1.136 53 H CB 2.250 32.045 29.762 0.055 0.000 1.875 53 H HN 0.907 nan 8.280 nan 0.000 0.550 54 T N -1.265 113.439 114.554 0.251 0.000 2.916 54 T HA 0.387 4.737 4.350 -0.001 0.000 0.305 54 T C -1.851 172.965 174.700 0.193 0.000 1.119 54 T CA -0.898 61.305 62.100 0.171 0.000 1.008 54 T CB 1.615 70.548 68.868 0.109 0.000 1.129 54 T HN 0.517 nan 8.240 nan 0.000 0.480 55 Y N 1.512 121.825 120.300 0.022 0.000 2.338 55 Y HA 0.579 5.128 4.550 -0.001 0.000 0.333 55 Y C -0.732 175.174 175.900 0.009 0.000 0.968 55 Y CA -0.887 57.218 58.100 0.008 0.000 1.123 55 Y CB 1.741 40.194 38.460 -0.012 0.000 1.165 55 Y HN 0.881 nan 8.280 nan 0.000 0.452 56 T N 8.379 122.675 114.554 -0.429 0.000 2.738 56 T HA 0.392 4.741 4.350 -0.001 0.000 0.298 56 T C -2.615 171.662 174.700 -0.705 0.000 0.962 56 T CA -1.425 60.403 62.100 -0.453 0.000 0.972 56 T CB 0.795 69.553 68.868 -0.183 0.000 0.928 56 T HN 0.446 nan 8.240 nan 0.000 0.474 57 P HA 0.180 nan 4.420 nan 0.000 0.272 57 P C 0.662 177.890 177.300 -0.121 0.000 1.230 57 P CA -0.411 62.493 63.100 -0.327 0.000 0.788 57 P CB 0.720 32.469 31.700 0.081 0.000 0.949 58 D N 0.225 120.621 120.400 -0.005 0.000 2.091 58 D HA -0.010 4.629 4.640 -0.001 0.000 0.199 58 D C 0.355 176.417 176.300 -0.398 0.000 0.980 58 D CA 1.707 55.614 54.000 -0.155 0.000 0.831 58 D CB -0.014 40.816 40.800 0.049 0.000 0.987 58 D HN 0.270 nan 8.370 nan 0.000 0.460 59 F N -0.688 119.274 119.950 0.021 0.000 2.593 59 F HA 0.457 4.983 4.527 -0.001 0.000 0.320 59 F C -0.380 175.367 175.800 -0.088 0.000 1.060 59 F CA -1.170 56.819 58.000 -0.017 0.000 0.940 59 F CB 1.606 40.609 39.000 0.005 0.000 1.268 59 F HN -0.329 nan 8.300 nan 0.000 0.475 60 L N 3.536 124.768 121.223 0.015 0.000 2.485 60 L HA 0.533 4.873 4.340 -0.001 0.000 0.260 60 L C -1.172 175.624 176.870 -0.123 0.000 0.998 60 L CA -0.389 54.288 54.840 -0.272 0.000 0.883 60 L CB 0.578 42.333 42.059 -0.507 0.000 1.196 60 L HN 0.501 nan 8.230 nan 0.000 0.443 61 L N 5.175 126.359 121.223 -0.065 0.000 2.476 61 L HA 0.281 4.620 4.340 -0.001 0.000 0.264 61 L C -1.108 175.744 176.870 -0.028 0.000 1.224 61 L CA -1.378 53.456 54.840 -0.010 0.000 0.821 61 L CB -0.168 41.910 42.059 0.033 0.000 1.101 61 L HN 0.401 nan 8.230 nan 0.000 0.488 62 P HA -0.129 nan 4.420 nan 0.000 0.221 62 P C 0.612 177.923 177.300 0.019 0.000 1.145 62 P CA 1.081 64.189 63.100 0.013 0.000 0.795 62 P CB -0.031 31.679 31.700 0.018 0.000 0.775 63 N N -1.745 116.964 118.700 0.016 0.000 2.398 63 N HA 0.089 4.828 4.740 -0.001 0.000 0.188 63 N C 1.315 176.832 175.510 0.012 0.000 1.122 63 N CA 0.950 54.012 53.050 0.020 0.000 0.866 63 N CB -0.606 37.897 38.487 0.026 0.000 0.970 63 N HN 0.209 nan 8.380 nan 0.000 0.462 64 G N 0.149 108.943 108.800 -0.011 0.000 2.339 64 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.209 64 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.209 64 G C -0.057 174.839 174.900 -0.007 0.000 1.015 64 G CA -0.105 44.984 45.100 -0.017 0.000 0.635 64 G HN 0.306 nan 8.290 nan 0.000 0.499 65 I N 1.990 122.567 120.570 0.012 0.000 2.826 65 I HA 0.181 4.350 4.170 -0.001 0.000 0.295 65 I C 0.150 176.298 176.117 0.052 0.000 1.213 65 I CA 0.409 61.742 61.300 0.054 0.000 1.436 65 I CB 0.086 38.082 38.000 -0.007 0.000 1.348 65 I HN 0.024 nan 8.210 nan 0.000 0.570 66 F N 5.870 125.829 119.950 0.014 0.000 2.415 66 F HA 0.433 4.960 4.527 -0.001 0.000 0.348 66 F C 0.173 176.035 175.800 0.104 0.000 1.119 66 F CA -0.550 57.487 58.000 0.063 0.000 1.069 66 F CB 1.307 40.328 39.000 0.034 0.000 1.124 66 F HN 0.015 nan 8.300 nan 0.000 0.472 67 V N 2.520 122.620 119.914 0.309 0.000 2.513 67 V HA 0.530 4.649 4.120 -0.001 0.000 0.299 67 V C -0.699 175.607 176.094 0.353 0.000 1.035 67 V CA -0.796 61.693 62.300 0.316 0.000 0.889 67 V CB 1.833 33.827 31.823 0.286 0.000 0.988 67 V HN 0.626 nan 8.190 nan 0.000 0.440 68 E N 2.819 123.186 120.200 0.278 0.000 2.216 68 E HA 0.484 4.833 4.350 -0.001 0.000 0.260 68 E C -0.189 176.476 176.600 0.109 0.000 0.880 68 E CA -0.427 56.120 56.400 0.244 0.000 0.765 68 E CB 1.604 31.483 29.700 0.299 0.000 1.174 68 E HN 0.859 nan 8.360 nan 0.000 0.417 69 T N 1.851 116.496 114.554 0.151 0.000 2.899 69 T HA 0.631 4.980 4.350 -0.001 0.000 0.295 69 T C -0.114 174.557 174.700 -0.048 0.000 1.033 69 T CA -0.679 61.449 62.100 0.047 0.000 1.084 69 T CB 1.043 69.999 68.868 0.148 0.000 0.979 69 T HN 0.320 nan 8.240 nan 0.000 0.532 70 K N 0.539 120.852 120.400 -0.144 0.000 2.561 70 K HA 0.598 4.918 4.320 -0.001 0.000 0.254 70 K C 0.268 176.868 176.600 0.001 0.000 0.942 70 K CA -0.168 56.026 56.287 -0.154 0.000 0.818 70 K CB 1.479 33.666 32.500 -0.522 0.000 1.306 70 K HN 0.772 nan 8.250 nan 0.000 0.435 71 G N 2.273 111.132 108.800 0.098 0.000 2.543 71 G HA2 0.172 4.131 3.960 -0.001 0.000 0.221 71 G HA3 0.172 4.131 3.960 -0.001 0.000 0.221 71 G C -0.481 174.593 174.900 0.289 0.000 1.902 71 G CA 0.009 45.219 45.100 0.184 0.000 0.838 71 G HN 0.491 nan 8.290 nan 0.000 0.650 72 L N -0.934 120.440 121.223 0.251 0.000 2.473 72 L HA 0.538 4.877 4.340 -0.001 0.000 0.268 72 L C -1.070 175.983 176.870 0.305 0.000 1.215 72 L CA -0.438 54.589 54.840 0.310 0.000 0.823 72 L CB 0.936 43.121 42.059 0.208 0.000 1.099 72 L HN 0.406 nan 8.230 nan 0.000 0.483 73 W N 4.688 125.955 121.300 -0.055 0.000 1.824 73 W HA 0.340 4.999 4.660 -0.001 0.000 0.304 73 W C -0.762 175.612 176.519 -0.242 0.000 1.021 73 W CA -0.535 56.642 57.345 -0.280 0.000 1.088 73 W CB 0.355 29.437 29.460 -0.629 0.000 1.089 73 W HN 0.646 nan 8.180 nan 0.000 0.296 74 E N 0.795 120.943 120.200 -0.086 0.000 2.369 74 E HA 0.098 4.447 4.350 -0.001 0.000 0.255 74 E C 1.188 177.570 176.600 -0.363 0.000 1.172 74 E CA 0.086 56.398 56.400 -0.147 0.000 0.932 74 E CB 1.258 30.919 29.700 -0.065 0.000 1.040 74 E HN 0.112 nan 8.360 nan 0.000 0.454 75 S N 0.996 116.510 115.700 -0.311 0.000 2.400 75 S HA -0.217 4.253 4.470 -0.001 0.000 0.234 75 S C 1.152 175.547 174.600 -0.341 0.000 1.049 75 S CA 2.021 60.001 58.200 -0.367 0.000 1.039 75 S CB -0.370 62.667 63.200 -0.272 0.000 0.856 75 S HN 0.470 nan 8.310 nan 0.000 0.465 76 D N 0.551 120.793 120.400 -0.263 0.000 2.084 76 D HA -0.121 4.519 4.640 -0.001 0.000 0.194 76 D C 1.648 177.797 176.300 -0.251 0.000 0.990 76 D CA 1.059 54.932 54.000 -0.212 0.000 0.826 76 D CB -0.747 39.963 40.800 -0.149 0.000 0.971 76 D HN 0.394 nan 8.370 nan 0.000 0.453 77 D N 0.644 120.860 120.400 -0.307 0.000 2.178 77 D HA -0.065 4.574 4.640 -0.001 0.000 0.202 77 D C 2.140 178.138 176.300 -0.504 0.000 0.974 77 D CA 0.400 54.213 54.000 -0.311 0.000 0.841 77 D CB 0.178 40.851 40.800 -0.212 0.000 0.953 77 D HN 0.117 nan 8.370 nan 0.000 0.478 78 R N 0.474 120.464 120.500 -0.851 0.000 2.070 78 R HA -0.068 4.272 4.340 -0.001 0.000 0.233 78 R C 2.418 178.522 176.300 -0.327 0.000 1.137 78 R CA 0.849 56.372 56.100 -0.962 0.000 0.945 78 R CB -0.141 29.432 30.300 -1.211 0.000 0.845 78 R HN 0.147 nan 8.270 nan 0.000 0.430 79 K N 1.028 121.275 120.400 -0.255 0.000 2.020 79 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 79 K C 2.171 178.728 176.600 -0.071 0.000 1.050 79 K CA 1.500 57.723 56.287 -0.106 0.000 0.929 79 K CB -0.172 32.259 32.500 -0.115 0.000 0.714 79 K HN 0.068 nan 8.250 nan 0.000 0.443 80 K N 0.282 120.609 120.400 -0.122 0.000 2.113 80 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 80 K C 2.217 178.744 176.600 -0.122 0.000 1.047 80 K CA 1.574 57.783 56.287 -0.129 0.000 0.928 80 K CB -0.198 32.196 32.500 -0.176 0.000 0.716 80 K HN 0.287 nan 8.250 nan 0.000 0.446 81 H N 0.901 119.878 119.070 -0.155 0.000 2.321 81 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 81 H C 2.101 177.433 175.328 0.007 0.000 1.087 81 H CA 1.787 57.790 56.048 -0.076 0.000 1.319 81 H CB -0.152 29.669 29.762 0.099 0.000 1.379 81 H HN 0.201 nan 8.280 nan 0.000 0.501 82 L N 0.326 121.687 121.223 0.230 0.000 2.083 82 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 82 L C 3.015 179.929 176.870 0.074 0.000 1.083 82 L CA 0.673 55.635 54.840 0.203 0.000 0.752 82 L CB -0.431 41.758 42.059 0.215 0.000 0.899 82 L HN 0.250 nan 8.230 nan 0.000 0.433 83 L N 0.022 121.260 121.223 0.025 0.000 1.970 83 L HA -0.279 4.060 4.340 -0.001 0.000 0.212 83 L C 2.549 179.416 176.870 -0.004 0.000 1.071 83 L CA 1.728 56.572 54.840 0.006 0.000 0.751 83 L CB -0.178 41.873 42.059 -0.014 0.000 0.889 83 L HN 0.158 nan 8.230 nan 0.000 0.432 84 I N -0.599 119.941 120.570 -0.050 0.000 2.248 84 I HA -0.373 3.797 4.170 -0.001 0.000 0.248 84 I C 2.749 178.856 176.117 -0.017 0.000 1.107 84 I CA 1.320 62.599 61.300 -0.035 0.000 1.373 84 I CB -0.454 37.455 38.000 -0.152 0.000 1.055 84 I HN 0.294 nan 8.210 nan 0.000 0.418 85 R N 1.087 121.553 120.500 -0.056 0.000 2.073 85 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 85 R C 2.192 178.502 176.300 0.017 0.000 1.134 85 R CA 1.832 57.926 56.100 -0.009 0.000 0.952 85 R CB -0.106 30.227 30.300 0.054 0.000 0.850 85 R HN 0.448 nan 8.270 nan 0.000 0.433 86 E N 0.280 120.491 120.200 0.018 0.000 2.017 86 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 86 E C 2.173 178.760 176.600 -0.021 0.000 0.997 86 E CA 1.463 57.867 56.400 0.006 0.000 0.804 86 E CB -0.175 29.532 29.700 0.013 0.000 0.757 86 E HN 0.490 nan 8.360 nan 0.000 0.448 87 Q N -0.229 119.553 119.800 -0.031 0.000 2.226 87 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 87 Q C 0.503 176.335 176.000 -0.280 0.000 0.975 87 Q CA 0.779 56.510 55.803 -0.120 0.000 0.866 87 Q CB 0.162 28.850 28.738 -0.083 0.000 0.915 87 Q HN 0.338 nan 8.270 nan 0.000 0.440 88 H N -0.372 118.674 119.070 -0.040 0.000 2.336 88 H HA 0.143 4.699 4.556 -0.001 0.000 0.230 88 H C -1.755 173.534 175.328 -0.066 0.000 1.426 88 H CA -1.699 54.312 56.048 -0.061 0.000 1.359 88 H CB 1.145 30.853 29.762 -0.090 0.000 1.555 88 H HN 0.142 nan 8.280 nan 0.000 0.512 89 P HA -0.141 nan 4.420 nan 0.000 0.221 89 P C 1.258 178.564 177.300 0.010 0.000 1.150 89 P CA 0.920 64.027 63.100 0.011 0.000 0.800 89 P CB 0.448 32.145 31.700 -0.005 0.000 0.787 90 E N 0.456 120.667 120.200 0.019 0.000 2.516 90 E HA -0.058 4.292 4.350 -0.001 0.000 0.199 90 E C 0.348 176.934 176.600 -0.024 0.000 1.069 90 E CA 0.293 56.695 56.400 0.004 0.000 0.876 90 E CB -0.585 29.123 29.700 0.012 0.000 0.843 90 E HN 0.349 nan 8.360 nan 0.000 0.530 91 L N 1.881 123.077 121.223 -0.046 0.000 2.296 91 L HA 0.297 4.637 4.340 -0.001 0.000 0.286 91 L C -0.059 176.764 176.870 -0.079 0.000 1.023 91 L CA -0.800 53.961 54.840 -0.132 0.000 0.812 91 L CB 1.484 43.354 42.059 -0.316 0.000 1.223 91 L HN -0.143 nan 8.230 nan 0.000 0.421 92 D N 5.144 125.534 120.400 -0.016 0.000 2.411 92 D HA 0.350 4.989 4.640 -0.001 0.000 0.225 92 D C -0.582 175.765 176.300 0.077 0.000 1.156 92 D CA -0.039 53.974 54.000 0.022 0.000 0.874 92 D CB 0.618 41.436 40.800 0.030 0.000 1.034 92 D HN 0.297 nan 8.370 nan 0.000 0.502 93 I N 4.618 125.220 120.570 0.054 0.000 2.411 93 I HA 0.318 4.487 4.170 -0.001 0.000 0.284 93 I C 0.548 176.761 176.117 0.160 0.000 1.012 93 I CA -0.693 60.690 61.300 0.139 0.000 1.119 93 I CB 1.340 39.400 38.000 0.101 0.000 1.261 93 I HN 0.041 nan 8.210 nan 0.000 0.448 94 R N 5.900 126.452 120.500 0.086 0.000 2.782 94 R HA 0.791 5.131 4.340 -0.001 0.000 0.258 94 R C -0.843 175.553 176.300 0.161 0.000 1.055 94 R CA -0.984 55.128 56.100 0.019 0.000 1.065 94 R CB 2.190 32.199 30.300 -0.485 0.000 1.172 94 R HN 0.449 nan 8.270 nan 0.000 0.510 95 I N 0.597 121.266 120.570 0.165 0.000 2.509 95 I HA 0.305 4.475 4.170 -0.001 0.000 0.293 95 I C -0.750 175.387 176.117 0.034 0.000 1.020 95 I CA -1.069 60.186 61.300 -0.075 0.000 1.088 95 I CB 2.400 40.019 38.000 -0.635 0.000 1.267 95 I HN 0.154 nan 8.210 nan 0.000 0.430 96 V N 6.383 126.241 119.914 -0.094 0.000 2.293 96 V HA 0.356 4.476 4.120 -0.001 0.000 0.275 96 V C -0.366 175.664 176.094 -0.108 0.000 1.021 96 V CA -0.376 61.920 62.300 -0.006 0.000 0.815 96 V CB 0.610 32.419 31.823 -0.023 0.000 1.025 96 V HN 0.367 nan 8.190 nan 0.000 0.448 97 F N 2.109 122.088 119.950 0.048 0.000 2.382 97 F HA 0.286 4.812 4.527 -0.001 0.000 0.331 97 F C 1.842 177.674 175.800 0.053 0.000 1.121 97 F CA 0.036 58.056 58.000 0.033 0.000 1.183 97 F CB 1.182 40.228 39.000 0.075 0.000 1.207 97 F HN 0.395 nan 8.300 nan 0.000 0.555 98 S N -0.084 115.771 115.700 0.258 0.000 2.402 98 S HA -0.097 4.372 4.470 -0.001 0.000 0.229 98 S C 0.583 175.277 174.600 0.156 0.000 1.021 98 S CA 1.222 59.517 58.200 0.159 0.000 0.974 98 S CB -0.104 63.179 63.200 0.137 0.000 0.800 98 S HN 0.509 nan 8.310 nan 0.000 0.484 99 S N 0.278 116.103 115.700 0.209 0.000 2.382 99 S HA 0.238 4.707 4.470 -0.001 0.000 0.228 99 S C 0.682 175.301 174.600 0.031 0.000 0.996 99 S CA -0.224 58.039 58.200 0.106 0.000 1.094 99 S CB 0.716 63.935 63.200 0.031 0.000 1.209 99 S HN 0.251 nan 8.310 nan 0.000 0.420 100 S N 4.129 119.827 115.700 -0.003 0.000 2.469 100 S HA -0.074 4.396 4.470 -0.001 0.000 0.238 100 S C 1.691 176.112 174.600 -0.299 0.000 0.998 100 S CA 0.256 58.260 58.200 -0.325 0.000 0.957 100 S CB -0.330 62.777 63.200 -0.156 0.000 0.764 100 S HN 0.752 nan 8.310 nan 0.000 0.514 101 R N 1.297 121.697 120.500 -0.167 0.000 2.189 101 R HA 0.026 4.366 4.340 -0.001 0.000 0.223 101 R C 0.223 176.354 176.300 -0.280 0.000 1.092 101 R CA 0.820 56.816 56.100 -0.172 0.000 0.989 101 R CB -0.981 29.263 30.300 -0.093 0.000 0.876 101 R HN 0.389 nan 8.270 nan 0.000 0.457 102 T N 2.997 117.309 114.554 -0.404 0.000 2.829 102 T HA 0.031 4.381 4.350 -0.001 0.000 0.293 102 T C 0.477 174.663 174.700 -0.857 0.000 0.970 102 T CA 0.123 61.871 62.100 -0.586 0.000 1.168 102 T CB 0.727 69.195 68.868 -0.665 0.000 0.911 102 T HN -0.060 nan 8.240 nan 0.000 0.535 103 K N 3.173 123.267 120.400 -0.511 0.000 2.380 103 K HA 0.122 4.442 4.320 -0.001 0.000 0.267 103 K C 1.637 178.027 176.600 -0.350 0.000 0.990 103 K CA -0.243 55.807 56.287 -0.395 0.000 0.946 103 K CB 0.490 32.809 32.500 -0.302 0.000 0.937 103 K HN 0.509 nan 8.250 nan 0.000 0.491 104 L N 0.822 121.974 121.223 -0.117 0.000 2.051 104 L HA -0.217 4.122 4.340 -0.001 0.000 0.214 104 L C 0.565 177.616 176.870 0.302 0.000 1.076 104 L CA 1.509 56.480 54.840 0.217 0.000 0.758 104 L CB -0.491 41.645 42.059 0.130 0.000 0.890 104 L HN 0.701 nan 8.230 nan 0.000 0.433 105 Y N -4.901 115.403 120.300 0.007 0.000 2.620 105 Y HA 0.388 4.938 4.550 -0.001 0.000 0.331 105 Y C -0.685 175.200 175.900 -0.026 0.000 1.173 105 Y CA -2.074 56.026 58.100 0.000 0.000 1.076 105 Y CB 0.383 38.836 38.460 -0.012 0.000 1.336 105 Y HN -0.298 nan 8.280 nan 0.000 0.459 106 K N 1.710 122.142 120.400 0.053 0.000 2.491 106 K HA 0.260 4.579 4.320 -0.001 0.000 0.279 106 K C 0.945 177.517 176.600 -0.048 0.000 1.026 106 K CA 1.863 58.139 56.287 -0.019 0.000 1.070 106 K CB 0.157 32.678 32.500 0.035 0.000 0.887 106 K HN 1.183 nan 8.250 nan 0.000 0.481 107 G N 1.975 110.698 108.800 -0.129 0.000 2.308 107 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.221 107 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.221 107 G C 0.330 175.096 174.900 -0.224 0.000 1.032 107 G CA 0.203 45.237 45.100 -0.110 0.000 0.623 107 G HN 0.622 nan 8.290 nan 0.000 0.506 108 S N 2.563 117.944 115.700 -0.532 0.000 2.558 108 S HA 0.421 4.890 4.470 -0.001 0.000 0.288 108 S C -0.173 174.244 174.600 -0.305 0.000 1.318 108 S CA 0.140 57.979 58.200 -0.601 0.000 1.056 108 S CB 1.276 63.765 63.200 -1.185 0.000 0.853 108 S HN 0.339 nan 8.310 nan 0.000 0.505 109 P HA 0.113 nan 4.420 nan 0.000 0.245 109 P C -0.042 177.196 177.300 -0.104 0.000 1.206 109 P CA 0.199 63.232 63.100 -0.112 0.000 0.781 109 P CB -0.047 31.617 31.700 -0.060 0.000 0.994 110 T N 0.336 114.813 114.554 -0.129 0.000 2.928 110 T HA 0.445 4.794 4.350 -0.001 0.000 0.284 110 T C 0.381 175.007 174.700 -0.122 0.000 1.008 110 T CA -0.290 61.764 62.100 -0.077 0.000 1.057 110 T CB 1.431 70.302 68.868 0.006 0.000 1.018 110 T HN 0.088 nan 8.240 nan 0.000 0.493 111 S N 0.406 116.054 115.700 -0.087 0.000 2.709 111 S HA 0.456 4.925 4.470 -0.001 0.000 0.302 111 S C 0.673 175.254 174.600 -0.032 0.000 1.127 111 S CA -0.988 57.113 58.200 -0.165 0.000 0.905 111 S CB 0.642 63.708 63.200 -0.224 0.000 1.151 111 S HN 0.719 nan 8.310 nan 0.000 0.510 112 Y N 0.454 120.602 120.300 -0.253 0.000 2.165 112 Y HA -0.108 4.442 4.550 -0.001 0.000 0.286 112 Y C 2.732 178.217 175.900 -0.692 0.000 1.155 112 Y CA 0.656 58.525 58.100 -0.386 0.000 1.164 112 Y CB -0.733 37.207 38.460 -0.867 0.000 0.978 112 Y HN 0.892 nan 8.280 nan 0.000 0.513 113 G N 0.266 108.626 108.800 -0.734 0.000 2.453 113 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.215 113 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.215 113 G C 1.253 175.790 174.900 -0.605 0.000 1.201 113 G CA 1.193 45.542 45.100 -1.251 0.000 0.784 113 G HN 0.400 nan 8.290 nan 0.000 0.545 114 E N -0.357 119.716 120.200 -0.212 0.000 2.085 114 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 114 E C 2.080 178.696 176.600 0.027 0.000 0.994 114 E CA 0.931 57.310 56.400 -0.034 0.000 0.801 114 E CB -0.277 29.428 29.700 0.009 0.000 0.743 114 E HN 0.403 nan 8.360 nan 0.000 0.453 115 F N 1.421 121.325 119.950 -0.077 0.000 2.043 115 F HA -0.313 4.214 4.527 -0.001 0.000 0.297 115 F C 2.204 177.991 175.800 -0.022 0.000 1.121 115 F CA 1.490 59.465 58.000 -0.041 0.000 1.199 115 F CB -0.666 38.325 39.000 -0.015 0.000 0.968 115 F HN 0.050 nan 8.300 nan 0.000 0.478 116 C N 0.714 119.955 119.300 -0.098 0.000 2.413 116 C HA -0.190 4.270 4.460 -0.001 0.000 0.277 116 C C 2.646 177.650 174.990 0.024 0.000 1.265 116 C CA 1.336 60.309 59.018 -0.074 0.000 1.752 116 C CB -1.384 26.352 27.740 -0.007 0.000 1.998 116 C HN 0.563 nan 8.230 nan 0.000 0.489 117 E N 0.723 120.955 120.200 0.053 0.000 2.058 117 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 117 E C 2.230 178.881 176.600 0.086 0.000 0.997 117 E CA 1.183 57.672 56.400 0.148 0.000 0.801 117 E CB -0.244 29.553 29.700 0.163 0.000 0.746 117 E HN 0.605 nan 8.360 nan 0.000 0.450 118 K N 0.313 120.749 120.400 0.061 0.000 2.097 118 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 118 K C 1.294 177.913 176.600 0.031 0.000 1.049 118 K CA 1.286 57.615 56.287 0.069 0.000 0.933 118 K CB 0.016 32.591 32.500 0.125 0.000 0.717 118 K HN 0.169 nan 8.250 nan 0.000 0.442 119 H N -1.422 117.503 119.070 -0.242 0.000 2.526 119 H HA 0.203 4.759 4.556 -0.000 0.000 0.274 119 H C 0.990 176.274 175.328 -0.073 0.000 0.999 119 H CA 0.562 56.482 56.048 -0.212 0.000 1.157 119 H CB 0.793 30.304 29.762 -0.419 0.000 1.407 119 H HN 0.524 nan 8.280 nan 0.000 0.568 120 G N 0.629 109.475 108.800 0.076 0.000 2.179 120 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 120 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 120 G C 0.369 175.338 174.900 0.115 0.000 0.977 120 G CA 0.167 45.315 45.100 0.081 0.000 0.641 120 G HN 0.393 nan 8.290 nan 0.000 0.533 121 I N 1.465 122.122 120.570 0.145 0.000 2.587 121 I HA 0.115 4.284 4.170 -0.001 0.000 0.284 121 I C 0.803 177.061 176.117 0.235 0.000 1.134 121 I CA 0.347 61.754 61.300 0.179 0.000 1.410 121 I CB 0.547 38.634 38.000 0.145 0.000 1.392 121 I HN 0.021 nan 8.210 nan 0.000 0.545 122 K N 7.826 128.317 120.400 0.150 0.000 2.316 122 K HA 0.326 4.645 4.320 -0.001 0.000 0.289 122 K C -0.496 176.274 176.600 0.284 0.000 1.070 122 K CA -0.150 56.213 56.287 0.127 0.000 0.928 122 K CB 0.554 32.955 32.500 -0.164 0.000 1.039 122 K HN 0.438 nan 8.250 nan 0.000 0.480 123 F N 0.727 120.873 119.950 0.326 0.000 2.618 123 F HA 0.859 5.386 4.527 -0.001 0.000 0.332 123 F C -0.671 175.448 175.800 0.533 0.000 1.061 123 F CA -1.056 57.236 58.000 0.486 0.000 0.974 123 F CB 1.327 40.638 39.000 0.518 0.000 1.310 123 F HN 0.423 nan 8.300 nan 0.000 0.491 124 A N 0.447 123.466 122.820 0.331 0.000 2.588 124 A HA 0.565 4.884 4.320 -0.001 0.000 0.290 124 A C -2.062 175.625 177.584 0.172 0.000 1.136 124 A CA -0.899 51.099 52.037 -0.064 0.000 0.681 124 A CB 1.385 20.084 19.000 -0.502 0.000 1.282 124 A HN 0.800 nan 8.150 nan 0.000 0.421 125 D N 0.510 120.922 120.400 0.020 0.000 2.256 125 D HA 0.418 5.057 4.640 -0.001 0.000 0.246 125 D C -0.060 176.236 176.300 -0.006 0.000 1.042 125 D CA -0.334 53.715 54.000 0.083 0.000 0.841 125 D CB 1.784 42.624 40.800 0.068 0.000 1.223 125 D HN 0.640 nan 8.370 nan 0.000 0.470 126 K N -0.445 119.973 120.400 0.030 0.000 8.476 126 K HA -0.241 4.078 4.320 -0.001 0.000 0.488 126 K C -0.035 176.527 176.600 -0.064 0.000 0.381 126 K CA 1.434 57.715 56.287 -0.010 0.000 1.931 126 K CB -0.551 31.938 32.500 -0.018 0.000 0.770 126 K HN 0.354 nan 8.250 nan 0.000 0.953 127 L N -0.139 121.010 121.223 -0.124 0.000 2.409 127 L HA 0.477 4.817 4.340 -0.001 0.000 0.255 127 L C 0.057 176.753 176.870 -0.290 0.000 1.027 127 L CA -0.647 54.086 54.840 -0.180 0.000 0.834 127 L CB 1.069 43.036 42.059 -0.154 0.000 1.426 127 L HN 0.093 nan 8.230 nan 0.000 0.411 128 I N 3.412 123.795 120.570 -0.313 0.000 2.483 128 I HA 0.069 4.239 4.170 -0.001 0.000 0.291 128 I C -1.669 174.173 176.117 -0.459 0.000 1.112 128 I CA -1.220 59.834 61.300 -0.410 0.000 1.350 128 I CB 0.423 38.276 38.000 -0.245 0.000 1.419 128 I HN 0.288 nan 8.210 nan 0.000 0.523 129 P HA -0.146 nan 4.420 nan 0.000 0.265 129 P C 0.494 177.594 177.300 -0.333 0.000 1.167 129 P CA 0.248 62.970 63.100 -0.631 0.000 0.760 129 P CB 0.734 31.777 31.700 -1.095 0.000 0.783 130 A N 3.528 126.229 122.820 -0.198 0.000 2.015 130 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 130 A C 2.003 179.571 177.584 -0.028 0.000 1.163 130 A CA 1.208 53.190 52.037 -0.092 0.000 0.646 130 A CB -0.618 18.337 19.000 -0.075 0.000 0.806 130 A HN 0.546 nan 8.150 nan 0.000 0.448 131 E N -0.660 119.522 120.200 -0.030 0.000 2.031 131 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 131 E C 1.826 178.550 176.600 0.206 0.000 0.994 131 E CA 1.254 57.699 56.400 0.074 0.000 0.800 131 E CB -0.291 29.462 29.700 0.089 0.000 0.752 131 E HN 0.814 nan 8.360 nan 0.000 0.447 132 W N 1.247 122.530 121.300 -0.030 0.000 2.315 132 W HA -0.141 4.519 4.660 -0.000 0.000 0.323 132 W C 2.359 178.866 176.519 -0.019 0.000 1.233 132 W CA 0.528 57.860 57.345 -0.021 0.000 1.267 132 W CB -1.338 28.106 29.460 -0.026 0.000 1.160 132 W HN 0.071 nan 8.180 nan 0.000 0.474 133 I N 0.198 120.897 120.570 0.215 0.000 2.399 133 I HA -0.345 3.824 4.170 -0.001 0.000 0.254 133 I C 2.178 178.340 176.117 0.075 0.000 1.146 133 I CA 1.543 62.907 61.300 0.107 0.000 1.412 133 I CB -0.629 37.397 38.000 0.044 0.000 1.076 133 I HN 0.064 nan 8.210 nan 0.000 0.432 134 K N 0.584 121.029 120.400 0.075 0.000 2.211 134 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 134 K C 0.402 177.034 176.600 0.052 0.000 1.052 134 K CA 0.067 56.384 56.287 0.051 0.000 0.973 134 K CB 0.029 32.552 32.500 0.039 0.000 0.766 134 K HN 0.359 nan 8.250 nan 0.000 0.466 135 E N 2.912 123.154 120.200 0.070 0.000 2.760 135 E HA -0.092 4.258 4.350 -0.001 0.000 0.268 135 E C -2.350 174.272 176.600 0.035 0.000 0.935 135 E CA -0.912 55.519 56.400 0.051 0.000 0.960 135 E CB 0.015 29.744 29.700 0.049 0.000 0.931 135 E HN 0.115 nan 8.360 nan 0.000 0.483 136 P HA -0.076 nan 4.420 nan 0.000 0.266 136 P C -0.367 176.944 177.300 0.019 0.000 1.215 136 P CA 0.262 63.374 63.100 0.021 0.000 0.763 136 P CB 0.541 32.251 31.700 0.017 0.000 0.806 137 K N 4.368 124.781 120.400 0.021 0.000 2.542 137 K HA -0.035 4.284 4.320 -0.001 0.000 0.276 137 K C 0.232 176.844 176.600 0.020 0.000 0.963 137 K CA 0.376 56.676 56.287 0.022 0.000 0.975 137 K CB 0.271 32.786 32.500 0.026 0.000 0.901 137 K HN 0.551 nan 8.250 nan 0.000 0.506 138 K N 2.070 122.482 120.400 0.019 0.000 2.498 138 K HA 0.270 4.590 4.320 -0.001 0.000 0.254 138 K C -1.060 175.550 176.600 0.015 0.000 0.933 138 K CA -1.121 55.175 56.287 0.015 0.000 0.806 138 K CB 1.487 33.993 32.500 0.009 0.000 1.301 138 K HN 0.300 nan 8.250 nan 0.000 0.432 139 E N 1.321 121.529 120.200 0.013 0.000 2.436 139 E HA 0.090 4.439 4.350 -0.001 0.000 0.262 139 E C -0.347 176.225 176.600 -0.047 0.000 1.063 139 E CA -0.190 56.214 56.400 0.005 0.000 0.944 139 E CB 1.049 30.759 29.700 0.016 0.000 0.950 139 E HN 0.408 nan 8.360 nan 0.000 0.444 140 V N 4.148 123.983 119.914 -0.132 0.000 2.495 140 V HA 0.247 4.366 4.120 -0.001 0.000 0.298 140 V C -1.982 173.865 176.094 -0.412 0.000 1.031 140 V CA -1.511 60.574 62.300 -0.359 0.000 0.871 140 V CB 1.807 33.158 31.823 -0.787 0.000 0.988 140 V HN 0.570 nan 8.190 nan 0.000 0.432 141 P HA 0.219 nan 4.420 nan 0.000 0.225 141 P C 0.682 177.913 177.300 -0.115 0.000 1.813 141 P CA -0.150 62.873 63.100 -0.127 0.000 1.013 141 P CB -0.172 31.494 31.700 -0.057 0.000 1.961 142 F N 0.890 120.876 119.950 0.061 0.000 2.287 142 F HA -0.218 4.308 4.527 -0.001 0.000 0.301 142 F C 1.897 177.721 175.800 0.041 0.000 1.069 142 F CA 1.056 59.089 58.000 0.055 0.000 1.372 142 F CB -0.491 38.538 39.000 0.047 0.000 1.056 142 F HN 0.138 nan 8.300 nan 0.000 0.523 143 D N 0.379 120.884 120.400 0.176 0.000 2.087 143 D HA -0.167 4.472 4.640 -0.001 0.000 0.192 143 D C 2.235 178.595 176.300 0.099 0.000 0.993 143 D CA 1.032 55.103 54.000 0.119 0.000 0.828 143 D CB -0.579 40.272 40.800 0.084 0.000 0.968 143 D HN 0.184 nan 8.370 nan 0.000 0.448 144 R N 0.326 120.876 120.500 0.084 0.000 2.170 144 R HA -0.021 4.318 4.340 -0.001 0.000 0.242 144 R C 0.952 177.299 176.300 0.077 0.000 1.145 144 R CA 0.320 56.484 56.100 0.106 0.000 0.984 144 R CB -0.756 29.632 30.300 0.147 0.000 0.869 144 R HN 0.305 nan 8.270 nan 0.000 0.455 145 L N 1.148 122.405 121.223 0.057 0.000 2.343 145 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 145 L C 0.226 177.155 176.870 0.099 0.000 1.056 145 L CA -0.484 54.386 54.840 0.050 0.000 0.804 145 L CB 1.254 43.360 42.059 0.077 0.000 1.203 145 L HN -0.210 nan 8.230 nan 0.000 0.440 146 K N 2.269 122.711 120.400 0.070 0.000 2.159 146 K HA 0.426 4.746 4.320 -0.001 0.000 0.266 146 K C -0.557 176.083 176.600 0.066 0.000 0.975 146 K CA -0.810 55.516 56.287 0.065 0.000 0.865 146 K CB 1.913 34.442 32.500 0.047 0.000 1.087 146 K HN 0.525 nan 8.250 nan 0.000 0.446 147 R N 2.099 122.631 120.500 0.053 0.000 2.528 147 R HA 0.178 4.518 4.340 -0.001 0.000 0.271 147 R C -0.098 176.212 176.300 0.016 0.000 1.056 147 R CA -0.680 55.440 56.100 0.034 0.000 1.117 147 R CB 0.742 31.047 30.300 0.008 0.000 1.085 147 R HN 0.606 nan 8.270 nan 0.000 0.530 148 K N 0.000 120.402 120.400 0.004 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 148 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 148 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543