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_C 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 0.032 0.000 1.140 17 M CA 0.000 55.321 55.300 0.035 0.000 0.988 17 M CB 0.000 32.619 32.600 0.031 0.000 1.302 18 G N 1.049 109.862 108.800 0.020 0.000 2.545 18 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 18 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 18 G C 1.128 176.036 174.900 0.013 0.000 1.218 18 G CA 1.326 46.434 45.100 0.014 0.000 0.787 18 G HN 0.536 nan 8.290 nan 0.000 0.571 19 L N 0.927 122.157 121.223 0.011 0.000 2.043 19 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 19 L C 2.748 179.625 176.870 0.011 0.000 1.075 19 L CA 2.163 57.006 54.840 0.006 0.000 0.752 19 L CB -0.742 41.319 42.059 0.003 0.000 0.891 19 L HN 0.427 nan 8.230 nan 0.000 0.432 20 E N -1.045 119.173 120.200 0.031 0.000 2.051 20 E HA -0.268 4.081 4.350 -0.001 0.000 0.192 20 E C 1.886 178.514 176.600 0.046 0.000 0.991 20 E CA 1.382 57.818 56.400 0.060 0.000 0.799 20 E CB -0.291 29.478 29.700 0.114 0.000 0.748 20 E HN 0.623 nan 8.360 nan 0.000 0.449 21 D N 0.998 121.419 120.400 0.035 0.000 2.117 21 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 21 D C 1.690 177.988 176.300 -0.004 0.000 0.987 21 D CA 1.054 55.060 54.000 0.010 0.000 0.829 21 D CB 0.155 40.961 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 -0.078 4.241 4.320 -0.001 0.000 0.206 22 K C 2.240 178.826 176.600 -0.024 0.000 1.049 22 K CA 0.642 56.922 56.287 -0.011 0.000 0.933 22 K CB 0.193 32.687 32.500 -0.009 0.000 0.717 22 K HN 0.073 nan 8.250 nan 0.000 0.442 23 V N 1.256 121.150 119.914 -0.033 0.000 2.488 23 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 23 V C 2.371 178.396 176.094 -0.115 0.000 1.046 23 V CA 2.039 64.297 62.300 -0.070 0.000 1.053 23 V CB -0.151 31.628 31.823 -0.073 0.000 0.679 23 V HN 0.411 nan 8.190 nan 0.000 0.458 24 S N -0.052 115.596 115.700 -0.086 0.000 2.406 24 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 24 S C 1.915 176.524 174.600 0.016 0.000 1.020 24 S CA 1.097 59.250 58.200 -0.079 0.000 0.965 24 S CB -0.341 62.839 63.200 -0.032 0.000 0.798 24 S HN 0.592 nan 8.310 nan 0.000 0.488 25 K N 1.023 121.423 120.400 -0.000 0.000 2.155 25 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 25 K C 2.575 179.186 176.600 0.019 0.000 1.052 25 K CA 1.105 57.402 56.287 0.017 0.000 0.948 25 K CB -0.220 32.282 32.500 0.002 0.000 0.728 25 K HN 0.534 nan 8.250 nan 0.000 0.448 26 Q N 1.470 121.266 119.800 -0.007 0.000 2.030 26 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 26 Q C 2.106 178.110 176.000 0.007 0.000 0.986 26 Q CA 1.430 57.227 55.803 -0.010 0.000 0.843 26 Q CB -0.136 28.582 28.738 -0.033 0.000 0.904 26 Q HN 0.304 nan 8.270 nan 0.000 0.420 27 L N 0.591 121.806 121.223 -0.014 0.000 1.970 27 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 27 L C 2.532 179.510 176.870 0.181 0.000 1.071 27 L CA 1.928 56.798 54.840 0.051 0.000 0.751 27 L CB -0.594 41.384 42.059 -0.135 0.000 0.889 27 L HN 0.307 nan 8.230 nan 0.000 0.432 28 E N -0.173 120.168 120.200 0.235 0.000 2.130 28 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 28 E C 2.188 178.835 176.600 0.079 0.000 0.998 28 E CA 1.581 58.078 56.400 0.161 0.000 0.806 28 E CB -0.180 29.592 29.700 0.119 0.000 0.738 28 E HN 0.516 nan 8.360 nan 0.000 0.459 29 S N 0.447 116.182 115.700 0.058 0.000 2.507 29 S HA -0.084 4.385 4.470 -0.001 0.000 0.235 29 S C 1.517 176.137 174.600 0.033 0.000 0.988 29 S CA 0.818 59.038 58.200 0.034 0.000 0.944 29 S CB 0.063 63.275 63.200 0.021 0.000 0.762 29 S HN 0.127 nan 8.310 nan 0.000 0.526 30 K N -0.055 120.374 120.400 0.048 0.000 2.373 30 K HA 0.329 4.648 4.320 -0.001 0.000 0.200 30 K C 0.931 177.562 176.600 0.051 0.000 1.054 30 K CA 0.322 56.634 56.287 0.043 0.000 1.065 30 K CB 0.466 32.991 32.500 0.041 0.000 0.886 30 K HN 0.404 nan 8.250 nan 0.000 0.546 31 G N 2.464 111.302 108.800 0.064 0.000 2.225 31 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.264 31 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.264 31 G C -0.062 174.882 174.900 0.074 0.000 1.060 31 G CA -0.336 44.797 45.100 0.054 0.000 0.833 31 G HN 0.134 nan 8.290 nan 0.000 0.498 32 I N 0.395 121.047 120.570 0.138 0.000 2.436 32 I HA 0.143 4.312 4.170 -0.001 0.000 0.289 32 I C 1.091 177.320 176.117 0.187 0.000 1.083 32 I CA -0.191 61.219 61.300 0.184 0.000 1.372 32 I CB 1.138 39.290 38.000 0.253 0.000 1.408 32 I HN 0.171 nan 8.210 nan 0.000 0.516 33 K N 8.356 128.813 120.400 0.094 0.000 2.110 33 K HA 0.159 4.479 4.320 -0.001 0.000 0.260 33 K C -0.565 176.080 176.600 0.074 0.000 1.126 33 K CA -0.204 56.089 56.287 0.009 0.000 1.005 33 K CB -0.130 32.374 32.500 0.007 0.000 1.336 33 K HN 0.444 nan 8.250 nan 0.000 0.369 34 F N -0.055 119.924 119.950 0.048 0.000 2.572 34 F HA 0.537 5.063 4.527 -0.001 0.000 0.342 34 F C -0.428 175.428 175.800 0.094 0.000 1.064 34 F CA -1.196 56.846 58.000 0.070 0.000 1.008 34 F CB 0.819 39.860 39.000 0.068 0.000 1.303 34 F HN 0.121 nan 8.300 nan 0.000 0.492 35 E N 0.514 120.947 120.200 0.389 0.000 2.171 35 E HA 0.202 4.551 4.350 -0.001 0.000 0.271 35 E C -2.074 174.821 176.600 0.493 0.000 0.916 35 E CA -0.883 55.687 56.400 0.284 0.000 0.774 35 E CB 2.229 32.088 29.700 0.265 0.000 1.128 35 E HN 0.686 nan 8.360 nan 0.000 0.403 36 Y N 2.270 122.701 120.300 0.218 0.000 2.331 36 Y HA 0.102 4.651 4.550 -0.001 0.000 0.338 36 Y C -0.174 175.780 175.900 0.090 0.000 0.976 36 Y CA -0.781 57.463 58.100 0.240 0.000 1.137 36 Y CB 0.610 39.235 38.460 0.274 0.000 1.172 36 Y HN 0.614 nan 8.280 nan 0.000 0.478 37 E N 3.611 123.598 120.200 -0.355 0.000 2.103 37 E HA -0.338 4.012 4.350 -0.001 0.000 0.186 37 E C 0.287 176.729 176.600 -0.262 0.000 1.392 37 E CA 0.935 57.101 56.400 -0.389 0.000 0.691 37 E CB -0.346 28.941 29.700 -0.688 0.000 1.068 37 E HN 0.761 nan 8.360 nan 0.000 0.328 38 E N -0.286 119.801 120.200 -0.187 0.000 2.244 38 E HA 0.080 4.429 4.350 -0.001 0.000 0.196 38 E C -0.294 175.963 176.600 -0.573 0.000 0.939 38 E CA 0.825 56.987 56.400 -0.398 0.000 0.884 38 E CB 0.420 29.859 29.700 -0.436 0.000 0.850 38 E HN 0.372 nan 8.360 nan 0.000 0.481 39 W N 1.326 122.622 121.300 -0.007 0.000 2.606 39 W HA 0.489 5.148 4.660 -0.001 0.000 0.332 39 W C -0.451 176.067 176.519 -0.003 0.000 1.052 39 W CA -0.944 56.401 57.345 -0.000 0.000 1.223 39 W CB 1.317 30.783 29.460 0.010 0.000 1.383 39 W HN -0.347 nan 8.180 nan 0.000 0.524 40 K N 2.498 123.072 120.400 0.289 0.000 2.281 40 K HA 0.416 4.735 4.320 -0.001 0.000 0.272 40 K C -0.820 175.886 176.600 0.177 0.000 1.048 40 K CA -0.812 55.580 56.287 0.175 0.000 0.898 40 K CB 1.648 34.221 32.500 0.121 0.000 1.128 40 K HN 0.199 nan 8.250 nan 0.000 0.460 41 V N 5.539 125.538 119.914 0.141 0.000 2.408 41 V HA 0.132 4.251 4.120 -0.001 0.000 0.267 41 V C -1.853 174.342 176.094 0.168 0.000 1.047 41 V CA -1.446 60.926 62.300 0.119 0.000 0.937 41 V CB 0.222 32.088 31.823 0.072 0.000 0.999 41 V HN 0.647 nan 8.190 nan 0.000 0.472 42 P HA 0.573 nan 4.420 nan 0.000 0.278 42 P C -1.092 176.355 177.300 0.246 0.000 1.238 42 P CA -0.187 63.011 63.100 0.163 0.000 0.794 42 P CB 0.543 32.292 31.700 0.080 0.000 0.955 43 Y N -2.160 118.146 120.300 0.010 0.000 2.818 43 Y HA 0.647 5.196 4.550 -0.002 0.000 0.341 43 Y C -1.589 174.314 175.900 0.004 0.000 1.283 43 Y CA -1.204 56.899 58.100 0.005 0.000 1.075 43 Y CB 0.586 39.048 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 -0.171 0.000 2.659 44 S HA 0.376 4.845 4.470 -0.001 0.000 0.312 44 S C -1.491 173.030 174.600 -0.132 0.000 1.114 44 S CA -0.827 57.210 58.200 -0.271 0.000 1.063 44 S CB 1.312 64.451 63.200 -0.102 0.000 0.996 44 S HN 0.849 nan 8.310 nan 0.000 0.478 45 N N 3.246 121.799 118.700 -0.246 0.000 2.514 45 N HA 0.141 4.881 4.740 -0.001 0.000 0.277 45 N C -0.875 174.633 175.510 -0.003 0.000 1.126 45 N CA -0.108 52.945 53.050 0.004 0.000 0.978 45 N CB 0.797 39.290 38.487 0.010 0.000 1.106 45 N HN 0.913 nan 8.380 nan 0.000 0.461 46 N N 1.943 120.665 118.700 0.037 0.000 2.370 46 N HA 0.281 5.020 4.740 -0.001 0.000 0.303 46 N C -1.249 174.277 175.510 0.026 0.000 1.103 46 N CA -0.288 52.773 53.050 0.018 0.000 0.848 46 N CB 1.696 40.195 38.487 0.019 0.000 1.235 46 N HN 0.451 nan 8.380 nan 0.000 0.496 47 Q N 0.335 120.146 119.800 0.018 0.000 2.495 47 Q HA 0.471 4.810 4.340 -0.001 0.000 0.283 47 Q C -1.214 174.802 176.000 0.026 0.000 1.097 47 Q CA -0.708 55.114 55.803 0.032 0.000 0.836 47 Q CB 1.267 30.024 28.738 0.032 0.000 1.426 47 Q HN 0.645 nan 8.270 nan 0.000 0.459 48 Q N -0.189 119.642 119.800 0.052 0.000 2.310 48 Q HA 0.511 4.850 4.340 -0.001 0.000 0.270 48 Q C -1.143 174.896 176.000 0.064 0.000 1.025 48 Q CA -0.322 55.491 55.803 0.017 0.000 0.772 48 Q CB 0.956 29.697 28.738 0.005 0.000 1.253 48 Q HN 0.437 nan 8.270 nan 0.000 0.450 49 N N 1.358 120.052 118.700 -0.009 0.000 2.483 49 N HA 0.387 5.126 4.740 -0.001 0.000 0.269 49 N C -1.141 174.345 175.510 -0.039 0.000 1.209 49 N CA -0.349 52.726 53.050 0.041 0.000 0.969 49 N CB 0.634 39.123 38.487 0.003 0.000 1.173 49 N HN 0.441 nan 8.380 nan 0.000 0.475 50 Y N 0.178 120.474 120.300 -0.007 0.000 2.327 50 Y HA 0.237 4.786 4.550 -0.001 0.000 0.325 50 Y C -0.505 175.373 175.900 -0.037 0.000 0.999 50 Y CA -0.613 57.483 58.100 -0.007 0.000 1.195 50 Y CB 1.576 40.032 38.460 -0.007 0.000 1.132 50 Y HN 0.379 nan 8.280 nan 0.000 0.455 51 S N 2.330 118.042 115.700 0.020 0.000 2.438 51 S HA 0.337 4.806 4.470 -0.001 0.000 0.293 51 S C -0.288 174.173 174.600 -0.232 0.000 1.141 51 S CA -0.893 57.220 58.200 -0.145 0.000 1.080 51 S CB 0.538 63.587 63.200 -0.252 0.000 0.978 51 S HN 0.656 nan 8.310 nan 0.000 0.479 52 S N 3.259 118.850 115.700 -0.182 0.000 2.562 52 S HA 0.441 4.911 4.470 -0.001 0.000 0.281 52 S C -0.453 173.992 174.600 -0.259 0.000 1.333 52 S CA -0.269 57.869 58.200 -0.104 0.000 1.052 52 S CB 0.302 63.479 63.200 -0.038 0.000 0.884 52 S HN 0.815 nan 8.310 nan 0.000 0.506 53 H N -0.575 118.534 119.070 0.065 0.000 2.966 53 H HA 0.720 5.276 4.556 -0.001 0.000 0.330 53 H C -0.593 174.780 175.328 0.075 0.000 1.292 53 H CA -0.758 55.327 56.048 0.061 0.000 1.127 53 H CB 2.240 32.035 29.762 0.055 0.000 1.863 53 H HN 0.914 nan 8.280 nan 0.000 0.543 54 T N -1.257 113.447 114.554 0.249 0.000 2.916 54 T HA 0.390 4.739 4.350 -0.001 0.000 0.305 54 T C -1.865 172.950 174.700 0.192 0.000 1.119 54 T CA -0.896 61.306 62.100 0.171 0.000 1.008 54 T CB 1.642 70.575 68.868 0.109 0.000 1.129 54 T HN 0.514 nan 8.240 nan 0.000 0.480 55 Y N 1.508 121.820 120.300 0.021 0.000 2.338 55 Y HA 0.579 5.128 4.550 -0.001 0.000 0.333 55 Y C -0.738 175.168 175.900 0.009 0.000 0.968 55 Y CA -0.888 57.217 58.100 0.007 0.000 1.123 55 Y CB 1.742 40.195 38.460 -0.012 0.000 1.165 55 Y HN 0.883 nan 8.280 nan 0.000 0.452 56 T N 8.385 122.679 114.554 -0.434 0.000 2.738 56 T HA 0.393 4.742 4.350 -0.001 0.000 0.298 56 T C -2.619 171.657 174.700 -0.707 0.000 0.962 56 T CA -1.431 60.395 62.100 -0.455 0.000 0.972 56 T CB 0.798 69.556 68.868 -0.184 0.000 0.928 56 T HN 0.444 nan 8.240 nan 0.000 0.474 57 P HA 0.181 nan 4.420 nan 0.000 0.272 57 P C 0.661 177.889 177.300 -0.120 0.000 1.230 57 P CA -0.411 62.492 63.100 -0.328 0.000 0.788 57 P CB 0.722 32.472 31.700 0.084 0.000 0.949 58 D N 0.203 120.602 120.400 -0.002 0.000 2.091 58 D HA -0.010 4.629 4.640 -0.001 0.000 0.199 58 D C 0.351 176.414 176.300 -0.395 0.000 0.980 58 D CA 1.708 55.618 54.000 -0.149 0.000 0.831 58 D CB -0.015 40.822 40.800 0.061 0.000 0.987 58 D HN 0.270 nan 8.370 nan 0.000 0.460 59 F N -0.678 119.283 119.950 0.019 0.000 2.593 59 F HA 0.456 4.982 4.527 -0.001 0.000 0.320 59 F C -0.381 175.364 175.800 -0.092 0.000 1.060 59 F CA -1.171 56.817 58.000 -0.019 0.000 0.940 59 F CB 1.609 40.611 39.000 0.004 0.000 1.268 59 F HN -0.329 nan 8.300 nan 0.000 0.475 60 L N 3.556 124.784 121.223 0.009 0.000 2.485 60 L HA 0.536 4.875 4.340 -0.001 0.000 0.260 60 L C -1.172 175.623 176.870 -0.124 0.000 0.998 60 L CA -0.389 54.285 54.840 -0.276 0.000 0.883 60 L CB 0.583 42.335 42.059 -0.513 0.000 1.196 60 L HN 0.501 nan 8.230 nan 0.000 0.443 61 L N 5.219 126.402 121.223 -0.066 0.000 2.476 61 L HA 0.285 4.624 4.340 -0.001 0.000 0.264 61 L C -1.113 175.741 176.870 -0.028 0.000 1.224 61 L CA -1.385 53.449 54.840 -0.009 0.000 0.821 61 L CB -0.161 41.919 42.059 0.034 0.000 1.101 61 L HN 0.403 nan 8.230 nan 0.000 0.488 62 P HA -0.127 nan 4.420 nan 0.000 0.221 62 P C 0.601 177.912 177.300 0.019 0.000 1.145 62 P CA 1.072 64.180 63.100 0.013 0.000 0.795 62 P CB -0.029 31.682 31.700 0.018 0.000 0.775 63 N N -1.758 116.952 118.700 0.017 0.000 2.398 63 N HA 0.092 4.831 4.740 -0.001 0.000 0.188 63 N C 1.313 176.831 175.510 0.014 0.000 1.122 63 N CA 0.937 53.999 53.050 0.021 0.000 0.866 63 N CB -0.601 37.902 38.487 0.027 0.000 0.970 63 N HN 0.207 nan 8.380 nan 0.000 0.462 64 G N 0.144 108.939 108.800 -0.009 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 -0.061 174.838 174.900 -0.002 0.000 1.015 64 G CA -0.109 44.983 45.100 -0.014 0.000 0.635 64 G HN 0.305 nan 8.290 nan 0.000 0.499 65 I N 1.997 122.576 120.570 0.015 0.000 2.826 65 I HA 0.186 4.355 4.170 -0.001 0.000 0.295 65 I C 0.149 176.299 176.117 0.055 0.000 1.213 65 I CA 0.391 61.725 61.300 0.057 0.000 1.436 65 I CB 0.093 38.089 38.000 -0.007 0.000 1.348 65 I HN 0.023 nan 8.210 nan 0.000 0.570 66 F N 5.882 125.840 119.950 0.014 0.000 2.415 66 F HA 0.434 4.960 4.527 -0.002 0.000 0.348 66 F C 0.171 176.033 175.800 0.103 0.000 1.119 66 F CA -0.554 57.483 58.000 0.062 0.000 1.069 66 F CB 1.299 40.320 39.000 0.033 0.000 1.124 66 F HN 0.013 nan 8.300 nan 0.000 0.472 67 V N 2.531 122.630 119.914 0.308 0.000 2.513 67 V HA 0.529 4.648 4.120 -0.001 0.000 0.299 67 V C -0.698 175.606 176.094 0.350 0.000 1.035 67 V CA -0.792 61.696 62.300 0.314 0.000 0.889 67 V CB 1.832 33.826 31.823 0.284 0.000 0.988 67 V HN 0.628 nan 8.190 nan 0.000 0.440 68 E N 2.826 123.192 120.200 0.276 0.000 2.216 68 E HA 0.486 4.835 4.350 -0.001 0.000 0.260 68 E C -0.193 176.472 176.600 0.108 0.000 0.880 68 E CA -0.427 56.118 56.400 0.243 0.000 0.765 68 E CB 1.614 31.493 29.700 0.299 0.000 1.174 68 E HN 0.856 nan 8.360 nan 0.000 0.417 69 T N 1.849 116.492 114.554 0.149 0.000 2.899 69 T HA 0.633 4.982 4.350 -0.001 0.000 0.295 69 T C -0.116 174.554 174.700 -0.049 0.000 1.033 69 T CA -0.681 61.446 62.100 0.045 0.000 1.084 69 T CB 1.044 70.000 68.868 0.146 0.000 0.979 69 T HN 0.322 nan 8.240 nan 0.000 0.532 70 K N 0.524 120.838 120.400 -0.143 0.000 2.561 70 K HA 0.598 4.917 4.320 -0.001 0.000 0.254 70 K C 0.266 176.869 176.600 0.006 0.000 0.942 70 K CA -0.169 56.028 56.287 -0.151 0.000 0.818 70 K CB 1.481 33.671 32.500 -0.517 0.000 1.306 70 K HN 0.772 nan 8.250 nan 0.000 0.435 71 G N 2.269 111.130 108.800 0.102 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 -0.479 174.596 174.900 0.293 0.000 1.902 71 G CA 0.010 45.222 45.100 0.186 0.000 0.838 71 G HN 0.491 nan 8.290 nan 0.000 0.650 72 L N -0.937 120.438 121.223 0.253 0.000 2.473 72 L HA 0.539 4.878 4.340 -0.001 0.000 0.268 72 L C -1.063 175.991 176.870 0.307 0.000 1.215 72 L CA -0.433 54.594 54.840 0.312 0.000 0.823 72 L CB 0.936 43.121 42.059 0.209 0.000 1.099 72 L HN 0.406 nan 8.230 nan 0.000 0.483 73 W N 4.654 125.921 121.300 -0.055 0.000 1.824 73 W HA 0.339 4.997 4.660 -0.003 0.000 0.304 73 W C -0.765 175.607 176.519 -0.245 0.000 1.021 73 W CA -0.534 56.643 57.345 -0.281 0.000 1.088 73 W CB 0.347 29.432 29.460 -0.626 0.000 1.089 73 W HN 0.645 nan 8.180 nan 0.000 0.296 74 E N 0.791 120.937 120.200 -0.090 0.000 2.369 74 E HA 0.098 4.447 4.350 -0.001 0.000 0.255 74 E C 1.190 177.571 176.600 -0.365 0.000 1.172 74 E CA 0.091 56.401 56.400 -0.150 0.000 0.932 74 E CB 1.260 30.919 29.700 -0.067 0.000 1.040 74 E HN 0.111 nan 8.360 nan 0.000 0.454 75 S N 1.002 116.515 115.700 -0.312 0.000 2.400 75 S HA -0.217 4.252 4.470 -0.001 0.000 0.234 75 S C 1.150 175.546 174.600 -0.340 0.000 1.049 75 S CA 2.024 60.004 58.200 -0.367 0.000 1.039 75 S CB -0.368 62.668 63.200 -0.272 0.000 0.856 75 S HN 0.470 nan 8.310 nan 0.000 0.465 76 D N 0.552 120.795 120.400 -0.263 0.000 2.084 76 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 76 D C 1.650 177.799 176.300 -0.251 0.000 0.985 76 D CA 1.056 54.929 54.000 -0.211 0.000 0.826 76 D CB -0.755 39.955 40.800 -0.149 0.000 0.978 76 D HN 0.393 nan 8.370 nan 0.000 0.456 77 D N 0.643 120.860 120.400 -0.306 0.000 2.178 77 D HA -0.066 4.573 4.640 -0.001 0.000 0.202 77 D C 2.135 178.136 176.300 -0.499 0.000 0.974 77 D CA 0.401 54.216 54.000 -0.309 0.000 0.841 77 D CB 0.177 40.851 40.800 -0.210 0.000 0.953 77 D HN 0.118 nan 8.370 nan 0.000 0.478 78 R N 0.457 120.449 120.500 -0.847 0.000 2.070 78 R HA -0.064 4.275 4.340 -0.001 0.000 0.233 78 R C 2.418 178.524 176.300 -0.323 0.000 1.137 78 R CA 0.836 56.362 56.100 -0.957 0.000 0.945 78 R CB -0.132 29.442 30.300 -1.210 0.000 0.845 78 R HN 0.145 nan 8.270 nan 0.000 0.430 79 K N 1.028 121.276 120.400 -0.253 0.000 2.020 79 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 79 K C 2.170 178.728 176.600 -0.069 0.000 1.050 79 K CA 1.483 57.708 56.287 -0.104 0.000 0.929 79 K CB -0.166 32.266 32.500 -0.113 0.000 0.714 79 K HN 0.065 nan 8.250 nan 0.000 0.443 80 K N 0.287 120.616 120.400 -0.120 0.000 2.074 80 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 80 K C 2.221 178.749 176.600 -0.119 0.000 1.048 80 K CA 1.579 57.789 56.287 -0.127 0.000 0.926 80 K CB -0.202 32.193 32.500 -0.175 0.000 0.713 80 K HN 0.283 nan 8.250 nan 0.000 0.444 81 H N 0.902 119.881 119.070 -0.152 0.000 2.321 81 H HA -0.092 4.464 4.556 -0.001 0.000 0.300 81 H C 2.094 177.427 175.328 0.008 0.000 1.087 81 H CA 1.798 57.802 56.048 -0.074 0.000 1.319 81 H CB -0.151 29.673 29.762 0.103 0.000 1.379 81 H HN 0.203 nan 8.280 nan 0.000 0.501 82 L N 0.309 121.671 121.223 0.232 0.000 2.083 82 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 82 L C 3.008 179.924 176.870 0.077 0.000 1.083 82 L CA 0.638 55.601 54.840 0.205 0.000 0.752 82 L CB -0.411 41.778 42.059 0.216 0.000 0.899 82 L HN 0.249 nan 8.230 nan 0.000 0.433 83 L N 0.022 121.261 121.223 0.027 0.000 1.970 83 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 83 L C 2.543 179.412 176.870 -0.002 0.000 1.071 83 L CA 1.711 56.556 54.840 0.008 0.000 0.751 83 L CB -0.170 41.881 42.059 -0.013 0.000 0.889 83 L HN 0.154 nan 8.230 nan 0.000 0.432 84 I N -0.575 119.966 120.570 -0.048 0.000 2.248 84 I HA -0.370 3.799 4.170 -0.001 0.000 0.248 84 I C 2.746 178.853 176.117 -0.016 0.000 1.107 84 I CA 1.307 62.587 61.300 -0.034 0.000 1.373 84 I CB -0.454 37.457 38.000 -0.148 0.000 1.055 84 I HN 0.294 nan 8.210 nan 0.000 0.418 85 R N 1.096 121.563 120.500 -0.054 0.000 2.073 85 R HA -0.192 4.147 4.340 -0.001 0.000 0.234 85 R C 2.191 178.502 176.300 0.019 0.000 1.134 85 R CA 1.812 57.908 56.100 -0.007 0.000 0.952 85 R CB -0.103 30.232 30.300 0.058 0.000 0.850 85 R HN 0.445 nan 8.270 nan 0.000 0.433 86 E N 0.296 120.507 120.200 0.019 0.000 2.017 86 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 86 E C 2.173 178.761 176.600 -0.020 0.000 0.997 86 E CA 1.475 57.879 56.400 0.007 0.000 0.804 86 E CB -0.175 29.533 29.700 0.013 0.000 0.757 86 E HN 0.491 nan 8.360 nan 0.000 0.448 87 Q N -0.227 119.555 119.800 -0.029 0.000 2.226 87 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 87 Q C 0.507 176.340 176.000 -0.278 0.000 0.975 87 Q CA 0.780 56.511 55.803 -0.119 0.000 0.866 87 Q CB 0.161 28.850 28.738 -0.081 0.000 0.915 87 Q HN 0.340 nan 8.270 nan 0.000 0.440 88 H N -0.346 118.700 119.070 -0.040 0.000 2.336 88 H HA 0.144 4.699 4.556 -0.002 0.000 0.230 88 H C -1.752 173.536 175.328 -0.066 0.000 1.426 88 H CA -1.701 54.310 56.048 -0.061 0.000 1.359 88 H CB 1.150 30.858 29.762 -0.090 0.000 1.555 88 H HN 0.141 nan 8.280 nan 0.000 0.512 89 P HA -0.142 nan 4.420 nan 0.000 0.221 89 P C 1.261 178.566 177.300 0.009 0.000 1.150 89 P CA 0.924 64.030 63.100 0.011 0.000 0.800 89 P CB 0.445 32.142 31.700 -0.005 0.000 0.787 90 E N 0.460 120.670 120.200 0.018 0.000 2.515 90 E HA -0.060 4.289 4.350 -0.001 0.000 0.201 90 E C 0.334 176.919 176.600 -0.025 0.000 1.071 90 E CA 0.300 56.702 56.400 0.003 0.000 0.880 90 E CB -0.590 29.117 29.700 0.012 0.000 0.828 90 E HN 0.349 nan 8.360 nan 0.000 0.540 91 L N 1.865 123.060 121.223 -0.047 0.000 2.296 91 L HA 0.297 4.636 4.340 -0.001 0.000 0.286 91 L C -0.068 176.753 176.870 -0.081 0.000 1.023 91 L CA -0.802 53.958 54.840 -0.135 0.000 0.812 91 L CB 1.503 43.371 42.059 -0.318 0.000 1.223 91 L HN -0.143 nan 8.230 nan 0.000 0.421 92 D N 5.160 125.548 120.400 -0.020 0.000 2.411 92 D HA 0.348 4.988 4.640 -0.001 0.000 0.225 92 D C -0.577 175.768 176.300 0.075 0.000 1.156 92 D CA -0.034 53.978 54.000 0.020 0.000 0.874 92 D CB 0.607 41.424 40.800 0.029 0.000 1.034 92 D HN 0.297 nan 8.370 nan 0.000 0.502 93 I N 4.609 125.210 120.570 0.053 0.000 2.411 93 I HA 0.317 4.487 4.170 -0.001 0.000 0.284 93 I C 0.551 176.763 176.117 0.159 0.000 1.012 93 I CA -0.694 60.688 61.300 0.137 0.000 1.119 93 I CB 1.346 39.405 38.000 0.099 0.000 1.261 93 I HN 0.039 nan 8.210 nan 0.000 0.448 94 R N 5.897 126.447 120.500 0.083 0.000 2.782 94 R HA 0.793 5.132 4.340 -0.001 0.000 0.258 94 R C -0.838 175.557 176.300 0.159 0.000 1.055 94 R CA -0.983 55.127 56.100 0.017 0.000 1.065 94 R CB 2.180 32.186 30.300 -0.491 0.000 1.172 94 R HN 0.449 nan 8.270 nan 0.000 0.510 95 I N 0.582 121.249 120.570 0.162 0.000 2.545 95 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 95 I C -0.759 175.374 176.117 0.027 0.000 1.040 95 I CA -1.078 60.175 61.300 -0.080 0.000 1.068 95 I CB 2.404 40.020 38.000 -0.640 0.000 1.251 95 I HN 0.153 nan 8.210 nan 0.000 0.424 96 V N 6.337 126.191 119.914 -0.100 0.000 2.293 96 V HA 0.360 4.480 4.120 -0.001 0.000 0.275 96 V C -0.376 175.651 176.094 -0.113 0.000 1.021 96 V CA -0.373 61.921 62.300 -0.011 0.000 0.815 96 V CB 0.657 32.464 31.823 -0.027 0.000 1.025 96 V HN 0.367 nan 8.190 nan 0.000 0.448 97 F N 2.126 122.105 119.950 0.048 0.000 2.371 97 F HA 0.292 4.819 4.527 0.001 0.000 0.329 97 F C 1.836 177.668 175.800 0.053 0.000 1.107 97 F CA 0.021 58.042 58.000 0.034 0.000 1.137 97 F CB 1.218 40.263 39.000 0.076 0.000 1.214 97 F HN 0.398 nan 8.300 nan 0.000 0.536 98 S N -0.084 115.770 115.700 0.258 0.000 2.402 98 S HA -0.097 4.372 4.470 -0.001 0.000 0.229 98 S C 0.577 175.271 174.600 0.156 0.000 1.021 98 S CA 1.223 59.518 58.200 0.159 0.000 0.974 98 S CB -0.105 63.178 63.200 0.138 0.000 0.800 98 S HN 0.509 nan 8.310 nan 0.000 0.484 99 S N 0.270 116.095 115.700 0.208 0.000 2.382 99 S HA 0.235 4.704 4.470 -0.001 0.000 0.228 99 S C 0.672 175.290 174.600 0.030 0.000 0.996 99 S CA -0.224 58.039 58.200 0.105 0.000 1.094 99 S CB 0.707 63.925 63.200 0.030 0.000 1.209 99 S HN 0.250 nan 8.310 nan 0.000 0.420 100 S N 4.115 119.812 115.700 -0.005 0.000 2.469 100 S HA -0.069 4.400 4.470 -0.001 0.000 0.238 100 S C 1.684 176.104 174.600 -0.300 0.000 0.998 100 S CA 0.242 58.246 58.200 -0.327 0.000 0.957 100 S CB -0.326 62.778 63.200 -0.161 0.000 0.764 100 S HN 0.751 nan 8.310 nan 0.000 0.514 101 R N 1.289 121.687 120.500 -0.169 0.000 2.189 101 R HA 0.029 4.368 4.340 -0.001 0.000 0.223 101 R C 0.219 176.349 176.300 -0.282 0.000 1.092 101 R CA 0.804 56.800 56.100 -0.174 0.000 0.989 101 R CB -0.964 29.279 30.300 -0.094 0.000 0.876 101 R HN 0.387 nan 8.270 nan 0.000 0.457 102 T N 2.998 117.310 114.554 -0.405 0.000 2.829 102 T HA 0.031 4.380 4.350 -0.001 0.000 0.293 102 T C 0.476 174.661 174.700 -0.858 0.000 0.970 102 T CA 0.127 61.875 62.100 -0.587 0.000 1.168 102 T CB 0.726 69.193 68.868 -0.668 0.000 0.911 102 T HN -0.061 nan 8.240 nan 0.000 0.535 103 K N 3.177 123.270 120.400 -0.512 0.000 2.380 103 K HA 0.122 4.441 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 -0.244 55.805 56.287 -0.396 0.000 0.946 103 K CB 0.490 32.808 32.500 -0.303 0.000 0.937 103 K HN 0.509 nan 8.250 nan 0.000 0.491 104 L N 0.821 121.974 121.223 -0.117 0.000 2.051 104 L HA -0.218 4.121 4.340 -0.001 0.000 0.214 104 L C 0.567 177.620 176.870 0.304 0.000 1.076 104 L CA 1.511 56.482 54.840 0.218 0.000 0.758 104 L CB -0.498 41.639 42.059 0.130 0.000 0.890 104 L HN 0.702 nan 8.230 nan 0.000 0.433 105 Y N -4.917 115.387 120.300 0.007 0.000 2.620 105 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 105 Y C -0.684 175.201 175.900 -0.026 0.000 1.173 105 Y CA -2.072 56.028 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 -0.299 nan 8.280 nan 0.000 0.459 106 K N 1.711 122.144 120.400 0.055 0.000 2.466 106 K HA 0.260 4.579 4.320 -0.001 0.000 0.278 106 K C 0.945 177.517 176.600 -0.047 0.000 1.048 106 K CA 1.864 58.141 56.287 -0.018 0.000 1.088 106 K CB 0.155 32.676 32.500 0.035 0.000 0.884 106 K HN 1.184 nan 8.250 nan 0.000 0.478 107 G N 1.973 110.696 108.800 -0.129 0.000 2.308 107 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.221 107 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.221 107 G C 0.329 175.093 174.900 -0.226 0.000 1.032 107 G CA 0.205 45.238 45.100 -0.111 0.000 0.623 107 G HN 0.622 nan 8.290 nan 0.000 0.506 108 S N 2.544 117.923 115.700 -0.535 0.000 2.558 108 S HA 0.425 4.894 4.470 -0.001 0.000 0.288 108 S C -0.174 174.241 174.600 -0.307 0.000 1.318 108 S CA 0.126 57.964 58.200 -0.603 0.000 1.056 108 S CB 1.284 63.773 63.200 -1.186 0.000 0.853 108 S HN 0.335 nan 8.310 nan 0.000 0.505 109 P HA 0.113 nan 4.420 nan 0.000 0.245 109 P C -0.037 177.199 177.300 -0.105 0.000 1.206 109 P CA 0.200 63.233 63.100 -0.113 0.000 0.781 109 P CB -0.048 31.616 31.700 -0.061 0.000 0.994 110 T N 0.338 114.814 114.554 -0.130 0.000 2.928 110 T HA 0.444 4.793 4.350 -0.001 0.000 0.284 110 T C 0.379 175.005 174.700 -0.124 0.000 1.008 110 T CA -0.289 61.764 62.100 -0.078 0.000 1.057 110 T CB 1.426 70.296 68.868 0.004 0.000 1.018 110 T HN 0.088 nan 8.240 nan 0.000 0.493 111 S N 0.394 116.041 115.700 -0.089 0.000 2.671 111 S HA 0.453 4.923 4.470 -0.001 0.000 0.299 111 S C 0.676 175.255 174.600 -0.034 0.000 1.116 111 S CA -0.986 57.114 58.200 -0.167 0.000 0.912 111 S CB 0.641 63.705 63.200 -0.226 0.000 1.130 111 S HN 0.720 nan 8.310 nan 0.000 0.501 112 Y N 0.458 120.605 120.300 -0.254 0.000 2.165 112 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 112 Y C 2.721 178.208 175.900 -0.689 0.000 1.155 112 Y CA 0.649 58.517 58.100 -0.386 0.000 1.164 112 Y CB -0.720 37.219 38.460 -0.867 0.000 0.978 112 Y HN 0.893 nan 8.280 nan 0.000 0.513 113 G N 0.275 108.640 108.800 -0.725 0.000 2.453 113 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.215 113 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.215 113 G C 1.250 175.789 174.900 -0.601 0.000 1.201 113 G CA 1.176 45.535 45.100 -1.235 0.000 0.784 113 G HN 0.398 nan 8.290 nan 0.000 0.545 114 E N -0.352 119.722 120.200 -0.211 0.000 2.085 114 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 114 E C 2.077 178.694 176.600 0.028 0.000 0.994 114 E CA 0.933 57.313 56.400 -0.034 0.000 0.801 114 E CB -0.275 29.430 29.700 0.009 0.000 0.743 114 E HN 0.404 nan 8.360 nan 0.000 0.453 115 F N 1.399 121.301 119.950 -0.079 0.000 2.043 115 F HA -0.310 4.215 4.527 -0.003 0.000 0.297 115 F C 2.203 177.987 175.800 -0.027 0.000 1.121 115 F CA 1.481 59.454 58.000 -0.045 0.000 1.199 115 F CB -0.666 38.324 39.000 -0.018 0.000 0.968 115 F HN 0.049 nan 8.300 nan 0.000 0.478 116 C N 0.724 119.968 119.300 -0.094 0.000 2.413 116 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 116 C C 2.648 177.653 174.990 0.025 0.000 1.265 116 C CA 1.344 60.318 59.018 -0.074 0.000 1.752 116 C CB -1.380 26.357 27.740 -0.004 0.000 1.998 116 C HN 0.563 nan 8.230 nan 0.000 0.489 117 E N 0.714 120.947 120.200 0.054 0.000 2.058 117 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 117 E C 2.231 178.883 176.600 0.086 0.000 0.997 117 E CA 1.187 57.676 56.400 0.149 0.000 0.801 117 E CB -0.245 29.553 29.700 0.163 0.000 0.746 117 E HN 0.604 nan 8.360 nan 0.000 0.450 118 K N 0.317 120.754 120.400 0.062 0.000 2.097 118 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 118 K C 1.301 177.923 176.600 0.037 0.000 1.049 118 K CA 1.296 57.626 56.287 0.072 0.000 0.933 118 K CB 0.013 32.590 32.500 0.129 0.000 0.717 118 K HN 0.170 nan 8.250 nan 0.000 0.442 119 H N -1.418 117.506 119.070 -0.243 0.000 2.526 119 H HA 0.203 4.758 4.556 -0.002 0.000 0.274 119 H C 0.995 176.279 175.328 -0.074 0.000 0.999 119 H CA 0.559 56.478 56.048 -0.214 0.000 1.157 119 H CB 0.779 30.288 29.762 -0.422 0.000 1.407 119 H HN 0.526 nan 8.280 nan 0.000 0.568 120 G N 0.631 109.477 108.800 0.077 0.000 2.205 120 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.261 120 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.261 120 G C 0.373 175.342 174.900 0.115 0.000 0.980 120 G CA 0.166 45.315 45.100 0.081 0.000 0.632 120 G HN 0.395 nan 8.290 nan 0.000 0.533 121 I N 1.492 122.148 120.570 0.144 0.000 2.581 121 I HA 0.110 4.279 4.170 -0.001 0.000 0.285 121 I C 0.802 177.060 176.117 0.234 0.000 1.129 121 I CA 0.353 61.759 61.300 0.177 0.000 1.397 121 I CB 0.534 38.618 38.000 0.140 0.000 1.399 121 I HN 0.024 nan 8.210 nan 0.000 0.537 122 K N 7.858 128.348 120.400 0.149 0.000 2.316 122 K HA 0.316 4.636 4.320 -0.001 0.000 0.289 122 K C -0.482 176.287 176.600 0.282 0.000 1.070 122 K CA -0.138 56.224 56.287 0.126 0.000 0.928 122 K CB 0.524 32.926 32.500 -0.165 0.000 1.039 122 K HN 0.437 nan 8.250 nan 0.000 0.480 123 F N 0.741 120.887 119.950 0.326 0.000 2.618 123 F HA 0.858 5.384 4.527 -0.002 0.000 0.332 123 F C -0.647 175.473 175.800 0.534 0.000 1.061 123 F CA -1.057 57.234 58.000 0.485 0.000 0.974 123 F CB 1.318 40.630 39.000 0.522 0.000 1.310 123 F HN 0.419 nan 8.300 nan 0.000 0.491 124 A N 0.435 123.455 122.820 0.333 0.000 2.588 124 A HA 0.563 4.882 4.320 -0.001 0.000 0.290 124 A C -2.060 175.629 177.584 0.174 0.000 1.136 124 A CA -0.901 51.099 52.037 -0.062 0.000 0.681 124 A CB 1.380 20.081 19.000 -0.499 0.000 1.282 124 A HN 0.800 nan 8.150 nan 0.000 0.421 125 D N 0.512 120.926 120.400 0.022 0.000 2.256 125 D HA 0.418 5.057 4.640 -0.001 0.000 0.246 125 D C -0.061 176.235 176.300 -0.006 0.000 1.042 125 D CA -0.335 53.715 54.000 0.083 0.000 0.841 125 D CB 1.786 42.627 40.800 0.068 0.000 1.223 125 D HN 0.640 nan 8.370 nan 0.000 0.470 126 K N -0.443 119.975 120.400 0.030 0.000 8.476 126 K HA -0.242 4.078 4.320 -0.001 0.000 0.488 126 K C -0.027 176.535 176.600 -0.064 0.000 0.381 126 K CA 1.436 57.717 56.287 -0.010 0.000 1.931 126 K CB -0.557 31.932 32.500 -0.019 0.000 0.770 126 K HN 0.354 nan 8.250 nan 0.000 0.953 127 L N -0.115 121.033 121.223 -0.124 0.000 2.359 127 L HA 0.481 4.820 4.340 -0.001 0.000 0.256 127 L C 0.075 176.770 176.870 -0.291 0.000 1.026 127 L CA -0.654 54.078 54.840 -0.180 0.000 0.828 127 L CB 1.055 43.020 42.059 -0.155 0.000 1.406 127 L HN 0.096 nan 8.230 nan 0.000 0.413 128 I N 3.370 123.752 120.570 -0.314 0.000 2.483 128 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 128 I C -1.676 174.165 176.117 -0.460 0.000 1.112 128 I CA -1.226 59.827 61.300 -0.411 0.000 1.350 128 I CB 0.459 38.312 38.000 -0.245 0.000 1.419 128 I HN 0.285 nan 8.210 nan 0.000 0.523 129 P HA -0.141 nan 4.420 nan 0.000 0.265 129 P C 0.488 177.588 177.300 -0.333 0.000 1.167 129 P CA 0.241 62.963 63.100 -0.631 0.000 0.760 129 P CB 0.740 31.785 31.700 -1.091 0.000 0.783 130 A N 3.511 126.212 122.820 -0.198 0.000 2.015 130 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 130 A C 2.003 179.570 177.584 -0.028 0.000 1.163 130 A CA 1.214 53.196 52.037 -0.091 0.000 0.646 130 A CB -0.623 18.332 19.000 -0.075 0.000 0.806 130 A HN 0.546 nan 8.150 nan 0.000 0.448 131 E N -0.659 119.523 120.200 -0.029 0.000 2.031 131 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 131 E C 1.828 178.552 176.600 0.207 0.000 0.994 131 E CA 1.259 57.704 56.400 0.074 0.000 0.800 131 E CB -0.295 29.459 29.700 0.089 0.000 0.752 131 E HN 0.813 nan 8.360 nan 0.000 0.447 132 W N 1.254 122.537 121.300 -0.030 0.000 2.315 132 W HA -0.146 4.513 4.660 -0.002 0.000 0.323 132 W C 2.360 178.868 176.519 -0.018 0.000 1.233 132 W CA 0.540 57.872 57.345 -0.021 0.000 1.267 132 W CB -1.344 28.101 29.460 -0.026 0.000 1.160 132 W HN 0.073 nan 8.180 nan 0.000 0.474 133 I N 0.185 120.885 120.570 0.216 0.000 2.381 133 I HA -0.346 3.824 4.170 -0.001 0.000 0.255 133 I C 2.182 178.344 176.117 0.075 0.000 1.140 133 I CA 1.547 62.911 61.300 0.107 0.000 1.404 133 I CB -0.633 37.394 38.000 0.045 0.000 1.075 133 I HN 0.066 nan 8.210 nan 0.000 0.433 134 K N 0.582 121.027 120.400 0.075 0.000 2.211 134 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 134 K C 0.404 177.036 176.600 0.053 0.000 1.052 134 K CA 0.064 56.382 56.287 0.051 0.000 0.973 134 K CB 0.030 32.553 32.500 0.039 0.000 0.766 134 K HN 0.356 nan 8.250 nan 0.000 0.466 135 E N 2.908 123.151 120.200 0.070 0.000 2.760 135 E HA -0.093 4.256 4.350 -0.001 0.000 0.268 135 E C -2.351 174.271 176.600 0.035 0.000 0.935 135 E CA -0.899 55.532 56.400 0.051 0.000 0.960 135 E CB 0.020 29.749 29.700 0.049 0.000 0.931 135 E HN 0.116 nan 8.360 nan 0.000 0.483 136 P HA -0.075 nan 4.420 nan 0.000 0.266 136 P C -0.366 176.946 177.300 0.020 0.000 1.215 136 P CA 0.258 63.371 63.100 0.021 0.000 0.763 136 P CB 0.538 32.249 31.700 0.018 0.000 0.806 137 K N 4.395 124.808 120.400 0.022 0.000 2.542 137 K HA -0.040 4.279 4.320 -0.001 0.000 0.276 137 K C 0.236 176.848 176.600 0.020 0.000 0.963 137 K CA 0.394 56.695 56.287 0.023 0.000 0.975 137 K CB 0.269 32.785 32.500 0.027 0.000 0.901 137 K HN 0.552 nan 8.250 nan 0.000 0.506 138 K N 2.092 122.504 120.400 0.020 0.000 2.498 138 K HA 0.269 4.588 4.320 -0.001 0.000 0.254 138 K C -1.057 175.552 176.600 0.016 0.000 0.933 138 K CA -1.120 55.176 56.287 0.016 0.000 0.806 138 K CB 1.490 33.996 32.500 0.010 0.000 1.301 138 K HN 0.300 nan 8.250 nan 0.000 0.432 139 E N 1.331 121.539 120.200 0.013 0.000 2.436 139 E HA 0.087 4.436 4.350 -0.001 0.000 0.262 139 E C -0.341 176.231 176.600 -0.047 0.000 1.063 139 E CA -0.182 56.221 56.400 0.005 0.000 0.944 139 E CB 1.037 30.747 29.700 0.015 0.000 0.950 139 E HN 0.408 nan 8.360 nan 0.000 0.444 140 V N 4.140 123.975 119.914 -0.133 0.000 2.495 140 V HA 0.247 4.367 4.120 -0.001 0.000 0.298 140 V C -1.981 173.866 176.094 -0.413 0.000 1.031 140 V CA -1.509 60.576 62.300 -0.359 0.000 0.871 140 V CB 1.805 33.157 31.823 -0.785 0.000 0.988 140 V HN 0.570 nan 8.190 nan 0.000 0.432 141 P HA 0.221 nan 4.420 nan 0.000 0.225 141 P C 0.689 177.919 177.300 -0.117 0.000 1.813 141 P CA -0.156 62.867 63.100 -0.129 0.000 1.013 141 P CB -0.171 31.494 31.700 -0.058 0.000 1.961 142 F N 0.893 120.880 119.950 0.061 0.000 2.287 142 F HA -0.222 4.304 4.527 -0.001 0.000 0.301 142 F C 1.896 177.721 175.800 0.041 0.000 1.069 142 F CA 1.069 59.102 58.000 0.055 0.000 1.372 142 F CB -0.500 38.529 39.000 0.047 0.000 1.056 142 F HN 0.137 nan 8.300 nan 0.000 0.523 143 D N 0.381 120.886 120.400 0.175 0.000 2.087 143 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 143 D C 2.234 178.594 176.300 0.099 0.000 0.993 143 D CA 1.041 55.112 54.000 0.118 0.000 0.828 143 D CB -0.586 40.264 40.800 0.084 0.000 0.968 143 D HN 0.185 nan 8.370 nan 0.000 0.448 144 R N 0.322 120.872 120.500 0.084 0.000 2.170 144 R HA -0.023 4.316 4.340 -0.001 0.000 0.242 144 R C 0.952 177.298 176.300 0.077 0.000 1.145 144 R CA 0.322 56.486 56.100 0.106 0.000 0.984 144 R CB -0.757 29.631 30.300 0.148 0.000 0.869 144 R HN 0.305 nan 8.270 nan 0.000 0.455 145 L N 1.141 122.399 121.223 0.057 0.000 2.343 145 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 145 L C 0.221 177.150 176.870 0.099 0.000 1.056 145 L CA -0.485 54.385 54.840 0.050 0.000 0.804 145 L CB 1.256 43.362 42.059 0.078 0.000 1.203 145 L HN -0.210 nan 8.230 nan 0.000 0.440 146 K N 2.286 122.728 120.400 0.070 0.000 2.159 146 K HA 0.424 4.743 4.320 -0.001 0.000 0.266 146 K C -0.564 176.076 176.600 0.066 0.000 0.975 146 K CA -0.809 55.517 56.287 0.065 0.000 0.865 146 K CB 1.918 34.447 32.500 0.047 0.000 1.087 146 K HN 0.525 nan 8.250 nan 0.000 0.446 147 R N 2.137 122.668 120.500 0.052 0.000 2.528 147 R HA 0.175 4.514 4.340 -0.001 0.000 0.271 147 R C -0.091 176.219 176.300 0.016 0.000 1.056 147 R CA -0.673 55.447 56.100 0.034 0.000 1.117 147 R CB 0.738 31.042 30.300 0.007 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 0.003 0.000 2.780 148 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 148 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543