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 2fxa_1_A DATA FIRST_RESID 6 DATA SEQUENCE PPYDVKEALV FTQKXAQLSK ALWKSIEKDW QQWLKPYDLN INEHHILWIA DATA SEQUENCE YQLNGASISE IAKFGVXHVS TAFNFSKKLE ERGYLRFSKR XXXXXXTYVQ DATA SEQUENCE LTEEGTEVFW SLLEEFDPTR NAVFKGSQPL YHLFGKFPEV AEXXCXIRHI DATA SEQUENCE YGDDFXEIFE TS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.216 177.300 -0.140 0.000 1.155 6 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 6 P CB 0.000 31.621 31.700 -0.131 0.000 0.726 7 P HA -0.148 nan 4.420 nan 0.000 0.209 7 P C 0.091 177.372 177.300 -0.032 0.000 1.167 7 P CA 1.554 64.603 63.100 -0.084 0.000 0.941 7 P CB -0.220 31.443 31.700 -0.062 0.000 0.787 8 Y N -2.598 117.689 120.300 -0.022 0.000 2.524 8 Y HA 0.604 5.151 4.550 -0.005 0.000 0.344 8 Y C -0.294 175.599 175.900 -0.011 0.000 1.012 8 Y CA -2.111 55.975 58.100 -0.024 0.000 1.068 8 Y CB 0.507 38.949 38.460 -0.030 0.000 1.249 8 Y HN -0.242 nan 8.280 nan 0.000 0.468 9 D N 1.685 122.144 120.400 0.098 0.000 2.383 9 D HA -0.026 4.611 4.640 -0.005 0.000 0.252 9 D C 0.853 177.296 176.300 0.239 0.000 1.166 9 D CA 0.184 54.235 54.000 0.085 0.000 0.879 9 D CB 1.979 42.817 40.800 0.064 0.000 1.164 9 D HN 0.654 nan 8.370 nan 0.000 0.462 10 V N 5.089 125.131 119.914 0.213 0.000 2.568 10 V HA -0.225 3.892 4.120 -0.005 0.000 0.253 10 V C 2.013 178.203 176.094 0.160 0.000 1.072 10 V CA 1.826 64.289 62.300 0.272 0.000 1.084 10 V CB -0.193 31.748 31.823 0.197 0.000 0.676 10 V HN 0.532 nan 8.190 nan 0.000 0.469 11 K N -0.403 120.065 120.400 0.112 0.000 2.057 11 K HA -0.170 4.148 4.320 -0.005 0.000 0.206 11 K C 2.115 178.771 176.600 0.092 0.000 1.050 11 K CA 1.913 58.250 56.287 0.084 0.000 0.935 11 K CB -0.164 32.372 32.500 0.061 0.000 0.715 11 K HN 0.598 nan 8.250 nan 0.000 0.439 12 E N 0.483 120.745 120.200 0.105 0.000 2.072 12 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 12 E C 2.084 178.760 176.600 0.127 0.000 0.985 12 E CA 0.888 57.350 56.400 0.104 0.000 0.801 12 E CB -0.091 29.662 29.700 0.088 0.000 0.750 12 E HN 0.309 nan 8.360 nan 0.000 0.452 13 A N 1.363 124.257 122.820 0.123 0.000 1.917 13 A HA -0.216 4.101 4.320 -0.005 0.000 0.219 13 A C 2.178 179.834 177.584 0.121 0.000 1.182 13 A CA 1.316 53.402 52.037 0.082 0.000 0.633 13 A CB -0.599 18.371 19.000 -0.050 0.000 0.819 13 A HN 0.241 nan 8.150 nan 0.000 0.448 14 L N -0.270 121.010 121.223 0.095 0.000 2.027 14 L HA -0.093 4.244 4.340 -0.005 0.000 0.206 14 L C 2.419 179.329 176.870 0.066 0.000 1.074 14 L CA 1.947 56.827 54.840 0.067 0.000 0.745 14 L CB -0.591 41.503 42.059 0.058 0.000 0.898 14 L HN 0.146 nan 8.230 nan 0.000 0.433 15 V N -0.370 119.595 119.914 0.085 0.000 2.287 15 V HA -0.333 3.784 4.120 -0.005 0.000 0.248 15 V C 2.348 178.502 176.094 0.101 0.000 1.053 15 V CA 2.263 64.611 62.300 0.081 0.000 1.027 15 V CB -0.881 30.994 31.823 0.086 0.000 0.646 15 V HN 0.572 nan 8.190 nan 0.000 0.447 16 F N 1.288 121.237 119.950 -0.001 0.000 2.069 16 F HA -0.233 4.291 4.527 -0.005 0.000 0.298 16 F C 2.483 178.276 175.800 -0.011 0.000 1.113 16 F CA 2.421 60.416 58.000 -0.008 0.000 1.214 16 F CB -0.873 38.114 39.000 -0.022 0.000 0.978 16 F HN 0.112 nan 8.300 nan 0.000 0.474 17 T N 0.988 115.466 114.554 -0.126 0.000 2.665 17 T HA -0.305 4.043 4.350 -0.005 0.000 0.268 17 T C 1.927 176.518 174.700 -0.183 0.000 1.035 17 T CA 1.960 63.943 62.100 -0.196 0.000 1.151 17 T CB -0.514 68.336 68.868 -0.030 0.000 0.862 17 T HN 0.643 nan 8.240 nan 0.000 0.438 18 Q N 1.150 120.892 119.800 -0.098 0.000 2.230 18 Q HA 0.028 4.365 4.340 -0.005 0.000 0.202 18 Q C 1.401 177.347 176.000 -0.090 0.000 0.963 18 Q CA 0.744 56.505 55.803 -0.070 0.000 0.866 18 Q CB -0.171 28.553 28.738 -0.024 0.000 0.931 18 Q HN 0.416 nan 8.270 nan 0.000 0.452 22 Q N 0.751 120.535 119.800 -0.026 0.000 2.050 22 Q HA 0.014 4.351 4.340 -0.005 0.000 0.202 22 Q C 1.823 177.831 176.000 0.014 0.000 0.980 22 Q CA 2.435 58.238 55.803 -0.001 0.000 0.840 22 Q CB -0.430 28.303 28.738 -0.007 0.000 0.898 22 Q HN 0.692 nan 8.270 nan 0.000 0.424 23 L N -0.240 120.983 121.223 -0.001 0.000 2.056 23 L HA -0.143 4.194 4.340 -0.005 0.000 0.207 23 L C 2.590 179.487 176.870 0.046 0.000 1.078 23 L CA 1.389 56.240 54.840 0.018 0.000 0.749 23 L CB -0.642 41.418 42.059 0.002 0.000 0.901 23 L HN 0.314 nan 8.230 nan 0.000 0.433 24 S N -0.142 115.581 115.700 0.039 0.000 2.383 24 S HA -0.222 4.245 4.470 -0.005 0.000 0.227 24 S C 2.081 176.764 174.600 0.139 0.000 1.026 24 S CA 1.385 59.631 58.200 0.076 0.000 0.981 24 S CB -0.025 63.195 63.200 0.034 0.000 0.818 24 S HN 0.312 nan 8.310 nan 0.000 0.472 25 K N 0.514 120.983 120.400 0.114 0.000 2.057 25 K HA 0.042 4.359 4.320 -0.005 0.000 0.206 25 K C 2.266 178.955 176.600 0.148 0.000 1.050 25 K CA 1.066 57.446 56.287 0.155 0.000 0.935 25 K CB -0.564 32.000 32.500 0.105 0.000 0.715 25 K HN 0.403 nan 8.250 nan 0.000 0.439 26 A N 1.430 124.308 122.820 0.096 0.000 1.883 26 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 26 A C 2.083 179.717 177.584 0.083 0.000 1.186 26 A CA 1.602 53.682 52.037 0.071 0.000 0.624 26 A CB -0.727 18.303 19.000 0.050 0.000 0.822 26 A HN 0.399 nan 8.150 nan 0.000 0.444 27 L N -1.054 120.236 121.223 0.113 0.000 2.017 27 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 27 L C 2.357 179.336 176.870 0.183 0.000 1.073 27 L CA 2.188 57.104 54.840 0.127 0.000 0.745 27 L CB -0.600 41.538 42.059 0.131 0.000 0.894 27 L HN 0.704 nan 8.230 nan 0.000 0.432 28 W N 0.444 121.781 121.300 0.062 0.000 2.363 28 W HA -0.206 4.452 4.660 -0.003 0.000 0.296 28 W C 1.979 178.550 176.519 0.086 0.000 1.212 28 W CA 1.079 58.474 57.345 0.083 0.000 1.260 28 W CB 0.026 29.535 29.460 0.082 0.000 1.131 28 W HN 0.114 nan 8.180 nan 0.000 0.530 29 K N 0.422 120.752 120.400 -0.117 0.000 2.097 29 K HA -0.152 4.165 4.320 -0.005 0.000 0.206 29 K C 2.248 178.717 176.600 -0.218 0.000 1.049 29 K CA 1.485 57.639 56.287 -0.221 0.000 0.933 29 K CB -1.031 31.444 32.500 -0.042 0.000 0.717 29 K HN 0.139 nan 8.250 nan 0.000 0.442 30 S N 0.714 116.344 115.700 -0.117 0.000 2.355 30 S HA -0.061 4.406 4.470 -0.005 0.000 0.222 30 S C 2.091 176.626 174.600 -0.109 0.000 1.031 30 S CA 0.761 58.915 58.200 -0.078 0.000 0.993 30 S CB -0.128 63.061 63.200 -0.018 0.000 0.859 30 S HN 0.198 nan 8.310 nan 0.000 0.453 31 I N 1.516 122.002 120.570 -0.140 0.000 2.179 31 I HA -0.135 4.032 4.170 -0.005 0.000 0.242 31 I C 2.719 178.719 176.117 -0.194 0.000 1.088 31 I CA 1.689 62.921 61.300 -0.114 0.000 1.357 31 I CB -0.412 37.590 38.000 0.002 0.000 1.051 31 I HN 0.467 nan 8.210 nan 0.000 0.409 32 E N 1.300 121.116 120.200 -0.640 0.000 2.070 32 E HA -0.344 4.004 4.350 -0.005 0.000 0.197 32 E C 2.246 178.714 176.600 -0.220 0.000 1.004 32 E CA 1.794 57.806 56.400 -0.646 0.000 0.805 32 E CB -0.061 28.988 29.700 -1.084 0.000 0.744 32 E HN 0.334 nan 8.360 nan 0.000 0.451 33 K N 0.120 120.412 120.400 -0.181 0.000 2.057 33 K HA -0.185 4.132 4.320 -0.005 0.000 0.207 33 K C 1.672 178.278 176.600 0.010 0.000 1.049 33 K CA 1.861 58.105 56.287 -0.072 0.000 0.931 33 K CB -0.011 32.448 32.500 -0.069 0.000 0.714 33 K HN 0.085 nan 8.250 nan 0.000 0.440 34 D N -0.320 120.095 120.400 0.024 0.000 2.178 34 D HA -0.166 4.471 4.640 -0.005 0.000 0.202 34 D C 1.490 177.922 176.300 0.220 0.000 0.974 34 D CA 0.644 54.685 54.000 0.068 0.000 0.841 34 D CB -0.197 40.610 40.800 0.013 0.000 0.953 34 D HN 0.400 nan 8.370 nan 0.000 0.478 35 W N 1.790 123.111 121.300 0.036 0.000 2.453 35 W HA 0.001 4.658 4.660 -0.005 0.000 0.289 35 W C 1.954 178.551 176.519 0.130 0.000 1.215 35 W CA 0.767 58.213 57.345 0.168 0.000 1.297 35 W CB -0.461 29.045 29.460 0.076 0.000 1.113 35 W HN 0.039 nan 8.180 nan 0.000 0.551 36 Q N -0.412 119.508 119.800 0.201 0.000 2.124 36 Q HA -0.234 4.103 4.340 -0.005 0.000 0.202 36 Q C 2.244 178.322 176.000 0.129 0.000 0.977 36 Q CA 1.500 57.348 55.803 0.074 0.000 0.850 36 Q CB -0.322 28.415 28.738 -0.001 0.000 0.901 36 Q HN 0.195 nan 8.270 nan 0.000 0.429 37 Q N -0.543 119.354 119.800 0.160 0.000 2.079 37 Q HA -0.164 4.173 4.340 -0.005 0.000 0.200 37 Q C 1.722 177.870 176.000 0.246 0.000 0.974 37 Q CA 0.951 56.845 55.803 0.151 0.000 0.840 37 Q CB -0.307 28.492 28.738 0.101 0.000 0.898 37 Q HN 0.509 nan 8.270 nan 0.000 0.430 38 W N 1.317 122.667 121.300 0.084 0.000 2.325 38 W HA -0.159 4.499 4.660 -0.004 0.000 0.299 38 W C 1.449 178.031 176.519 0.106 0.000 1.215 38 W CA 1.215 58.613 57.345 0.088 0.000 1.244 38 W CB -0.439 29.092 29.460 0.118 0.000 1.140 38 W HN 0.080 nan 8.180 nan 0.000 0.523 39 L N 0.286 121.622 121.223 0.189 0.000 2.592 39 L HA 0.024 4.361 4.340 -0.005 0.000 0.227 39 L C 2.271 179.212 176.870 0.118 0.000 1.127 39 L CA 0.259 55.105 54.840 0.009 0.000 0.884 39 L CB -0.598 41.418 42.059 -0.071 0.000 1.065 39 L HN -0.162 nan 8.230 nan 0.000 0.457 40 K N 1.263 121.743 120.400 0.134 0.000 2.026 40 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 40 K C -0.491 176.151 176.600 0.069 0.000 1.048 40 K CA 1.450 57.791 56.287 0.089 0.000 0.929 40 K CB -0.611 31.933 32.500 0.074 0.000 0.713 40 K HN 0.154 nan 8.250 nan 0.000 0.439 41 P HA -0.132 nan 4.420 nan 0.000 0.226 41 P C 0.058 177.199 177.300 -0.265 0.000 1.146 41 P CA 1.186 64.216 63.100 -0.116 0.000 0.773 41 P CB 0.080 31.662 31.700 -0.198 0.000 0.772 42 Y N -2.011 118.276 120.300 -0.022 0.000 2.444 42 Y HA 0.171 4.718 4.550 -0.005 0.000 0.249 42 Y C 0.615 176.524 175.900 0.016 0.000 1.134 42 Y CA -0.443 57.649 58.100 -0.013 0.000 1.261 42 Y CB -0.341 38.074 38.460 -0.076 0.000 1.143 42 Y HN -0.111 nan 8.280 nan 0.000 0.523 43 D N 0.916 121.388 120.400 0.120 0.000 2.689 43 D HA -0.203 4.434 4.640 -0.005 0.000 0.237 43 D C -1.088 175.264 176.300 0.085 0.000 1.148 43 D CA 0.556 54.602 54.000 0.078 0.000 0.656 43 D CB -1.139 39.695 40.800 0.056 0.000 1.050 43 D HN 0.277 nan 8.370 nan 0.000 0.426 44 L N 0.565 121.828 121.223 0.068 0.000 2.329 44 L HA 0.393 4.730 4.340 -0.005 0.000 0.279 44 L C 1.005 177.845 176.870 -0.051 0.000 1.014 44 L CA -1.003 53.855 54.840 0.029 0.000 0.814 44 L CB 1.553 43.617 42.059 0.009 0.000 1.257 44 L HN 0.089 nan 8.230 nan 0.000 0.424 45 N N 1.973 120.618 118.700 -0.092 0.000 2.441 45 N HA 0.069 4.806 4.740 -0.005 0.000 0.251 45 N C 1.216 176.538 175.510 -0.313 0.000 1.242 45 N CA 0.134 53.055 53.050 -0.215 0.000 0.898 45 N CB 1.064 39.329 38.487 -0.369 0.000 1.100 45 N HN 0.591 nan 8.380 nan 0.000 0.443 46 I N 2.691 122.992 120.570 -0.448 0.000 2.145 46 I HA -0.395 3.772 4.170 -0.005 0.000 0.244 46 I C 1.865 177.659 176.117 -0.538 0.000 1.075 46 I CA 1.566 62.394 61.300 -0.786 0.000 1.332 46 I CB -0.338 37.103 38.000 -0.931 0.000 1.033 46 I HN 0.649 nan 8.210 nan 0.000 0.410 47 N N 0.031 118.449 118.700 -0.469 0.000 2.149 47 N HA -0.210 4.527 4.740 -0.005 0.000 0.188 47 N C 1.698 177.036 175.510 -0.286 0.000 1.019 47 N CA 1.097 53.915 53.050 -0.388 0.000 0.857 47 N CB -0.013 38.065 38.487 -0.682 0.000 0.997 47 N HN 0.432 nan 8.380 nan 0.000 0.426 48 E N -0.098 119.884 120.200 -0.363 0.000 2.047 48 E HA -0.207 4.140 4.350 -0.005 0.000 0.191 48 E C 1.809 178.486 176.600 0.127 0.000 0.987 48 E CA 0.780 57.131 56.400 -0.081 0.000 0.799 48 E CB -0.185 29.486 29.700 -0.049 0.000 0.752 48 E HN 0.492 nan 8.360 nan 0.000 0.449 49 H N -0.136 118.938 119.070 0.008 0.000 2.352 49 H HA -0.188 4.365 4.556 -0.005 0.000 0.299 49 H C 2.224 177.777 175.328 0.375 0.000 1.097 49 H CA 1.687 57.829 56.048 0.156 0.000 1.311 49 H CB 0.052 29.906 29.762 0.154 0.000 1.377 49 H HN 0.288 nan 8.280 nan 0.000 0.504 50 H N -0.172 119.027 119.070 0.216 0.000 2.353 50 H HA -0.116 4.438 4.556 -0.003 0.000 0.300 50 H C 2.490 177.927 175.328 0.182 0.000 1.090 50 H CA 1.204 57.380 56.048 0.214 0.000 1.327 50 H CB 0.164 30.027 29.762 0.168 0.000 1.383 50 H HN 0.311 nan 8.280 nan 0.000 0.508 51 I N 0.574 121.280 120.570 0.227 0.000 2.163 51 I HA -0.329 3.838 4.170 -0.005 0.000 0.243 51 I C 2.273 178.477 176.117 0.146 0.000 1.085 51 I CA 1.051 62.433 61.300 0.137 0.000 1.347 51 I CB -0.218 37.843 38.000 0.103 0.000 1.044 51 I HN 0.300 nan 8.210 nan 0.000 0.408 52 L N -0.637 120.697 121.223 0.185 0.000 2.042 52 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 52 L C 2.528 179.406 176.870 0.013 0.000 1.076 52 L CA 1.428 56.338 54.840 0.116 0.000 0.749 52 L CB -0.728 41.472 42.059 0.234 0.000 0.893 52 L HN 0.537 nan 8.230 nan 0.000 0.432 53 W N 1.183 122.510 121.300 0.046 0.000 2.355 53 W HA -0.187 4.469 4.660 -0.006 0.000 0.309 53 W C 2.334 178.849 176.519 -0.008 0.000 1.206 53 W CA 1.638 59.020 57.345 0.062 0.000 1.284 53 W CB -0.208 29.291 29.460 0.065 0.000 1.145 53 W HN 0.099 nan 8.180 nan 0.000 0.502 54 I N 0.775 121.515 120.570 0.283 0.000 2.202 54 I HA -0.284 3.883 4.170 -0.005 0.000 0.242 54 I C 2.697 178.819 176.117 0.009 0.000 1.091 54 I CA 1.623 62.995 61.300 0.120 0.000 1.368 54 I CB -1.075 36.983 38.000 0.098 0.000 1.058 54 I HN -0.145 nan 8.210 nan 0.000 0.410 55 A N 0.080 122.900 122.820 -0.000 0.000 1.940 55 A HA -0.294 4.024 4.320 -0.005 0.000 0.219 55 A C 2.302 179.823 177.584 -0.105 0.000 1.176 55 A CA 1.752 53.766 52.037 -0.040 0.000 0.631 55 A CB -1.035 17.942 19.000 -0.039 0.000 0.814 55 A HN 0.548 nan 8.150 nan 0.000 0.446 56 Y N 0.083 120.175 120.300 -0.347 0.000 2.133 56 Y HA -0.208 4.339 4.550 -0.005 0.000 0.287 56 Y C 2.626 178.322 175.900 -0.340 0.000 1.134 56 Y CA 2.145 59.953 58.100 -0.487 0.000 1.133 56 Y CB -0.234 37.592 38.460 -1.057 0.000 0.987 56 Y HN 0.270 nan 8.280 nan 0.000 0.502 57 Q N 0.414 120.089 119.800 -0.209 0.000 2.077 57 Q HA -0.182 4.156 4.340 -0.005 0.000 0.206 57 Q C 2.240 178.087 176.000 -0.255 0.000 0.989 57 Q CA 1.920 57.599 55.803 -0.207 0.000 0.853 57 Q CB -0.588 28.105 28.738 -0.074 0.000 0.907 57 Q HN 0.566 nan 8.270 nan 0.000 0.418 58 L N 0.272 121.369 121.223 -0.210 0.000 2.558 58 L HA 0.051 4.389 4.340 -0.005 0.000 0.225 58 L C -0.124 176.644 176.870 -0.169 0.000 1.128 58 L CA -0.078 54.654 54.840 -0.179 0.000 0.868 58 L CB -0.073 41.911 42.059 -0.126 0.000 1.006 58 L HN 0.244 nan 8.230 nan 0.000 0.454 59 N N 1.273 119.848 118.700 -0.209 0.000 2.756 59 N HA -0.139 4.598 4.740 -0.005 0.000 0.248 59 N C 0.274 175.735 175.510 -0.082 0.000 1.062 59 N CA 1.099 54.044 53.050 -0.175 0.000 0.696 59 N CB -1.253 37.130 38.487 -0.173 0.000 0.946 59 N HN 0.576 nan 8.380 nan 0.000 0.548 60 G N -1.635 107.152 108.800 -0.023 0.000 2.770 60 G HA2 0.505 4.462 3.960 -0.005 0.000 0.686 60 G HA3 0.505 4.462 3.960 -0.005 0.000 0.686 60 G C -0.951 173.988 174.900 0.064 0.000 1.180 60 G CA -0.041 45.135 45.100 0.125 0.000 0.767 60 G HN 1.129 nan 8.290 nan 0.000 0.646 61 A N 0.871 123.782 122.820 0.152 0.000 2.547 61 A HA 1.032 5.349 4.320 -0.005 0.000 0.297 61 A C 0.261 177.933 177.584 0.146 0.000 1.056 61 A CA 0.544 52.643 52.037 0.103 0.000 0.688 61 A CB 1.259 20.306 19.000 0.078 0.000 1.282 61 A HN 2.505 nan 8.150 nan 0.000 0.400 62 S N 1.482 117.261 115.700 0.133 0.000 2.614 62 S HA 0.443 4.910 4.470 -0.005 0.000 0.265 62 S C 1.041 175.714 174.600 0.121 0.000 1.303 62 S CA -0.581 57.704 58.200 0.142 0.000 1.000 62 S CB 0.320 63.592 63.200 0.119 0.000 0.935 62 S HN 0.545 nan 8.310 nan 0.000 0.551 63 I N 1.795 122.451 120.570 0.144 0.000 2.361 63 I HA -0.142 4.025 4.170 -0.005 0.000 0.251 63 I C 2.722 178.912 176.117 0.122 0.000 1.133 63 I CA 1.791 63.188 61.300 0.161 0.000 1.413 63 I CB -2.057 36.102 38.000 0.266 0.000 1.073 63 I HN 0.933 nan 8.210 nan 0.000 0.424 64 S N 0.128 115.885 115.700 0.095 0.000 2.436 64 S HA -0.079 4.388 4.470 -0.005 0.000 0.228 64 S C 1.687 176.292 174.600 0.008 0.000 1.014 64 S CA 0.427 58.657 58.200 0.050 0.000 0.950 64 S CB -0.324 62.897 63.200 0.035 0.000 0.784 64 S HN 0.493 nan 8.310 nan 0.000 0.504 65 E N 1.273 121.497 120.200 0.039 0.000 2.077 65 E HA -0.042 4.306 4.350 -0.005 0.000 0.193 65 E C 1.924 178.592 176.600 0.114 0.000 0.989 65 E CA 1.394 57.828 56.400 0.057 0.000 0.800 65 E CB -0.424 29.404 29.700 0.213 0.000 0.746 65 E HN 0.555 nan 8.360 nan 0.000 0.452 66 I N 1.338 121.976 120.570 0.114 0.000 2.179 66 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 66 I C 2.566 178.712 176.117 0.047 0.000 1.088 66 I CA 1.063 62.419 61.300 0.093 0.000 1.357 66 I CB -0.316 37.733 38.000 0.082 0.000 1.051 66 I HN 0.085 nan 8.210 nan 0.000 0.409 67 A N 0.650 123.499 122.820 0.048 0.000 1.883 67 A HA -0.302 4.015 4.320 -0.005 0.000 0.217 67 A C 2.415 179.995 177.584 -0.008 0.000 1.186 67 A CA 2.222 54.280 52.037 0.034 0.000 0.624 67 A CB -0.630 18.396 19.000 0.044 0.000 0.822 67 A HN 0.387 nan 8.150 nan 0.000 0.444 68 K N -1.268 119.089 120.400 -0.072 0.000 2.001 68 K HA -0.106 4.211 4.320 -0.005 0.000 0.208 68 K C 1.725 178.312 176.600 -0.023 0.000 1.048 68 K CA 1.769 57.980 56.287 -0.125 0.000 0.932 68 K CB -0.332 31.951 32.500 -0.363 0.000 0.715 68 K HN 0.470 nan 8.250 nan 0.000 0.437 69 F N -0.077 119.909 119.950 0.060 0.000 2.456 69 F HA 0.080 4.606 4.527 -0.002 0.000 0.298 69 F C 2.162 177.854 175.800 -0.180 0.000 1.104 69 F CA 0.558 58.503 58.000 -0.092 0.000 1.435 69 F CB 0.088 38.962 39.000 -0.210 0.000 1.078 69 F HN 0.209 nan 8.300 nan 0.000 0.546 70 G N -0.203 108.539 108.800 -0.097 0.000 3.042 70 G HA2 0.306 4.263 3.960 -0.005 0.000 0.212 70 G HA3 0.306 4.263 3.960 -0.005 0.000 0.212 70 G C 0.437 175.269 174.900 -0.112 0.000 1.166 70 G CA 0.323 45.149 45.100 -0.457 0.000 0.767 70 G HN 0.085 nan 8.290 nan 0.000 0.546 74 V N 1.211 121.228 119.914 0.172 0.000 2.568 74 V HA -0.228 3.889 4.120 -0.005 0.000 0.253 74 V C 1.920 178.125 176.094 0.185 0.000 1.072 74 V CA 2.700 65.090 62.300 0.149 0.000 1.084 74 V CB -0.250 31.635 31.823 0.103 0.000 0.676 74 V HN 0.804 nan 8.190 nan 0.000 0.469 75 S N -0.861 114.939 115.700 0.166 0.000 2.355 75 S HA -0.178 4.289 4.470 -0.005 0.000 0.222 75 S C 1.972 176.667 174.600 0.159 0.000 1.031 75 S CA 2.066 60.354 58.200 0.147 0.000 0.993 75 S CB -0.309 62.934 63.200 0.072 0.000 0.859 75 S HN 0.800 nan 8.310 nan 0.000 0.453 76 T N 2.146 116.792 114.554 0.153 0.000 2.746 76 T HA -0.048 4.299 4.350 -0.005 0.000 0.267 76 T C 2.041 176.877 174.700 0.228 0.000 1.039 76 T CA 1.266 63.450 62.100 0.141 0.000 1.142 76 T CB -0.588 68.428 68.868 0.248 0.000 0.866 76 T HN 0.452 nan 8.240 nan 0.000 0.444 77 A N 1.056 124.028 122.820 0.253 0.000 1.902 77 A HA -0.047 4.270 4.320 -0.005 0.000 0.217 77 A C 2.030 179.755 177.584 0.236 0.000 1.181 77 A CA 1.419 53.604 52.037 0.246 0.000 0.623 77 A CB -1.011 18.103 19.000 0.190 0.000 0.818 77 A HN 0.464 nan 8.150 nan 0.000 0.443 78 F N 1.522 121.554 119.950 0.137 0.000 2.075 78 F HA -0.212 4.318 4.527 0.005 0.000 0.297 78 F C 2.067 177.939 175.800 0.120 0.000 1.113 78 F CA 2.091 60.183 58.000 0.153 0.000 1.218 78 F CB -0.320 38.745 39.000 0.107 0.000 0.984 78 F HN 0.224 nan 8.300 nan 0.000 0.472 79 N N 0.242 118.984 118.700 0.071 0.000 2.036 79 N HA -0.229 4.508 4.740 -0.005 0.000 0.195 79 N C 1.769 177.158 175.510 -0.202 0.000 1.037 79 N CA 1.975 54.946 53.050 -0.131 0.000 0.855 79 N CB -0.992 37.347 38.487 -0.247 0.000 1.033 79 N HN 0.273 nan 8.380 nan 0.000 0.423 80 F N 1.053 121.005 119.950 0.003 0.000 2.259 80 F HA 0.071 4.595 4.527 -0.005 0.000 0.298 80 F C 2.478 178.268 175.800 -0.018 0.000 1.088 80 F CA 0.439 58.440 58.000 0.002 0.000 1.358 80 F CB -0.547 38.473 39.000 0.034 0.000 1.040 80 F HN -0.065 nan 8.300 nan 0.000 0.505 81 S N -0.191 115.585 115.700 0.125 0.000 2.368 81 S HA -0.212 4.255 4.470 -0.005 0.000 0.225 81 S C 2.044 176.695 174.600 0.086 0.000 1.030 81 S CA 1.251 59.477 58.200 0.043 0.000 0.999 81 S CB -0.244 62.932 63.200 -0.040 0.000 0.844 81 S HN 0.110 nan 8.310 nan 0.000 0.459 82 K N 1.806 122.167 120.400 -0.064 0.000 2.032 82 K HA 0.004 4.322 4.320 -0.005 0.000 0.209 82 K C 1.986 178.561 176.600 -0.042 0.000 1.048 82 K CA 1.422 57.623 56.287 -0.143 0.000 0.927 82 K CB -0.300 31.936 32.500 -0.440 0.000 0.712 82 K HN 0.197 nan 8.250 nan 0.000 0.441 83 K N 0.001 120.390 120.400 -0.019 0.000 2.044 83 K HA -0.147 4.170 4.320 -0.005 0.000 0.210 83 K C 2.108 178.711 176.600 0.005 0.000 1.049 83 K CA 1.762 58.058 56.287 0.014 0.000 0.927 83 K CB -0.322 32.237 32.500 0.098 0.000 0.713 83 K HN 0.130 nan 8.250 nan 0.000 0.443 84 L N 0.762 122.015 121.223 0.049 0.000 2.083 84 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 84 L C 2.627 179.500 176.870 0.005 0.000 1.083 84 L CA 1.201 56.056 54.840 0.026 0.000 0.752 84 L CB -0.372 41.754 42.059 0.111 0.000 0.899 84 L HN 0.330 nan 8.230 nan 0.000 0.433 85 E N 0.457 120.698 120.200 0.068 0.000 2.077 85 E HA -0.297 4.050 4.350 -0.005 0.000 0.193 85 E C 2.034 178.643 176.600 0.014 0.000 0.989 85 E CA 1.488 57.946 56.400 0.096 0.000 0.800 85 E CB 0.090 29.936 29.700 0.242 0.000 0.746 85 E HN 0.474 nan 8.360 nan 0.000 0.452 86 E N 0.562 120.748 120.200 -0.022 0.000 2.049 86 E HA -0.207 4.140 4.350 -0.005 0.000 0.198 86 E C 2.117 178.662 176.600 -0.092 0.000 1.007 86 E CA 1.352 57.722 56.400 -0.050 0.000 0.809 86 E CB -0.012 29.657 29.700 -0.052 0.000 0.749 86 E HN 0.104 nan 8.360 nan 0.000 0.450 87 R N -1.099 119.293 120.500 -0.180 0.000 2.328 87 R HA -0.026 4.311 4.340 -0.005 0.000 0.207 87 R C 1.023 177.121 176.300 -0.335 0.000 1.056 87 R CA 0.598 56.492 56.100 -0.343 0.000 1.016 87 R CB -0.035 29.881 30.300 -0.640 0.000 0.872 87 R HN 0.434 nan 8.270 nan 0.000 0.471 88 G N -0.382 108.338 108.800 -0.133 0.000 2.137 88 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.237 88 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.237 88 G C 0.206 175.254 174.900 0.247 0.000 1.002 88 G CA 0.023 45.148 45.100 0.041 0.000 0.702 88 G HN 0.305 nan 8.290 nan 0.000 0.515 89 Y N -0.799 119.527 120.300 0.043 0.000 2.509 89 Y HA 0.537 5.084 4.550 -0.005 0.000 0.270 89 Y C 1.679 177.589 175.900 0.017 0.000 1.103 89 Y CA -0.356 57.767 58.100 0.039 0.000 1.278 89 Y CB 0.291 38.780 38.460 0.049 0.000 1.087 89 Y HN 0.289 nan 8.280 nan 0.000 0.542 90 L N -0.111 121.207 121.223 0.160 0.000 2.350 90 L HA 0.556 4.893 4.340 -0.005 0.000 0.260 90 L C -0.323 176.562 176.870 0.025 0.000 1.015 90 L CA -0.984 53.880 54.840 0.041 0.000 0.821 90 L CB 3.144 45.184 42.059 -0.032 0.000 1.370 90 L HN -0.228 nan 8.230 nan 0.000 0.416 91 R N 1.079 121.548 120.500 -0.052 0.000 2.561 91 R HA 0.486 4.823 4.340 -0.005 0.000 0.297 91 R C -1.582 174.633 176.300 -0.142 0.000 0.969 91 R CA -0.583 55.506 56.100 -0.018 0.000 0.879 91 R CB 1.622 31.901 30.300 -0.035 0.000 1.178 91 R HN 0.336 nan 8.270 nan 0.000 0.445 92 F N 1.825 121.710 119.950 -0.109 0.000 2.427 92 F HA 0.294 4.815 4.527 -0.008 0.000 0.352 92 F C 0.509 176.185 175.800 -0.206 0.000 1.100 92 F CA 0.520 58.438 58.000 -0.137 0.000 1.191 92 F CB 1.607 40.575 39.000 -0.053 0.000 1.128 92 F HN 0.421 nan 8.300 nan 0.000 0.533 93 S N 2.308 117.852 115.700 -0.259 0.000 2.776 93 S HA 0.666 5.133 4.470 -0.005 0.000 0.292 93 S C -1.275 173.186 174.600 -0.231 0.000 1.187 93 S CA -1.244 56.755 58.200 -0.334 0.000 0.834 93 S CB 2.399 65.226 63.200 -0.621 0.000 1.199 93 S HN 0.509 nan 8.310 nan 0.000 0.514 94 K N 0.734 121.137 120.400 0.005 0.000 2.498 94 K HA 0.469 4.786 4.320 -0.005 0.000 0.254 94 K C -0.957 175.865 176.600 0.370 0.000 0.933 94 K CA -0.715 55.721 56.287 0.248 0.000 0.806 94 K CB 1.696 34.282 32.500 0.143 0.000 1.301 94 K HN 0.808 nan 8.250 nan 0.000 0.432 103 Y N 0.866 121.207 120.300 0.070 0.000 2.621 103 Y HA 0.927 5.472 4.550 -0.008 0.000 0.334 103 Y C -1.430 174.406 175.900 -0.106 0.000 1.074 103 Y CA -1.768 56.330 58.100 -0.003 0.000 1.149 103 Y CB 1.106 39.563 38.460 -0.006 0.000 1.302 103 Y HN 0.660 nan 8.280 nan 0.000 0.501 104 V N 2.186 122.012 119.914 -0.147 0.000 2.604 104 V HA 0.544 4.661 4.120 -0.005 0.000 0.305 104 V C -1.158 174.850 176.094 -0.143 0.000 1.043 104 V CA -0.351 61.728 62.300 -0.367 0.000 0.888 104 V CB 1.655 33.210 31.823 -0.446 0.000 0.995 104 V HN 0.898 nan 8.190 nan 0.000 0.429 105 Q N 3.478 123.166 119.800 -0.187 0.000 2.379 105 Q HA 0.563 4.900 4.340 -0.005 0.000 0.278 105 Q C -1.470 174.495 176.000 -0.057 0.000 1.068 105 Q CA -0.544 55.222 55.803 -0.061 0.000 0.816 105 Q CB 1.991 30.733 28.738 0.007 0.000 1.387 105 Q HN 0.682 nan 8.270 nan 0.000 0.413 106 L N 2.876 124.082 121.223 -0.028 0.000 2.490 106 L HA 0.230 4.567 4.340 -0.005 0.000 0.274 106 L C 0.718 177.599 176.870 0.018 0.000 1.201 106 L CA 0.118 54.955 54.840 -0.005 0.000 0.869 106 L CB 0.261 42.307 42.059 -0.022 0.000 1.123 106 L HN 0.882 nan 8.230 nan 0.000 0.484 107 T N -1.468 113.115 114.554 0.048 0.000 2.770 107 T HA 0.097 4.445 4.350 -0.005 0.000 0.281 107 T C 0.973 175.706 174.700 0.057 0.000 0.981 107 T CA -0.654 61.481 62.100 0.059 0.000 0.955 107 T CB 1.116 70.042 68.868 0.096 0.000 1.060 107 T HN 0.640 nan 8.240 nan 0.000 0.531 108 E N 0.020 120.254 120.200 0.056 0.000 2.058 108 E HA -0.206 4.141 4.350 -0.005 0.000 0.194 108 E C 2.103 178.734 176.600 0.052 0.000 0.997 108 E CA 1.552 57.983 56.400 0.051 0.000 0.801 108 E CB -0.064 29.664 29.700 0.045 0.000 0.746 108 E HN 0.855 nan 8.360 nan 0.000 0.450 109 E N -0.519 119.723 120.200 0.070 0.000 2.047 109 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 109 E C 2.107 178.660 176.600 -0.077 0.000 0.987 109 E CA 1.042 57.477 56.400 0.057 0.000 0.799 109 E CB -0.197 29.604 29.700 0.170 0.000 0.752 109 E HN 0.285 nan 8.360 nan 0.000 0.449 110 G N -0.185 108.591 108.800 -0.040 0.000 2.440 110 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.218 110 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.218 110 G C 1.615 176.459 174.900 -0.093 0.000 1.154 110 G CA 1.406 46.407 45.100 -0.165 0.000 0.767 110 G HN 0.274 nan 8.290 nan 0.000 0.552 111 T N 0.756 115.316 114.554 0.010 0.000 2.746 111 T HA -0.051 4.296 4.350 -0.005 0.000 0.267 111 T C 2.213 177.027 174.700 0.190 0.000 1.039 111 T CA 1.294 63.462 62.100 0.113 0.000 1.142 111 T CB -0.121 68.831 68.868 0.140 0.000 0.866 111 T HN 0.295 nan 8.240 nan 0.000 0.444 112 E N 0.627 120.884 120.200 0.094 0.000 2.077 112 E HA -0.085 4.263 4.350 -0.005 0.000 0.193 112 E C 2.458 179.086 176.600 0.047 0.000 0.989 112 E CA 0.857 57.313 56.400 0.093 0.000 0.800 112 E CB -0.382 29.348 29.700 0.049 0.000 0.746 112 E HN 0.293 nan 8.360 nan 0.000 0.452 113 V N 1.127 120.986 119.914 -0.092 0.000 2.343 113 V HA -0.232 3.885 4.120 -0.005 0.000 0.247 113 V C 2.111 178.065 176.094 -0.233 0.000 1.051 113 V CA 1.627 63.813 62.300 -0.189 0.000 1.036 113 V CB -0.554 30.979 31.823 -0.483 0.000 0.654 113 V HN 0.177 nan 8.190 nan 0.000 0.451 114 F N -0.600 119.162 119.950 -0.312 0.000 2.134 114 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 114 F C 1.928 177.447 175.800 -0.467 0.000 1.097 114 F CA 1.741 59.493 58.000 -0.414 0.000 1.264 114 F CB -0.261 38.455 39.000 -0.474 0.000 1.001 114 F HN 0.171 nan 8.300 nan 0.000 0.479 115 W N -0.035 121.169 121.300 -0.159 0.000 2.576 115 W HA -0.036 4.621 4.660 -0.005 0.000 0.270 115 W C 2.701 179.127 176.519 -0.155 0.000 1.255 115 W CA 1.179 58.412 57.345 -0.187 0.000 1.314 115 W CB -0.542 28.882 29.460 -0.059 0.000 1.101 115 W HN -0.165 nan 8.180 nan 0.000 0.595 116 S N 0.843 116.586 115.700 0.071 0.000 2.359 116 S HA -0.218 4.249 4.470 -0.005 0.000 0.224 116 S C 1.824 176.411 174.600 -0.023 0.000 1.035 116 S CA 1.316 59.562 58.200 0.075 0.000 1.018 116 S CB -0.743 62.551 63.200 0.158 0.000 0.876 116 S HN 0.183 nan 8.310 nan 0.000 0.448 117 L N 0.637 121.653 121.223 -0.345 0.000 2.042 117 L HA -0.125 4.212 4.340 -0.005 0.000 0.210 117 L C 2.175 179.092 176.870 0.079 0.000 1.076 117 L CA 0.744 55.335 54.840 -0.415 0.000 0.749 117 L CB -0.374 41.081 42.059 -1.007 0.000 0.893 117 L HN 0.268 nan 8.230 nan 0.000 0.432 118 L N -0.366 120.756 121.223 -0.168 0.000 2.141 118 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 118 L C 2.394 179.332 176.870 0.113 0.000 1.094 118 L CA 1.647 56.434 54.840 -0.088 0.000 0.763 118 L CB -0.789 40.885 42.059 -0.641 0.000 0.908 118 L HN 0.289 nan 8.230 nan 0.000 0.437 119 E N -0.893 119.390 120.200 0.139 0.000 2.347 119 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 119 E C 1.549 178.242 176.600 0.155 0.000 1.008 119 E CA 0.597 57.097 56.400 0.166 0.000 0.852 119 E CB 0.113 29.912 29.700 0.166 0.000 0.783 119 E HN 0.557 nan 8.360 nan 0.000 0.505 120 E N 0.019 120.347 120.200 0.213 0.000 2.452 120 E HA 0.018 4.365 4.350 -0.005 0.000 0.197 120 E C -0.048 176.603 176.600 0.084 0.000 1.022 120 E CA -0.396 56.121 56.400 0.194 0.000 0.890 120 E CB 0.149 30.035 29.700 0.310 0.000 0.918 120 E HN 0.095 nan 8.360 nan 0.000 0.496 121 F N 2.446 122.355 119.950 -0.068 0.000 2.593 121 F HA -0.067 4.458 4.527 -0.004 0.000 0.393 121 F C -0.069 175.495 175.800 -0.392 0.000 1.037 121 F CA 0.278 57.980 58.000 -0.495 0.000 1.195 121 F CB 0.440 39.166 39.000 -0.456 0.000 1.034 121 F HN -0.202 nan 8.300 nan 0.000 0.552 122 D N 9.122 128.792 120.400 -1.217 0.000 2.421 122 D HA 0.283 4.920 4.640 -0.005 0.000 0.254 122 D C -1.926 173.665 176.300 -1.182 0.000 1.238 122 D CA -2.246 51.207 54.000 -0.912 0.000 0.919 122 D CB 1.571 42.071 40.800 -0.500 0.000 1.152 122 D HN 0.215 nan 8.370 nan 0.000 0.552 123 P HA -0.133 nan 4.420 nan 0.000 0.220 123 P C 1.205 177.961 177.300 -0.907 0.000 1.148 123 P CA 1.053 63.367 63.100 -1.311 0.000 0.803 123 P CB -0.117 30.596 31.700 -1.645 0.000 0.782 124 T N -2.906 111.287 114.554 -0.602 0.000 3.051 124 T HA -0.027 4.320 4.350 -0.005 0.000 0.269 124 T C 1.628 176.227 174.700 -0.168 0.000 1.127 124 T CA 0.573 62.533 62.100 -0.232 0.000 1.107 124 T CB -0.617 68.161 68.868 -0.150 0.000 0.898 124 T HN 0.152 nan 8.240 nan 0.000 0.517 125 R N 1.133 121.468 120.500 -0.276 0.000 2.427 125 R HA 0.271 4.608 4.340 -0.005 0.000 0.262 125 R C 0.304 176.497 176.300 -0.179 0.000 0.943 125 R CA -0.226 55.755 56.100 -0.200 0.000 1.081 125 R CB 0.114 30.276 30.300 -0.230 0.000 1.166 125 R HN 0.351 nan 8.270 nan 0.000 0.534 126 N N 0.398 118.995 118.700 -0.172 0.000 2.417 126 N HA 0.161 4.898 4.740 -0.005 0.000 0.274 126 N C 0.298 175.826 175.510 0.031 0.000 0.987 126 N CA 0.029 53.020 53.050 -0.099 0.000 0.912 126 N CB 1.865 40.253 38.487 -0.165 0.000 1.177 126 N HN 0.005 nan 8.380 nan 0.000 0.490 127 A N 3.586 126.416 122.820 0.016 0.000 1.930 127 A HA -0.055 4.262 4.320 -0.005 0.000 0.217 127 A C 1.956 179.571 177.584 0.052 0.000 1.175 127 A CA 1.224 53.281 52.037 0.033 0.000 0.627 127 A CB -0.376 18.631 19.000 0.012 0.000 0.815 127 A HN 0.515 nan 8.150 nan 0.000 0.443 128 V N -1.165 118.781 119.914 0.054 0.000 2.307 128 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 128 V C 2.244 178.386 176.094 0.081 0.000 1.045 128 V CA 2.027 64.362 62.300 0.058 0.000 1.024 128 V CB -0.905 30.946 31.823 0.048 0.000 0.651 128 V HN 0.662 nan 8.190 nan 0.000 0.449 129 F N 1.460 121.395 119.950 -0.026 0.000 2.091 129 F HA -0.259 4.265 4.527 -0.005 0.000 0.299 129 F C 2.383 178.200 175.800 0.029 0.000 1.103 129 F CA 2.101 60.100 58.000 -0.001 0.000 1.228 129 F CB -0.194 38.771 39.000 -0.059 0.000 0.984 129 F HN 0.050 nan 8.300 nan 0.000 0.477 130 K N -0.209 120.256 120.400 0.107 0.000 2.103 130 K HA 0.001 4.318 4.320 -0.005 0.000 0.204 130 K C 2.328 178.900 176.600 -0.047 0.000 1.052 130 K CA 1.016 57.305 56.287 0.003 0.000 0.945 130 K CB -0.908 31.647 32.500 0.091 0.000 0.722 130 K HN 0.425 nan 8.250 nan 0.000 0.443 131 G N 1.354 110.151 108.800 -0.005 0.000 2.498 131 G HA2 -0.232 3.726 3.960 -0.005 0.000 0.219 131 G HA3 -0.232 3.726 3.960 -0.005 0.000 0.219 131 G C 1.351 176.247 174.900 -0.006 0.000 1.119 131 G CA 1.126 46.228 45.100 0.003 0.000 0.766 131 G HN 0.393 nan 8.290 nan 0.000 0.552 132 S N -0.965 114.709 115.700 -0.044 0.000 2.568 132 S HA 0.164 4.631 4.470 -0.005 0.000 0.232 132 S C 1.773 176.322 174.600 -0.085 0.000 0.975 132 S CA -0.057 58.134 58.200 -0.015 0.000 0.949 132 S CB 0.129 63.361 63.200 0.053 0.000 0.829 132 S HN 0.183 nan 8.310 nan 0.000 0.479 133 Q N 1.869 121.564 119.800 -0.174 0.000 2.079 133 Q HA 0.109 4.446 4.340 -0.005 0.000 0.200 133 Q C -0.771 175.176 176.000 -0.089 0.000 0.974 133 Q CA 1.459 57.106 55.803 -0.260 0.000 0.840 133 Q CB -1.848 26.786 28.738 -0.173 0.000 0.898 133 Q HN 0.458 nan 8.270 nan 0.000 0.430 134 P HA -0.149 nan 4.420 nan 0.000 0.215 134 P C 1.559 178.898 177.300 0.065 0.000 1.157 134 P CA 1.095 64.257 63.100 0.104 0.000 0.874 134 P CB -0.182 31.557 31.700 0.065 0.000 0.790 135 L N -2.603 118.665 121.223 0.074 0.000 2.012 135 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 135 L C 2.615 179.561 176.870 0.126 0.000 1.073 135 L CA 1.727 56.666 54.840 0.165 0.000 0.748 135 L CB -1.070 41.098 42.059 0.181 0.000 0.891 135 L HN -0.045 nan 8.230 nan 0.000 0.431 136 Y N 0.001 120.205 120.300 -0.160 0.000 2.128 136 Y HA -0.323 4.224 4.550 -0.005 0.000 0.284 136 Y C 2.905 178.627 175.900 -0.297 0.000 1.154 136 Y CA 1.878 59.768 58.100 -0.351 0.000 1.149 136 Y CB -0.138 37.895 38.460 -0.710 0.000 0.976 136 Y HN 0.221 nan 8.280 nan 0.000 0.505 137 H N -0.597 118.515 119.070 0.070 0.000 2.423 137 H HA -0.158 4.395 4.556 -0.005 0.000 0.297 137 H C 2.490 177.743 175.328 -0.125 0.000 1.075 137 H CA 1.485 57.530 56.048 -0.004 0.000 1.342 137 H CB -0.450 29.314 29.762 0.003 0.000 1.395 137 H HN 0.388 nan 8.280 nan 0.000 0.530 138 L N -0.216 120.956 121.223 -0.086 0.000 2.027 138 L HA -0.157 4.180 4.340 -0.005 0.000 0.206 138 L C 1.510 178.090 176.870 -0.483 0.000 1.074 138 L CA 1.512 56.148 54.840 -0.341 0.000 0.745 138 L CB -0.182 41.561 42.059 -0.528 0.000 0.898 138 L HN 0.125 nan 8.230 nan 0.000 0.433 139 F N -0.909 118.948 119.950 -0.154 0.000 2.717 139 F HA 0.284 4.809 4.527 -0.004 0.000 0.295 139 F C 1.682 177.313 175.800 -0.282 0.000 1.117 139 F CA 0.640 58.531 58.000 -0.181 0.000 1.361 139 F CB 0.138 39.046 39.000 -0.154 0.000 1.112 139 F HN 0.187 nan 8.300 nan 0.000 0.594 140 G N 1.186 109.790 108.800 -0.328 0.000 2.143 140 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.249 140 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.249 140 G C 0.191 174.634 174.900 -0.763 0.000 0.981 140 G CA 0.526 45.328 45.100 -0.497 0.000 0.665 140 G HN 0.492 nan 8.290 nan 0.000 0.528 141 K N -1.184 118.706 120.400 -0.850 0.000 2.607 141 K HA 0.635 4.952 4.320 -0.005 0.000 0.287 141 K C -0.843 175.516 176.600 -0.402 0.000 0.996 141 K CA -1.281 54.623 56.287 -0.638 0.000 0.876 141 K CB 0.716 33.102 32.500 -0.191 0.000 1.496 141 K HN 0.026 nan 8.250 nan 0.000 0.415 142 F N 2.109 122.116 119.950 0.094 0.000 2.506 142 F HA 0.214 4.738 4.527 -0.004 0.000 0.351 142 F C -1.518 174.291 175.800 0.015 0.000 1.136 142 F CA -1.337 56.752 58.000 0.149 0.000 1.298 142 F CB 0.132 39.226 39.000 0.156 0.000 1.145 142 F HN 0.363 nan 8.300 nan 0.000 0.593 143 P HA -0.025 nan 4.420 nan 0.000 0.268 143 P C 0.165 177.479 177.300 0.022 0.000 1.205 143 P CA 0.009 63.129 63.100 0.032 0.000 0.771 143 P CB 0.811 32.534 31.700 0.038 0.000 0.858 144 E N 2.015 122.183 120.200 -0.054 0.000 2.285 144 E HA -0.047 4.301 4.350 -0.005 0.000 0.194 144 E C 0.486 177.052 176.600 -0.057 0.000 0.997 144 E CA 0.596 56.965 56.400 -0.051 0.000 0.845 144 E CB -0.089 29.564 29.700 -0.077 0.000 0.782 144 E HN 0.366 nan 8.360 nan 0.000 0.491 145 V N -2.096 117.786 119.914 -0.053 0.000 5.359 145 V HA -0.346 3.771 4.120 -0.005 0.000 0.278 145 V C 1.001 177.066 176.094 -0.048 0.000 0.622 145 V CA 0.975 63.252 62.300 -0.039 0.000 0.649 145 V CB -3.079 28.734 31.823 -0.016 0.000 0.408 145 V HN 0.270 nan 8.190 nan 0.000 0.918 146 A N -0.525 122.261 122.820 -0.057 0.000 1.972 146 A HA -0.017 4.300 4.320 -0.005 0.000 0.219 146 A C 1.257 178.821 177.584 -0.032 0.000 1.169 146 A CA 1.521 53.525 52.037 -0.055 0.000 0.635 146 A CB -0.241 18.725 19.000 -0.057 0.000 0.810 146 A HN 0.937 nan 8.150 nan 0.000 0.446 153 R N 0.927 121.551 120.500 0.207 0.000 2.081 153 R HA -0.201 4.136 4.340 -0.005 0.000 0.235 153 R C 2.235 178.642 176.300 0.179 0.000 1.131 153 R CA 2.421 58.646 56.100 0.209 0.000 0.960 153 R CB -0.245 30.149 30.300 0.158 0.000 0.856 153 R HN 0.422 nan 8.270 nan 0.000 0.436 154 H N -0.120 118.994 119.070 0.074 0.000 2.395 154 H HA 0.026 4.580 4.556 -0.003 0.000 0.299 154 H C 1.848 177.175 175.328 -0.002 0.000 1.070 154 H CA 2.063 58.131 56.048 0.034 0.000 1.356 154 H CB 0.074 29.849 29.762 0.022 0.000 1.401 154 H HN 0.196 nan 8.280 nan 0.000 0.524 155 I N -1.060 119.557 120.570 0.078 0.000 2.233 155 I HA -0.232 3.935 4.170 -0.005 0.000 0.243 155 I C 1.218 177.160 176.117 -0.291 0.000 1.093 155 I CA 1.116 62.343 61.300 -0.121 0.000 1.380 155 I CB -0.077 37.841 38.000 -0.135 0.000 1.067 155 I HN 0.271 nan 8.210 nan 0.000 0.413 156 Y N 0.600 120.798 120.300 -0.169 0.000 2.458 156 Y HA 0.380 4.927 4.550 -0.006 0.000 0.254 156 Y C 1.239 177.086 175.900 -0.089 0.000 1.120 156 Y CA 0.367 58.306 58.100 -0.268 0.000 1.282 156 Y CB 0.317 38.351 38.460 -0.711 0.000 1.109 156 Y HN 0.190 nan 8.280 nan 0.000 0.526 157 G N 0.416 109.284 108.800 0.114 0.000 2.746 157 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.685 157 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.685 157 G C -0.223 174.807 174.900 0.216 0.000 1.350 157 G CA -0.237 44.932 45.100 0.116 0.000 0.837 157 G HN 0.137 nan 8.290 nan 0.000 0.564 158 D N 0.020 120.515 120.400 0.159 0.000 2.117 158 D HA -0.046 4.591 4.640 -0.005 0.000 0.198 158 D C 2.001 178.424 176.300 0.205 0.000 0.982 158 D CA 1.437 55.539 54.000 0.170 0.000 0.828 158 D CB -0.122 40.744 40.800 0.110 0.000 0.967 158 D HN 0.476 nan 8.370 nan 0.000 0.464 159 D N 0.291 120.804 120.400 0.188 0.000 2.106 159 D HA -0.143 4.494 4.640 -0.005 0.000 0.191 159 D C 1.127 177.628 176.300 0.335 0.000 0.997 159 D CA 0.375 54.501 54.000 0.210 0.000 0.834 159 D CB -0.511 40.373 40.800 0.139 0.000 0.956 159 D HN 0.165 nan 8.370 nan 0.000 0.448 163 I N 1.142 121.537 120.570 -0.292 0.000 2.335 163 I HA -0.201 3.966 4.170 -0.005 0.000 0.251 163 I C 1.642 177.497 176.117 -0.436 0.000 1.129 163 I CA 1.583 62.538 61.300 -0.576 0.000 1.402 163 I CB -0.077 37.361 38.000 -0.937 0.000 1.069 163 I HN 0.083 nan 8.210 nan 0.000 0.424 164 F N 0.250 120.101 119.950 -0.165 0.000 2.146 164 F HA -0.147 4.377 4.527 -0.005 0.000 0.298 164 F C 2.019 177.781 175.800 -0.063 0.000 1.096 164 F CA 1.036 58.977 58.000 -0.098 0.000 1.275 164 F CB -0.601 38.363 39.000 -0.061 0.000 1.008 164 F HN -0.017 nan 8.300 nan 0.000 0.480 165 E N 0.661 120.930 120.200 0.115 0.000 2.385 165 E HA -0.021 4.326 4.350 -0.005 0.000 0.201 165 E C -0.429 176.174 176.600 0.006 0.000 1.250 165 E CA 0.278 56.712 56.400 0.058 0.000 1.104 165 E CB -1.075 28.654 29.700 0.048 0.000 1.174 165 E HN 0.070 nan 8.360 nan 0.000 0.461 166 T N -0.206 114.341 114.554 -0.011 0.000 3.514 166 T HA 0.290 4.637 4.350 -0.005 0.000 0.259 166 T C -0.134 174.582 174.700 0.028 0.000 1.466 166 T CA -0.515 61.576 62.100 -0.015 0.000 1.562 166 T CB 0.487 69.318 68.868 -0.062 0.000 0.924 166 T HN -0.050 nan 8.240 nan 0.000 0.678 167 S N 0.000 115.726 115.700 0.043 0.000 2.498 167 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 167 S CA 0.000 58.232 58.200 0.053 0.000 1.107 167 S CB 0.000 63.234 63.200 0.056 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517