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 1xmh_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKLGIHSNDT RDAWVNKIAQ LNTLEKAAEM LKQFRMDHTT PFRNSYELDN DATA SEQUENCE DYLWIEAKLE EKVAVLKARA FNEVDFRHKT AFGEDAKSVL DGTVAKMNAA DATA SEQUENCE KDKWEAEKIH IGFRQAYKPP IMPVNYFLDG ERQLGTRLME LRNLNYYDTP DATA SEQUENCE LEELRKQRGV RVVHLQS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 0.471 120.870 120.400 -0.003 0.000 2.675 3 K HA 0.543 4.863 4.320 -0.000 0.000 0.224 3 K C -1.864 174.727 176.600 -0.014 0.000 1.003 3 K CA -0.406 55.876 56.287 -0.008 0.000 1.034 3 K CB 0.856 33.352 32.500 -0.007 0.000 1.218 3 K HN 0.631 nan 8.250 nan 0.000 0.507 4 L N 1.870 123.082 121.223 -0.018 0.000 2.331 4 L HA 0.865 5.205 4.340 -0.000 0.000 0.268 4 L C -0.224 176.621 176.870 -0.042 0.000 1.015 4 L CA 0.271 55.095 54.840 -0.027 0.000 0.807 4 L CB 1.834 43.881 42.059 -0.020 0.000 1.293 4 L HN 0.739 nan 8.230 nan 0.000 0.451 5 G N 1.486 110.249 108.800 -0.062 0.000 2.358 5 G HA2 0.242 4.202 3.960 -0.000 0.000 0.303 5 G HA3 0.242 4.202 3.960 -0.000 0.000 0.303 5 G C -0.110 174.707 174.900 -0.138 0.000 1.537 5 G CA -0.336 44.715 45.100 -0.083 0.000 0.928 5 G HN 0.451 nan 8.290 nan 0.000 0.656 6 I N 0.192 120.646 120.570 -0.193 0.000 2.133 6 I HA -0.028 4.142 4.170 -0.000 0.000 0.238 6 I C 2.173 178.020 176.117 -0.450 0.000 1.074 6 I CA 1.817 62.910 61.300 -0.345 0.000 1.342 6 I CB -1.232 36.465 38.000 -0.505 0.000 1.053 6 I HN 0.683 nan 8.210 nan 0.000 0.404 7 H N -1.061 117.902 119.070 -0.178 0.000 2.563 7 H HA 0.223 4.779 4.556 -0.000 0.000 0.264 7 H C 0.481 175.584 175.328 -0.375 0.000 0.957 7 H CA 0.187 56.068 56.048 -0.279 0.000 1.173 7 H CB 0.476 30.127 29.762 -0.185 0.000 1.420 7 H HN 0.091 nan 8.280 nan 0.000 0.551 8 S N 0.794 116.387 115.700 -0.180 0.000 2.668 8 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 8 S C -1.454 173.064 174.600 -0.137 0.000 1.170 8 S CA -0.899 57.187 58.200 -0.190 0.000 0.994 8 S CB 0.418 63.558 63.200 -0.100 0.000 1.051 8 S HN 0.627 nan 8.310 nan 0.000 0.484 9 N N 2.240 120.860 118.700 -0.132 0.000 3.106 9 N HA 0.432 5.172 4.740 -0.000 0.000 0.253 9 N C -0.334 175.161 175.510 -0.025 0.000 1.506 9 N CA -0.777 52.233 53.050 -0.068 0.000 0.876 9 N CB 0.050 38.496 38.487 -0.067 0.000 1.452 9 N HN 0.199 nan 8.380 nan 0.000 0.542 10 D N -0.399 120.003 120.400 0.003 0.000 2.144 10 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 10 D C 1.122 177.465 176.300 0.071 0.000 0.984 10 D CA 1.799 55.816 54.000 0.029 0.000 0.834 10 D CB -0.472 40.344 40.800 0.026 0.000 0.955 10 D HN 0.648 nan 8.370 nan 0.000 0.465 11 T N 1.174 115.783 114.554 0.092 0.000 2.652 11 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 11 T C 2.041 176.914 174.700 0.288 0.000 1.039 11 T CA 1.038 63.254 62.100 0.193 0.000 1.153 11 T CB -0.083 68.891 68.868 0.177 0.000 0.863 11 T HN 0.156 nan 8.240 nan 0.000 0.428 12 R N 0.899 121.504 120.500 0.175 0.000 2.091 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 12 R C 2.267 178.742 176.300 0.292 0.000 1.136 12 R CA 1.525 57.766 56.100 0.235 0.000 0.959 12 R CB -0.323 29.863 30.300 -0.190 0.000 0.856 12 R HN 0.406 nan 8.270 nan 0.000 0.437 13 D N 0.597 121.087 120.400 0.150 0.000 2.117 13 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 13 D C 1.859 178.233 176.300 0.124 0.000 0.987 13 D CA 1.449 55.528 54.000 0.131 0.000 0.829 13 D CB -0.276 40.562 40.800 0.064 0.000 0.961 13 D HN 0.227 nan 8.370 nan 0.000 0.460 14 A N 0.321 123.202 122.820 0.102 0.000 1.908 14 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 14 A C 2.107 179.651 177.584 -0.067 0.000 1.181 14 A CA 1.297 53.332 52.037 -0.003 0.000 0.627 14 A CB -1.189 17.791 19.000 -0.033 0.000 0.818 14 A HN 0.289 nan 8.150 nan 0.000 0.445 15 W N -0.649 120.706 121.300 0.091 0.000 2.436 15 W HA -0.010 4.650 4.660 -0.000 0.000 0.284 15 W C 2.240 178.788 176.519 0.048 0.000 1.225 15 W CA 1.092 58.482 57.345 0.075 0.000 1.271 15 W CB -0.317 29.198 29.460 0.090 0.000 1.114 15 W HN 0.119 nan 8.180 nan 0.000 0.559 16 V N 0.965 121.042 119.914 0.272 0.000 2.407 16 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 16 V C 2.046 178.186 176.094 0.077 0.000 1.055 16 V CA 1.892 64.294 62.300 0.169 0.000 1.049 16 V CB -0.744 31.200 31.823 0.201 0.000 0.662 16 V HN 0.212 nan 8.190 nan 0.000 0.455 17 N N 0.201 118.927 118.700 0.044 0.000 2.142 17 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 17 N C 1.876 177.364 175.510 -0.037 0.000 1.023 17 N CA 1.363 54.411 53.050 -0.004 0.000 0.852 17 N CB -0.300 38.173 38.487 -0.023 0.000 0.998 17 N HN 0.486 nan 8.380 nan 0.000 0.424 18 K N 1.127 121.475 120.400 -0.087 0.000 2.032 18 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 18 K C 2.044 178.620 176.600 -0.040 0.000 1.048 18 K CA 0.959 57.165 56.287 -0.135 0.000 0.927 18 K CB -0.128 32.157 32.500 -0.359 0.000 0.712 18 K HN 0.075 nan 8.250 nan 0.000 0.441 19 I N 0.892 121.476 120.570 0.023 0.000 2.361 19 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 19 I C 2.320 178.437 176.117 -0.000 0.000 1.133 19 I CA 0.997 62.316 61.300 0.032 0.000 1.413 19 I CB -0.303 37.719 38.000 0.037 0.000 1.073 19 I HN 0.228 nan 8.210 nan 0.000 0.424 20 A N -0.067 122.751 122.820 -0.003 0.000 2.125 20 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 20 A C 2.015 179.591 177.584 -0.013 0.000 1.156 20 A CA 1.253 53.285 52.037 -0.009 0.000 0.671 20 A CB -0.223 18.774 19.000 -0.004 0.000 0.794 20 A HN 0.374 nan 8.150 nan 0.000 0.459 21 Q N -0.673 119.118 119.800 -0.015 0.000 2.319 21 Q HA 0.281 4.621 4.340 -0.000 0.000 0.202 21 Q C -0.215 175.779 176.000 -0.009 0.000 0.896 21 Q CA 0.217 56.011 55.803 -0.015 0.000 0.942 21 Q CB 0.020 28.745 28.738 -0.022 0.000 1.083 21 Q HN 0.610 nan 8.270 nan 0.000 0.510 22 L N 2.088 123.307 121.223 -0.007 0.000 2.302 22 L HA 0.243 4.583 4.340 -0.000 0.000 0.285 22 L C 0.566 177.428 176.870 -0.012 0.000 1.090 22 L CA -0.138 54.700 54.840 -0.003 0.000 0.866 22 L CB 0.278 42.337 42.059 0.000 0.000 1.244 22 L HN -0.024 nan 8.230 nan 0.000 0.435 23 N N 1.444 120.139 118.700 -0.008 0.000 2.200 23 N HA 0.080 4.820 4.740 -0.000 0.000 0.224 23 N C 0.092 175.597 175.510 -0.009 0.000 1.179 23 N CA 0.057 53.100 53.050 -0.011 0.000 0.877 23 N CB 1.323 39.805 38.487 -0.009 0.000 1.072 23 N HN 0.577 nan 8.380 nan 0.000 0.519 24 T N -2.505 112.045 114.554 -0.006 0.000 2.893 24 T HA 0.308 4.658 4.350 -0.000 0.000 0.293 24 T C 0.956 175.649 174.700 -0.012 0.000 1.027 24 T CA -0.732 61.368 62.100 -0.001 0.000 0.988 24 T CB 2.133 71.010 68.868 0.016 0.000 1.043 24 T HN -0.166 nan 8.240 nan 0.000 0.461 25 L N 1.732 122.941 121.223 -0.024 0.000 1.990 25 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 25 L C 2.569 179.416 176.870 -0.039 0.000 1.072 25 L CA 2.416 57.217 54.840 -0.064 0.000 0.755 25 L CB -0.824 41.179 42.059 -0.093 0.000 0.889 25 L HN 1.008 nan 8.230 nan 0.000 0.432 26 E N -0.597 119.618 120.200 0.025 0.000 2.058 26 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 26 E C 2.314 178.967 176.600 0.088 0.000 0.997 26 E CA 1.709 58.159 56.400 0.082 0.000 0.801 26 E CB -0.198 29.567 29.700 0.109 0.000 0.746 26 E HN 0.538 nan 8.360 nan 0.000 0.450 27 K N -0.108 120.327 120.400 0.057 0.000 2.026 27 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 27 K C 2.083 178.714 176.600 0.052 0.000 1.048 27 K CA 1.183 57.505 56.287 0.058 0.000 0.929 27 K CB -0.201 32.322 32.500 0.038 0.000 0.713 27 K HN 0.173 nan 8.250 nan 0.000 0.439 28 A N 1.030 123.859 122.820 0.016 0.000 1.902 28 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 28 A C 2.314 179.888 177.584 -0.017 0.000 1.181 28 A CA 1.886 53.920 52.037 -0.005 0.000 0.623 28 A CB -0.789 18.185 19.000 -0.044 0.000 0.818 28 A HN 0.486 nan 8.150 nan 0.000 0.443 29 A N -0.360 122.423 122.820 -0.061 0.000 1.933 29 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 29 A C 1.969 179.612 177.584 0.098 0.000 1.175 29 A CA 2.122 54.068 52.037 -0.153 0.000 0.628 29 A CB -0.447 18.280 19.000 -0.456 0.000 0.814 29 A HN 0.533 nan 8.150 nan 0.000 0.444 30 E N -0.217 120.126 120.200 0.239 0.000 2.110 30 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 30 E C 1.938 178.651 176.600 0.188 0.000 0.988 30 E CA 1.670 58.242 56.400 0.287 0.000 0.804 30 E CB -0.385 29.433 29.700 0.198 0.000 0.745 30 E HN 0.600 nan 8.360 nan 0.000 0.458 31 M N -0.535 119.155 119.600 0.151 0.000 2.175 31 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 31 M C 1.871 178.291 176.300 0.200 0.000 1.063 31 M CA 1.110 56.518 55.300 0.180 0.000 1.119 31 M CB -0.048 32.655 32.600 0.171 0.000 1.377 31 M HN 0.333 nan 8.290 nan 0.000 0.415 32 L N 0.719 122.014 121.223 0.120 0.000 2.056 32 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 32 L C 2.239 179.197 176.870 0.145 0.000 1.078 32 L CA 2.019 56.910 54.840 0.085 0.000 0.749 32 L CB -0.821 41.219 42.059 -0.031 0.000 0.901 32 L HN 0.326 nan 8.230 nan 0.000 0.433 33 K N -1.115 119.375 120.400 0.150 0.000 2.057 33 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 33 K C 2.245 178.905 176.600 0.100 0.000 1.049 33 K CA 1.538 57.904 56.287 0.132 0.000 0.931 33 K CB -0.145 32.482 32.500 0.212 0.000 0.714 33 K HN 0.354 nan 8.250 nan 0.000 0.440 34 Q N 0.252 120.128 119.800 0.128 0.000 2.050 34 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 34 Q C 1.768 177.825 176.000 0.095 0.000 0.980 34 Q CA 1.836 57.696 55.803 0.095 0.000 0.840 34 Q CB -0.542 28.274 28.738 0.130 0.000 0.898 34 Q HN 0.405 nan 8.270 nan 0.000 0.424 35 F N 0.580 120.563 119.950 0.055 0.000 2.120 35 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 35 F C 2.058 177.860 175.800 0.003 0.000 1.095 35 F CA 1.856 59.900 58.000 0.074 0.000 1.249 35 F CB -0.055 38.961 39.000 0.027 0.000 0.995 35 F HN 0.044 nan 8.300 nan 0.000 0.480 36 R N -0.867 119.723 120.500 0.150 0.000 2.096 36 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 36 R C 2.135 178.372 176.300 -0.105 0.000 1.127 36 R CA 1.596 57.717 56.100 0.035 0.000 0.968 36 R CB -0.269 30.074 30.300 0.072 0.000 0.861 36 R HN 0.279 nan 8.270 nan 0.000 0.440 37 M N 0.449 119.989 119.600 -0.099 0.000 2.132 37 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 37 M C 1.230 177.382 176.300 -0.246 0.000 1.065 37 M CA 1.540 56.768 55.300 -0.121 0.000 1.122 37 M CB -0.586 31.967 32.600 -0.078 0.000 1.365 37 M HN 0.012 nan 8.290 nan 0.000 0.411 38 D N -0.823 119.334 120.400 -0.405 0.000 2.162 38 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 38 D C 1.545 177.224 176.300 -1.035 0.000 0.967 38 D CA 1.120 54.688 54.000 -0.720 0.000 0.840 38 D CB 0.031 40.264 40.800 -0.944 0.000 0.972 38 D HN 0.471 nan 8.370 nan 0.000 0.482 39 H N -1.139 117.559 119.070 -0.621 0.000 3.058 39 H HA 0.184 4.740 4.556 -0.000 0.000 0.266 39 H C 0.437 175.182 175.328 -0.971 0.000 1.135 39 H CA 0.165 55.722 56.048 -0.817 0.000 1.174 39 H CB 0.767 29.873 29.762 -1.093 0.000 1.581 39 H HN 0.068 nan 8.280 nan 0.000 0.553 40 T N -0.411 113.805 114.554 -0.563 0.000 2.924 40 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 40 T C 0.176 174.684 174.700 -0.319 0.000 1.045 40 T CA 0.027 61.839 62.100 -0.479 0.000 1.015 40 T CB 3.015 71.820 68.868 -0.106 0.000 1.103 40 T HN 0.429 nan 8.240 nan 0.000 0.496 41 T N -0.134 114.271 114.554 -0.248 0.000 0.541 41 T HA -0.078 4.272 4.350 -0.000 0.000 0.774 41 T C -2.315 172.242 174.700 -0.238 0.000 0.992 41 T CA 0.073 62.041 62.100 -0.220 0.000 4.077 41 T CB -2.109 66.615 68.868 -0.241 0.000 2.303 41 T HN 0.551 nan 8.240 nan 0.000 0.398 42 P HA 0.174 nan 4.420 nan 0.000 0.231 42 P C 0.846 178.253 177.300 0.179 0.000 1.158 42 P CA 0.714 63.798 63.100 -0.026 0.000 0.763 42 P CB -0.124 31.518 31.700 -0.096 0.000 0.805 43 F N -0.431 119.522 119.950 0.006 0.000 2.664 43 F HA 0.171 4.698 4.527 -0.000 0.000 0.303 43 F C 1.420 177.173 175.800 -0.078 0.000 1.092 43 F CA -1.140 56.857 58.000 -0.004 0.000 1.305 43 F CB -0.986 38.017 39.000 0.006 0.000 1.054 43 F HN -0.102 nan 8.300 nan 0.000 0.565 44 R N 0.507 120.984 120.500 -0.039 0.000 2.697 44 R HA -0.057 4.283 4.340 -0.000 0.000 0.265 44 R C 0.435 176.652 176.300 -0.139 0.000 1.009 44 R CA 0.356 56.325 56.100 -0.217 0.000 1.099 44 R CB -0.032 29.964 30.300 -0.507 0.000 0.965 44 R HN 0.281 nan 8.270 nan 0.000 0.428 45 N N -0.462 118.126 118.700 -0.187 0.000 2.453 45 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 45 N C 0.027 175.483 175.510 -0.089 0.000 1.041 45 N CA 1.043 54.020 53.050 -0.121 0.000 0.900 45 N CB 0.151 38.546 38.487 -0.154 0.000 0.961 45 N HN 0.686 nan 8.380 nan 0.000 0.443 46 S N -1.398 114.211 115.700 -0.152 0.000 2.552 46 S HA 0.249 4.719 4.470 -0.000 0.000 0.272 46 S C -1.354 173.201 174.600 -0.075 0.000 1.150 46 S CA -0.735 57.449 58.200 -0.028 0.000 0.849 46 S CB 0.400 63.592 63.200 -0.013 0.000 1.113 46 S HN 0.106 nan 8.310 nan 0.000 0.458 47 Y N 2.072 122.366 120.300 -0.010 0.000 2.524 47 Y HA 0.234 4.784 4.550 -0.000 0.000 0.266 47 Y C 2.016 177.938 175.900 0.036 0.000 1.180 47 Y CA 0.227 58.326 58.100 -0.002 0.000 1.244 47 Y CB 0.259 38.719 38.460 0.002 0.000 1.125 47 Y HN 0.869 nan 8.280 nan 0.000 0.524 48 E N 0.008 120.303 120.200 0.158 0.000 2.160 48 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 48 E C 0.968 177.629 176.600 0.101 0.000 0.991 48 E CA 1.373 57.852 56.400 0.132 0.000 0.810 48 E CB -0.370 29.410 29.700 0.134 0.000 0.742 48 E HN 0.452 nan 8.360 nan 0.000 0.466 49 L N 1.279 122.534 121.223 0.053 0.000 2.791 49 L HA 0.118 4.458 4.340 -0.000 0.000 0.239 49 L C 1.261 178.208 176.870 0.129 0.000 1.203 49 L CA -0.259 54.583 54.840 0.003 0.000 1.002 49 L CB 0.058 41.945 42.059 -0.287 0.000 1.295 49 L HN 0.047 nan 8.230 nan 0.000 0.504 50 D N 1.355 121.850 120.400 0.159 0.000 2.157 50 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 50 D C 1.657 178.117 176.300 0.266 0.000 1.004 50 D CA 1.620 55.783 54.000 0.272 0.000 0.854 50 D CB 0.262 41.223 40.800 0.268 0.000 0.936 50 D HN 0.188 nan 8.370 nan 0.000 0.446 51 N N -0.136 118.651 118.700 0.144 0.000 2.515 51 N HA -0.036 4.704 4.740 -0.000 0.000 0.185 51 N C 0.267 175.792 175.510 0.027 0.000 1.109 51 N CA 0.677 53.767 53.050 0.066 0.000 0.903 51 N CB 0.324 38.828 38.487 0.027 0.000 0.969 51 N HN 0.418 nan 8.380 nan 0.000 0.450 52 D N -1.442 118.999 120.400 0.069 0.000 2.486 52 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 52 D C 1.479 177.842 176.300 0.106 0.000 1.146 52 D CA -0.133 53.904 54.000 0.061 0.000 0.821 52 D CB 0.140 40.978 40.800 0.063 0.000 1.201 52 D HN 0.308 nan 8.370 nan 0.000 0.525 53 Y N 1.683 122.009 120.300 0.043 0.000 2.165 53 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 53 Y C 2.064 178.065 175.900 0.169 0.000 1.155 53 Y CA 1.056 59.231 58.100 0.126 0.000 1.164 53 Y CB -0.888 37.564 38.460 -0.014 0.000 0.978 53 Y HN -0.159 nan 8.280 nan 0.000 0.513 54 L N -1.127 119.635 121.223 -0.769 0.000 2.013 54 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 54 L C 2.507 179.298 176.870 -0.132 0.000 1.073 54 L CA 2.145 56.676 54.840 -0.514 0.000 0.753 54 L CB -0.796 40.964 42.059 -0.498 0.000 0.890 54 L HN 0.508 nan 8.230 nan 0.000 0.432 55 W N 0.707 121.881 121.300 -0.209 0.000 2.381 55 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 55 W C 2.309 178.734 176.519 -0.157 0.000 1.205 55 W CA 1.265 58.530 57.345 -0.135 0.000 1.285 55 W CB -0.008 29.402 29.460 -0.083 0.000 1.133 55 W HN -0.028 nan 8.180 nan 0.000 0.521 56 I N 0.269 120.852 120.570 0.021 0.000 2.315 56 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 56 I C 2.424 178.165 176.117 -0.627 0.000 1.117 56 I CA 1.810 62.934 61.300 -0.293 0.000 1.404 56 I CB -0.748 37.014 38.000 -0.397 0.000 1.071 56 I HN 0.086 nan 8.210 nan 0.000 0.419 57 E N 1.677 121.571 120.200 -0.510 0.000 2.058 57 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 57 E C 2.302 178.683 176.600 -0.366 0.000 0.997 57 E CA 1.500 57.622 56.400 -0.464 0.000 0.801 57 E CB -0.043 29.644 29.700 -0.021 0.000 0.746 57 E HN 0.466 nan 8.360 nan 0.000 0.450 58 A N 1.444 124.062 122.820 -0.338 0.000 1.908 58 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 58 A C 2.112 179.459 177.584 -0.396 0.000 1.181 58 A CA 1.657 53.494 52.037 -0.334 0.000 0.627 58 A CB -0.414 18.375 19.000 -0.351 0.000 0.818 58 A HN 0.096 nan 8.150 nan 0.000 0.445 59 K N -0.858 119.215 120.400 -0.545 0.000 2.097 59 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 59 K C 1.827 178.238 176.600 -0.315 0.000 1.049 59 K CA 0.794 56.792 56.287 -0.481 0.000 0.933 59 K CB -0.641 31.487 32.500 -0.620 0.000 0.717 59 K HN 0.403 nan 8.250 nan 0.000 0.442 60 L N 2.004 123.025 121.223 -0.336 0.000 2.056 60 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 60 L C 1.936 178.681 176.870 -0.208 0.000 1.078 60 L CA 1.684 56.371 54.840 -0.255 0.000 0.749 60 L CB -0.587 41.257 42.059 -0.358 0.000 0.901 60 L HN 0.191 nan 8.230 nan 0.000 0.433 61 E N -0.647 119.417 120.200 -0.228 0.000 2.085 61 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 61 E C 1.943 178.445 176.600 -0.165 0.000 0.994 61 E CA 1.488 57.775 56.400 -0.189 0.000 0.801 61 E CB -0.093 29.496 29.700 -0.185 0.000 0.743 61 E HN 0.592 nan 8.360 nan 0.000 0.453 62 E N 0.790 120.886 120.200 -0.174 0.000 2.118 62 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 62 E C 2.044 178.572 176.600 -0.119 0.000 0.992 62 E CA 1.222 57.537 56.400 -0.142 0.000 0.804 62 E CB -0.075 29.530 29.700 -0.158 0.000 0.741 62 E HN 0.054 nan 8.360 nan 0.000 0.458 63 K N 1.027 121.353 120.400 -0.125 0.000 2.031 63 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 63 K C 2.047 178.584 176.600 -0.105 0.000 1.049 63 K CA 0.930 57.156 56.287 -0.100 0.000 0.939 63 K CB -0.109 32.338 32.500 -0.087 0.000 0.717 63 K HN -0.077 nan 8.250 nan 0.000 0.438 64 V N 1.439 121.277 119.914 -0.127 0.000 2.287 64 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 64 V C 2.440 178.442 176.094 -0.154 0.000 1.053 64 V CA 2.028 64.236 62.300 -0.155 0.000 1.027 64 V CB -0.919 30.791 31.823 -0.189 0.000 0.646 64 V HN 0.552 nan 8.190 nan 0.000 0.447 65 A N -0.131 122.615 122.820 -0.124 0.000 1.865 65 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 65 A C 2.401 179.959 177.584 -0.043 0.000 1.191 65 A CA 2.348 54.345 52.037 -0.067 0.000 0.623 65 A CB -0.897 18.075 19.000 -0.046 0.000 0.826 65 A HN 0.328 nan 8.150 nan 0.000 0.444 66 V N 0.059 119.933 119.914 -0.065 0.000 2.332 66 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 66 V C 2.578 178.629 176.094 -0.072 0.000 1.055 66 V CA 2.092 64.352 62.300 -0.066 0.000 1.038 66 V CB -0.780 31.003 31.823 -0.066 0.000 0.651 66 V HN 0.555 nan 8.190 nan 0.000 0.450 67 L N -0.484 120.687 121.223 -0.087 0.000 2.093 67 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 67 L C 2.561 179.352 176.870 -0.132 0.000 1.085 67 L CA 1.721 56.505 54.840 -0.093 0.000 0.755 67 L CB -0.553 41.448 42.059 -0.096 0.000 0.904 67 L HN 0.290 nan 8.230 nan 0.000 0.435 68 K N 0.461 120.747 120.400 -0.191 0.000 2.057 68 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 68 K C 2.166 178.697 176.600 -0.116 0.000 1.049 68 K CA 1.304 57.381 56.287 -0.350 0.000 0.931 68 K CB -0.102 32.138 32.500 -0.434 0.000 0.714 68 K HN 0.247 nan 8.250 nan 0.000 0.440 69 A N 1.319 124.147 122.820 0.012 0.000 1.940 69 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 69 A C 2.055 179.600 177.584 -0.065 0.000 1.176 69 A CA 1.455 53.434 52.037 -0.097 0.000 0.631 69 A CB -0.414 18.440 19.000 -0.243 0.000 0.814 69 A HN 0.319 nan 8.150 nan 0.000 0.446 70 R N -1.077 119.396 120.500 -0.044 0.000 2.119 70 R HA 0.070 4.410 4.340 -0.000 0.000 0.222 70 R C 2.351 178.675 176.300 0.039 0.000 1.088 70 R CA 1.002 57.093 56.100 -0.016 0.000 0.984 70 R CB -0.240 30.045 30.300 -0.025 0.000 0.884 70 R HN 0.509 nan 8.270 nan 0.000 0.447 71 A N 0.516 123.373 122.820 0.063 0.000 1.984 71 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 71 A C 0.318 178.135 177.584 0.387 0.000 1.173 71 A CA 0.416 52.556 52.037 0.171 0.000 0.673 71 A CB 0.103 19.192 19.000 0.148 0.000 0.830 71 A HN 0.019 nan 8.150 nan 0.000 0.453 72 F N 1.442 121.438 119.950 0.077 0.000 2.384 72 F HA 0.330 4.857 4.527 -0.000 0.000 0.338 72 F C 0.747 176.600 175.800 0.087 0.000 1.103 72 F CA -2.112 55.949 58.000 0.100 0.000 1.157 72 F CB 0.411 39.515 39.000 0.174 0.000 1.167 72 F HN 0.363 nan 8.300 nan 0.000 0.529 73 N N 1.021 119.837 118.700 0.192 0.000 2.317 73 N HA 0.032 4.772 4.740 -0.000 0.000 0.245 73 N C 0.559 176.166 175.510 0.163 0.000 1.294 73 N CA -0.268 52.854 53.050 0.120 0.000 0.924 73 N CB 0.235 38.755 38.487 0.055 0.000 1.186 73 N HN 0.597 nan 8.380 nan 0.000 0.495 74 E N -0.806 119.462 120.200 0.114 0.000 2.110 74 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 74 E C 1.532 178.226 176.600 0.156 0.000 0.988 74 E CA 1.135 57.612 56.400 0.129 0.000 0.804 74 E CB -0.170 29.573 29.700 0.073 0.000 0.745 74 E HN 0.392 nan 8.360 nan 0.000 0.458 75 V N 2.004 121.996 119.914 0.131 0.000 2.307 75 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 75 V C 1.684 177.868 176.094 0.150 0.000 1.045 75 V CA 1.969 64.369 62.300 0.167 0.000 1.024 75 V CB -0.357 31.558 31.823 0.153 0.000 0.651 75 V HN 0.172 nan 8.190 nan 0.000 0.449 76 D N -0.711 119.741 120.400 0.086 0.000 2.178 76 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 76 D C 1.843 178.266 176.300 0.205 0.000 0.974 76 D CA 1.026 55.023 54.000 -0.006 0.000 0.841 76 D CB -0.286 40.276 40.800 -0.395 0.000 0.953 76 D HN 0.461 nan 8.370 nan 0.000 0.478 77 F N 1.736 121.817 119.950 0.219 0.000 2.171 77 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 77 F C 2.182 178.031 175.800 0.080 0.000 1.090 77 F CA 1.332 59.475 58.000 0.239 0.000 1.293 77 F CB 0.219 39.298 39.000 0.131 0.000 1.013 77 F HN -0.179 nan 8.300 nan 0.000 0.486 78 R N -1.391 119.111 120.500 0.003 0.000 2.100 78 R HA -0.024 4.316 4.340 -0.000 0.000 0.220 78 R C 1.315 177.408 176.300 -0.345 0.000 1.091 78 R CA 1.230 57.170 56.100 -0.266 0.000 0.986 78 R CB -0.346 29.652 30.300 -0.502 0.000 0.888 78 R HN 0.414 nan 8.270 nan 0.000 0.444 79 H N -0.563 118.588 119.070 0.134 0.000 2.986 79 H HA 0.324 4.880 4.556 -0.000 0.000 0.267 79 H C 0.025 175.295 175.328 -0.096 0.000 1.072 79 H CA -0.013 56.068 56.048 0.054 0.000 1.202 79 H CB 0.950 30.751 29.762 0.064 0.000 1.535 79 H HN -0.036 nan 8.280 nan 0.000 0.522 80 K N 1.604 122.030 120.400 0.042 0.000 2.208 80 K HA 0.287 4.607 4.320 -0.000 0.000 0.247 80 K C 0.289 176.960 176.600 0.118 0.000 0.953 80 K CA -0.503 55.805 56.287 0.035 0.000 0.837 80 K CB 2.075 34.546 32.500 -0.049 0.000 1.131 80 K HN 0.045 nan 8.250 nan 0.000 0.431 81 T N -1.779 112.853 114.554 0.129 0.000 2.849 81 T HA 0.216 4.566 4.350 -0.000 0.000 0.284 81 T C 1.288 176.091 174.700 0.172 0.000 1.004 81 T CA -0.373 61.808 62.100 0.136 0.000 1.021 81 T CB 1.350 70.370 68.868 0.253 0.000 1.013 81 T HN 0.579 nan 8.240 nan 0.000 0.527 82 A N 0.253 123.007 122.820 -0.110 0.000 2.076 82 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 82 A C 1.594 179.079 177.584 -0.165 0.000 1.160 82 A CA 0.926 52.784 52.037 -0.299 0.000 0.653 82 A CB -1.129 17.517 19.000 -0.589 0.000 0.801 82 A HN 0.839 nan 8.150 nan 0.000 0.455 83 F N -1.101 118.935 119.950 0.143 0.000 2.765 83 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 83 F C 1.842 177.729 175.800 0.145 0.000 1.111 83 F CA 0.568 58.642 58.000 0.124 0.000 1.359 83 F CB 0.286 39.331 39.000 0.075 0.000 1.097 83 F HN 0.369 nan 8.300 nan 0.000 0.577 84 G N 0.464 109.454 108.800 0.316 0.000 2.176 84 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 84 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 84 G C 0.054 175.018 174.900 0.107 0.000 0.979 84 G CA -0.250 44.944 45.100 0.157 0.000 0.641 84 G HN 0.399 nan 8.290 nan 0.000 0.530 85 E N 0.354 120.654 120.200 0.166 0.000 2.374 85 E HA 0.434 4.784 4.350 -0.000 0.000 0.260 85 E C -0.236 176.386 176.600 0.036 0.000 1.101 85 E CA -0.307 56.160 56.400 0.113 0.000 0.907 85 E CB 0.739 30.547 29.700 0.180 0.000 1.014 85 E HN 0.267 nan 8.360 nan 0.000 0.427 86 D N 0.459 120.853 120.400 -0.011 0.000 2.336 86 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 86 D C 0.535 176.745 176.300 -0.149 0.000 1.213 86 D CA 0.042 53.999 54.000 -0.071 0.000 0.870 86 D CB 0.984 41.746 40.800 -0.062 0.000 1.076 86 D HN 0.472 nan 8.370 nan 0.000 0.483 87 A N 4.962 127.617 122.820 -0.274 0.000 1.892 87 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 87 A C 2.021 179.294 177.584 -0.517 0.000 1.188 87 A CA 1.645 53.398 52.037 -0.473 0.000 0.631 87 A CB -0.508 17.981 19.000 -0.853 0.000 0.822 87 A HN 0.688 nan 8.150 nan 0.000 0.447 88 K N -0.288 119.780 120.400 -0.554 0.000 2.032 88 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 88 K C 2.282 178.834 176.600 -0.080 0.000 1.048 88 K CA 1.685 57.868 56.287 -0.173 0.000 0.927 88 K CB -0.218 32.278 32.500 -0.006 0.000 0.712 88 K HN 0.452 nan 8.250 nan 0.000 0.441 89 S N 0.412 116.056 115.700 -0.093 0.000 2.359 89 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 89 S C 1.983 176.546 174.600 -0.062 0.000 1.035 89 S CA 1.502 59.668 58.200 -0.056 0.000 1.018 89 S CB -0.294 62.879 63.200 -0.044 0.000 0.876 89 S HN 0.142 nan 8.310 nan 0.000 0.448 90 V N 2.103 121.959 119.914 -0.097 0.000 2.287 90 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 90 V C 2.286 178.325 176.094 -0.092 0.000 1.053 90 V CA 1.756 63.975 62.300 -0.135 0.000 1.027 90 V CB -0.817 30.812 31.823 -0.323 0.000 0.646 90 V HN 0.378 nan 8.190 nan 0.000 0.447 91 L N 0.744 121.936 121.223 -0.052 0.000 1.989 91 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 91 L C 2.130 178.951 176.870 -0.082 0.000 1.071 91 L CA 2.279 57.104 54.840 -0.024 0.000 0.749 91 L CB -1.108 41.010 42.059 0.098 0.000 0.890 91 L HN 0.313 nan 8.230 nan 0.000 0.431 92 D N -0.196 120.179 120.400 -0.043 0.000 2.104 92 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 92 D C 2.144 178.409 176.300 -0.058 0.000 0.994 92 D CA 1.518 55.490 54.000 -0.046 0.000 0.830 92 D CB -0.723 40.063 40.800 -0.022 0.000 0.959 92 D HN 0.547 nan 8.370 nan 0.000 0.452 93 G N 0.048 108.819 108.800 -0.048 0.000 2.440 93 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 93 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 93 G C 1.690 176.563 174.900 -0.046 0.000 1.154 93 G CA 1.550 46.630 45.100 -0.034 0.000 0.767 93 G HN 0.256 nan 8.290 nan 0.000 0.552 94 T N 0.712 115.219 114.554 -0.079 0.000 2.777 94 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 94 T C 2.522 177.119 174.700 -0.172 0.000 1.040 94 T CA 1.054 63.084 62.100 -0.116 0.000 1.141 94 T CB -0.213 68.519 68.868 -0.226 0.000 0.868 94 T HN 0.059 nan 8.240 nan 0.000 0.444 95 V N 1.761 121.555 119.914 -0.199 0.000 2.343 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 95 V C 2.901 178.930 176.094 -0.108 0.000 1.051 95 V CA 1.632 63.823 62.300 -0.181 0.000 1.036 95 V CB -1.183 30.542 31.823 -0.163 0.000 0.654 95 V HN 0.529 nan 8.190 nan 0.000 0.451 96 A N -0.362 122.411 122.820 -0.078 0.000 1.877 96 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 96 A C 2.300 179.861 177.584 -0.039 0.000 1.186 96 A CA 2.277 54.285 52.037 -0.048 0.000 0.620 96 A CB -0.487 18.493 19.000 -0.034 0.000 0.822 96 A HN 0.502 nan 8.150 nan 0.000 0.443 97 K N -1.505 118.873 120.400 -0.037 0.000 2.057 97 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 97 K C 2.051 178.638 176.600 -0.021 0.000 1.049 97 K CA 1.872 58.149 56.287 -0.016 0.000 0.931 97 K CB -0.233 32.267 32.500 -0.000 0.000 0.714 97 K HN 0.421 nan 8.250 nan 0.000 0.440 98 M N 1.305 120.875 119.600 -0.050 0.000 2.159 98 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 98 M C 1.103 177.379 176.300 -0.040 0.000 1.063 98 M CA 1.685 56.953 55.300 -0.052 0.000 1.110 98 M CB -0.242 32.292 32.600 -0.110 0.000 1.374 98 M HN 0.087 nan 8.290 nan 0.000 0.411 99 N N 0.198 118.870 118.700 -0.046 0.000 2.396 99 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 99 N C 1.413 176.912 175.510 -0.018 0.000 1.028 99 N CA 1.312 54.342 53.050 -0.034 0.000 0.893 99 N CB -0.328 38.136 38.487 -0.038 0.000 0.967 99 N HN 0.537 nan 8.380 nan 0.000 0.440 100 A N 0.407 123.220 122.820 -0.012 0.000 2.132 100 A HA 0.405 4.725 4.320 -0.000 0.000 0.213 100 A C 1.072 178.661 177.584 0.008 0.000 1.154 100 A CA 0.101 52.137 52.037 -0.002 0.000 0.753 100 A CB -0.261 18.739 19.000 0.000 0.000 0.826 100 A HN 0.210 nan 8.150 nan 0.000 0.469 101 A N -0.192 122.633 122.820 0.009 0.000 2.598 101 A HA 0.374 4.694 4.320 -0.000 0.000 0.239 101 A C 1.468 179.067 177.584 0.026 0.000 1.032 101 A CA 0.920 52.971 52.037 0.024 0.000 0.760 101 A CB -0.120 18.894 19.000 0.024 0.000 0.946 101 A HN 0.814 nan 8.150 nan 0.000 0.512 102 K N 1.558 121.982 120.400 0.040 0.000 2.243 102 K HA 0.202 4.522 4.320 -0.000 0.000 0.201 102 K C 0.290 176.922 176.600 0.052 0.000 1.051 102 K CA 1.945 58.258 56.287 0.043 0.000 0.970 102 K CB -0.526 32.004 32.500 0.049 0.000 0.755 102 K HN 1.120 nan 8.250 nan 0.000 0.465 103 D N -3.269 117.170 120.400 0.066 0.000 2.665 103 D HA 0.125 4.764 4.640 -0.000 0.000 0.287 103 D C 0.533 176.835 176.300 0.003 0.000 1.266 103 D CA -0.269 53.767 54.000 0.060 0.000 0.830 103 D CB 0.657 41.553 40.800 0.160 0.000 1.356 103 D HN 0.068 nan 8.370 nan 0.000 0.437 104 K N -0.483 119.837 120.400 -0.134 0.000 2.280 104 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 104 K C 0.751 177.169 176.600 -0.304 0.000 1.047 104 K CA 0.860 56.979 56.287 -0.280 0.000 0.942 104 K CB -0.289 31.928 32.500 -0.471 0.000 0.739 104 K HN 0.539 nan 8.250 nan 0.000 0.457 105 W N 2.038 123.363 121.300 0.042 0.000 2.453 105 W HA 0.054 4.714 4.660 0.000 0.000 0.289 105 W C 2.337 178.893 176.519 0.061 0.000 1.215 105 W CA 0.699 58.075 57.345 0.052 0.000 1.297 105 W CB -0.069 29.408 29.460 0.028 0.000 1.113 105 W HN 0.223 nan 8.180 nan 0.000 0.551 106 E N 0.785 121.129 120.200 0.240 0.000 2.047 106 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 106 E C 2.339 179.015 176.600 0.126 0.000 0.987 106 E CA 1.496 57.991 56.400 0.158 0.000 0.799 106 E CB -0.277 29.494 29.700 0.118 0.000 0.752 106 E HN 0.124 nan 8.360 nan 0.000 0.449 107 A N 1.595 124.467 122.820 0.087 0.000 1.940 107 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 107 A C 2.011 179.664 177.584 0.115 0.000 1.176 107 A CA 1.905 53.984 52.037 0.070 0.000 0.631 107 A CB -0.765 18.249 19.000 0.023 0.000 0.814 107 A HN 0.584 nan 8.150 nan 0.000 0.446 108 E N 0.095 120.364 120.200 0.116 0.000 2.152 108 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 108 E C 1.776 178.531 176.600 0.257 0.000 0.983 108 E CA 1.248 57.739 56.400 0.151 0.000 0.818 108 E CB -0.285 29.489 29.700 0.122 0.000 0.758 108 E HN 0.595 nan 8.360 nan 0.000 0.467 109 K N 0.641 121.210 120.400 0.282 0.000 2.057 109 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 109 K C 2.237 178.997 176.600 0.267 0.000 1.050 109 K CA 1.433 57.911 56.287 0.317 0.000 0.935 109 K CB -0.132 32.488 32.500 0.201 0.000 0.715 109 K HN 0.209 nan 8.250 nan 0.000 0.439 110 I N 0.497 121.193 120.570 0.209 0.000 2.142 110 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 110 I C 2.684 178.953 176.117 0.254 0.000 1.078 110 I CA 1.227 62.639 61.300 0.188 0.000 1.343 110 I CB -0.408 37.654 38.000 0.103 0.000 1.046 110 I HN 0.282 nan 8.210 nan 0.000 0.405 111 H N 1.548 120.695 119.070 0.127 0.000 2.270 111 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 111 H C 2.275 177.736 175.328 0.222 0.000 1.077 111 H CA 1.898 58.026 56.048 0.133 0.000 1.294 111 H CB -0.288 29.510 29.762 0.059 0.000 1.371 111 H HN 0.233 nan 8.280 nan 0.000 0.491 112 I N -0.109 120.660 120.570 0.332 0.000 2.208 112 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 112 I C 2.777 179.060 176.117 0.277 0.000 1.097 112 I CA 1.342 62.768 61.300 0.211 0.000 1.363 112 I CB -0.599 37.439 38.000 0.063 0.000 1.051 112 I HN 0.312 nan 8.210 nan 0.000 0.413 113 G N 0.307 109.297 108.800 0.317 0.000 2.422 113 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 113 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 113 G C 1.574 176.675 174.900 0.336 0.000 1.140 113 G CA 0.248 45.517 45.100 0.282 0.000 0.775 113 G HN 0.342 nan 8.290 nan 0.000 0.545 114 F N 1.649 121.768 119.950 0.281 0.000 2.134 114 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 114 F C 2.789 178.872 175.800 0.472 0.000 1.097 114 F CA 1.386 59.613 58.000 0.379 0.000 1.264 114 F CB -0.084 39.062 39.000 0.244 0.000 1.001 114 F HN -0.004 nan 8.300 nan 0.000 0.479 115 R N -0.020 120.752 120.500 0.453 0.000 2.073 115 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 115 R C 2.276 178.674 176.300 0.163 0.000 1.134 115 R CA 1.845 58.190 56.100 0.408 0.000 0.952 115 R CB -0.696 29.860 30.300 0.426 0.000 0.850 115 R HN 0.427 nan 8.270 nan 0.000 0.433 116 Q N -0.140 119.740 119.800 0.133 0.000 2.135 116 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 116 Q C 2.021 178.004 176.000 -0.030 0.000 0.981 116 Q CA 1.734 57.566 55.803 0.049 0.000 0.856 116 Q CB -0.038 28.734 28.738 0.057 0.000 0.902 116 Q HN 0.379 nan 8.270 nan 0.000 0.425 117 A N -0.807 121.962 122.820 -0.085 0.000 1.984 117 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 117 A C 0.988 178.237 177.584 -0.557 0.000 1.173 117 A CA 0.611 52.453 52.037 -0.326 0.000 0.673 117 A CB -0.031 18.695 19.000 -0.456 0.000 0.830 117 A HN 0.385 nan 8.150 nan 0.000 0.453 118 Y N -0.457 119.740 120.300 -0.171 0.000 2.481 118 Y HA 0.288 4.838 4.550 -0.000 0.000 0.247 118 Y C 0.739 176.338 175.900 -0.502 0.000 1.151 118 Y CA -0.567 57.370 58.100 -0.272 0.000 1.238 118 Y CB 0.288 38.505 38.460 -0.404 0.000 1.179 118 Y HN 0.048 nan 8.280 nan 0.000 0.524 119 K N 2.620 122.704 120.400 -0.526 0.000 2.524 119 K HA -0.006 4.314 4.320 -0.000 0.000 0.279 119 K C -2.568 173.614 176.600 -0.696 0.000 0.993 119 K CA -1.389 54.259 56.287 -1.065 0.000 1.030 119 K CB 0.329 32.519 32.500 -0.517 0.000 0.891 119 K HN -0.067 nan 8.250 nan 0.000 0.488 120 P HA -0.060 nan 4.420 nan 0.000 0.267 120 P C -2.264 174.865 177.300 -0.285 0.000 1.201 120 P CA -0.775 62.100 63.100 -0.375 0.000 0.775 120 P CB 0.247 31.787 31.700 -0.267 0.000 0.854 121 P HA 0.058 nan 4.420 nan 0.000 0.253 121 P C 0.617 177.751 177.300 -0.277 0.000 1.508 121 P CA 0.327 63.287 63.100 -0.233 0.000 0.883 121 P CB -0.084 31.502 31.700 -0.190 0.000 1.519 122 I N -0.361 120.042 120.570 -0.278 0.000 2.188 122 I HA 0.051 4.221 4.170 -0.000 0.000 0.237 122 I C 1.598 177.626 176.117 -0.149 0.000 1.073 122 I CA 0.864 61.998 61.300 -0.276 0.000 1.359 122 I CB -0.735 37.127 38.000 -0.231 0.000 1.083 122 I HN 0.139 nan 8.210 nan 0.000 0.412 123 M N 1.641 121.196 119.600 -0.074 0.000 2.314 123 M HA 0.342 4.822 4.480 -0.000 0.000 0.342 123 M C -2.401 173.892 176.300 -0.013 0.000 1.171 123 M CA -1.454 53.865 55.300 0.032 0.000 1.098 123 M CB 1.701 34.401 32.600 0.168 0.000 1.559 123 M HN -0.239 nan 8.290 nan 0.000 0.459 124 P HA -0.034 nan 4.420 nan 0.000 0.266 124 P C 0.555 177.939 177.300 0.139 0.000 1.195 124 P CA -0.264 62.847 63.100 0.019 0.000 0.768 124 P CB 0.567 32.349 31.700 0.137 0.000 0.838 125 V N 2.671 122.625 119.914 0.067 0.000 2.282 125 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 125 V C 2.017 178.207 176.094 0.160 0.000 1.057 125 V CA 2.023 64.401 62.300 0.130 0.000 1.032 125 V CB -0.969 30.900 31.823 0.076 0.000 0.645 125 V HN 0.611 nan 8.190 nan 0.000 0.447 126 N N -0.603 118.139 118.700 0.070 0.000 2.069 126 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 126 N C 1.778 177.256 175.510 -0.055 0.000 1.031 126 N CA 2.010 55.035 53.050 -0.042 0.000 0.852 126 N CB -0.507 37.872 38.487 -0.180 0.000 1.018 126 N HN 0.610 nan 8.380 nan 0.000 0.423 127 Y N -0.292 120.082 120.300 0.124 0.000 2.220 127 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 127 Y C 2.238 178.265 175.900 0.211 0.000 1.129 127 Y CA 0.628 58.811 58.100 0.139 0.000 1.161 127 Y CB -0.571 37.973 38.460 0.139 0.000 0.997 127 Y HN -0.032 nan 8.280 nan 0.000 0.522 128 F N 0.407 120.523 119.950 0.277 0.000 2.126 128 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 128 F C 1.827 177.773 175.800 0.243 0.000 1.096 128 F CA 1.556 59.728 58.000 0.288 0.000 1.255 128 F CB -0.480 38.618 39.000 0.163 0.000 0.997 128 F HN -0.074 nan 8.300 nan 0.000 0.479 129 L N -0.472 120.847 121.223 0.159 0.000 2.313 129 L HA -0.124 4.215 4.340 -0.000 0.000 0.214 129 L C 1.966 178.814 176.870 -0.036 0.000 1.119 129 L CA 1.082 55.937 54.840 0.025 0.000 0.809 129 L CB -0.693 41.420 42.059 0.090 0.000 0.933 129 L HN 0.114 nan 8.230 nan 0.000 0.449 130 D N 0.365 120.756 120.400 -0.014 0.000 2.149 130 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 130 D C 2.089 178.327 176.300 -0.103 0.000 0.972 130 D CA 1.306 55.278 54.000 -0.047 0.000 0.835 130 D CB 0.137 40.917 40.800 -0.034 0.000 0.966 130 D HN 0.189 nan 8.370 nan 0.000 0.476 131 G N 0.554 109.281 108.800 -0.122 0.000 2.421 131 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 131 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 131 G C 1.595 176.256 174.900 -0.400 0.000 1.171 131 G CA 0.461 45.364 45.100 -0.329 0.000 0.775 131 G HN 0.193 nan 8.290 nan 0.000 0.543 132 E N 0.297 120.302 120.200 -0.324 0.000 2.097 132 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 132 E C 2.426 178.942 176.600 -0.140 0.000 1.000 132 E CA 0.864 57.129 56.400 -0.225 0.000 0.804 132 E CB -0.286 29.326 29.700 -0.147 0.000 0.740 132 E HN 0.512 nan 8.360 nan 0.000 0.454 133 R N 0.805 121.232 120.500 -0.121 0.000 2.080 133 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 133 R C 2.277 178.514 176.300 -0.105 0.000 1.137 133 R CA 1.981 58.031 56.100 -0.084 0.000 0.943 133 R CB -0.082 30.176 30.300 -0.069 0.000 0.846 133 R HN 0.194 nan 8.270 nan 0.000 0.431 134 Q N 0.143 119.852 119.800 -0.152 0.000 2.049 134 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 134 Q C 2.346 178.230 176.000 -0.193 0.000 0.971 134 Q CA 1.475 57.185 55.803 -0.156 0.000 0.833 134 Q CB -0.024 28.614 28.738 -0.165 0.000 0.896 134 Q HN 0.375 nan 8.270 nan 0.000 0.434 135 L N -0.031 120.998 121.223 -0.324 0.000 2.056 135 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 135 L C 2.433 179.191 176.870 -0.187 0.000 1.078 135 L CA 1.142 55.741 54.840 -0.402 0.000 0.749 135 L CB -0.893 40.644 42.059 -0.870 0.000 0.901 135 L HN 0.342 nan 8.230 nan 0.000 0.433 136 G N -0.638 108.111 108.800 -0.085 0.000 2.422 136 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 136 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 136 G C 1.594 176.519 174.900 0.042 0.000 1.146 136 G CA 1.310 46.495 45.100 0.142 0.000 0.769 136 G HN 0.265 nan 8.290 nan 0.000 0.547 137 T N 0.433 114.978 114.554 -0.015 0.000 2.674 137 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 137 T C 2.466 177.153 174.700 -0.022 0.000 1.039 137 T CA 1.555 63.641 62.100 -0.023 0.000 1.150 137 T CB -0.126 68.719 68.868 -0.039 0.000 0.864 137 T HN 0.243 nan 8.240 nan 0.000 0.427 138 R N 0.979 121.459 120.500 -0.033 0.000 2.073 138 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 138 R C 2.213 178.506 176.300 -0.013 0.000 1.134 138 R CA 1.170 57.252 56.100 -0.029 0.000 0.952 138 R CB -1.202 29.070 30.300 -0.046 0.000 0.850 138 R HN 0.321 nan 8.270 nan 0.000 0.433 139 L N 0.177 121.410 121.223 0.016 0.000 2.013 139 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 139 L C 2.108 178.973 176.870 -0.009 0.000 1.073 139 L CA 2.058 56.914 54.840 0.028 0.000 0.753 139 L CB -0.479 41.649 42.059 0.114 0.000 0.890 139 L HN 0.319 nan 8.230 nan 0.000 0.432 140 M N -1.179 118.418 119.600 -0.004 0.000 2.117 140 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 140 M C 2.136 178.419 176.300 -0.028 0.000 1.065 140 M CA 1.762 57.049 55.300 -0.022 0.000 1.114 140 M CB -0.450 32.136 32.600 -0.023 0.000 1.361 140 M HN 0.314 nan 8.290 nan 0.000 0.408 141 E N 0.544 120.730 120.200 -0.024 0.000 2.058 141 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 141 E C 2.013 178.598 176.600 -0.024 0.000 0.997 141 E CA 1.198 57.585 56.400 -0.023 0.000 0.801 141 E CB -0.190 29.498 29.700 -0.021 0.000 0.746 141 E HN 0.490 nan 8.360 nan 0.000 0.450 142 L N 0.216 121.419 121.223 -0.033 0.000 2.056 142 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 142 L C 2.583 179.410 176.870 -0.071 0.000 1.078 142 L CA 1.074 55.886 54.840 -0.048 0.000 0.749 142 L CB -0.267 41.757 42.059 -0.058 0.000 0.901 142 L HN 0.041 nan 8.230 nan 0.000 0.433 143 R N -0.093 120.363 120.500 -0.075 0.000 2.073 143 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 143 R C 1.543 177.871 176.300 0.046 0.000 1.120 143 R CA 0.968 57.025 56.100 -0.073 0.000 0.967 143 R CB -0.188 30.074 30.300 -0.063 0.000 0.862 143 R HN 0.366 nan 8.270 nan 0.000 0.436 144 N N 0.876 119.594 118.700 0.031 0.000 2.449 144 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 144 N C -0.242 175.294 175.510 0.043 0.000 1.161 144 N CA 0.213 53.282 53.050 0.032 0.000 0.863 144 N CB 0.157 38.598 38.487 -0.077 0.000 0.980 144 N HN 0.050 nan 8.380 nan 0.000 0.458 145 L N 1.996 123.241 121.223 0.036 0.000 2.281 145 L HA 0.210 4.550 4.340 -0.000 0.000 0.285 145 L C 0.041 176.943 176.870 0.053 0.000 1.074 145 L CA 0.063 54.924 54.840 0.034 0.000 0.817 145 L CB 0.153 42.221 42.059 0.014 0.000 1.168 145 L HN 0.118 nan 8.230 nan 0.000 0.434 146 N N 3.598 122.344 118.700 0.077 0.000 2.727 146 N HA -0.346 4.394 4.740 -0.000 0.000 0.249 146 N C 0.751 176.309 175.510 0.081 0.000 1.048 146 N CA 1.262 54.366 53.050 0.091 0.000 0.714 146 N CB -1.599 36.924 38.487 0.061 0.000 0.959 146 N HN 0.801 nan 8.380 nan 0.000 0.544 147 Y N 0.031 120.274 120.300 -0.096 0.000 2.181 147 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 147 Y C 1.535 177.208 175.900 -0.377 0.000 1.179 147 Y CA 2.012 59.935 58.100 -0.296 0.000 1.179 147 Y CB -0.143 38.019 38.460 -0.497 0.000 0.973 147 Y HN 0.386 nan 8.280 nan 0.000 0.519 148 Y N -1.129 119.249 120.300 0.129 0.000 2.458 148 Y HA 0.065 4.615 4.550 -0.000 0.000 0.256 148 Y C 1.717 177.628 175.900 0.019 0.000 1.159 148 Y CA -0.094 58.038 58.100 0.053 0.000 1.261 148 Y CB -0.070 38.453 38.460 0.105 0.000 1.119 148 Y HN 0.056 nan 8.280 nan 0.000 0.524 149 D N 0.120 120.595 120.400 0.126 0.000 2.117 149 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 149 D C 0.574 176.907 176.300 0.055 0.000 0.987 149 D CA 1.217 55.270 54.000 0.087 0.000 0.829 149 D CB -0.418 40.424 40.800 0.069 0.000 0.961 149 D HN 0.092 nan 8.370 nan 0.000 0.460 150 T N 4.014 118.583 114.554 0.025 0.000 2.799 150 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 150 T C -2.134 172.579 174.700 0.022 0.000 0.947 150 T CA -1.130 60.984 62.100 0.024 0.000 1.141 150 T CB 1.359 70.243 68.868 0.026 0.000 0.891 150 T HN 0.062 nan 8.240 nan 0.000 0.533 151 P HA 0.159 nan 4.420 nan 0.000 0.272 151 P C 1.062 178.374 177.300 0.019 0.000 1.223 151 P CA -0.422 62.695 63.100 0.028 0.000 0.784 151 P CB 0.934 32.648 31.700 0.023 0.000 0.923 152 L N 0.942 122.177 121.223 0.020 0.000 2.089 152 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 152 L C 2.256 179.132 176.870 0.009 0.000 1.079 152 L CA 1.803 56.651 54.840 0.014 0.000 0.758 152 L CB -0.692 41.377 42.059 0.017 0.000 0.891 152 L HN 0.364 nan 8.230 nan 0.000 0.433 153 E N -0.299 119.905 120.200 0.006 0.000 2.077 153 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 153 E C 2.032 178.630 176.600 -0.002 0.000 0.989 153 E CA 1.063 57.463 56.400 -0.000 0.000 0.800 153 E CB -0.095 29.604 29.700 -0.002 0.000 0.746 153 E HN 0.319 nan 8.360 nan 0.000 0.452 154 E N -0.056 120.146 120.200 0.003 0.000 2.122 154 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 154 E C 1.740 178.343 176.600 0.006 0.000 0.977 154 E CA 0.236 56.635 56.400 -0.000 0.000 0.820 154 E CB -0.194 29.510 29.700 0.007 0.000 0.770 154 E HN 0.183 nan 8.360 nan 0.000 0.462 155 L N 0.911 122.149 121.223 0.026 0.000 2.046 155 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 155 L C 2.033 178.932 176.870 0.048 0.000 1.077 155 L CA 1.759 56.635 54.840 0.060 0.000 0.747 155 L CB -0.431 41.653 42.059 0.042 0.000 0.896 155 L HN 0.018 nan 8.230 nan 0.000 0.432 156 R N -0.440 120.073 120.500 0.021 0.000 2.091 156 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 156 R C 2.276 178.568 176.300 -0.014 0.000 1.136 156 R CA 1.854 57.961 56.100 0.013 0.000 0.959 156 R CB -0.366 29.936 30.300 0.003 0.000 0.856 156 R HN 0.382 nan 8.270 nan 0.000 0.437 157 K N 0.472 120.852 120.400 -0.034 0.000 2.057 157 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 157 K C 2.241 178.760 176.600 -0.135 0.000 1.050 157 K CA 1.390 57.636 56.287 -0.069 0.000 0.935 157 K CB -0.030 32.432 32.500 -0.063 0.000 0.715 157 K HN 0.270 nan 8.250 nan 0.000 0.439 158 Q N 0.240 119.943 119.800 -0.160 0.000 2.050 158 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 158 Q C 2.160 177.875 176.000 -0.475 0.000 0.980 158 Q CA 1.309 56.873 55.803 -0.398 0.000 0.840 158 Q CB -0.080 28.466 28.738 -0.321 0.000 0.898 158 Q HN 0.047 nan 8.270 nan 0.000 0.424 159 R N 0.279 120.701 120.500 -0.130 0.000 2.120 159 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 159 R C 0.720 177.003 176.300 -0.029 0.000 1.123 159 R CA 1.480 57.603 56.100 0.037 0.000 0.975 159 R CB -0.613 29.781 30.300 0.157 0.000 0.866 159 R HN 0.362 nan 8.270 nan 0.000 0.446 160 G N -0.006 108.753 108.800 -0.068 0.000 2.212 160 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 160 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 160 G C 0.075 174.964 174.900 -0.018 0.000 1.062 160 G CA 0.264 45.327 45.100 -0.061 0.000 0.815 160 G HN 0.605 nan 8.290 nan 0.000 0.497 161 V N -2.753 117.160 119.914 -0.001 0.000 3.083 161 V HA 0.797 4.917 4.120 -0.000 0.000 0.306 161 V C 0.840 176.931 176.094 -0.004 0.000 1.077 161 V CA -0.828 61.477 62.300 0.009 0.000 1.073 161 V CB 1.604 33.438 31.823 0.018 0.000 1.081 161 V HN 0.557 nan 8.190 nan 0.000 0.474 162 R N 1.763 122.262 120.500 -0.002 0.000 2.215 162 R HA 0.530 4.870 4.340 -0.000 0.000 0.336 162 R C -1.290 175.011 176.300 0.001 0.000 0.996 162 R CA -0.578 55.520 56.100 -0.004 0.000 0.847 162 R CB 1.406 31.703 30.300 -0.005 0.000 1.127 162 R HN 0.748 nan 8.270 nan 0.000 0.465 163 V N 6.608 126.522 119.914 0.000 0.000 2.403 163 V HA -0.016 4.104 4.120 -0.000 0.000 0.265 163 V C 1.321 177.424 176.094 0.016 0.000 1.034 163 V CA 0.017 62.319 62.300 0.004 0.000 1.036 163 V CB 0.992 32.812 31.823 -0.006 0.000 1.032 163 V HN 0.701 nan 8.190 nan 0.000 0.478 164 V N 3.826 123.759 119.914 0.032 0.000 2.379 164 V HA 0.033 4.153 4.120 -0.000 0.000 0.243 164 V C 0.618 176.784 176.094 0.121 0.000 1.035 164 V CA 1.245 63.579 62.300 0.057 0.000 1.035 164 V CB -0.424 31.430 31.823 0.051 0.000 0.673 164 V HN 0.993 nan 8.190 nan 0.000 0.457 165 H N -1.136 117.931 119.070 -0.004 0.000 3.026 165 H HA 0.678 5.234 4.556 -0.000 0.000 0.352 165 H C -1.486 173.843 175.328 0.000 0.000 1.090 165 H CA -0.692 55.355 56.048 -0.002 0.000 1.268 165 H CB 1.125 30.886 29.762 -0.003 0.000 1.816 165 H HN 0.080 nan 8.280 nan 0.000 0.518 166 L N 4.642 125.478 121.223 -0.644 0.000 2.388 166 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 166 L C -1.121 175.416 176.870 -0.556 0.000 0.998 166 L CA -0.745 53.819 54.840 -0.460 0.000 0.817 166 L CB 2.295 44.233 42.059 -0.201 0.000 1.338 166 L HN 0.796 nan 8.230 nan 0.000 0.414 167 Q N 1.888 121.501 119.800 -0.311 0.000 2.426 167 Q HA 0.779 5.119 4.340 -0.000 0.000 0.278 167 Q C -1.638 174.320 176.000 -0.070 0.000 1.007 167 Q CA -0.662 55.044 55.803 -0.162 0.000 0.850 167 Q CB 2.640 31.331 28.738 -0.078 0.000 1.427 167 Q HN 0.690 nan 8.270 nan 0.000 0.391 168 S N 0.000 115.677 115.700 -0.037 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 168 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517