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 2c4o_1_D DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.412 176.300 0.186 0.000 0.893 -2 R CA 0.000 56.226 56.100 0.210 0.000 0.921 -2 R CB 0.000 30.406 30.300 0.177 0.000 0.687 -1 G N 1.232 110.112 108.800 0.134 0.000 2.698 -1 G HA2 -0.467 3.494 3.960 0.001 0.000 0.337 -1 G HA3 -0.467 3.494 3.960 0.001 0.000 0.337 -1 G C 0.702 175.717 174.900 0.192 0.000 1.196 -1 G CA 0.989 46.164 45.100 0.125 0.000 0.965 -1 G HN 0.494 nan 8.290 nan 0.000 0.550 0 S N -0.183 115.598 115.700 0.135 0.000 2.475 0 S HA 0.224 4.694 4.470 0.001 0.000 0.224 0 S C 2.206 176.868 174.600 0.103 0.000 1.042 0 S CA 1.344 59.616 58.200 0.120 0.000 0.935 0 S CB 0.054 63.306 63.200 0.086 0.000 0.801 0 S HN 0.541 nan 8.310 nan 0.000 0.509 1 M N 1.857 121.521 119.600 0.107 0.000 2.132 1 M HA -0.042 4.438 4.480 0.001 0.000 0.263 1 M C 2.082 178.443 176.300 0.103 0.000 1.065 1 M CA 1.572 56.932 55.300 0.100 0.000 1.122 1 M CB -0.259 32.413 32.600 0.120 0.000 1.365 1 M HN 0.376 nan 8.290 nan 0.000 0.411 2 A N 0.027 122.944 122.820 0.160 0.000 1.930 2 A HA -0.089 4.232 4.320 0.001 0.000 0.215 2 A C 1.924 179.482 177.584 -0.042 0.000 1.176 2 A CA 1.026 53.160 52.037 0.163 0.000 0.632 2 A CB -0.870 18.326 19.000 0.325 0.000 0.819 2 A HN 0.546 nan 8.150 nan 0.000 0.445 3 L N 0.306 121.525 121.223 -0.006 0.000 2.042 3 L HA -0.158 4.182 4.340 0.001 0.000 0.210 3 L C 2.258 178.969 176.870 -0.265 0.000 1.076 3 L CA 2.627 57.391 54.840 -0.126 0.000 0.749 3 L CB -0.484 41.668 42.059 0.155 0.000 0.893 3 L HN 0.472 nan 8.230 nan 0.000 0.432 4 K N -1.176 119.099 120.400 -0.209 0.000 2.155 4 K HA -0.168 4.153 4.320 0.001 0.000 0.203 4 K C 2.372 178.737 176.600 -0.392 0.000 1.052 4 K CA 0.641 56.696 56.287 -0.387 0.000 0.948 4 K CB -0.145 32.284 32.500 -0.119 0.000 0.728 4 K HN 0.170 nan 8.250 nan 0.000 0.448 5 R N 1.241 121.626 120.500 -0.192 0.000 2.090 5 R HA -0.026 4.315 4.340 0.001 0.000 0.228 5 R C 2.061 178.294 176.300 -0.112 0.000 1.110 5 R CA 0.980 57.025 56.100 -0.091 0.000 0.973 5 R CB -0.349 29.962 30.300 0.019 0.000 0.869 5 R HN 0.297 nan 8.270 nan 0.000 0.440 6 I N 0.295 120.699 120.570 -0.275 0.000 2.110 6 I HA -0.297 3.874 4.170 0.001 0.000 0.236 6 I C 1.794 177.827 176.117 -0.141 0.000 1.068 6 I CA 1.784 62.806 61.300 -0.462 0.000 1.333 6 I CB -0.621 36.846 38.000 -0.889 0.000 1.054 6 I HN 0.320 nan 8.210 nan 0.000 0.402 7 H N -0.047 119.005 119.070 -0.030 0.000 2.572 7 H HA 0.121 4.677 4.556 0.001 0.000 0.278 7 H C 1.530 176.896 175.328 0.062 0.000 1.050 7 H CA 0.209 56.300 56.048 0.072 0.000 1.168 7 H CB -0.205 29.576 29.762 0.032 0.000 1.316 7 H HN 0.081 nan 8.280 nan 0.000 0.610 8 K N 0.758 121.132 120.400 -0.044 0.000 2.244 8 K HA 0.051 4.372 4.320 0.001 0.000 0.200 8 K C 1.585 178.229 176.600 0.072 0.000 1.052 8 K CA 0.631 56.920 56.287 0.003 0.000 0.980 8 K CB 0.388 32.849 32.500 -0.064 0.000 0.838 8 K HN 0.502 nan 8.250 nan 0.000 0.481 9 E N 0.694 120.952 120.200 0.097 0.000 2.158 9 E HA -0.128 4.222 4.350 0.001 0.000 0.191 9 E C 1.807 178.551 176.600 0.240 0.000 0.982 9 E CA 0.411 56.903 56.400 0.153 0.000 0.823 9 E CB 0.045 29.845 29.700 0.167 0.000 0.766 9 E HN -0.016 nan 8.360 nan 0.000 0.468 10 L N 1.842 123.267 121.223 0.336 0.000 2.046 10 L HA -0.159 4.182 4.340 0.001 0.000 0.208 10 L C 1.570 178.532 176.870 0.153 0.000 1.077 10 L CA 1.629 56.665 54.840 0.327 0.000 0.747 10 L CB -0.423 41.806 42.059 0.283 0.000 0.896 10 L HN 0.019 nan 8.230 nan 0.000 0.432 11 N N 0.057 118.839 118.700 0.137 0.000 2.120 11 N HA -0.179 4.562 4.740 0.001 0.000 0.188 11 N C 1.469 177.024 175.510 0.073 0.000 1.024 11 N CA 1.720 54.823 53.050 0.089 0.000 0.852 11 N CB -0.476 38.066 38.487 0.092 0.000 1.003 11 N HN 0.482 nan 8.380 nan 0.000 0.424 12 D N 0.776 121.226 120.400 0.084 0.000 2.149 12 D HA -0.080 4.561 4.640 0.001 0.000 0.201 12 D C 1.973 178.316 176.300 0.073 0.000 0.972 12 D CA 0.177 54.218 54.000 0.068 0.000 0.835 12 D CB -0.018 40.821 40.800 0.065 0.000 0.966 12 D HN 0.097 nan 8.370 nan 0.000 0.476 13 L N 1.207 122.492 121.223 0.103 0.000 2.093 13 L HA -0.058 4.283 4.340 0.001 0.000 0.208 13 L C 2.175 179.083 176.870 0.063 0.000 1.085 13 L CA 1.288 56.190 54.840 0.103 0.000 0.755 13 L CB -0.895 41.266 42.059 0.169 0.000 0.904 13 L HN -0.119 nan 8.230 nan 0.000 0.435 14 A N -0.265 122.585 122.820 0.049 0.000 1.930 14 A HA -0.132 4.189 4.320 0.001 0.000 0.215 14 A C 2.146 179.741 177.584 0.019 0.000 1.176 14 A CA 0.754 52.804 52.037 0.021 0.000 0.632 14 A CB -0.348 18.655 19.000 0.006 0.000 0.819 14 A HN 0.440 nan 8.150 nan 0.000 0.445 15 R N -0.779 119.737 120.500 0.027 0.000 2.313 15 R HA 0.043 4.383 4.340 0.001 0.000 0.199 15 R C -0.466 175.847 176.300 0.021 0.000 0.958 15 R CA 0.843 56.956 56.100 0.021 0.000 1.047 15 R CB -0.018 30.296 30.300 0.023 0.000 0.955 15 R HN 0.427 nan 8.270 nan 0.000 0.481 16 D N 0.296 120.712 120.400 0.026 0.000 3.118 16 D HA 0.080 4.721 4.640 0.001 0.000 0.286 16 D C -2.553 173.764 176.300 0.027 0.000 1.255 16 D CA -1.726 52.289 54.000 0.025 0.000 0.748 16 D CB 0.700 41.517 40.800 0.028 0.000 1.332 16 D HN -0.120 nan 8.370 nan 0.000 0.575 17 P HA 0.094 nan 4.420 nan 0.000 0.254 17 P C -2.178 175.134 177.300 0.020 0.000 1.186 17 P CA -0.646 62.466 63.100 0.019 0.000 0.868 17 P CB -0.141 31.565 31.700 0.010 0.000 0.856 18 P HA 0.076 nan 4.420 nan 0.000 0.268 18 P C 0.008 177.320 177.300 0.019 0.000 1.205 18 P CA -0.201 62.914 63.100 0.025 0.000 0.771 18 P CB 0.631 32.351 31.700 0.033 0.000 0.858 19 A N 4.143 126.974 122.820 0.018 0.000 2.583 19 A HA -0.072 4.248 4.320 0.001 0.000 0.249 19 A C 1.283 178.876 177.584 0.014 0.000 1.035 19 A CA 0.734 52.781 52.037 0.016 0.000 0.777 19 A CB -0.868 18.143 19.000 0.020 0.000 0.942 19 A HN 0.812 nan 8.150 nan 0.000 0.516 20 Q N -0.028 119.776 119.800 0.008 0.000 2.346 20 Q HA -0.256 4.085 4.340 0.001 0.000 0.302 20 Q C -0.721 175.275 176.000 -0.007 0.000 1.196 20 Q CA 1.148 56.951 55.803 -0.000 0.000 0.929 20 Q CB -2.498 26.244 28.738 0.007 0.000 1.245 20 Q HN 0.614 nan 8.270 nan 0.000 0.502 21 C N 1.093 120.390 119.300 -0.004 0.000 2.345 21 C HA 0.729 5.190 4.460 0.001 0.000 0.323 21 C C 0.205 175.186 174.990 -0.015 0.000 1.276 21 C CA -0.218 58.794 59.018 -0.009 0.000 1.543 21 C CB 1.756 29.501 27.740 0.008 0.000 2.211 21 C HN 0.561 nan 8.230 nan 0.000 0.493 22 S N 1.991 117.668 115.700 -0.038 0.000 2.501 22 S HA 0.889 5.360 4.470 0.001 0.000 0.301 22 S C -0.704 173.893 174.600 -0.005 0.000 1.096 22 S CA -0.255 57.925 58.200 -0.033 0.000 1.063 22 S CB 1.087 64.248 63.200 -0.065 0.000 1.042 22 S HN 1.149 nan 8.310 nan 0.000 0.494 23 A N 2.769 125.599 122.820 0.016 0.000 2.491 23 A HA 0.822 5.142 4.320 0.001 0.000 0.293 23 A C -0.180 177.352 177.584 -0.086 0.000 1.047 23 A CA -0.137 51.957 52.037 0.094 0.000 0.735 23 A CB 0.918 20.069 19.000 0.252 0.000 1.281 23 A HN 1.464 nan 8.150 nan 0.000 0.398 24 G N 1.664 110.297 108.800 -0.278 0.000 2.466 24 G HA2 0.711 4.672 3.960 0.001 0.000 0.291 24 G HA3 0.711 4.672 3.960 0.001 0.000 0.291 24 G C -3.525 170.770 174.900 -1.010 0.000 1.460 24 G CA -0.773 43.739 45.100 -0.979 0.000 0.791 24 G HN 0.541 nan 8.290 nan 0.000 0.505 25 P HA 0.245 nan 4.420 nan 0.000 0.267 25 P C 0.582 177.694 177.300 -0.314 0.000 1.205 25 P CA 0.085 62.781 63.100 -0.672 0.000 0.765 25 P CB 1.293 32.722 31.700 -0.452 0.000 0.828 26 V N 1.276 121.048 119.914 -0.237 0.000 2.223 26 V HA 0.592 4.712 4.120 0.001 0.000 0.249 26 V C 0.957 176.956 176.094 -0.157 0.000 1.233 26 V CA 0.535 62.695 62.300 -0.233 0.000 1.131 26 V CB -0.775 30.825 31.823 -0.372 0.000 1.298 26 V HN 1.016 nan 8.190 nan 0.000 0.498 27 G N 5.404 114.141 108.800 -0.105 0.000 2.715 27 G HA2 -0.197 3.764 3.960 0.001 0.000 0.221 27 G HA3 -0.197 3.764 3.960 0.001 0.000 0.221 27 G C -0.022 174.856 174.900 -0.037 0.000 1.204 27 G CA 0.355 45.423 45.100 -0.053 0.000 1.063 27 G HN 1.067 nan 8.290 nan 0.000 0.586 28 D N 0.266 120.669 120.400 0.005 0.000 2.431 28 D HA 0.387 5.028 4.640 0.001 0.000 0.213 28 D C 0.124 176.467 176.300 0.073 0.000 1.130 28 D CA 0.458 54.471 54.000 0.021 0.000 0.834 28 D CB 0.788 41.600 40.800 0.021 0.000 0.985 28 D HN 0.392 nan 8.370 nan 0.000 0.504 29 D N 0.374 120.843 120.400 0.114 0.000 2.317 29 D HA 0.160 4.801 4.640 0.001 0.000 0.234 29 D C 0.591 177.059 176.300 0.279 0.000 1.112 29 D CA -0.448 53.682 54.000 0.218 0.000 0.840 29 D CB 1.322 42.287 40.800 0.275 0.000 1.078 29 D HN -0.194 nan 8.370 nan 0.000 0.486 30 M N 2.952 122.732 119.600 0.300 0.000 2.492 30 M HA 0.124 4.604 4.480 0.001 0.000 0.262 30 M C 0.909 177.308 176.300 0.165 0.000 1.090 30 M CA 0.584 56.039 55.300 0.257 0.000 1.110 30 M CB -0.183 32.478 32.600 0.101 0.000 1.407 30 M HN 0.360 nan 8.290 nan 0.000 0.470 31 F N -1.847 118.225 119.950 0.203 0.000 2.765 31 F HA 0.115 4.643 4.527 0.001 0.000 0.302 31 F C 0.697 176.763 175.800 0.443 0.000 1.111 31 F CA 0.022 58.139 58.000 0.194 0.000 1.359 31 F CB -0.268 38.796 39.000 0.106 0.000 1.097 31 F HN 0.039 nan 8.300 nan 0.000 0.577 32 H N -0.605 118.799 119.070 0.557 0.000 2.860 32 H HA 0.285 4.841 4.556 0.001 0.000 0.312 32 H C -1.311 174.414 175.328 0.662 0.000 0.995 32 H CA -1.485 54.906 56.048 0.570 0.000 1.311 32 H CB 0.101 30.087 29.762 0.374 0.000 1.478 32 H HN -0.093 nan 8.280 nan 0.000 0.508 33 W N 2.572 124.125 121.300 0.421 0.000 2.804 33 W HA 0.551 5.212 4.660 0.001 0.000 0.352 33 W C -0.427 176.141 176.519 0.081 0.000 1.153 33 W CA -0.621 56.828 57.345 0.174 0.000 1.119 33 W CB 1.231 30.848 29.460 0.261 0.000 1.448 33 W HN 0.541 nan 8.180 nan 0.000 0.600 34 Q N 1.030 120.971 119.800 0.234 0.000 2.389 34 Q HA 0.763 5.104 4.340 0.001 0.000 0.277 34 Q C -1.597 174.476 176.000 0.122 0.000 1.082 34 Q CA -0.580 55.309 55.803 0.143 0.000 0.810 34 Q CB 2.226 31.017 28.738 0.089 0.000 1.374 34 Q HN 0.522 nan 8.270 nan 0.000 0.422 35 A N 1.860 124.729 122.820 0.083 0.000 2.475 35 A HA 0.851 5.172 4.320 0.001 0.000 0.301 35 A C -1.130 176.399 177.584 -0.091 0.000 1.059 35 A CA -0.579 51.464 52.037 0.010 0.000 0.710 35 A CB 2.129 21.123 19.000 -0.010 0.000 1.288 35 A HN 0.640 nan 8.150 nan 0.000 0.408 36 T N 2.050 116.496 114.554 -0.180 0.000 2.824 36 T HA 0.599 4.950 4.350 0.001 0.000 0.282 36 T C -0.728 173.848 174.700 -0.206 0.000 0.993 36 T CA -0.081 61.777 62.100 -0.403 0.000 0.967 36 T CB 0.930 69.493 68.868 -0.509 0.000 0.960 36 T HN 0.649 nan 8.240 nan 0.000 0.441 37 I N 3.826 124.316 120.570 -0.132 0.000 2.468 37 I HA 0.447 4.618 4.170 0.001 0.000 0.284 37 I C -0.818 175.380 176.117 0.135 0.000 1.038 37 I CA -1.045 60.273 61.300 0.030 0.000 1.083 37 I CB 0.897 38.955 38.000 0.097 0.000 1.223 37 I HN 0.608 nan 8.210 nan 0.000 0.443 38 M N 6.902 126.541 119.600 0.066 0.000 2.156 38 M HA 0.272 4.753 4.480 0.001 0.000 0.345 38 M C 0.948 177.363 176.300 0.190 0.000 1.398 38 M CA -0.132 55.221 55.300 0.088 0.000 1.148 38 M CB 0.696 33.312 32.600 0.027 0.000 1.663 38 M HN 0.728 nan 8.290 nan 0.000 0.464 39 G N 5.225 114.238 108.800 0.355 0.000 2.238 39 G HA2 0.051 4.012 3.960 0.001 0.000 0.234 39 G HA3 0.051 4.012 3.960 0.001 0.000 0.234 39 G C -2.604 172.435 174.900 0.232 0.000 1.181 39 G CA -0.860 44.474 45.100 0.391 0.000 0.871 39 G HN 0.374 nan 8.290 nan 0.000 0.490 40 P HA -0.062 nan 4.420 nan 0.000 0.267 40 P C 0.960 178.342 177.300 0.136 0.000 1.195 40 P CA -0.255 62.928 63.100 0.138 0.000 0.773 40 P CB 0.572 32.351 31.700 0.131 0.000 0.837 41 N N 1.697 120.455 118.700 0.097 0.000 2.142 41 N HA -0.133 4.608 4.740 0.001 0.000 0.186 41 N C 0.646 176.204 175.510 0.079 0.000 1.023 41 N CA 1.542 54.640 53.050 0.081 0.000 0.852 41 N CB -0.456 38.066 38.487 0.060 0.000 0.998 41 N HN 0.582 nan 8.380 nan 0.000 0.424 42 D N -0.170 120.278 120.400 0.080 0.000 2.427 42 D HA 0.050 4.690 4.640 0.001 0.000 0.224 42 D C 0.011 176.365 176.300 0.089 0.000 1.157 42 D CA -0.320 53.724 54.000 0.073 0.000 0.828 42 D CB -0.304 40.533 40.800 0.060 0.000 0.974 42 D HN 0.041 nan 8.370 nan 0.000 0.498 43 S N -0.517 115.254 115.700 0.120 0.000 2.664 43 S HA 0.522 4.993 4.470 0.001 0.000 0.304 43 S C -1.866 172.787 174.600 0.088 0.000 1.099 43 S CA -1.223 57.066 58.200 0.147 0.000 1.003 43 S CB 2.335 65.688 63.200 0.255 0.000 1.092 43 S HN -0.177 nan 8.310 nan 0.000 0.525 44 P HA -0.060 nan 4.420 nan 0.000 0.231 44 P C -0.019 177.116 177.300 -0.275 0.000 1.158 44 P CA 0.980 63.955 63.100 -0.210 0.000 0.763 44 P CB -0.320 31.167 31.700 -0.356 0.000 0.805 45 Y N 0.256 120.635 120.300 0.132 0.000 2.524 45 Y HA 0.133 4.684 4.550 0.000 0.000 0.266 45 Y C 1.530 177.563 175.900 0.221 0.000 1.180 45 Y CA -0.799 57.439 58.100 0.231 0.000 1.244 45 Y CB -0.681 37.927 38.460 0.247 0.000 1.125 45 Y HN 0.103 nan 8.280 nan 0.000 0.524 46 Q N 0.259 120.195 119.800 0.228 0.000 2.333 46 Q HA 0.216 4.557 4.340 0.001 0.000 0.299 46 Q C 1.296 177.373 176.000 0.128 0.000 1.067 46 Q CA 0.853 56.753 55.803 0.162 0.000 0.943 46 Q CB 0.563 29.361 28.738 0.100 0.000 1.233 46 Q HN 0.538 nan 8.270 nan 0.000 0.401 47 G N 1.577 110.435 108.800 0.096 0.000 2.212 47 G HA2 -0.281 3.680 3.960 0.001 0.000 0.266 47 G HA3 -0.281 3.680 3.960 0.001 0.000 0.266 47 G C 0.348 175.259 174.900 0.019 0.000 0.978 47 G CA -0.040 45.091 45.100 0.051 0.000 0.632 47 G HN 1.123 nan 8.290 nan 0.000 0.537 48 G N -1.009 107.812 108.800 0.035 0.000 2.425 48 G HA2 0.656 4.617 3.960 0.001 0.000 0.302 48 G HA3 0.656 4.617 3.960 0.001 0.000 0.302 48 G C -0.593 174.091 174.900 -0.360 0.000 1.159 48 G CA 0.052 45.045 45.100 -0.178 0.000 0.865 48 G HN 0.947 nan 8.290 nan 0.000 0.515 49 V N 1.444 121.033 119.914 -0.542 0.000 2.444 49 V HA 0.500 4.621 4.120 0.001 0.000 0.294 49 V C -1.052 174.708 176.094 -0.558 0.000 1.022 49 V CA -0.571 61.484 62.300 -0.409 0.000 0.850 49 V CB 1.009 32.723 31.823 -0.181 0.000 0.992 49 V HN 0.558 nan 8.190 nan 0.000 0.426 50 F N 4.326 124.289 119.950 0.021 0.000 2.482 50 F HA 0.702 5.230 4.527 0.001 0.000 0.331 50 F C -0.289 175.508 175.800 -0.005 0.000 1.115 50 F CA -0.682 57.422 58.000 0.173 0.000 0.955 50 F CB 1.427 40.616 39.000 0.314 0.000 1.136 50 F HN 0.269 nan 8.300 nan 0.000 0.452 51 F N 3.023 123.126 119.950 0.255 0.000 2.432 51 F HA 0.738 5.266 4.527 0.002 0.000 0.329 51 F C -0.499 175.312 175.800 0.018 0.000 1.076 51 F CA -0.883 57.180 58.000 0.105 0.000 1.018 51 F CB 1.310 40.354 39.000 0.074 0.000 1.201 51 F HN 0.108 nan 8.300 nan 0.000 0.489 52 L N 0.821 122.087 121.223 0.072 0.000 2.393 52 L HA 0.548 4.889 4.340 0.001 0.000 0.260 52 L C -0.300 176.555 176.870 -0.025 0.000 1.002 52 L CA -0.463 54.307 54.840 -0.117 0.000 0.818 52 L CB 2.341 44.165 42.059 -0.393 0.000 1.369 52 L HN 0.448 nan 8.230 nan 0.000 0.412 53 T N 2.843 117.354 114.554 -0.072 0.000 2.795 53 T HA 0.736 5.087 4.350 0.001 0.000 0.282 53 T C -0.383 174.211 174.700 -0.177 0.000 0.980 53 T CA -0.129 61.929 62.100 -0.071 0.000 1.012 53 T CB 0.404 69.192 68.868 -0.132 0.000 0.936 53 T HN 0.278 nan 8.240 nan 0.000 0.457 54 I N 3.374 123.901 120.570 -0.071 0.000 2.433 54 I HA 0.399 4.569 4.170 0.001 0.000 0.292 54 I C -0.251 175.864 176.117 -0.003 0.000 1.001 54 I CA -0.788 60.430 61.300 -0.137 0.000 1.119 54 I CB 1.622 39.582 38.000 -0.067 0.000 1.289 54 I HN 0.640 nan 8.210 nan 0.000 0.438 55 H N 5.649 124.609 119.070 -0.183 0.000 2.970 55 H HA 0.359 4.916 4.556 0.001 0.000 0.315 55 H C -1.172 174.031 175.328 -0.207 0.000 0.992 55 H CA -0.760 55.244 56.048 -0.074 0.000 1.363 55 H CB 1.318 31.038 29.762 -0.070 0.000 1.532 55 H HN 0.349 nan 8.280 nan 0.000 0.514 56 F N 5.001 124.904 119.950 -0.079 0.000 2.456 56 F HA 0.147 4.675 4.527 0.001 0.000 0.358 56 F C -1.677 174.156 175.800 0.055 0.000 1.095 56 F CA -2.215 55.639 58.000 -0.243 0.000 1.216 56 F CB 0.339 39.006 39.000 -0.555 0.000 1.125 56 F HN 0.353 nan 8.300 nan 0.000 0.549 57 P HA 0.033 nan 4.420 nan 0.000 0.271 57 P C 0.432 177.927 177.300 0.325 0.000 1.218 57 P CA -0.263 62.953 63.100 0.194 0.000 0.780 57 P CB 0.727 32.500 31.700 0.122 0.000 0.901 58 T N -2.366 112.308 114.554 0.199 0.000 3.570 58 T HA -0.009 4.342 4.350 0.001 0.000 0.258 58 T C 0.055 174.884 174.700 0.214 0.000 1.178 58 T CA 0.496 62.698 62.100 0.170 0.000 1.002 58 T CB -0.921 67.927 68.868 -0.032 0.000 0.993 58 T HN 0.279 nan 8.240 nan 0.000 0.567 59 D N -0.815 119.748 120.400 0.273 0.000 2.615 59 D HA 0.176 4.816 4.640 0.001 0.000 0.274 59 D C -0.487 176.033 176.300 0.367 0.000 1.512 59 D CA -0.619 53.532 54.000 0.252 0.000 0.803 59 D CB -0.146 40.752 40.800 0.162 0.000 1.182 59 D HN 0.431 nan 8.370 nan 0.000 0.473 60 Y N 2.811 123.264 120.300 0.255 0.000 2.683 60 Y HA 0.121 4.671 4.550 0.001 0.000 0.340 60 Y C -1.339 174.724 175.900 0.272 0.000 1.245 60 Y CA -0.806 57.439 58.100 0.242 0.000 1.485 60 Y CB 0.893 39.485 38.460 0.220 0.000 1.328 60 Y HN -0.066 nan 8.280 nan 0.000 0.603 61 P HA 0.019 nan 4.420 nan 0.000 0.262 61 P C 0.434 177.617 177.300 -0.194 0.000 1.304 61 P CA 0.546 63.123 63.100 -0.870 0.000 0.859 61 P CB -0.154 30.976 31.700 -0.951 0.000 1.310 62 F N 1.011 120.983 119.950 0.037 0.000 2.771 62 F HA 0.083 4.611 4.527 0.002 0.000 0.299 62 F C 1.098 177.011 175.800 0.189 0.000 1.177 62 F CA 0.869 58.944 58.000 0.126 0.000 1.450 62 F CB -0.181 38.861 39.000 0.069 0.000 1.114 62 F HN -0.159 nan 8.300 nan 0.000 0.587 63 K N 0.646 121.214 120.400 0.280 0.000 2.468 63 K HA 0.303 4.624 4.320 0.001 0.000 0.252 63 K C -2.755 173.688 176.600 -0.263 0.000 0.932 63 K CA -2.162 54.167 56.287 0.071 0.000 0.794 63 K CB 2.289 34.852 32.500 0.105 0.000 1.241 63 K HN -0.317 nan 8.250 nan 0.000 0.428 64 P HA 0.109 nan 4.420 nan 0.000 0.271 64 P C -2.593 174.296 177.300 -0.685 0.000 1.218 64 P CA -1.218 61.027 63.100 -1.425 0.000 0.780 64 P CB 0.197 31.173 31.700 -1.207 0.000 0.901 65 P HA 0.222 nan 4.420 nan 0.000 0.277 65 P C -0.547 176.491 177.300 -0.436 0.000 1.240 65 P CA -0.325 62.407 63.100 -0.612 0.000 0.798 65 P CB 0.932 32.027 31.700 -1.009 0.000 0.979 66 K N 1.312 121.528 120.400 -0.307 0.000 2.273 66 K HA 0.358 4.679 4.320 0.001 0.000 0.287 66 K C -0.551 175.901 176.600 -0.246 0.000 1.089 66 K CA -0.534 55.629 56.287 -0.207 0.000 0.909 66 K CB 0.536 32.983 32.500 -0.088 0.000 1.123 66 K HN 0.241 nan 8.250 nan 0.000 0.473 67 V N 2.342 122.119 119.914 -0.230 0.000 2.459 67 V HA 0.672 4.793 4.120 0.001 0.000 0.295 67 V C -0.271 175.719 176.094 -0.173 0.000 1.029 67 V CA -0.808 61.355 62.300 -0.230 0.000 0.874 67 V CB 1.425 33.107 31.823 -0.235 0.000 0.985 67 V HN 0.848 nan 8.190 nan 0.000 0.438 68 A N 3.851 126.563 122.820 -0.180 0.000 2.515 68 A HA 0.854 5.175 4.320 0.001 0.000 0.298 68 A C -1.257 176.265 177.584 -0.104 0.000 1.059 68 A CA -0.505 51.478 52.037 -0.090 0.000 0.698 68 A CB 1.194 20.164 19.000 -0.050 0.000 1.289 68 A HN 0.560 nan 8.150 nan 0.000 0.404 69 F N 0.954 120.896 119.950 -0.013 0.000 2.427 69 F HA 0.368 4.895 4.527 0.001 0.000 0.352 69 F C 1.653 177.489 175.800 0.059 0.000 1.100 69 F CA 0.782 58.800 58.000 0.030 0.000 1.191 69 F CB 1.889 40.895 39.000 0.010 0.000 1.128 69 F HN 0.634 nan 8.300 nan 0.000 0.533 70 T N 0.938 115.660 114.554 0.280 0.000 3.040 70 T HA 0.022 4.372 4.350 0.001 0.000 0.252 70 T C 0.627 175.470 174.700 0.238 0.000 1.064 70 T CA 0.687 62.909 62.100 0.202 0.000 1.110 70 T CB 0.090 69.054 68.868 0.160 0.000 0.921 70 T HN 0.450 nan 8.240 nan 0.000 0.480 71 T N 2.630 117.420 114.554 0.392 0.000 2.845 71 T HA 0.375 4.725 4.350 0.001 0.000 0.288 71 T C 0.058 174.968 174.700 0.349 0.000 0.980 71 T CA -0.540 61.793 62.100 0.389 0.000 1.071 71 T CB 1.541 70.741 68.868 0.554 0.000 0.941 71 T HN 0.123 nan 8.240 nan 0.000 0.487 72 R N 2.443 123.069 120.500 0.208 0.000 2.623 72 R HA 0.500 4.840 4.340 0.001 0.000 0.271 72 R C -0.541 175.999 176.300 0.400 0.000 1.043 72 R CA 0.081 56.266 56.100 0.142 0.000 1.083 72 R CB 0.254 30.358 30.300 -0.326 0.000 0.974 72 R HN 0.649 nan 8.270 nan 0.000 0.436 73 I N 2.636 123.423 120.570 0.362 0.000 2.842 73 I HA 0.147 4.318 4.170 0.001 0.000 0.297 73 I C -1.797 174.422 176.117 0.170 0.000 1.380 73 I CA -0.971 60.518 61.300 0.316 0.000 1.018 73 I CB 1.790 39.620 38.000 -0.283 0.000 1.311 73 I HN 0.685 nan 8.210 nan 0.000 0.439 74 Y N 6.513 126.767 120.300 -0.076 0.000 2.650 74 Y HA 0.470 5.020 4.550 0.001 0.000 0.343 74 Y C -0.995 174.740 175.900 -0.275 0.000 1.078 74 Y CA 0.135 57.858 58.100 -0.628 0.000 1.356 74 Y CB -0.080 37.719 38.460 -1.102 0.000 1.204 74 Y HN 0.565 nan 8.280 nan 0.000 0.508 75 H N 6.390 125.183 119.070 -0.463 0.000 2.930 75 H HA 0.370 4.926 4.556 0.001 0.000 0.371 75 H C -2.277 172.858 175.328 -0.321 0.000 1.169 75 H CA -2.236 53.629 56.048 -0.305 0.000 1.157 75 H CB 2.678 32.249 29.762 -0.319 0.000 1.789 75 H HN 0.253 nan 8.280 nan 0.000 0.547 76 P HA -0.026 nan 4.420 nan 0.000 0.231 76 P C -0.181 176.928 177.300 -0.318 0.000 1.168 76 P CA 0.803 63.631 63.100 -0.453 0.000 0.779 76 P CB 0.663 32.133 31.700 -0.383 0.000 0.844 77 N N -0.004 118.520 118.700 -0.293 0.000 2.275 77 N HA 0.255 4.995 4.740 0.001 0.000 0.236 77 N C 0.000 175.601 175.510 0.152 0.000 1.154 77 N CA 0.049 53.123 53.050 0.039 0.000 0.866 77 N CB 1.078 39.647 38.487 0.138 0.000 1.093 77 N HN 0.274 nan 8.380 nan 0.000 0.515 78 I N 1.416 122.037 120.570 0.084 0.000 2.560 78 I HA 0.100 4.271 4.170 0.001 0.000 0.283 78 I C 0.118 176.201 176.117 -0.056 0.000 1.115 78 I CA -0.740 60.557 61.300 -0.005 0.000 1.066 78 I CB 1.352 39.251 38.000 -0.169 0.000 1.221 78 I HN 0.055 nan 8.210 nan 0.000 0.450 79 N N 2.963 121.648 118.700 -0.026 0.000 2.332 79 N HA 0.189 4.930 4.740 0.001 0.000 0.282 79 N C 0.638 176.147 175.510 -0.002 0.000 1.288 79 N CA -0.664 52.369 53.050 -0.028 0.000 0.949 79 N CB 0.441 38.921 38.487 -0.012 0.000 1.108 79 N HN 0.336 nan 8.380 nan 0.000 0.542 80 S N -0.314 115.396 115.700 0.016 0.000 2.402 80 S HA -0.057 4.414 4.470 0.001 0.000 0.229 80 S C 1.170 175.789 174.600 0.032 0.000 1.021 80 S CA 0.536 58.758 58.200 0.038 0.000 0.974 80 S CB -0.468 62.754 63.200 0.037 0.000 0.800 80 S HN 0.492 nan 8.310 nan 0.000 0.484 81 N N 0.798 119.516 118.700 0.029 0.000 2.521 81 N HA 0.084 4.824 4.740 0.001 0.000 0.188 81 N C 1.315 176.858 175.510 0.056 0.000 1.146 81 N CA 0.816 53.885 53.050 0.033 0.000 0.893 81 N CB 0.056 38.557 38.487 0.023 0.000 0.975 81 N HN 0.540 nan 8.380 nan 0.000 0.451 82 G N -0.293 108.550 108.800 0.072 0.000 2.176 82 G HA2 -0.281 3.679 3.960 0.001 0.000 0.253 82 G HA3 -0.281 3.679 3.960 0.001 0.000 0.253 82 G C 0.054 175.047 174.900 0.156 0.000 0.979 82 G CA 0.229 45.415 45.100 0.143 0.000 0.641 82 G HN 0.322 nan 8.290 nan 0.000 0.530 83 S N 0.258 116.008 115.700 0.083 0.000 2.549 83 S HA 0.459 4.930 4.470 0.001 0.000 0.286 83 S C 0.658 175.310 174.600 0.086 0.000 1.314 83 S CA 0.230 58.468 58.200 0.064 0.000 1.062 83 S CB 0.795 64.013 63.200 0.030 0.000 0.865 83 S HN 0.407 nan 8.310 nan 0.000 0.498 84 I N 1.969 122.590 120.570 0.084 0.000 2.377 84 I HA 0.242 4.413 4.170 0.001 0.000 0.293 84 I C -0.025 176.122 176.117 0.051 0.000 0.987 84 I CA -0.445 60.911 61.300 0.094 0.000 1.185 84 I CB 1.378 39.444 38.000 0.110 0.000 1.341 84 I HN 0.566 nan 8.210 nan 0.000 0.455 85 C N 8.440 127.772 119.300 0.054 0.000 2.138 85 C HA 0.554 5.015 4.460 0.001 0.000 0.398 85 C C -0.412 174.604 174.990 0.044 0.000 1.029 85 C CA -0.369 58.672 59.018 0.039 0.000 1.426 85 C CB -1.304 26.454 27.740 0.030 0.000 1.652 85 C HN 0.572 nan 8.230 nan 0.000 0.486 86 L N 5.723 126.969 121.223 0.039 0.000 2.376 86 L HA 0.493 4.834 4.340 0.001 0.000 0.275 86 L C 0.942 177.842 176.870 0.050 0.000 0.987 86 L CA 0.367 55.233 54.840 0.044 0.000 0.828 86 L CB 1.100 43.184 42.059 0.043 0.000 1.249 86 L HN 0.561 nan 8.230 nan 0.000 0.409 87 D N 4.341 124.773 120.400 0.052 0.000 2.116 87 D HA -0.251 4.389 4.640 0.001 0.000 0.193 87 D C 1.874 178.230 176.300 0.094 0.000 0.998 87 D CA 2.562 56.598 54.000 0.059 0.000 0.836 87 D CB 0.060 40.889 40.800 0.048 0.000 0.951 87 D HN 0.795 nan 8.370 nan 0.000 0.449 88 I N -1.288 119.349 120.570 0.111 0.000 2.700 88 I HA -0.144 4.027 4.170 0.001 0.000 0.261 88 I C 2.034 178.339 176.117 0.314 0.000 1.219 88 I CA 0.868 62.285 61.300 0.195 0.000 1.463 88 I CB -0.474 37.624 38.000 0.163 0.000 1.092 88 I HN -0.098 nan 8.210 nan 0.000 0.452 89 L N 0.068 121.385 121.223 0.157 0.000 2.610 89 L HA 0.104 4.445 4.340 0.001 0.000 0.232 89 L C 1.980 178.846 176.870 -0.007 0.000 1.149 89 L CA 0.343 55.209 54.840 0.043 0.000 0.872 89 L CB -0.313 41.735 42.059 -0.018 0.000 0.992 89 L HN 0.368 nan 8.230 nan 0.000 0.447 90 R N -1.803 118.751 120.500 0.090 0.000 5.615 90 R HA 0.042 4.383 4.340 0.001 0.000 0.087 90 R C 2.110 178.488 176.300 0.130 0.000 0.786 90 R CA 1.059 57.200 56.100 0.067 0.000 0.846 90 R CB -0.870 29.444 30.300 0.023 0.000 1.105 90 R HN 0.097 nan 8.270 nan 0.000 0.383 91 S N 1.304 117.059 115.700 0.092 0.000 2.359 91 S HA -0.164 4.307 4.470 0.001 0.000 0.223 91 S C 1.353 176.014 174.600 0.102 0.000 1.039 91 S CA 1.367 59.617 58.200 0.084 0.000 1.042 91 S CB -0.278 62.955 63.200 0.055 0.000 0.915 91 S HN 0.282 nan 8.310 nan 0.000 0.439 92 Q N 0.428 120.290 119.800 0.103 0.000 2.239 92 Q HA 0.295 4.636 4.340 0.001 0.000 0.219 92 Q C -0.354 175.709 176.000 0.105 0.000 0.901 92 Q CA -0.267 55.583 55.803 0.078 0.000 0.949 92 Q CB -0.226 28.541 28.738 0.049 0.000 1.038 92 Q HN 0.701 nan 8.270 nan 0.000 0.458 93 W N -0.064 121.227 121.300 -0.015 0.000 2.237 93 W HA 0.507 5.168 4.660 0.001 0.000 0.335 93 W C -0.451 176.043 176.519 -0.042 0.000 1.230 93 W CA -0.172 57.158 57.345 -0.026 0.000 1.253 93 W CB 1.269 30.720 29.460 -0.016 0.000 1.129 93 W HN -0.017 nan 8.180 nan 0.000 0.590 94 S N 4.469 119.443 115.700 -1.210 0.000 2.536 94 S HA 0.385 4.855 4.470 0.001 0.000 0.271 94 S C -2.051 171.860 174.600 -1.148 0.000 1.134 94 S CA -1.295 56.392 58.200 -0.854 0.000 0.897 94 S CB 2.149 65.041 63.200 -0.514 0.000 1.094 94 S HN 0.252 nan 8.310 nan 0.000 0.473 95 P HA 0.048 nan 4.420 nan 0.000 0.221 95 P C 0.893 177.867 177.300 -0.544 0.000 1.145 95 P CA 1.068 63.809 63.100 -0.598 0.000 0.795 95 P CB 0.075 31.332 31.700 -0.739 0.000 0.775 96 A N -1.929 120.596 122.820 -0.492 0.000 2.235 96 A HA 0.041 4.362 4.320 0.001 0.000 0.208 96 A C 0.782 178.144 177.584 -0.370 0.000 1.172 96 A CA 0.617 52.439 52.037 -0.358 0.000 0.786 96 A CB -0.850 17.987 19.000 -0.273 0.000 0.804 96 A HN 0.072 nan 8.150 nan 0.000 0.479 97 L N -0.066 120.806 121.223 -0.586 0.000 2.416 97 L HA 0.543 4.884 4.340 0.001 0.000 0.262 97 L C 0.827 177.560 176.870 -0.227 0.000 1.093 97 L CA 0.485 55.017 54.840 -0.513 0.000 0.801 97 L CB 1.495 43.010 42.059 -0.907 0.000 1.191 97 L HN 0.332 nan 8.230 nan 0.000 0.459 98 T N -2.808 111.742 114.554 -0.006 0.000 2.883 98 T HA 0.460 4.811 4.350 0.001 0.000 0.296 98 T C 0.989 175.830 174.700 0.236 0.000 1.117 98 T CA -0.713 61.499 62.100 0.187 0.000 1.006 98 T CB 0.900 69.835 68.868 0.111 0.000 1.191 98 T HN 0.222 nan 8.240 nan 0.000 0.508 99 I N 0.902 121.612 120.570 0.233 0.000 2.454 99 I HA -0.129 4.042 4.170 0.001 0.000 0.254 99 I C 2.665 178.853 176.117 0.117 0.000 1.156 99 I CA 1.321 62.692 61.300 0.119 0.000 1.433 99 I CB -1.506 36.521 38.000 0.044 0.000 1.082 99 I HN 0.858 nan 8.210 nan 0.000 0.432 100 S N 0.905 116.685 115.700 0.132 0.000 2.348 100 S HA -0.199 4.272 4.470 0.001 0.000 0.221 100 S C 2.030 176.672 174.600 0.071 0.000 1.033 100 S CA 1.422 59.684 58.200 0.103 0.000 1.010 100 S CB -0.015 63.242 63.200 0.095 0.000 0.891 100 S HN 0.389 nan 8.310 nan 0.000 0.442 101 K N 0.301 120.740 120.400 0.064 0.000 2.148 101 K HA -0.014 4.306 4.320 0.001 0.000 0.204 101 K C 1.991 178.623 176.600 0.054 0.000 1.050 101 K CA 1.211 57.523 56.287 0.041 0.000 0.942 101 K CB -0.248 32.260 32.500 0.012 0.000 0.724 101 K HN 0.280 nan 8.250 nan 0.000 0.446 102 V N 1.850 121.816 119.914 0.086 0.000 2.358 102 V HA -0.231 3.890 4.120 0.001 0.000 0.246 102 V C 2.170 178.280 176.094 0.026 0.000 1.047 102 V CA 1.512 63.859 62.300 0.079 0.000 1.035 102 V CB -0.426 31.448 31.823 0.085 0.000 0.658 102 V HN 0.267 nan 8.190 nan 0.000 0.452 103 L N -0.870 120.367 121.223 0.022 0.000 2.056 103 L HA -0.136 4.204 4.340 0.001 0.000 0.207 103 L C 2.497 179.371 176.870 0.006 0.000 1.078 103 L CA 1.087 55.928 54.840 0.001 0.000 0.749 103 L CB -0.617 41.454 42.059 0.019 0.000 0.901 103 L HN 0.270 nan 8.230 nan 0.000 0.433 104 L N -0.394 120.841 121.223 0.020 0.000 2.046 104 L HA -0.180 4.161 4.340 0.001 0.000 0.208 104 L C 2.695 179.573 176.870 0.014 0.000 1.077 104 L CA 1.664 56.515 54.840 0.018 0.000 0.747 104 L CB -1.155 40.916 42.059 0.021 0.000 0.896 104 L HN 0.275 nan 8.230 nan 0.000 0.432 105 S N -0.085 115.625 115.700 0.017 0.000 2.382 105 S HA -0.093 4.378 4.470 0.001 0.000 0.228 105 S C 2.008 176.612 174.600 0.008 0.000 1.027 105 S CA 0.972 59.183 58.200 0.018 0.000 0.991 105 S CB -0.071 63.148 63.200 0.031 0.000 0.823 105 S HN 0.322 nan 8.310 nan 0.000 0.469 106 I N 1.025 121.594 120.570 -0.002 0.000 2.202 106 I HA -0.192 3.979 4.170 0.001 0.000 0.242 106 I C 2.285 178.381 176.117 -0.034 0.000 1.091 106 I CA 0.750 62.042 61.300 -0.014 0.000 1.368 106 I CB -0.578 37.407 38.000 -0.025 0.000 1.058 106 I HN 0.331 nan 8.210 nan 0.000 0.410 107 C N 0.395 119.682 119.300 -0.021 0.000 2.403 107 C HA -0.161 4.299 4.460 0.001 0.000 0.279 107 C C 3.161 178.137 174.990 -0.024 0.000 1.269 107 C CA 1.301 60.305 59.018 -0.022 0.000 1.774 107 C CB -1.097 26.645 27.740 0.004 0.000 1.993 107 C HN 0.506 nan 8.230 nan 0.000 0.496 108 S N 0.189 115.884 115.700 -0.008 0.000 2.387 108 S HA -0.024 4.447 4.470 0.001 0.000 0.226 108 S C 1.821 176.423 174.600 0.003 0.000 1.026 108 S CA 0.554 58.759 58.200 0.008 0.000 0.972 108 S CB -0.330 62.881 63.200 0.017 0.000 0.814 108 S HN 0.545 nan 8.310 nan 0.000 0.477 109 L N 1.686 122.897 121.223 -0.021 0.000 2.127 109 L HA -0.070 4.271 4.340 0.001 0.000 0.211 109 L C 1.811 178.635 176.870 -0.077 0.000 1.089 109 L CA 1.318 56.145 54.840 -0.022 0.000 0.757 109 L CB -0.631 41.399 42.059 -0.048 0.000 0.899 109 L HN 0.323 nan 8.230 nan 0.000 0.434 110 L N -1.215 119.895 121.223 -0.189 0.000 2.093 110 L HA -0.216 4.124 4.340 0.001 0.000 0.208 110 L C 2.539 179.424 176.870 0.025 0.000 1.085 110 L CA 1.257 55.929 54.840 -0.280 0.000 0.755 110 L CB -1.362 40.459 42.059 -0.397 0.000 0.904 110 L HN 0.407 nan 8.230 nan 0.000 0.435 111 C N -1.045 118.289 119.300 0.057 0.000 2.634 111 C HA 0.059 4.520 4.460 0.001 0.000 0.268 111 C C 0.883 175.946 174.990 0.122 0.000 1.322 111 C CA -0.174 58.917 59.018 0.120 0.000 1.737 111 C CB -0.232 27.563 27.740 0.092 0.000 1.976 111 C HN 0.424 nan 8.230 nan 0.000 0.547 112 D N 0.261 120.721 120.400 0.099 0.000 2.586 112 D HA 0.219 4.859 4.640 0.001 0.000 0.254 112 D C -2.435 173.915 176.300 0.082 0.000 1.248 112 D CA -0.863 53.195 54.000 0.096 0.000 0.843 112 D CB 1.016 41.863 40.800 0.078 0.000 1.332 112 D HN 0.144 nan 8.370 nan 0.000 0.523 113 P HA 0.123 nan 4.420 nan 0.000 0.272 113 P C -0.441 176.842 177.300 -0.029 0.000 1.240 113 P CA -0.411 62.678 63.100 -0.018 0.000 0.791 113 P CB 0.778 32.269 31.700 -0.349 0.000 0.978 114 N N 1.889 120.572 118.700 -0.029 0.000 2.936 114 N HA 0.134 4.874 4.740 0.001 0.000 0.243 114 N C -1.644 173.860 175.510 -0.010 0.000 1.149 114 N CA -2.265 50.791 53.050 0.011 0.000 0.914 114 N CB 0.643 39.144 38.487 0.023 0.000 1.179 114 N HN 0.201 nan 8.380 nan 0.000 0.502 115 P HA -0.056 nan 4.420 nan 0.000 0.231 115 P C 0.165 177.482 177.300 0.029 0.000 1.158 115 P CA 0.781 63.916 63.100 0.058 0.000 0.763 115 P CB 0.590 32.432 31.700 0.237 0.000 0.805 116 D N 0.488 120.902 120.400 0.023 0.000 2.249 116 D HA -0.052 4.588 4.640 0.001 0.000 0.205 116 D C 0.713 177.016 176.300 0.004 0.000 0.962 116 D CA 1.086 55.093 54.000 0.012 0.000 0.860 116 D CB -0.034 40.774 40.800 0.013 0.000 0.955 116 D HN 0.426 nan 8.370 nan 0.000 0.505 117 D N 0.683 121.082 120.400 -0.001 0.000 2.502 117 D HA 0.129 4.770 4.640 0.001 0.000 0.301 117 D C -2.821 173.467 176.300 -0.019 0.000 1.202 117 D CA -1.607 52.391 54.000 -0.004 0.000 0.878 117 D CB 1.373 42.176 40.800 0.005 0.000 1.062 117 D HN 0.001 nan 8.370 nan 0.000 0.499 118 P HA 0.081 nan 4.420 nan 0.000 0.281 118 P C 0.466 177.740 177.300 -0.043 0.000 1.252 118 P CA -0.614 62.456 63.100 -0.051 0.000 0.778 118 P CB 2.232 33.905 31.700 -0.044 0.000 0.895 119 L N 4.495 125.685 121.223 -0.055 0.000 2.529 119 L HA 0.143 4.484 4.340 0.001 0.000 0.223 119 L C 0.338 177.175 176.870 -0.055 0.000 1.113 119 L CA 0.855 55.672 54.840 -0.039 0.000 0.861 119 L CB 0.454 42.497 42.059 -0.026 0.000 1.012 119 L HN 0.104 nan 8.230 nan 0.000 0.461 120 V N 0.392 120.254 119.914 -0.086 0.000 2.454 120 V HA 0.272 4.392 4.120 0.001 0.000 0.267 120 V C -1.600 174.438 176.094 -0.092 0.000 0.993 120 V CA -0.985 61.254 62.300 -0.102 0.000 0.836 120 V CB 1.036 32.755 31.823 -0.173 0.000 1.055 120 V HN -0.007 nan 8.190 nan 0.000 0.452 121 P HA -0.253 nan 4.420 nan 0.000 0.218 121 P C 1.672 178.960 177.300 -0.021 0.000 1.165 121 P CA 1.511 64.593 63.100 -0.030 0.000 0.922 121 P CB 0.512 32.203 31.700 -0.016 0.000 0.794 122 E N -0.635 119.552 120.200 -0.022 0.000 2.110 122 E HA -0.153 4.198 4.350 0.001 0.000 0.193 122 E C 1.880 178.488 176.600 0.012 0.000 0.988 122 E CA 1.152 57.553 56.400 0.003 0.000 0.804 122 E CB -1.042 28.664 29.700 0.010 0.000 0.745 122 E HN 0.200 nan 8.360 nan 0.000 0.458 123 I N -0.063 120.462 120.570 -0.074 0.000 2.315 123 I HA -0.227 3.943 4.170 0.001 0.000 0.248 123 I C 2.237 178.410 176.117 0.094 0.000 1.117 123 I CA 0.946 62.191 61.300 -0.091 0.000 1.404 123 I CB -0.353 37.378 38.000 -0.449 0.000 1.071 123 I HN 0.141 nan 8.210 nan 0.000 0.419 124 A N 0.546 123.378 122.820 0.020 0.000 1.969 124 A HA -0.158 4.163 4.320 0.001 0.000 0.218 124 A C 2.431 180.081 177.584 0.110 0.000 1.169 124 A CA 1.137 53.211 52.037 0.061 0.000 0.635 124 A CB -0.425 18.576 19.000 0.001 0.000 0.810 124 A HN 0.273 nan 8.150 nan 0.000 0.445 125 R N -0.347 120.201 120.500 0.081 0.000 2.070 125 R HA -0.123 4.218 4.340 0.001 0.000 0.227 125 R C 2.017 178.370 176.300 0.088 0.000 1.147 125 R CA 1.790 57.929 56.100 0.064 0.000 0.924 125 R CB -0.633 29.695 30.300 0.047 0.000 0.827 125 R HN 0.653 nan 8.270 nan 0.000 0.431 126 I N -1.070 119.586 120.570 0.144 0.000 2.800 126 I HA -0.237 3.934 4.170 0.001 0.000 0.266 126 I C 1.976 178.218 176.117 0.208 0.000 1.249 126 I CA 1.322 62.726 61.300 0.172 0.000 1.458 126 I CB -0.828 37.304 38.000 0.221 0.000 1.093 126 I HN 0.168 nan 8.210 nan 0.000 0.466 127 Y N 1.734 122.060 120.300 0.044 0.000 2.314 127 Y HA 0.063 4.613 4.550 0.001 0.000 0.294 127 Y C 2.187 177.946 175.900 -0.235 0.000 1.119 127 Y CA 1.296 59.214 58.100 -0.303 0.000 1.179 127 Y CB -0.108 38.029 38.460 -0.539 0.000 1.025 127 Y HN 0.097 nan 8.280 nan 0.000 0.541 128 K N -0.971 119.289 120.400 -0.233 0.000 2.186 128 K HA -0.016 4.305 4.320 0.001 0.000 0.202 128 K C 1.815 178.301 176.600 -0.189 0.000 1.052 128 K CA 1.565 57.685 56.287 -0.278 0.000 0.965 128 K CB 0.010 32.433 32.500 -0.127 0.000 0.746 128 K HN 0.430 nan 8.250 nan 0.000 0.457 129 T N -2.143 112.350 114.554 -0.102 0.000 3.023 129 T HA 0.004 4.355 4.350 0.001 0.000 0.249 129 T C 0.486 175.155 174.700 -0.051 0.000 1.050 129 T CA 0.265 62.326 62.100 -0.064 0.000 1.088 129 T CB 0.289 69.143 68.868 -0.024 0.000 0.946 129 T HN -0.110 nan 8.240 nan 0.000 0.480 130 D N 0.305 120.685 120.400 -0.034 0.000 2.714 130 D HA 0.347 4.988 4.640 0.001 0.000 0.264 130 D C 0.883 177.198 176.300 0.025 0.000 1.231 130 D CA -0.445 53.553 54.000 -0.004 0.000 0.802 130 D CB 0.623 41.441 40.800 0.030 0.000 1.319 130 D HN -0.034 nan 8.370 nan 0.000 0.528 131 R N 0.525 120.991 120.500 -0.056 0.000 2.091 131 R HA -0.143 4.198 4.340 0.001 0.000 0.238 131 R C 2.001 178.359 176.300 0.097 0.000 1.136 131 R CA 1.634 57.715 56.100 -0.032 0.000 0.959 131 R CB 0.029 30.232 30.300 -0.161 0.000 0.856 131 R HN 0.353 nan 8.270 nan 0.000 0.437 132 E N 1.075 121.300 120.200 0.041 0.000 2.086 132 E HA -0.275 4.075 4.350 0.001 0.000 0.200 132 E C 1.620 178.250 176.600 0.051 0.000 1.012 132 E CA 1.468 57.892 56.400 0.041 0.000 0.812 132 E CB -0.338 29.370 29.700 0.014 0.000 0.743 132 E HN 0.346 nan 8.360 nan 0.000 0.453 133 K N -0.318 120.115 120.400 0.054 0.000 2.228 133 K HA -0.086 4.235 4.320 0.001 0.000 0.202 133 K C 2.122 178.734 176.600 0.019 0.000 1.051 133 K CA 0.473 56.776 56.287 0.026 0.000 0.960 133 K CB -0.160 32.355 32.500 0.025 0.000 0.743 133 K HN 0.107 nan 8.250 nan 0.000 0.458 134 Y N 2.192 122.470 120.300 -0.037 0.000 2.181 134 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 134 Y C 1.570 177.390 175.900 -0.134 0.000 1.146 134 Y CA 1.640 59.719 58.100 -0.034 0.000 1.164 134 Y CB -0.112 38.439 38.460 0.152 0.000 0.982 134 Y HN 0.131 nan 8.280 nan 0.000 0.515 135 N N 0.214 118.999 118.700 0.141 0.000 2.188 135 N HA -0.125 4.616 4.740 0.001 0.000 0.184 135 N C 1.795 177.218 175.510 -0.146 0.000 1.018 135 N CA 1.098 54.147 53.050 -0.000 0.000 0.858 135 N CB -0.340 38.188 38.487 0.069 0.000 0.989 135 N HN 0.258 nan 8.380 nan 0.000 0.426 136 R N 1.062 121.492 120.500 -0.118 0.000 2.066 136 R HA 0.101 4.442 4.340 0.001 0.000 0.232 136 R C 2.168 178.348 176.300 -0.199 0.000 1.131 136 R CA 0.628 56.654 56.100 -0.123 0.000 0.955 136 R CB -0.584 29.671 30.300 -0.075 0.000 0.851 136 R HN 0.193 nan 8.270 nan 0.000 0.432 137 I N 0.132 120.494 120.570 -0.347 0.000 2.252 137 I HA -0.115 4.056 4.170 0.001 0.000 0.245 137 I C 2.168 177.910 176.117 -0.625 0.000 1.102 137 I CA 1.425 62.423 61.300 -0.503 0.000 1.385 137 I CB -1.472 35.987 38.000 -0.902 0.000 1.064 137 I HN 0.115 nan 8.210 nan 0.000 0.414 138 A N 1.374 123.706 122.820 -0.813 0.000 1.940 138 A HA -0.259 4.062 4.320 0.001 0.000 0.219 138 A C 2.529 179.907 177.584 -0.342 0.000 1.176 138 A CA 2.119 53.762 52.037 -0.656 0.000 0.631 138 A CB -0.739 17.780 19.000 -0.803 0.000 0.814 138 A HN 0.482 nan 8.150 nan 0.000 0.446 139 R N -0.121 120.218 120.500 -0.268 0.000 2.092 139 R HA -0.113 4.228 4.340 0.001 0.000 0.231 139 R C 1.846 178.139 176.300 -0.012 0.000 1.119 139 R CA 1.666 57.695 56.100 -0.119 0.000 0.970 139 R CB -0.362 29.878 30.300 -0.099 0.000 0.864 139 R HN 0.631 nan 8.270 nan 0.000 0.440 140 E N -0.129 120.073 120.200 0.003 0.000 2.031 140 E HA -0.204 4.147 4.350 0.001 0.000 0.193 140 E C 1.678 178.369 176.600 0.151 0.000 0.994 140 E CA 1.489 57.930 56.400 0.067 0.000 0.800 140 E CB -0.248 29.509 29.700 0.095 0.000 0.752 140 E HN 0.432 nan 8.360 nan 0.000 0.447 141 W N 1.097 122.373 121.300 -0.039 0.000 2.350 141 W HA -0.143 4.518 4.660 0.002 0.000 0.289 141 W C 2.442 179.047 176.519 0.142 0.000 1.215 141 W CA 1.437 58.842 57.345 0.099 0.000 1.236 141 W CB -0.918 28.716 29.460 0.290 0.000 1.130 141 W HN 0.055 nan 8.180 nan 0.000 0.541 142 T N -0.112 114.661 114.554 0.364 0.000 2.915 142 T HA -0.207 4.143 4.350 0.001 0.000 0.269 142 T C 1.597 176.370 174.700 0.122 0.000 1.071 142 T CA 1.572 63.860 62.100 0.313 0.000 1.132 142 T CB -0.197 68.837 68.868 0.277 0.000 0.878 142 T HN 0.325 nan 8.240 nan 0.000 0.479 143 Q N 0.712 120.538 119.800 0.043 0.000 2.212 143 Q HA 0.020 4.361 4.340 0.001 0.000 0.199 143 Q C 2.225 178.153 176.000 -0.120 0.000 0.950 143 Q CA 0.725 56.508 55.803 -0.032 0.000 0.863 143 Q CB -0.047 28.667 28.738 -0.040 0.000 0.944 143 Q HN 0.592 nan 8.270 nan 0.000 0.465 144 K N -1.420 118.820 120.400 -0.267 0.000 2.367 144 K HA 0.036 4.357 4.320 0.001 0.000 0.194 144 K C 0.262 176.470 176.600 -0.653 0.000 1.027 144 K CA 0.620 56.583 56.287 -0.540 0.000 1.075 144 K CB 0.493 32.494 32.500 -0.831 0.000 0.845 144 K HN 0.113 nan 8.250 nan 0.000 0.529 145 Y N -0.573 119.747 120.300 0.033 0.000 2.524 145 Y HA 0.386 4.937 4.550 0.001 0.000 0.276 145 Y C 1.920 177.853 175.900 0.055 0.000 1.155 145 Y CA -0.113 58.020 58.100 0.055 0.000 1.165 145 Y CB 0.571 39.096 38.460 0.108 0.000 1.306 145 Y HN 0.136 nan 8.280 nan 0.000 0.522 146 A N -0.591 122.318 122.820 0.149 0.000 2.229 146 A HA 0.303 4.624 4.320 0.001 0.000 0.211 146 A C 1.013 178.536 177.584 -0.102 0.000 1.193 146 A CA 0.259 52.233 52.037 -0.105 0.000 0.879 146 A CB 0.012 18.731 19.000 -0.468 0.000 0.911 146 A HN 0.015 nan 8.150 nan 0.000 0.492 147 M N 0.000 119.583 119.600 -0.029 0.000 2.572 147 M HA 0.000 4.481 4.480 0.001 0.000 0.227 147 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 147 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411