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 2oh9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTWL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.873 121.778 119.914 -0.015 0.000 2.733 1 V HA 0.575 4.695 4.120 -0.001 0.000 0.306 1 V C -0.972 175.095 176.094 -0.045 0.000 1.084 1 V CA -0.611 61.688 62.300 -0.001 0.000 0.905 1 V CB 2.081 33.913 31.823 0.014 0.000 1.010 1 V HN 0.759 nan 8.190 nan 0.000 0.424 2 L N 3.418 124.592 121.223 -0.081 0.000 2.357 2 L HA 0.611 4.950 4.340 -0.001 0.000 0.273 2 L C 0.863 177.671 176.870 -0.105 0.000 1.080 2 L CA 0.556 55.230 54.840 -0.277 0.000 0.803 2 L CB 1.849 43.364 42.059 -0.906 0.000 1.174 2 L HN 0.902 nan 8.230 nan 0.000 0.443 3 S N 0.263 115.898 115.700 -0.107 0.000 2.645 3 S HA 0.194 4.663 4.470 -0.001 0.000 0.266 3 S C 0.914 175.573 174.600 0.100 0.000 1.258 3 S CA -0.321 57.887 58.200 0.014 0.000 0.990 3 S CB 0.988 64.181 63.200 -0.011 0.000 0.967 3 S HN 0.624 nan 8.310 nan 0.000 0.556 4 E N 1.337 121.632 120.200 0.158 0.000 2.110 4 E HA -0.009 4.341 4.350 -0.001 0.000 0.193 4 E C 1.994 178.687 176.600 0.155 0.000 0.988 4 E CA 1.814 58.343 56.400 0.215 0.000 0.804 4 E CB -1.155 28.627 29.700 0.136 0.000 0.745 4 E HN 0.841 nan 8.360 nan 0.000 0.458 5 G N 0.256 109.100 108.800 0.073 0.000 2.418 5 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 5 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 5 G C 1.451 176.364 174.900 0.022 0.000 1.158 5 G CA 0.873 45.997 45.100 0.040 0.000 0.771 5 G HN 0.369 nan 8.290 nan 0.000 0.545 6 E N -0.487 119.690 120.200 -0.039 0.000 2.072 6 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 6 E C 2.194 178.737 176.600 -0.095 0.000 0.985 6 E CA 0.666 56.989 56.400 -0.129 0.000 0.801 6 E CB -0.200 29.339 29.700 -0.268 0.000 0.750 6 E HN 0.710 nan 8.360 nan 0.000 0.452 7 W N 1.308 122.617 121.300 0.014 0.000 2.363 7 W HA -0.174 4.486 4.660 -0.001 0.000 0.296 7 W C 2.536 179.076 176.519 0.035 0.000 1.212 7 W CA 0.231 57.586 57.345 0.016 0.000 1.260 7 W CB 0.095 29.560 29.460 0.007 0.000 1.131 7 W HN 0.069 nan 8.180 nan 0.000 0.530 8 Q N 0.261 120.215 119.800 0.256 0.000 2.084 8 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 8 Q C 2.207 178.312 176.000 0.175 0.000 0.978 8 Q CA 1.364 57.275 55.803 0.180 0.000 0.844 8 Q CB -0.945 27.858 28.738 0.109 0.000 0.898 8 Q HN 0.455 nan 8.270 nan 0.000 0.426 9 L N -0.321 120.981 121.223 0.132 0.000 2.093 9 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 9 L C 2.424 179.419 176.870 0.208 0.000 1.085 9 L CA 0.643 55.566 54.840 0.138 0.000 0.755 9 L CB -0.473 41.621 42.059 0.059 0.000 0.904 9 L HN 0.021 nan 8.230 nan 0.000 0.435 10 V N 0.157 120.187 119.914 0.194 0.000 2.270 10 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 10 V C 2.316 178.575 176.094 0.276 0.000 1.043 10 V CA 1.607 64.048 62.300 0.233 0.000 1.014 10 V CB -0.339 31.610 31.823 0.210 0.000 0.645 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 L N -0.613 120.771 121.223 0.268 0.000 2.275 11 L HA -0.150 4.190 4.340 -0.001 0.000 0.215 11 L C 2.507 179.515 176.870 0.231 0.000 1.119 11 L CA 1.441 56.426 54.840 0.242 0.000 0.790 11 L CB -0.749 41.419 42.059 0.182 0.000 0.919 11 L HN 0.465 nan 8.230 nan 0.000 0.443 12 H N -0.375 118.777 119.070 0.136 0.000 2.326 12 H HA -0.147 4.408 4.556 -0.001 0.000 0.301 12 H C 2.134 177.496 175.328 0.057 0.000 1.081 12 H CA 1.888 57.987 56.048 0.086 0.000 1.334 12 H CB -0.013 29.795 29.762 0.076 0.000 1.385 12 H HN 0.029 nan 8.280 nan 0.000 0.504 13 V N 0.350 120.297 119.914 0.055 0.000 2.548 13 V HA -0.149 3.971 4.120 -0.001 0.000 0.249 13 V C 2.081 178.062 176.094 -0.189 0.000 1.055 13 V CA 1.579 63.818 62.300 -0.101 0.000 1.065 13 V CB -0.573 31.320 31.823 0.118 0.000 0.681 13 V HN 0.688 nan 8.190 nan 0.000 0.462 14 W N 0.423 121.617 121.300 -0.176 0.000 2.374 14 W HA -0.166 4.494 4.660 -0.001 0.000 0.288 14 W C 2.275 178.648 176.519 -0.243 0.000 1.218 14 W CA 1.525 58.747 57.345 -0.204 0.000 1.245 14 W CB -0.217 29.181 29.460 -0.102 0.000 1.126 14 W HN 0.421 nan 8.180 nan 0.000 0.545 15 A N 0.775 123.529 122.820 -0.110 0.000 1.972 15 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 15 A C 1.961 179.362 177.584 -0.304 0.000 1.169 15 A CA 1.607 53.541 52.037 -0.170 0.000 0.635 15 A CB -0.538 18.390 19.000 -0.120 0.000 0.810 15 A HN 0.075 nan 8.150 nan 0.000 0.446 16 K N -0.290 119.860 120.400 -0.416 0.000 2.062 16 K HA 0.012 4.332 4.320 -0.001 0.000 0.205 16 K C 1.961 178.248 176.600 -0.521 0.000 1.051 16 K CA 1.160 57.191 56.287 -0.427 0.000 0.941 16 K CB -1.114 31.048 32.500 -0.564 0.000 0.719 16 K HN 0.335 nan 8.250 nan 0.000 0.440 17 V N 2.144 121.547 119.914 -0.852 0.000 2.332 17 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 17 V C 1.987 177.544 176.094 -0.895 0.000 1.055 17 V CA 1.733 63.282 62.300 -1.252 0.000 1.038 17 V CB -0.488 30.349 31.823 -1.643 0.000 0.651 17 V HN 0.389 nan 8.190 nan 0.000 0.450 18 E N -0.072 119.703 120.200 -0.709 0.000 2.463 18 E HA -0.112 4.237 4.350 -0.001 0.000 0.201 18 E C 2.116 178.571 176.600 -0.243 0.000 1.045 18 E CA 0.807 56.951 56.400 -0.427 0.000 0.872 18 E CB -0.194 29.328 29.700 -0.296 0.000 0.797 18 E HN 0.640 nan 8.360 nan 0.000 0.538 19 A N 1.175 123.869 122.820 -0.209 0.000 2.119 19 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 19 A C 0.975 178.525 177.584 -0.057 0.000 1.153 19 A CA 0.892 52.867 52.037 -0.102 0.000 0.692 19 A CB 0.339 19.299 19.000 -0.066 0.000 0.799 19 A HN 0.084 nan 8.150 nan 0.000 0.458 20 D N -1.247 119.129 120.400 -0.039 0.000 2.714 20 D HA 0.300 4.939 4.640 -0.001 0.000 0.264 20 D C 0.705 177.037 176.300 0.053 0.000 1.231 20 D CA -0.240 53.779 54.000 0.032 0.000 0.802 20 D CB 0.277 41.126 40.800 0.082 0.000 1.319 20 D HN -0.124 nan 8.370 nan 0.000 0.528 21 V N 1.475 121.343 119.914 -0.076 0.000 2.287 21 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 21 V C 2.586 178.630 176.094 -0.084 0.000 1.053 21 V CA 2.328 64.548 62.300 -0.134 0.000 1.027 21 V CB -0.692 31.041 31.823 -0.150 0.000 0.646 21 V HN 0.560 nan 8.190 nan 0.000 0.447 22 A N 0.430 123.218 122.820 -0.055 0.000 1.877 22 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 22 A C 2.433 179.995 177.584 -0.037 0.000 1.186 22 A CA 2.038 54.050 52.037 -0.041 0.000 0.620 22 A CB -1.297 17.687 19.000 -0.027 0.000 0.822 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 G N -1.342 107.432 108.800 -0.044 0.000 2.421 23 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 23 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 23 G C 1.533 176.354 174.900 -0.132 0.000 1.171 23 G CA 1.092 46.132 45.100 -0.099 0.000 0.775 23 G HN 0.709 nan 8.290 nan 0.000 0.543 24 H N 0.527 119.527 119.070 -0.116 0.000 2.357 24 H HA -0.055 4.500 4.556 -0.001 0.000 0.301 24 H C 2.955 178.238 175.328 -0.075 0.000 1.082 24 H CA 1.142 57.119 56.048 -0.119 0.000 1.342 24 H CB -0.471 29.163 29.762 -0.214 0.000 1.389 24 H HN 0.395 nan 8.280 nan 0.000 0.511 25 G N 0.562 109.366 108.800 0.006 0.000 2.440 25 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 25 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 25 G C 1.658 176.663 174.900 0.175 0.000 1.154 25 G CA 0.921 46.028 45.100 0.011 0.000 0.767 25 G HN 0.398 nan 8.290 nan 0.000 0.552 26 Q N -0.118 119.715 119.800 0.054 0.000 2.049 26 Q HA -0.091 4.248 4.340 -0.001 0.000 0.198 26 Q C 2.093 178.081 176.000 -0.020 0.000 0.971 26 Q CA 1.428 57.236 55.803 0.009 0.000 0.833 26 Q CB -0.089 28.632 28.738 -0.028 0.000 0.896 26 Q HN 0.306 nan 8.270 nan 0.000 0.434 27 D N 0.553 120.936 120.400 -0.028 0.000 2.116 27 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 27 D C 1.842 178.136 176.300 -0.010 0.000 0.998 27 D CA 1.293 55.269 54.000 -0.039 0.000 0.836 27 D CB -0.187 40.568 40.800 -0.075 0.000 0.951 27 D HN 0.357 nan 8.370 nan 0.000 0.449 28 I N 0.253 120.862 120.570 0.066 0.000 2.226 28 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 28 I C 2.405 178.476 176.117 -0.076 0.000 1.100 28 I CA 0.656 62.018 61.300 0.104 0.000 1.374 28 I CB -0.136 38.072 38.000 0.347 0.000 1.057 28 I HN 0.002 nan 8.210 nan 0.000 0.413 29 L N 0.285 121.415 121.223 -0.155 0.000 2.046 29 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 29 L C 2.524 178.924 176.870 -0.784 0.000 1.077 29 L CA 1.462 55.931 54.840 -0.617 0.000 0.747 29 L CB -0.410 41.302 42.059 -0.578 0.000 0.896 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 I N -0.477 119.881 120.570 -0.353 0.000 2.226 30 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 30 I C 2.795 178.822 176.117 -0.150 0.000 1.100 30 I CA 0.927 62.124 61.300 -0.173 0.000 1.374 30 I CB -0.256 37.698 38.000 -0.076 0.000 1.057 30 I HN 0.237 nan 8.210 nan 0.000 0.413 31 R N 1.478 121.890 120.500 -0.147 0.000 2.091 31 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 31 R C 2.135 178.349 176.300 -0.144 0.000 1.136 31 R CA 1.678 57.701 56.100 -0.128 0.000 0.959 31 R CB -0.924 29.329 30.300 -0.078 0.000 0.856 31 R HN 0.277 nan 8.270 nan 0.000 0.437 32 L N -0.254 120.848 121.223 -0.203 0.000 1.989 32 L HA -0.077 4.262 4.340 -0.001 0.000 0.211 32 L C 1.862 178.712 176.870 -0.034 0.000 1.071 32 L CA 1.841 56.591 54.840 -0.149 0.000 0.749 32 L CB -0.763 41.112 42.059 -0.308 0.000 0.890 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 F N 0.309 120.212 119.950 -0.078 0.000 2.216 33 F HA -0.141 4.384 4.527 -0.002 0.000 0.300 33 F C 2.401 178.139 175.800 -0.102 0.000 1.085 33 F CA 1.155 59.102 58.000 -0.088 0.000 1.326 33 F CB -1.036 37.893 39.000 -0.119 0.000 1.027 33 F HN 0.163 nan 8.300 nan 0.000 0.497 34 K N -0.514 119.918 120.400 0.052 0.000 2.116 34 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 34 K C 2.191 178.711 176.600 -0.134 0.000 1.052 34 K CA 1.301 57.564 56.287 -0.040 0.000 0.952 34 K CB -0.258 32.203 32.500 -0.065 0.000 0.729 34 K HN 0.081 nan 8.250 nan 0.000 0.446 35 S N 0.070 115.646 115.700 -0.207 0.000 2.395 35 S HA -0.046 4.423 4.470 -0.001 0.000 0.225 35 S C 0.110 174.260 174.600 -0.749 0.000 1.027 35 S CA 0.896 58.824 58.200 -0.454 0.000 0.965 35 S CB -0.013 62.901 63.200 -0.475 0.000 0.812 35 S HN 0.355 nan 8.310 nan 0.000 0.482 36 H N -0.531 118.415 119.070 -0.206 0.000 2.488 36 H HA 0.310 4.865 4.556 -0.001 0.000 0.237 36 H C -2.338 172.934 175.328 -0.095 0.000 1.395 36 H CA -1.526 54.369 56.048 -0.255 0.000 1.491 36 H CB 0.906 30.350 29.762 -0.530 0.000 1.567 36 H HN 0.049 nan 8.280 nan 0.000 0.508 37 P HA -0.275 nan 4.420 nan 0.000 0.218 37 P C 1.657 178.979 177.300 0.037 0.000 1.146 37 P CA 1.333 64.447 63.100 0.023 0.000 0.820 37 P CB 0.440 32.133 31.700 -0.011 0.000 0.778 38 E N -0.357 119.873 120.200 0.050 0.000 2.204 38 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 38 E C 1.498 178.125 176.600 0.045 0.000 0.990 38 E CA 2.041 58.486 56.400 0.076 0.000 0.821 38 E CB -1.690 28.099 29.700 0.148 0.000 0.750 38 E HN 0.334 nan 8.360 nan 0.000 0.477 39 T N -0.081 114.449 114.554 -0.040 0.000 2.867 39 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 39 T C 1.984 176.863 174.700 0.299 0.000 1.057 39 T CA 1.007 63.102 62.100 -0.009 0.000 1.136 39 T CB -0.418 68.483 68.868 0.054 0.000 0.874 39 T HN 0.131 nan 8.240 nan 0.000 0.466 40 L N 1.673 122.982 121.223 0.143 0.000 2.131 40 L HA 0.037 4.377 4.340 -0.001 0.000 0.210 40 L C 2.318 179.226 176.870 0.064 0.000 1.092 40 L CA 1.629 56.366 54.840 -0.171 0.000 0.759 40 L CB -0.818 40.931 42.059 -0.516 0.000 0.903 40 L HN 0.317 nan 8.230 nan 0.000 0.435 41 E N -0.808 119.445 120.200 0.089 0.000 2.333 41 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 41 E C 1.551 178.221 176.600 0.116 0.000 1.007 41 E CA 0.422 56.878 56.400 0.094 0.000 0.845 41 E CB 0.025 29.781 29.700 0.093 0.000 0.766 41 E HN 0.389 nan 8.360 nan 0.000 0.507 42 K N 0.029 120.524 120.400 0.158 0.000 2.418 42 K HA 0.023 4.343 4.320 -0.001 0.000 0.195 42 K C 0.015 176.525 176.600 -0.150 0.000 1.035 42 K CA 0.377 56.675 56.287 0.018 0.000 1.003 42 K CB 0.151 32.658 32.500 0.012 0.000 0.793 42 K HN 0.073 nan 8.250 nan 0.000 0.494 43 F N 1.848 121.806 119.950 0.014 0.000 2.329 43 F HA 0.146 4.673 4.527 -0.001 0.000 0.362 43 F C 0.995 176.732 175.800 -0.104 0.000 1.113 43 F CA -0.591 57.385 58.000 -0.041 0.000 1.212 43 F CB 0.769 39.840 39.000 0.117 0.000 1.509 43 F HN -0.124 nan 8.300 nan 0.000 0.546 44 D N 1.034 121.433 120.400 -0.002 0.000 2.311 44 D HA -0.182 4.458 4.640 -0.001 0.000 0.212 44 D C 2.254 178.507 176.300 -0.078 0.000 0.972 44 D CA 0.956 54.941 54.000 -0.026 0.000 0.887 44 D CB 0.035 40.806 40.800 -0.049 0.000 0.915 44 D HN 0.489 nan 8.370 nan 0.000 0.497 45 R N -0.423 119.944 120.500 -0.222 0.000 2.193 45 R HA -0.020 4.319 4.340 -0.001 0.000 0.213 45 R C 1.099 177.108 176.300 -0.485 0.000 1.055 45 R CA 0.679 56.493 56.100 -0.476 0.000 0.995 45 R CB 0.107 29.910 30.300 -0.828 0.000 0.893 45 R HN 0.145 nan 8.270 nan 0.000 0.459 46 F N -0.957 119.069 119.950 0.127 0.000 2.746 46 F HA 0.324 4.850 4.527 -0.002 0.000 0.320 46 F C 1.429 177.155 175.800 -0.124 0.000 1.097 46 F CA -0.665 57.324 58.000 -0.019 0.000 1.195 46 F CB 0.544 39.421 39.000 -0.205 0.000 1.056 46 F HN -0.216 nan 8.300 nan 0.000 0.562 47 K N 0.867 121.346 120.400 0.131 0.000 2.173 47 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 47 K C 1.965 178.586 176.600 0.035 0.000 1.046 47 K CA 1.843 58.158 56.287 0.048 0.000 0.929 47 K CB -0.462 32.080 32.500 0.069 0.000 0.720 47 K HN 0.514 nan 8.250 nan 0.000 0.453 48 H N 0.460 119.525 119.070 -0.008 0.000 2.462 48 H HA 0.024 4.579 4.556 -0.001 0.000 0.292 48 H C 0.646 175.968 175.328 -0.009 0.000 1.049 48 H CA 0.102 56.146 56.048 -0.007 0.000 1.334 48 H CB -0.842 28.922 29.762 0.002 0.000 1.404 48 H HN 0.034 nan 8.280 nan 0.000 0.544 49 L N 2.150 123.006 121.223 -0.612 0.000 2.628 49 L HA -0.060 4.279 4.340 -0.001 0.000 0.274 49 L C 1.276 178.032 176.870 -0.190 0.000 1.209 49 L CA 0.388 54.990 54.840 -0.396 0.000 0.930 49 L CB 0.566 42.409 42.059 -0.359 0.000 1.183 49 L HN 0.228 nan 8.230 nan 0.000 0.492 50 K N 1.032 121.363 120.400 -0.115 0.000 2.276 50 K HA 0.076 4.395 4.320 -0.001 0.000 0.198 50 K C 0.675 177.241 176.600 -0.058 0.000 1.052 50 K CA 0.651 56.897 56.287 -0.068 0.000 0.984 50 K CB 0.436 32.915 32.500 -0.035 0.000 0.836 50 K HN 0.810 nan 8.250 nan 0.000 0.490 51 T N -2.512 112.009 114.554 -0.056 0.000 2.907 51 T HA 0.199 4.549 4.350 -0.001 0.000 0.290 51 T C 0.779 175.454 174.700 -0.041 0.000 1.066 51 T CA -0.904 61.171 62.100 -0.042 0.000 1.012 51 T CB 2.298 71.147 68.868 -0.030 0.000 1.184 51 T HN 0.072 nan 8.240 nan 0.000 0.522 52 E N 0.314 120.495 120.200 -0.030 0.000 2.153 52 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 52 E C 2.189 178.772 176.600 -0.029 0.000 0.988 52 E CA 1.215 57.600 56.400 -0.026 0.000 0.811 52 E CB -0.497 29.189 29.700 -0.024 0.000 0.746 52 E HN 0.752 nan 8.360 nan 0.000 0.466 53 A N 1.193 123.997 122.820 -0.027 0.000 1.902 53 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 53 A C 1.939 179.507 177.584 -0.025 0.000 1.181 53 A CA 1.686 53.709 52.037 -0.024 0.000 0.623 53 A CB -0.498 18.491 19.000 -0.019 0.000 0.818 53 A HN 0.341 nan 8.150 nan 0.000 0.443 54 E N -0.793 119.388 120.200 -0.032 0.000 2.150 54 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 54 E C 2.078 178.649 176.600 -0.048 0.000 0.985 54 E CA 1.285 57.663 56.400 -0.036 0.000 0.814 54 E CB -0.242 29.427 29.700 -0.052 0.000 0.752 54 E HN 0.680 nan 8.360 nan 0.000 0.466 55 M N 0.480 120.045 119.600 -0.058 0.000 2.099 55 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 55 M C 2.124 178.391 176.300 -0.055 0.000 1.067 55 M CA 1.423 56.683 55.300 -0.066 0.000 1.124 55 M CB -0.128 32.451 32.600 -0.035 0.000 1.353 55 M HN -0.089 nan 8.290 nan 0.000 0.410 56 K N 0.295 120.671 120.400 -0.040 0.000 2.147 56 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 56 K C 1.874 178.459 176.600 -0.026 0.000 1.049 56 K CA 1.375 57.640 56.287 -0.036 0.000 0.936 56 K CB -0.181 32.300 32.500 -0.032 0.000 0.722 56 K HN 0.299 nan 8.250 nan 0.000 0.446 57 A N 0.801 123.610 122.820 -0.018 0.000 2.169 57 A HA 0.008 4.327 4.320 -0.001 0.000 0.212 57 A C 1.062 178.653 177.584 0.011 0.000 1.153 57 A CA 0.068 52.103 52.037 -0.003 0.000 0.756 57 A CB 0.114 19.115 19.000 0.002 0.000 0.813 57 A HN 0.143 nan 8.150 nan 0.000 0.471 58 S N 0.168 115.871 115.700 0.005 0.000 2.465 58 S HA 0.134 4.604 4.470 -0.001 0.000 0.280 58 S C 0.997 175.623 174.600 0.044 0.000 1.232 58 S CA -0.017 58.205 58.200 0.036 0.000 1.066 58 S CB 0.624 63.836 63.200 0.019 0.000 0.929 58 S HN 0.464 nan 8.310 nan 0.000 0.494 59 E N 3.740 123.983 120.200 0.072 0.000 2.152 59 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 59 E C 1.205 177.875 176.600 0.116 0.000 0.983 59 E CA 1.506 57.951 56.400 0.075 0.000 0.818 59 E CB 0.000 29.743 29.700 0.071 0.000 0.758 59 E HN 0.753 nan 8.360 nan 0.000 0.467 60 D N -0.312 120.196 120.400 0.179 0.000 2.144 60 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 60 D C 1.860 178.358 176.300 0.330 0.000 0.978 60 D CA 0.618 54.794 54.000 0.294 0.000 0.833 60 D CB -0.006 41.031 40.800 0.395 0.000 0.961 60 D HN 0.206 nan 8.370 nan 0.000 0.470 61 L N 1.536 122.814 121.223 0.092 0.000 2.093 61 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 61 L C 2.136 178.979 176.870 -0.045 0.000 1.085 61 L CA 1.674 56.325 54.840 -0.315 0.000 0.755 61 L CB -0.386 41.371 42.059 -0.503 0.000 0.904 61 L HN -0.178 nan 8.230 nan 0.000 0.435 62 K N -0.517 119.892 120.400 0.015 0.000 2.057 62 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 62 K C 2.102 178.751 176.600 0.082 0.000 1.049 62 K CA 1.465 57.773 56.287 0.034 0.000 0.931 62 K CB -0.019 32.495 32.500 0.023 0.000 0.714 62 K HN 0.303 nan 8.250 nan 0.000 0.440 63 K N -0.735 119.743 120.400 0.129 0.000 2.097 63 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 63 K C 2.162 178.890 176.600 0.214 0.000 1.049 63 K CA 1.623 58.002 56.287 0.152 0.000 0.933 63 K CB -0.265 32.337 32.500 0.170 0.000 0.717 63 K HN 0.290 nan 8.250 nan 0.000 0.442 64 H N 0.211 119.415 119.070 0.223 0.000 2.462 64 H HA 0.003 4.558 4.556 -0.001 0.000 0.292 64 H C 1.917 177.459 175.328 0.356 0.000 1.049 64 H CA 1.472 57.711 56.048 0.319 0.000 1.334 64 H CB -0.292 29.742 29.762 0.455 0.000 1.404 64 H HN 0.239 nan 8.280 nan 0.000 0.544 65 G N -0.177 108.749 108.800 0.209 0.000 2.440 65 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 65 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 65 G C 1.790 176.620 174.900 -0.117 0.000 1.154 65 G CA 1.131 46.339 45.100 0.181 0.000 0.767 65 G HN 0.374 nan 8.290 nan 0.000 0.552 66 V N 0.863 120.738 119.914 -0.065 0.000 2.358 66 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 66 V C 3.148 179.160 176.094 -0.137 0.000 1.047 66 V CA 2.318 64.550 62.300 -0.113 0.000 1.035 66 V CB -0.853 30.948 31.823 -0.035 0.000 0.658 66 V HN 0.386 nan 8.190 nan 0.000 0.452 67 T N 0.667 115.182 114.554 -0.065 0.000 2.674 67 T HA -0.219 4.131 4.350 -0.001 0.000 0.265 67 T C 1.597 176.271 174.700 -0.044 0.000 1.039 67 T CA 2.096 64.184 62.100 -0.020 0.000 1.150 67 T CB -0.416 68.500 68.868 0.080 0.000 0.864 67 T HN 0.844 nan 8.240 nan 0.000 0.427 68 W N 1.683 122.858 121.300 -0.209 0.000 2.388 68 W HA 0.032 4.691 4.660 -0.001 0.000 0.294 68 W C 1.709 178.222 176.519 -0.011 0.000 1.212 68 W CA 0.223 57.511 57.345 -0.095 0.000 1.271 68 W CB -1.267 28.126 29.460 -0.111 0.000 1.126 68 W HN 0.163 nan 8.180 nan 0.000 0.535 69 L N 2.369 122.829 121.223 -1.270 0.000 2.093 69 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 69 L C 2.557 179.218 176.870 -0.348 0.000 1.085 69 L CA 2.641 56.807 54.840 -1.125 0.000 0.755 69 L CB -1.090 40.355 42.059 -1.022 0.000 0.904 69 L HN -0.103 nan 8.230 nan 0.000 0.435 70 T N -0.527 113.889 114.554 -0.231 0.000 2.821 70 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 70 T C 1.889 176.568 174.700 -0.035 0.000 1.046 70 T CA 1.137 63.195 62.100 -0.070 0.000 1.139 70 T CB -0.350 68.487 68.868 -0.053 0.000 0.871 70 T HN 0.498 nan 8.240 nan 0.000 0.454 71 A N 1.242 124.040 122.820 -0.035 0.000 1.930 71 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 71 A C 2.203 179.757 177.584 -0.050 0.000 1.175 71 A CA 1.146 53.185 52.037 0.004 0.000 0.627 71 A CB -0.698 18.348 19.000 0.078 0.000 0.815 71 A HN 0.418 nan 8.150 nan 0.000 0.443 72 L N 0.105 121.270 121.223 -0.096 0.000 2.093 72 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 72 L C 2.332 179.000 176.870 -0.337 0.000 1.085 72 L CA 2.220 56.923 54.840 -0.228 0.000 0.755 72 L CB -1.055 40.881 42.059 -0.204 0.000 0.904 72 L HN 0.277 nan 8.230 nan 0.000 0.435 73 G N -0.932 107.751 108.800 -0.196 0.000 2.418 73 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 73 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 73 G C 1.608 176.383 174.900 -0.208 0.000 1.158 73 G CA 0.784 45.734 45.100 -0.249 0.000 0.771 73 G HN 0.628 nan 8.290 nan 0.000 0.545 74 A N 0.626 123.386 122.820 -0.098 0.000 1.933 74 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 74 A C 2.397 179.929 177.584 -0.087 0.000 1.175 74 A CA 1.271 53.267 52.037 -0.067 0.000 0.628 74 A CB -0.320 18.666 19.000 -0.023 0.000 0.814 74 A HN 0.390 nan 8.150 nan 0.000 0.444 75 I N -0.430 120.075 120.570 -0.108 0.000 2.202 75 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 75 I C 2.335 178.402 176.117 -0.084 0.000 1.091 75 I CA 1.030 62.295 61.300 -0.058 0.000 1.368 75 I CB -0.293 37.653 38.000 -0.091 0.000 1.058 75 I HN 0.285 nan 8.210 nan 0.000 0.410 76 L N 0.456 121.543 121.223 -0.228 0.000 2.083 76 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 76 L C 2.334 179.042 176.870 -0.270 0.000 1.083 76 L CA 1.474 56.181 54.840 -0.222 0.000 0.752 76 L CB -0.574 41.191 42.059 -0.489 0.000 0.899 76 L HN 0.197 nan 8.230 nan 0.000 0.433 77 K N -0.267 119.982 120.400 -0.252 0.000 2.442 77 K HA -0.096 4.223 4.320 -0.001 0.000 0.198 77 K C 1.728 178.185 176.600 -0.239 0.000 1.042 77 K CA 0.520 56.681 56.287 -0.209 0.000 0.958 77 K CB 0.095 32.522 32.500 -0.123 0.000 0.766 77 K HN 0.117 nan 8.250 nan 0.000 0.474 78 K N 0.873 121.138 120.400 -0.225 0.000 2.432 78 K HA 0.004 4.324 4.320 -0.001 0.000 0.196 78 K C 0.071 176.448 176.600 -0.371 0.000 1.038 78 K CA 0.393 56.567 56.287 -0.189 0.000 0.986 78 K CB 0.114 32.582 32.500 -0.054 0.000 0.782 78 K HN 0.075 nan 8.250 nan 0.000 0.485 79 K N -0.189 119.728 120.400 -0.805 0.000 3.077 79 K HA -0.257 4.063 4.320 -0.001 0.000 0.264 79 K C 0.681 176.685 176.600 -0.993 0.000 1.008 79 K CA 0.304 55.536 56.287 -1.757 0.000 0.740 79 K CB -1.837 29.797 32.500 -1.443 0.000 1.273 79 K HN 0.495 nan 8.250 nan 0.000 0.477 80 G N -0.299 108.184 108.800 -0.529 0.000 2.254 80 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.225 80 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.225 80 G C -0.106 174.301 174.900 -0.821 0.000 1.003 80 G CA 0.105 44.914 45.100 -0.484 0.000 0.622 80 G HN 0.513 nan 8.290 nan 0.000 0.507 81 H N 1.699 120.543 119.070 -0.377 0.000 2.640 81 H HA 0.261 4.816 4.556 -0.001 0.000 0.220 81 H C 1.144 176.382 175.328 -0.150 0.000 1.852 81 H CA 0.718 56.619 56.048 -0.244 0.000 1.275 81 H CB -0.772 28.893 29.762 -0.162 0.000 1.675 81 H HN 0.845 nan 8.280 nan 0.000 0.523 82 H N -1.015 118.078 119.070 0.039 0.000 2.528 82 H HA 0.165 4.720 4.556 -0.002 0.000 0.282 82 H C 1.226 176.584 175.328 0.050 0.000 1.097 82 H CA -0.198 55.874 56.048 0.041 0.000 1.121 82 H CB 0.648 30.438 29.762 0.047 0.000 1.590 82 H HN 0.363 nan 8.280 nan 0.000 0.553 83 E N 2.009 122.355 120.200 0.243 0.000 2.070 83 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 83 E C 2.215 178.889 176.600 0.123 0.000 1.004 83 E CA 1.564 58.072 56.400 0.179 0.000 0.805 83 E CB 0.022 29.787 29.700 0.108 0.000 0.744 83 E HN 0.565 nan 8.360 nan 0.000 0.451 84 A N 0.800 123.680 122.820 0.101 0.000 1.902 84 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 84 A C 1.932 179.563 177.584 0.078 0.000 1.181 84 A CA 1.835 53.917 52.037 0.075 0.000 0.623 84 A CB -0.518 18.517 19.000 0.058 0.000 0.818 84 A HN 0.242 nan 8.150 nan 0.000 0.443 85 E N -0.387 119.869 120.200 0.092 0.000 2.150 85 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 85 E C 1.725 178.372 176.600 0.080 0.000 0.985 85 E CA 0.707 57.156 56.400 0.082 0.000 0.814 85 E CB -0.297 29.453 29.700 0.084 0.000 0.752 85 E HN 0.462 nan 8.360 nan 0.000 0.466 86 L N 0.763 122.031 121.223 0.075 0.000 2.156 86 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 86 L C 1.804 178.707 176.870 0.054 0.000 1.095 86 L CA 1.474 56.339 54.840 0.042 0.000 0.770 86 L CB -0.281 41.770 42.059 -0.013 0.000 0.914 86 L HN 0.001 nan 8.230 nan 0.000 0.439 87 K N -0.070 120.368 120.400 0.064 0.000 2.001 87 K HA -0.171 4.148 4.320 -0.001 0.000 0.214 87 K C -0.373 176.273 176.600 0.076 0.000 1.050 87 K CA 1.973 58.299 56.287 0.065 0.000 0.934 87 K CB -1.411 31.124 32.500 0.058 0.000 0.718 87 K HN 0.324 nan 8.250 nan 0.000 0.443 88 P HA -0.156 nan 4.420 nan 0.000 0.219 88 P C 1.488 178.866 177.300 0.130 0.000 1.150 88 P CA 1.037 64.192 63.100 0.091 0.000 0.814 88 P CB 0.087 31.839 31.700 0.087 0.000 0.787 89 L N 0.274 121.577 121.223 0.132 0.000 2.056 89 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 89 L C 2.527 179.509 176.870 0.187 0.000 1.078 89 L CA 1.962 56.894 54.840 0.153 0.000 0.749 89 L CB -1.441 40.672 42.059 0.090 0.000 0.901 89 L HN -0.097 nan 8.230 nan 0.000 0.433 90 A N -1.120 121.792 122.820 0.153 0.000 1.898 90 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 90 A C 2.308 180.029 177.584 0.228 0.000 1.181 90 A CA 1.645 53.829 52.037 0.246 0.000 0.620 90 A CB -0.662 18.443 19.000 0.175 0.000 0.819 90 A HN 0.639 nan 8.150 nan 0.000 0.442 91 Q N 0.429 120.306 119.800 0.128 0.000 2.050 91 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 91 Q C 2.296 178.289 176.000 -0.012 0.000 0.980 91 Q CA 2.504 58.332 55.803 0.043 0.000 0.840 91 Q CB -0.224 28.531 28.738 0.028 0.000 0.898 91 Q HN 0.768 nan 8.270 nan 0.000 0.424 92 S N -0.723 115.008 115.700 0.052 0.000 2.368 92 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 92 S C 1.550 176.031 174.600 -0.199 0.000 1.029 92 S CA 1.357 59.502 58.200 -0.091 0.000 0.988 92 S CB -0.579 62.656 63.200 0.057 0.000 0.838 92 S HN 0.530 nan 8.310 nan 0.000 0.462 93 H N 1.454 120.540 119.070 0.027 0.000 2.502 93 H HA 0.460 5.015 4.556 -0.002 0.000 0.283 93 H C 2.275 177.485 175.328 -0.197 0.000 1.015 93 H CA 0.879 56.992 56.048 0.108 0.000 1.298 93 H CB -0.361 29.584 29.762 0.305 0.000 1.411 93 H HN 0.597 nan 8.280 nan 0.000 0.556 94 A N -0.561 122.078 122.820 -0.302 0.000 1.887 94 A HA -0.026 4.293 4.320 -0.001 0.000 0.212 94 A C 2.188 179.242 177.584 -0.884 0.000 1.198 94 A CA 1.432 52.868 52.037 -1.002 0.000 0.628 94 A CB -0.326 18.148 19.000 -0.876 0.000 0.847 94 A HN 0.362 nan 8.150 nan 0.000 0.449 95 T N -0.725 113.541 114.554 -0.479 0.000 2.976 95 T HA 0.023 4.372 4.350 -0.001 0.000 0.257 95 T C 1.971 176.467 174.700 -0.339 0.000 1.051 95 T CA 1.513 63.396 62.100 -0.361 0.000 1.141 95 T CB 0.042 68.776 68.868 -0.223 0.000 0.881 95 T HN 0.353 nan 8.240 nan 0.000 0.461 96 K N 0.725 120.880 120.400 -0.408 0.000 2.108 96 K HA 0.051 4.370 4.320 -0.001 0.000 0.204 96 K C 2.062 178.412 176.600 -0.417 0.000 1.036 96 K CA 1.008 57.028 56.287 -0.444 0.000 0.965 96 K CB -0.279 31.855 32.500 -0.611 0.000 0.804 96 K HN 0.289 nan 8.250 nan 0.000 0.454 97 H N 0.626 119.533 119.070 -0.271 0.000 2.512 97 H HA 0.182 4.737 4.556 -0.002 0.000 0.279 97 H C -0.073 175.096 175.328 -0.264 0.000 0.999 97 H CA 0.676 56.548 56.048 -0.293 0.000 1.283 97 H CB 0.112 29.620 29.762 -0.423 0.000 1.421 97 H HN 0.018 nan 8.280 nan 0.000 0.554 98 K N 0.627 120.863 120.400 -0.274 0.000 3.619 98 K HA -0.110 4.209 4.320 -0.001 0.000 0.275 98 K C -1.075 175.450 176.600 -0.125 0.000 0.993 98 K CA 0.154 56.225 56.287 -0.360 0.000 0.787 98 K CB -1.448 30.927 32.500 -0.208 0.000 1.431 98 K HN 0.212 nan 8.250 nan 0.000 0.451 99 I N 1.401 121.946 120.570 -0.042 0.000 2.297 99 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 99 I C -1.847 174.432 176.117 0.270 0.000 1.033 99 I CA -2.771 58.618 61.300 0.147 0.000 1.253 99 I CB 0.683 38.866 38.000 0.304 0.000 1.396 99 I HN 0.011 nan 8.210 nan 0.000 0.476 100 P HA 0.197 nan 4.420 nan 0.000 0.272 100 P C 1.333 178.647 177.300 0.023 0.000 1.223 100 P CA -0.399 62.680 63.100 -0.035 0.000 0.784 100 P CB 1.122 32.576 31.700 -0.411 0.000 0.923 101 I N 1.322 121.920 120.570 0.047 0.000 2.264 101 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 101 I C 2.020 178.067 176.117 -0.118 0.000 1.111 101 I CA 1.833 63.108 61.300 -0.041 0.000 1.382 101 I CB -1.093 36.855 38.000 -0.087 0.000 1.060 101 I HN 0.468 nan 8.210 nan 0.000 0.418 102 K N 1.019 121.298 120.400 -0.201 0.000 2.074 102 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 102 K C 2.148 178.428 176.600 -0.534 0.000 1.048 102 K CA 1.707 57.771 56.287 -0.372 0.000 0.926 102 K CB -0.596 31.686 32.500 -0.363 0.000 0.713 102 K HN 0.414 nan 8.250 nan 0.000 0.444 103 Y N -0.201 119.840 120.300 -0.433 0.000 2.439 103 Y HA -0.089 4.460 4.550 -0.001 0.000 0.292 103 Y C 1.780 177.631 175.900 -0.082 0.000 1.130 103 Y CA 0.187 58.132 58.100 -0.259 0.000 1.254 103 Y CB 0.100 38.577 38.460 0.029 0.000 1.000 103 Y HN -0.020 nan 8.280 nan 0.000 0.554 104 L N -0.186 121.096 121.223 0.097 0.000 2.217 104 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 104 L C 1.945 178.873 176.870 0.096 0.000 1.107 104 L CA 1.062 55.977 54.840 0.125 0.000 0.783 104 L CB -0.327 41.783 42.059 0.085 0.000 0.919 104 L HN 0.278 nan 8.230 nan 0.000 0.442 105 E N 0.066 120.260 120.200 -0.010 0.000 2.072 105 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 105 E C 2.197 178.889 176.600 0.153 0.000 0.982 105 E CA 1.040 57.458 56.400 0.030 0.000 0.803 105 E CB -0.113 29.553 29.700 -0.057 0.000 0.755 105 E HN 0.466 nan 8.360 nan 0.000 0.453 106 F N 0.833 120.766 119.950 -0.029 0.000 2.134 106 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 106 F C 2.509 178.292 175.800 -0.030 0.000 1.097 106 F CA 0.253 58.157 58.000 -0.161 0.000 1.264 106 F CB -0.051 38.700 39.000 -0.415 0.000 1.001 106 F HN 0.025 nan 8.300 nan 0.000 0.479 107 I N -0.657 120.031 120.570 0.196 0.000 2.546 107 I HA -0.234 3.935 4.170 -0.001 0.000 0.255 107 I C 2.208 178.414 176.117 0.148 0.000 1.163 107 I CA 0.825 62.185 61.300 0.101 0.000 1.457 107 I CB -0.083 37.910 38.000 -0.012 0.000 1.092 107 I HN -0.003 nan 8.210 nan 0.000 0.434 108 S N 0.323 116.129 115.700 0.177 0.000 2.368 108 S HA -0.245 4.225 4.470 -0.001 0.000 0.224 108 S C 1.842 176.561 174.600 0.198 0.000 1.029 108 S CA 1.569 59.883 58.200 0.190 0.000 0.988 108 S CB -0.249 63.058 63.200 0.178 0.000 0.838 108 S HN 0.554 nan 8.310 nan 0.000 0.462 109 E N 1.292 121.611 120.200 0.198 0.000 2.110 109 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 109 E C 2.072 178.792 176.600 0.201 0.000 0.988 109 E CA 0.989 57.509 56.400 0.200 0.000 0.804 109 E CB -0.227 29.601 29.700 0.212 0.000 0.745 109 E HN 0.474 nan 8.360 nan 0.000 0.458 110 A N 1.031 123.956 122.820 0.174 0.000 1.930 110 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 110 A C 2.140 179.845 177.584 0.202 0.000 1.175 110 A CA 1.072 53.198 52.037 0.148 0.000 0.627 110 A CB -0.507 18.536 19.000 0.071 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.443 111 I N -0.341 120.362 120.570 0.221 0.000 2.179 111 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 111 I C 2.307 178.538 176.117 0.190 0.000 1.088 111 I CA 1.397 62.842 61.300 0.241 0.000 1.357 111 I CB -0.325 37.847 38.000 0.287 0.000 1.051 111 I HN 0.295 nan 8.210 nan 0.000 0.409 112 I N 0.039 120.748 120.570 0.232 0.000 2.208 112 I HA -0.360 3.810 4.170 -0.001 0.000 0.245 112 I C 2.661 178.925 176.117 0.246 0.000 1.097 112 I CA 1.675 63.146 61.300 0.284 0.000 1.363 112 I CB -0.567 37.631 38.000 0.330 0.000 1.051 112 I HN 0.320 nan 8.210 nan 0.000 0.413 113 H N 0.510 119.666 119.070 0.143 0.000 2.321 113 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 113 H C 2.144 177.537 175.328 0.107 0.000 1.087 113 H CA 2.078 58.199 56.048 0.121 0.000 1.319 113 H CB -0.033 29.776 29.762 0.078 0.000 1.379 113 H HN 0.040 nan 8.280 nan 0.000 0.501 114 V N 0.649 120.648 119.914 0.141 0.000 2.358 114 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 114 V C 2.619 178.682 176.094 -0.052 0.000 1.047 114 V CA 1.672 64.001 62.300 0.047 0.000 1.035 114 V CB -0.517 31.370 31.823 0.107 0.000 0.658 114 V HN 0.430 nan 8.190 nan 0.000 0.452 115 L N -0.516 120.637 121.223 -0.117 0.000 2.093 115 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 115 L C 2.620 179.295 176.870 -0.324 0.000 1.085 115 L CA 1.842 56.494 54.840 -0.315 0.000 0.755 115 L CB -0.907 40.607 42.059 -0.908 0.000 0.904 115 L HN 0.489 nan 8.230 nan 0.000 0.435 116 H N -0.084 118.834 119.070 -0.253 0.000 2.389 116 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 116 H C 2.204 177.500 175.328 -0.052 0.000 1.081 116 H CA 1.733 57.824 56.048 0.072 0.000 1.345 116 H CB 0.470 30.332 29.762 0.166 0.000 1.393 116 H HN 0.246 nan 8.280 nan 0.000 0.520 117 S N 0.267 115.876 115.700 -0.151 0.000 2.371 117 S HA -0.009 4.460 4.470 -0.001 0.000 0.224 117 S C 2.151 176.607 174.600 -0.240 0.000 1.029 117 S CA 0.731 58.804 58.200 -0.211 0.000 0.978 117 S CB 0.068 63.144 63.200 -0.206 0.000 0.833 117 S HN 0.470 nan 8.310 nan 0.000 0.466 118 R N 0.065 120.390 120.500 -0.291 0.000 2.210 118 R HA 0.150 4.489 4.340 -0.001 0.000 0.203 118 R C 0.185 176.062 176.300 -0.704 0.000 1.010 118 R CA 0.668 56.472 56.100 -0.494 0.000 1.008 118 R CB 0.138 30.071 30.300 -0.610 0.000 0.923 118 R HN 0.414 nan 8.270 nan 0.000 0.469 119 H N -0.074 118.939 119.070 -0.095 0.000 2.674 119 H HA 0.168 4.723 4.556 -0.001 0.000 0.235 119 H C -1.903 173.431 175.328 0.010 0.000 1.330 119 H CA -1.606 54.415 56.048 -0.046 0.000 1.052 119 H CB 0.912 30.641 29.762 -0.055 0.000 1.954 119 H HN 0.068 nan 8.280 nan 0.000 0.566 120 P HA -0.158 nan 4.420 nan 0.000 0.216 120 P C 1.765 179.112 177.300 0.079 0.000 1.150 120 P CA 1.464 64.558 63.100 -0.010 0.000 0.843 120 P CB -0.023 31.600 31.700 -0.128 0.000 0.787 121 G N -0.345 108.503 108.800 0.080 0.000 2.443 121 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.219 121 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.219 121 G C 1.383 176.369 174.900 0.143 0.000 1.131 121 G CA 0.395 45.550 45.100 0.092 0.000 0.775 121 G HN 0.281 nan 8.290 nan 0.000 0.547 122 N N -0.762 118.061 118.700 0.205 0.000 2.234 122 N HA 0.169 4.909 4.740 -0.001 0.000 0.227 122 N C -0.907 174.818 175.510 0.359 0.000 1.151 122 N CA -0.255 52.953 53.050 0.264 0.000 0.865 122 N CB 0.758 39.388 38.487 0.237 0.000 1.066 122 N HN 0.203 nan 8.380 nan 0.000 0.515 123 F N 0.859 120.872 119.950 0.105 0.000 2.566 123 F HA 0.434 4.960 4.527 -0.001 0.000 0.347 123 F C 0.820 176.683 175.800 0.106 0.000 1.515 123 F CA -0.935 57.133 58.000 0.112 0.000 1.103 123 F CB 0.145 39.226 39.000 0.135 0.000 1.385 123 F HN -0.162 nan 8.300 nan 0.000 0.560 124 G N 0.444 109.255 108.800 0.018 0.000 2.553 124 G HA2 0.383 4.343 3.960 -0.001 0.000 0.278 124 G HA3 0.383 4.343 3.960 -0.001 0.000 0.278 124 G C 1.093 175.917 174.900 -0.127 0.000 1.349 124 G CA -0.008 45.082 45.100 -0.016 0.000 1.037 124 G HN 0.495 nan 8.290 nan 0.000 0.508 125 A N -0.536 122.237 122.820 -0.077 0.000 1.892 125 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 125 A C 2.029 179.531 177.584 -0.136 0.000 1.188 125 A CA 2.377 54.352 52.037 -0.102 0.000 0.631 125 A CB -0.587 18.382 19.000 -0.052 0.000 0.822 125 A HN 0.535 nan 8.150 nan 0.000 0.447 126 D N -0.104 120.235 120.400 -0.103 0.000 2.117 126 D HA -0.047 4.592 4.640 -0.001 0.000 0.197 126 D C 2.242 178.463 176.300 -0.132 0.000 0.987 126 D CA 1.579 55.522 54.000 -0.096 0.000 0.829 126 D CB -0.477 40.286 40.800 -0.061 0.000 0.961 126 D HN 0.438 nan 8.370 nan 0.000 0.460 127 A N 0.655 123.379 122.820 -0.161 0.000 1.930 127 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 127 A C 2.139 179.479 177.584 -0.406 0.000 1.175 127 A CA 1.660 53.590 52.037 -0.179 0.000 0.627 127 A CB -0.654 18.298 19.000 -0.079 0.000 0.815 127 A HN 0.238 nan 8.150 nan 0.000 0.443 128 Q N -0.596 118.774 119.800 -0.717 0.000 2.119 128 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 128 Q C 2.018 177.853 176.000 -0.275 0.000 0.972 128 Q CA 1.485 56.796 55.803 -0.820 0.000 0.847 128 Q CB -0.485 27.844 28.738 -0.682 0.000 0.903 128 Q HN 0.583 nan 8.270 nan 0.000 0.433 129 G N 0.225 108.904 108.800 -0.201 0.000 2.418 129 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 129 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 129 G C 1.424 176.262 174.900 -0.104 0.000 1.158 129 G CA 0.820 45.851 45.100 -0.115 0.000 0.771 129 G HN 0.485 nan 8.290 nan 0.000 0.545 130 A N 0.202 122.951 122.820 -0.118 0.000 1.898 130 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 130 A C 2.302 179.825 177.584 -0.102 0.000 1.181 130 A CA 2.157 54.116 52.037 -0.130 0.000 0.620 130 A CB -0.341 18.592 19.000 -0.112 0.000 0.819 130 A HN 0.387 nan 8.150 nan 0.000 0.442 131 M N 0.600 120.197 119.600 -0.004 0.000 2.132 131 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 131 M C 1.671 178.015 176.300 0.074 0.000 1.065 131 M CA 2.176 57.539 55.300 0.106 0.000 1.122 131 M CB -0.814 31.999 32.600 0.355 0.000 1.365 131 M HN 0.505 nan 8.290 nan 0.000 0.411 132 N N 0.023 118.754 118.700 0.051 0.000 2.120 132 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 132 N C 1.728 177.243 175.510 0.009 0.000 1.024 132 N CA 1.782 54.862 53.050 0.051 0.000 0.852 132 N CB -0.222 38.284 38.487 0.032 0.000 1.003 132 N HN 0.484 nan 8.380 nan 0.000 0.424 133 K N -0.393 119.978 120.400 -0.050 0.000 2.057 133 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 133 K C 1.859 178.399 176.600 -0.100 0.000 1.049 133 K CA 1.228 57.462 56.287 -0.088 0.000 0.931 133 K CB -0.274 32.134 32.500 -0.154 0.000 0.714 133 K HN 0.272 nan 8.250 nan 0.000 0.440 134 A N 1.019 123.752 122.820 -0.145 0.000 1.933 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 134 A C 2.048 179.673 177.584 0.068 0.000 1.175 134 A CA 1.227 53.192 52.037 -0.119 0.000 0.628 134 A CB -0.506 18.404 19.000 -0.148 0.000 0.814 134 A HN 0.303 nan 8.150 nan 0.000 0.444 135 L N -0.941 120.329 121.223 0.078 0.000 2.156 135 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 135 L C 2.522 179.505 176.870 0.189 0.000 1.095 135 L CA 1.124 56.059 54.840 0.158 0.000 0.770 135 L CB -0.506 41.637 42.059 0.141 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.133 120.393 120.200 0.101 0.000 2.072 136 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 136 E C 2.107 178.744 176.600 0.063 0.000 0.985 136 E CA 1.007 57.446 56.400 0.065 0.000 0.801 136 E CB -0.099 29.617 29.700 0.026 0.000 0.750 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.781 122.055 121.223 0.086 0.000 2.017 137 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 137 L C 2.147 179.109 176.870 0.154 0.000 1.073 137 L CA 1.607 56.517 54.840 0.117 0.000 0.745 137 L CB -0.636 41.519 42.059 0.159 0.000 0.894 137 L HN 0.105 nan 8.230 nan 0.000 0.432 138 F N 0.377 120.351 119.950 0.040 0.000 2.095 138 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 138 F C 2.510 178.255 175.800 -0.092 0.000 1.104 138 F CA 1.821 59.786 58.000 -0.059 0.000 1.232 138 F CB -0.242 38.723 39.000 -0.059 0.000 0.987 138 F HN 0.003 nan 8.300 nan 0.000 0.475 139 R N 0.389 120.764 120.500 -0.208 0.000 2.096 139 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 139 R C 2.354 178.478 176.300 -0.293 0.000 1.127 139 R CA 1.544 57.439 56.100 -0.341 0.000 0.968 139 R CB -0.478 29.763 30.300 -0.099 0.000 0.861 139 R HN 0.353 nan 8.270 nan 0.000 0.440 140 K N 0.932 121.237 120.400 -0.158 0.000 2.025 140 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 140 K C 1.215 177.733 176.600 -0.138 0.000 1.049 140 K CA 1.843 58.061 56.287 -0.115 0.000 0.933 140 K CB 0.074 32.547 32.500 -0.045 0.000 0.714 140 K HN -0.016 nan 8.250 nan 0.000 0.438 141 D N 0.836 121.155 120.400 -0.136 0.000 2.144 141 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 141 D C 1.909 178.072 176.300 -0.227 0.000 0.978 141 D CA 0.668 54.602 54.000 -0.110 0.000 0.833 141 D CB -0.004 40.806 40.800 0.015 0.000 0.961 141 D HN 0.187 nan 8.370 nan 0.000 0.470 142 I N 1.069 121.371 120.570 -0.447 0.000 2.226 142 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 142 I C 2.292 178.096 176.117 -0.522 0.000 1.100 142 I CA 0.678 61.638 61.300 -0.568 0.000 1.374 142 I CB -0.805 36.636 38.000 -0.932 0.000 1.057 142 I HN -0.111 nan 8.210 nan 0.000 0.413 143 A N 0.720 123.283 122.820 -0.428 0.000 1.902 143 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 143 A C 2.560 180.087 177.584 -0.094 0.000 1.181 143 A CA 1.843 53.715 52.037 -0.276 0.000 0.623 143 A CB -0.695 18.191 19.000 -0.190 0.000 0.818 143 A HN 0.424 nan 8.150 nan 0.000 0.443 144 A N -0.502 122.265 122.820 -0.089 0.000 1.902 144 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 144 A C 2.120 179.714 177.584 0.017 0.000 1.181 144 A CA 1.811 53.833 52.037 -0.026 0.000 0.623 144 A CB -0.337 18.647 19.000 -0.027 0.000 0.818 144 A HN 0.325 nan 8.150 nan 0.000 0.443 145 K N -0.903 119.502 120.400 0.008 0.000 2.057 145 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 145 K C 1.814 178.529 176.600 0.192 0.000 1.050 145 K CA 1.324 57.655 56.287 0.072 0.000 0.935 145 K CB -0.647 31.881 32.500 0.048 0.000 0.715 145 K HN 0.771 nan 8.250 nan 0.000 0.439 146 Y N 1.283 121.592 120.300 0.016 0.000 2.114 146 Y HA -0.319 4.230 4.550 -0.003 0.000 0.282 146 Y C 2.715 178.649 175.900 0.057 0.000 1.165 146 Y CA 1.245 59.392 58.100 0.079 0.000 1.148 146 Y CB -0.032 38.486 38.460 0.096 0.000 0.972 146 Y HN 0.130 nan 8.280 nan 0.000 0.504 147 K N 0.805 121.315 120.400 0.183 0.000 2.063 147 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 147 K C 1.617 178.255 176.600 0.062 0.000 1.048 147 K CA 1.970 58.306 56.287 0.081 0.000 0.928 147 K CB -0.133 32.392 32.500 0.042 0.000 0.713 147 K HN 0.396 nan 8.250 nan 0.000 0.442 148 E N 0.388 120.628 120.200 0.066 0.000 2.150 148 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 148 E C 1.826 178.455 176.600 0.048 0.000 0.985 148 E CA 0.915 57.344 56.400 0.048 0.000 0.814 148 E CB 0.008 29.735 29.700 0.045 0.000 0.752 148 E HN 0.348 nan 8.360 nan 0.000 0.466 149 L N -0.507 120.757 121.223 0.068 0.000 2.554 149 L HA 0.120 4.459 4.340 -0.001 0.000 0.226 149 L C 1.369 178.259 176.870 0.034 0.000 1.137 149 L CA 0.425 55.293 54.840 0.047 0.000 0.863 149 L CB 0.059 42.149 42.059 0.052 0.000 0.985 149 L HN 0.299 nan 8.230 nan 0.000 0.451 150 G N -0.638 108.189 108.800 0.046 0.000 2.141 150 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.231 150 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.231 150 G C -0.059 174.881 174.900 0.066 0.000 0.984 150 G CA -0.268 44.854 45.100 0.036 0.000 0.660 150 G HN 0.365 nan 8.290 nan 0.000 0.525 151 Y N 1.311 121.549 120.300 -0.103 0.000 2.341 151 Y HA 0.518 5.070 4.550 0.002 0.000 0.337 151 Y C 1.677 177.514 175.900 -0.105 0.000 1.014 151 Y CA -0.534 57.463 58.100 -0.172 0.000 1.111 151 Y CB 0.947 39.178 38.460 -0.381 0.000 1.194 151 Y HN 0.204 nan 8.280 nan 0.000 0.462 152 Q N 4.374 123.832 119.800 -0.569 0.000 1.985 152 Q HA 0.049 4.389 4.340 -0.001 0.000 0.207 152 Q C 0.860 176.539 176.000 -0.535 0.000 0.996 152 Q CA 1.549 57.062 55.803 -0.482 0.000 0.851 152 Q CB -0.320 28.161 28.738 -0.430 0.000 0.921 152 Q HN 1.042 nan 8.270 nan 0.000 0.418 153 G N 0.000 108.166 108.800 -1.057 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.873 45.100 -0.378 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925