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 108m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTFL 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 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 V N 1.952 121.872 119.914 0.010 0.000 2.686 1 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 1 V C -0.984 175.109 176.094 -0.001 0.000 1.065 1 V CA -0.609 61.710 62.300 0.033 0.000 0.894 1 V CB 2.162 34.006 31.823 0.034 0.000 1.004 1 V HN 0.749 nan 8.190 nan 0.000 0.424 2 L N 3.479 124.703 121.223 0.001 0.000 2.379 2 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 2 L C 0.803 177.640 176.870 -0.054 0.000 1.084 2 L CA 0.602 55.316 54.840 -0.209 0.000 0.802 2 L CB 1.997 43.567 42.059 -0.815 0.000 1.175 2 L HN 0.904 nan 8.230 nan 0.000 0.448 3 S N 0.325 115.969 115.700 -0.094 0.000 2.669 3 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 3 S C 0.878 175.540 174.600 0.103 0.000 1.225 3 S CA -0.367 57.847 58.200 0.024 0.000 0.991 3 S CB 1.089 64.286 63.200 -0.005 0.000 0.987 3 S HN 0.612 nan 8.310 nan 0.000 0.552 4 E N 1.439 121.742 120.200 0.171 0.000 2.110 4 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 4 E C 1.956 178.649 176.600 0.156 0.000 0.988 4 E CA 1.859 58.395 56.400 0.226 0.000 0.804 4 E CB -1.110 28.675 29.700 0.142 0.000 0.745 4 E HN 0.853 nan 8.360 nan 0.000 0.458 5 G N 0.097 108.939 108.800 0.070 0.000 2.422 5 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 5 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 5 G C 1.377 176.281 174.900 0.007 0.000 1.140 5 G CA 0.735 45.856 45.100 0.035 0.000 0.775 5 G HN 0.347 nan 8.290 nan 0.000 0.545 6 E N -0.516 119.647 120.200 -0.062 0.000 2.107 6 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 6 E C 2.159 178.646 176.600 -0.189 0.000 0.982 6 E CA 0.488 56.786 56.400 -0.171 0.000 0.809 6 E CB -0.148 29.376 29.700 -0.293 0.000 0.756 6 E HN 0.704 nan 8.360 nan 0.000 0.459 7 W N 1.365 122.676 121.300 0.018 0.000 2.388 7 W HA -0.131 4.529 4.660 0.000 0.000 0.294 7 W C 2.527 179.069 176.519 0.039 0.000 1.212 7 W CA 0.189 57.546 57.345 0.021 0.000 1.271 7 W CB 0.112 29.579 29.460 0.011 0.000 1.126 7 W HN 0.023 nan 8.180 nan 0.000 0.535 8 Q N 0.369 120.314 119.800 0.241 0.000 2.124 8 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 8 Q C 2.206 178.305 176.000 0.166 0.000 0.977 8 Q CA 1.343 57.247 55.803 0.169 0.000 0.850 8 Q CB -0.953 27.844 28.738 0.098 0.000 0.901 8 Q HN 0.451 nan 8.270 nan 0.000 0.429 9 L N -0.401 120.897 121.223 0.125 0.000 2.056 9 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 9 L C 2.435 179.421 176.870 0.193 0.000 1.078 9 L CA 0.727 55.651 54.840 0.141 0.000 0.749 9 L CB -0.510 41.585 42.059 0.059 0.000 0.901 9 L HN 0.027 nan 8.230 nan 0.000 0.433 10 V N 0.223 120.234 119.914 0.163 0.000 2.295 10 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 10 V C 2.337 178.596 176.094 0.275 0.000 1.049 10 V CA 1.630 64.053 62.300 0.205 0.000 1.024 10 V CB -0.336 31.578 31.823 0.152 0.000 0.648 10 V HN 0.358 nan 8.190 nan 0.000 0.447 11 L N -0.753 120.636 121.223 0.277 0.000 2.217 11 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 11 L C 2.532 179.569 176.870 0.278 0.000 1.107 11 L CA 1.355 56.358 54.840 0.272 0.000 0.783 11 L CB -0.771 41.417 42.059 0.215 0.000 0.919 11 L HN 0.448 nan 8.230 nan 0.000 0.442 12 H N -0.217 118.939 119.070 0.143 0.000 2.326 12 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 12 H C 2.104 177.469 175.328 0.062 0.000 1.081 12 H CA 1.839 57.942 56.048 0.092 0.000 1.334 12 H CB -0.106 29.704 29.762 0.079 0.000 1.385 12 H HN 0.029 nan 8.280 nan 0.000 0.504 13 V N 0.360 120.280 119.914 0.010 0.000 2.453 13 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 13 V C 2.208 178.200 176.094 -0.171 0.000 1.048 13 V CA 1.696 63.919 62.300 -0.128 0.000 1.049 13 V CB -0.582 31.300 31.823 0.099 0.000 0.672 13 V HN 0.675 nan 8.190 nan 0.000 0.457 14 W N 0.549 121.771 121.300 -0.131 0.000 2.350 14 W HA -0.205 4.455 4.660 -0.000 0.000 0.289 14 W C 2.271 178.681 176.519 -0.182 0.000 1.215 14 W CA 1.746 59.001 57.345 -0.150 0.000 1.236 14 W CB -0.278 29.145 29.460 -0.063 0.000 1.130 14 W HN 0.426 nan 8.180 nan 0.000 0.541 15 A N 0.733 123.515 122.820 -0.064 0.000 1.972 15 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 15 A C 1.942 179.362 177.584 -0.274 0.000 1.169 15 A CA 1.639 53.607 52.037 -0.115 0.000 0.635 15 A CB -0.535 18.455 19.000 -0.017 0.000 0.810 15 A HN 0.075 nan 8.150 nan 0.000 0.446 16 K N -0.299 119.859 120.400 -0.403 0.000 2.103 16 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 16 K C 1.916 178.174 176.600 -0.571 0.000 1.052 16 K CA 1.140 57.149 56.287 -0.464 0.000 0.945 16 K CB -1.129 30.957 32.500 -0.690 0.000 0.722 16 K HN 0.334 nan 8.250 nan 0.000 0.443 17 V N 2.093 121.480 119.914 -0.878 0.000 2.392 17 V HA -0.215 3.904 4.120 -0.000 0.000 0.249 17 V C 1.909 177.461 176.094 -0.902 0.000 1.059 17 V CA 1.717 63.255 62.300 -1.269 0.000 1.051 17 V CB -0.503 30.362 31.823 -1.597 0.000 0.658 17 V HN 0.387 nan 8.190 nan 0.000 0.455 18 E N 0.051 119.839 120.200 -0.687 0.000 2.418 18 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 18 E C 2.081 178.552 176.600 -0.215 0.000 1.026 18 E CA 0.771 56.938 56.400 -0.389 0.000 0.862 18 E CB -0.168 29.379 29.700 -0.255 0.000 0.799 18 E HN 0.625 nan 8.360 nan 0.000 0.518 19 A N 1.138 123.842 122.820 -0.193 0.000 2.206 19 A HA -0.081 4.239 4.320 -0.000 0.000 0.211 19 A C 0.799 178.362 177.584 -0.035 0.000 1.158 19 A CA 0.739 52.725 52.037 -0.085 0.000 0.761 19 A CB 0.351 19.316 19.000 -0.057 0.000 0.801 19 A HN 0.070 nan 8.150 nan 0.000 0.473 20 D N -1.482 118.901 120.400 -0.029 0.000 3.285 20 D HA 0.216 4.856 4.640 -0.000 0.000 0.273 20 D C 0.784 177.143 176.300 0.099 0.000 1.295 20 D CA -0.152 53.888 54.000 0.067 0.000 0.762 20 D CB -0.070 40.816 40.800 0.144 0.000 1.379 20 D HN -0.129 nan 8.370 nan 0.000 0.612 21 V N 1.117 121.013 119.914 -0.030 0.000 2.250 21 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 21 V C 2.642 178.756 176.094 0.033 0.000 1.060 21 V CA 2.506 64.775 62.300 -0.052 0.000 1.030 21 V CB -0.806 30.984 31.823 -0.054 0.000 0.643 21 V HN 0.534 nan 8.190 nan 0.000 0.445 22 A N 0.321 123.164 122.820 0.038 0.000 1.902 22 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 22 A C 2.414 180.021 177.584 0.039 0.000 1.181 22 A CA 1.983 54.047 52.037 0.045 0.000 0.623 22 A CB -1.227 17.793 19.000 0.032 0.000 0.818 22 A HN 0.563 nan 8.150 nan 0.000 0.443 23 G N -1.338 107.479 108.800 0.028 0.000 2.402 23 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 23 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 23 G C 1.385 176.243 174.900 -0.070 0.000 1.162 23 G CA 1.274 46.352 45.100 -0.037 0.000 0.777 23 G HN 0.687 nan 8.290 nan 0.000 0.539 24 H N 0.067 119.107 119.070 -0.051 0.000 2.357 24 H HA 0.071 4.627 4.556 -0.000 0.000 0.301 24 H C 2.833 178.160 175.328 -0.002 0.000 1.082 24 H CA 1.271 57.288 56.048 -0.051 0.000 1.342 24 H CB -0.319 29.377 29.762 -0.110 0.000 1.389 24 H HN 0.342 nan 8.280 nan 0.000 0.511 25 G N 0.019 108.908 108.800 0.148 0.000 2.440 25 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 25 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 25 G C 1.592 176.556 174.900 0.107 0.000 1.154 25 G CA 0.840 46.049 45.100 0.182 0.000 0.767 25 G HN 0.393 nan 8.290 nan 0.000 0.552 26 Q N -0.046 119.779 119.800 0.041 0.000 2.002 26 Q HA -0.147 4.192 4.340 -0.000 0.000 0.204 26 Q C 2.258 178.228 176.000 -0.051 0.000 0.988 26 Q CA 1.793 57.584 55.803 -0.020 0.000 0.843 26 Q CB -0.115 28.605 28.738 -0.030 0.000 0.908 26 Q HN 0.338 nan 8.270 nan 0.000 0.420 27 D N 0.207 120.577 120.400 -0.051 0.000 2.133 27 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 27 D C 1.829 178.098 176.300 -0.051 0.000 0.997 27 D CA 1.221 55.184 54.000 -0.063 0.000 0.840 27 D CB -0.236 40.511 40.800 -0.088 0.000 0.947 27 D HN 0.347 nan 8.370 nan 0.000 0.452 28 I N 0.333 120.900 120.570 -0.006 0.000 2.142 28 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 28 I C 2.476 178.497 176.117 -0.159 0.000 1.078 28 I CA 0.693 61.997 61.300 0.005 0.000 1.343 28 I CB -0.235 37.864 38.000 0.164 0.000 1.046 28 I HN 0.004 nan 8.210 nan 0.000 0.405 29 L N 0.482 121.555 121.223 -0.250 0.000 2.012 29 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 29 L C 2.604 179.016 176.870 -0.763 0.000 1.073 29 L CA 1.716 56.166 54.840 -0.650 0.000 0.748 29 L CB -0.578 41.176 42.059 -0.508 0.000 0.891 29 L HN 0.273 nan 8.230 nan 0.000 0.431 30 I N -0.471 119.912 120.570 -0.311 0.000 2.179 30 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 30 I C 2.845 178.885 176.117 -0.129 0.000 1.088 30 I CA 1.058 62.286 61.300 -0.120 0.000 1.357 30 I CB -0.334 37.623 38.000 -0.072 0.000 1.051 30 I HN 0.293 nan 8.210 nan 0.000 0.409 31 R N 1.809 122.219 120.500 -0.149 0.000 2.097 31 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 31 R C 2.182 178.397 176.300 -0.141 0.000 1.135 31 R CA 2.032 58.050 56.100 -0.136 0.000 0.934 31 R CB -1.380 28.854 30.300 -0.110 0.000 0.846 31 R HN 0.281 nan 8.270 nan 0.000 0.431 32 L N -0.095 121.009 121.223 -0.198 0.000 2.013 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 32 L C 2.122 178.968 176.870 -0.039 0.000 1.073 32 L CA 1.931 56.679 54.840 -0.153 0.000 0.753 32 L CB -0.805 41.050 42.059 -0.339 0.000 0.890 32 L HN 0.218 nan 8.230 nan 0.000 0.432 33 F N 0.027 119.933 119.950 -0.073 0.000 2.293 33 F HA -0.117 4.410 4.527 -0.001 0.000 0.300 33 F C 2.354 178.097 175.800 -0.095 0.000 1.086 33 F CA 1.095 59.046 58.000 -0.083 0.000 1.375 33 F CB -0.899 38.025 39.000 -0.126 0.000 1.045 33 F HN 0.162 nan 8.300 nan 0.000 0.516 34 K N 0.021 120.458 120.400 0.063 0.000 2.021 34 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 34 K C 2.040 178.566 176.600 -0.123 0.000 1.047 34 K CA 1.516 57.783 56.287 -0.033 0.000 0.943 34 K CB -0.365 32.095 32.500 -0.067 0.000 0.725 34 K HN 0.187 nan 8.250 nan 0.000 0.439 35 S N 0.346 115.925 115.700 -0.202 0.000 2.607 35 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 35 S C 0.337 174.421 174.600 -0.860 0.000 0.969 35 S CA 0.312 58.238 58.200 -0.457 0.000 0.927 35 S CB -0.160 62.751 63.200 -0.482 0.000 0.772 35 S HN 0.259 nan 8.310 nan 0.000 0.533 36 H N -0.130 118.839 119.070 -0.168 0.000 2.696 36 H HA 0.234 4.790 4.556 -0.000 0.000 0.221 36 H C -2.637 172.664 175.328 -0.046 0.000 1.399 36 H CA -1.291 54.639 56.048 -0.196 0.000 1.408 36 H CB 0.720 30.245 29.762 -0.394 0.000 1.853 36 H HN 0.163 nan 8.280 nan 0.000 0.546 37 P HA -0.259 nan 4.420 nan 0.000 0.218 37 P C 1.862 179.211 177.300 0.082 0.000 1.147 37 P CA 1.516 64.649 63.100 0.055 0.000 0.827 37 P CB 0.400 32.105 31.700 0.010 0.000 0.778 38 E N -0.247 120.015 120.200 0.102 0.000 2.118 38 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 38 E C 1.642 178.332 176.600 0.150 0.000 0.992 38 E CA 2.306 58.791 56.400 0.143 0.000 0.804 38 E CB -1.941 27.886 29.700 0.211 0.000 0.741 38 E HN 0.333 nan 8.360 nan 0.000 0.458 39 T N 0.170 114.753 114.554 0.049 0.000 2.803 39 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 39 T C 1.989 176.903 174.700 0.357 0.000 1.052 39 T CA 1.256 63.392 62.100 0.060 0.000 1.136 39 T CB -0.491 68.373 68.868 -0.006 0.000 0.864 39 T HN 0.125 nan 8.240 nan 0.000 0.467 40 L N 1.612 122.968 121.223 0.222 0.000 2.265 40 L HA 0.048 4.388 4.340 -0.000 0.000 0.215 40 L C 2.322 179.269 176.870 0.129 0.000 1.117 40 L CA 1.470 56.286 54.840 -0.041 0.000 0.782 40 L CB -0.798 41.048 42.059 -0.356 0.000 0.914 40 L HN 0.363 nan 8.230 nan 0.000 0.441 41 E N -0.966 119.327 120.200 0.154 0.000 2.204 41 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 41 E C 1.818 178.496 176.600 0.129 0.000 0.989 41 E CA 0.566 57.044 56.400 0.130 0.000 0.824 41 E CB 0.039 29.815 29.700 0.126 0.000 0.756 41 E HN 0.252 nan 8.360 nan 0.000 0.477 42 K N 0.036 120.541 120.400 0.174 0.000 2.362 42 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 42 K C -0.183 176.266 176.600 -0.253 0.000 1.046 42 K CA 0.568 56.848 56.287 -0.012 0.000 0.952 42 K CB 0.051 32.550 32.500 -0.002 0.000 0.753 42 K HN -0.046 nan 8.250 nan 0.000 0.466 43 F N 0.960 120.913 119.950 0.004 0.000 2.313 43 F HA 0.145 4.672 4.527 -0.000 0.000 0.369 43 F C 0.749 176.468 175.800 -0.134 0.000 1.109 43 F CA -0.746 57.192 58.000 -0.104 0.000 1.132 43 F CB 1.236 40.215 39.000 -0.035 0.000 1.291 43 F HN -0.084 nan 8.300 nan 0.000 0.496 44 D N 1.545 121.912 120.400 -0.055 0.000 2.264 44 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 44 D C 2.115 178.345 176.300 -0.116 0.000 0.966 44 D CA 0.993 54.954 54.000 -0.064 0.000 0.864 44 D CB 0.010 40.763 40.800 -0.079 0.000 0.933 44 D HN 0.563 nan 8.370 nan 0.000 0.499 45 R N -0.724 119.633 120.500 -0.238 0.000 2.276 45 R HA 0.079 4.419 4.340 -0.000 0.000 0.196 45 R C 1.035 177.235 176.300 -0.168 0.000 0.961 45 R CA 0.613 56.518 56.100 -0.326 0.000 1.024 45 R CB -0.185 29.841 30.300 -0.456 0.000 0.940 45 R HN 0.042 nan 8.270 nan 0.000 0.480 46 F N 1.156 121.197 119.950 0.152 0.000 2.712 46 F HA 0.389 4.916 4.527 -0.001 0.000 0.297 46 F C 1.549 177.439 175.800 0.149 0.000 1.114 46 F CA -0.853 57.235 58.000 0.146 0.000 1.305 46 F CB 0.002 38.910 39.000 -0.153 0.000 1.086 46 F HN -0.178 nan 8.300 nan 0.000 0.599 47 K N 0.484 121.042 120.400 0.264 0.000 2.163 47 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 47 K C 1.776 178.470 176.600 0.156 0.000 1.048 47 K CA 2.023 58.395 56.287 0.142 0.000 0.928 47 K CB -0.651 31.906 32.500 0.096 0.000 0.716 47 K HN 0.441 nan 8.250 nan 0.000 0.459 48 H N 0.299 119.376 119.070 0.013 0.000 2.559 48 H HA 0.035 4.591 4.556 -0.000 0.000 0.273 48 H C 0.346 175.672 175.328 -0.003 0.000 1.000 48 H CA 0.233 56.285 56.048 0.007 0.000 1.195 48 H CB -0.767 29.006 29.762 0.018 0.000 1.368 48 H HN 0.083 nan 8.280 nan 0.000 0.592 49 L N 2.080 123.089 121.223 -0.357 0.000 2.342 49 L HA 0.123 4.463 4.340 -0.000 0.000 0.285 49 L C 1.085 177.840 176.870 -0.192 0.000 1.095 49 L CA -0.130 54.491 54.840 -0.364 0.000 0.843 49 L CB 0.891 42.744 42.059 -0.344 0.000 1.201 49 L HN 0.111 nan 8.230 nan 0.000 0.445 50 K N 0.971 121.283 120.400 -0.147 0.000 2.044 50 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 50 K C 0.997 177.549 176.600 -0.081 0.000 1.045 50 K CA 0.928 57.161 56.287 -0.090 0.000 0.951 50 K CB 0.111 32.573 32.500 -0.063 0.000 0.738 50 K HN 0.707 nan 8.250 nan 0.000 0.443 51 T N -1.870 112.633 114.554 -0.084 0.000 2.937 51 T HA 0.170 4.520 4.350 -0.000 0.000 0.283 51 T C 0.923 175.579 174.700 -0.074 0.000 1.012 51 T CA -0.852 61.207 62.100 -0.068 0.000 0.997 51 T CB 2.039 70.874 68.868 -0.056 0.000 1.136 51 T HN 0.148 nan 8.240 nan 0.000 0.551 52 E N -0.096 120.068 120.200 -0.059 0.000 2.208 52 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 52 E C 2.113 178.676 176.600 -0.060 0.000 0.988 52 E CA 0.752 57.118 56.400 -0.056 0.000 0.828 52 E CB -0.419 29.253 29.700 -0.047 0.000 0.763 52 E HN 0.765 nan 8.360 nan 0.000 0.478 53 A N 0.828 123.614 122.820 -0.056 0.000 2.014 53 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 53 A C 1.867 179.415 177.584 -0.061 0.000 1.163 53 A CA 1.136 53.141 52.037 -0.052 0.000 0.652 53 A CB -0.251 18.724 19.000 -0.043 0.000 0.808 53 A HN 0.268 nan 8.150 nan 0.000 0.449 54 E N -0.692 119.461 120.200 -0.078 0.000 2.046 54 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 54 E C 2.060 178.589 176.600 -0.118 0.000 0.982 54 E CA 1.299 57.638 56.400 -0.101 0.000 0.800 54 E CB -0.196 29.426 29.700 -0.131 0.000 0.756 54 E HN 0.656 nan 8.360 nan 0.000 0.449 55 M N 0.508 120.033 119.600 -0.126 0.000 2.067 55 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 55 M C 2.175 178.410 176.300 -0.108 0.000 1.069 55 M CA 1.602 56.817 55.300 -0.141 0.000 1.117 55 M CB -0.189 32.348 32.600 -0.106 0.000 1.334 55 M HN -0.090 nan 8.290 nan 0.000 0.407 56 K N 0.136 120.489 120.400 -0.078 0.000 2.160 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 56 K C 1.917 178.487 176.600 -0.048 0.000 1.047 56 K CA 1.508 57.759 56.287 -0.060 0.000 0.930 56 K CB -0.269 32.200 32.500 -0.051 0.000 0.720 56 K HN 0.352 nan 8.250 nan 0.000 0.450 57 A N 0.762 123.554 122.820 -0.047 0.000 2.123 57 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 57 A C 1.120 178.694 177.584 -0.016 0.000 1.152 57 A CA 0.101 52.121 52.037 -0.028 0.000 0.728 57 A CB 0.094 19.078 19.000 -0.026 0.000 0.814 57 A HN 0.164 nan 8.150 nan 0.000 0.464 58 S N 0.343 116.023 115.700 -0.033 0.000 2.457 58 S HA 0.100 4.570 4.470 -0.000 0.000 0.294 58 S C 0.958 175.571 174.600 0.022 0.000 1.201 58 S CA -0.024 58.174 58.200 -0.003 0.000 1.112 58 S CB 0.403 63.572 63.200 -0.053 0.000 1.018 58 S HN 0.438 nan 8.310 nan 0.000 0.511 59 E N 3.777 124.013 120.200 0.059 0.000 2.204 59 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 59 E C 1.142 177.812 176.600 0.117 0.000 0.989 59 E CA 1.329 57.772 56.400 0.071 0.000 0.824 59 E CB -0.019 29.723 29.700 0.070 0.000 0.756 59 E HN 0.765 nan 8.360 nan 0.000 0.477 60 D N -0.756 119.752 120.400 0.179 0.000 2.149 60 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 60 D C 1.775 178.305 176.300 0.384 0.000 0.972 60 D CA 0.480 54.674 54.000 0.324 0.000 0.835 60 D CB -0.009 41.071 40.800 0.466 0.000 0.966 60 D HN 0.214 nan 8.370 nan 0.000 0.476 61 L N 0.418 121.676 121.223 0.058 0.000 2.109 61 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 61 L C 2.121 178.990 176.870 -0.001 0.000 1.086 61 L CA 1.278 55.939 54.840 -0.299 0.000 0.760 61 L CB -0.140 41.558 42.059 -0.602 0.000 0.910 61 L HN -0.108 nan 8.230 nan 0.000 0.437 62 K N 0.037 120.459 120.400 0.036 0.000 2.026 62 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 62 K C 2.037 178.710 176.600 0.121 0.000 1.048 62 K CA 1.673 57.998 56.287 0.064 0.000 0.929 62 K CB -0.071 32.454 32.500 0.041 0.000 0.713 62 K HN 0.255 nan 8.250 nan 0.000 0.439 63 K N -0.661 119.829 120.400 0.150 0.000 2.097 63 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 63 K C 2.198 178.908 176.600 0.183 0.000 1.049 63 K CA 1.802 58.178 56.287 0.149 0.000 0.933 63 K CB -0.316 32.270 32.500 0.143 0.000 0.717 63 K HN 0.364 nan 8.250 nan 0.000 0.442 64 H N -0.010 119.195 119.070 0.226 0.000 2.423 64 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 64 H C 2.073 177.570 175.328 0.283 0.000 1.075 64 H CA 1.482 57.701 56.048 0.285 0.000 1.342 64 H CB -0.056 29.953 29.762 0.412 0.000 1.395 64 H HN 0.280 nan 8.280 nan 0.000 0.530 65 G N -0.575 108.428 108.800 0.338 0.000 2.422 65 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 65 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 65 G C 1.661 176.725 174.900 0.273 0.000 1.140 65 G CA 0.946 46.253 45.100 0.346 0.000 0.775 65 G HN 0.334 nan 8.290 nan 0.000 0.545 66 V N 0.741 120.753 119.914 0.164 0.000 2.379 66 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 66 V C 3.101 179.237 176.094 0.070 0.000 1.044 66 V CA 2.206 64.561 62.300 0.093 0.000 1.036 66 V CB -0.776 31.088 31.823 0.068 0.000 0.664 66 V HN 0.342 nan 8.190 nan 0.000 0.453 67 T N 0.730 115.324 114.554 0.066 0.000 2.746 67 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 67 T C 1.684 176.430 174.700 0.077 0.000 1.039 67 T CA 2.189 64.305 62.100 0.028 0.000 1.142 67 T CB -0.381 68.445 68.868 -0.069 0.000 0.866 67 T HN 0.540 nan 8.240 nan 0.000 0.444 68 F N 1.530 121.493 119.950 0.022 0.000 2.113 68 F HA 0.088 4.614 4.527 -0.000 0.000 0.297 68 F C 1.886 177.750 175.800 0.107 0.000 1.103 68 F CA 0.970 59.033 58.000 0.104 0.000 1.248 68 F CB -0.656 38.473 39.000 0.214 0.000 0.999 68 F HN 0.036 nan 8.300 nan 0.000 0.475 69 L N -0.031 120.881 121.223 -0.519 0.000 2.141 69 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 69 L C 2.287 179.092 176.870 -0.107 0.000 1.094 69 L CA 1.736 56.303 54.840 -0.455 0.000 0.763 69 L CB -0.910 41.045 42.059 -0.174 0.000 0.908 69 L HN 0.242 nan 8.230 nan 0.000 0.437 70 T N -0.355 114.167 114.554 -0.053 0.000 2.821 70 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 70 T C 1.949 176.627 174.700 -0.036 0.000 1.046 70 T CA 1.128 63.233 62.100 0.007 0.000 1.139 70 T CB -0.104 68.774 68.868 0.017 0.000 0.871 70 T HN 0.428 nan 8.240 nan 0.000 0.454 71 A N 1.203 123.986 122.820 -0.062 0.000 1.898 71 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 71 A C 2.214 179.699 177.584 -0.164 0.000 1.181 71 A CA 1.010 53.011 52.037 -0.059 0.000 0.620 71 A CB -0.710 18.300 19.000 0.017 0.000 0.819 71 A HN 0.390 nan 8.150 nan 0.000 0.442 72 L N 0.090 121.144 121.223 -0.282 0.000 2.056 72 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 72 L C 2.390 178.949 176.870 -0.519 0.000 1.078 72 L CA 2.152 56.723 54.840 -0.449 0.000 0.749 72 L CB -0.985 40.749 42.059 -0.541 0.000 0.901 72 L HN 0.299 nan 8.230 nan 0.000 0.433 73 G N -0.986 107.574 108.800 -0.401 0.000 2.440 73 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 73 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 73 G C 1.614 176.316 174.900 -0.331 0.000 1.154 73 G CA 0.807 45.608 45.100 -0.500 0.000 0.767 73 G HN 0.616 nan 8.290 nan 0.000 0.552 74 A N 0.555 123.269 122.820 -0.177 0.000 1.933 74 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 74 A C 2.401 179.901 177.584 -0.140 0.000 1.175 74 A CA 1.346 53.313 52.037 -0.117 0.000 0.628 74 A CB -0.319 18.646 19.000 -0.060 0.000 0.814 74 A HN 0.394 nan 8.150 nan 0.000 0.444 75 I N -0.404 120.056 120.570 -0.184 0.000 2.202 75 I HA -0.224 3.945 4.170 -0.000 0.000 0.242 75 I C 2.349 178.376 176.117 -0.151 0.000 1.091 75 I CA 0.999 62.215 61.300 -0.139 0.000 1.368 75 I CB -0.310 37.564 38.000 -0.210 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.456 121.509 121.223 -0.284 0.000 2.042 76 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 76 L C 2.304 179.018 176.870 -0.260 0.000 1.076 76 L CA 1.590 56.291 54.840 -0.232 0.000 0.749 76 L CB -0.653 41.124 42.059 -0.470 0.000 0.893 76 L HN 0.199 nan 8.230 nan 0.000 0.432 77 K N -0.285 119.955 120.400 -0.267 0.000 2.442 77 K HA -0.090 4.230 4.320 -0.000 0.000 0.198 77 K C 1.731 178.187 176.600 -0.240 0.000 1.042 77 K CA 0.520 56.679 56.287 -0.214 0.000 0.958 77 K CB 0.079 32.497 32.500 -0.137 0.000 0.766 77 K HN 0.101 nan 8.250 nan 0.000 0.474 78 K N 0.911 121.170 120.400 -0.234 0.000 2.486 78 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 78 K C -0.071 176.313 176.600 -0.361 0.000 1.033 78 K CA 0.357 56.530 56.287 -0.191 0.000 1.004 78 K CB 0.101 32.563 32.500 -0.064 0.000 0.798 78 K HN 0.070 nan 8.250 nan 0.000 0.495 79 K N 0.097 120.025 120.400 -0.787 0.000 3.278 79 K HA -0.271 4.049 4.320 -0.000 0.000 0.270 79 K C 0.746 176.680 176.600 -1.110 0.000 0.955 79 K CA 0.302 55.530 56.287 -1.765 0.000 0.723 79 K CB -1.815 29.765 32.500 -1.533 0.000 1.382 79 K HN 0.508 nan 8.250 nan 0.000 0.461 80 G N -0.472 107.941 108.800 -0.645 0.000 2.308 80 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.221 80 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.221 80 G C -0.092 174.293 174.900 -0.859 0.000 1.032 80 G CA 0.179 44.943 45.100 -0.561 0.000 0.623 80 G HN 0.576 nan 8.290 nan 0.000 0.506 81 H N 1.695 120.534 119.070 -0.384 0.000 2.799 81 H HA 0.455 5.011 4.556 0.000 0.000 0.225 81 H C 1.388 176.616 175.328 -0.167 0.000 1.904 81 H CA 0.550 56.442 56.048 -0.259 0.000 1.344 81 H CB -0.551 29.104 29.762 -0.179 0.000 1.744 81 H HN 0.787 nan 8.280 nan 0.000 0.542 82 H N 0.097 119.175 119.070 0.014 0.000 2.784 82 H HA 0.053 4.608 4.556 -0.001 0.000 0.273 82 H C 1.014 176.369 175.328 0.045 0.000 1.112 82 H CA -0.082 55.980 56.048 0.023 0.000 1.162 82 H CB 0.634 30.409 29.762 0.022 0.000 1.586 82 H HN 0.471 nan 8.280 nan 0.000 0.548 83 E N 2.167 122.515 120.200 0.247 0.000 2.114 83 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 83 E C 1.992 178.670 176.600 0.130 0.000 1.008 83 E CA 1.460 57.973 56.400 0.189 0.000 0.810 83 E CB -0.541 29.224 29.700 0.109 0.000 0.739 83 E HN 0.496 nan 8.360 nan 0.000 0.456 84 A N 1.557 124.438 122.820 0.102 0.000 1.877 84 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 84 A C 2.081 179.712 177.584 0.079 0.000 1.186 84 A CA 1.834 53.916 52.037 0.074 0.000 0.620 84 A CB -0.537 18.495 19.000 0.054 0.000 0.822 84 A HN 0.257 nan 8.150 nan 0.000 0.443 85 E N -0.647 119.606 120.200 0.089 0.000 2.204 85 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 85 E C 1.749 178.403 176.600 0.090 0.000 0.989 85 E CA 0.701 57.148 56.400 0.079 0.000 0.824 85 E CB -0.231 29.510 29.700 0.067 0.000 0.756 85 E HN 0.488 nan 8.360 nan 0.000 0.477 86 L N 0.642 121.927 121.223 0.102 0.000 2.156 86 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 86 L C 1.689 178.618 176.870 0.098 0.000 1.095 86 L CA 1.444 56.340 54.840 0.094 0.000 0.770 86 L CB -0.027 42.077 42.059 0.075 0.000 0.914 86 L HN -0.035 nan 8.230 nan 0.000 0.439 87 K N 0.101 120.555 120.400 0.091 0.000 1.978 87 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 87 K C -0.407 176.245 176.600 0.087 0.000 1.049 87 K CA 1.940 58.277 56.287 0.082 0.000 0.939 87 K CB -1.542 30.998 32.500 0.066 0.000 0.721 87 K HN 0.308 nan 8.250 nan 0.000 0.441 88 P HA -0.193 nan 4.420 nan 0.000 0.217 88 P C 1.504 178.883 177.300 0.130 0.000 1.148 88 P CA 1.208 64.359 63.100 0.086 0.000 0.828 88 P CB 0.082 31.830 31.700 0.080 0.000 0.783 89 L N 0.072 121.390 121.223 0.158 0.000 2.072 89 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 89 L C 2.609 179.650 176.870 0.284 0.000 1.079 89 L CA 1.941 56.920 54.840 0.231 0.000 0.752 89 L CB -1.389 40.777 42.059 0.179 0.000 0.906 89 L HN -0.097 nan 8.230 nan 0.000 0.436 90 A N -1.211 121.735 122.820 0.210 0.000 1.930 90 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 90 A C 2.293 179.976 177.584 0.164 0.000 1.175 90 A CA 1.612 53.809 52.037 0.268 0.000 0.627 90 A CB -0.626 18.506 19.000 0.220 0.000 0.815 90 A HN 0.633 nan 8.150 nan 0.000 0.443 91 Q N 0.435 120.287 119.800 0.088 0.000 2.079 91 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 91 Q C 2.210 178.157 176.000 -0.089 0.000 0.974 91 Q CA 2.200 57.993 55.803 -0.017 0.000 0.840 91 Q CB -0.189 28.544 28.738 -0.008 0.000 0.898 91 Q HN 0.760 nan 8.270 nan 0.000 0.430 92 S N -0.867 114.822 115.700 -0.018 0.000 2.387 92 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 92 S C 1.484 175.880 174.600 -0.340 0.000 1.026 92 S CA 1.135 59.213 58.200 -0.203 0.000 0.972 92 S CB -0.508 62.640 63.200 -0.086 0.000 0.814 92 S HN 0.521 nan 8.310 nan 0.000 0.477 93 H N 1.687 120.752 119.070 -0.009 0.000 2.462 93 H HA 0.434 4.990 4.556 -0.000 0.000 0.292 93 H C 2.354 177.488 175.328 -0.322 0.000 1.049 93 H CA 1.063 57.150 56.048 0.065 0.000 1.334 93 H CB -0.413 29.523 29.762 0.290 0.000 1.404 93 H HN 0.584 nan 8.280 nan 0.000 0.544 94 A N -0.228 122.274 122.820 -0.532 0.000 1.850 94 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 94 A C 2.303 179.328 177.584 -0.932 0.000 1.208 94 A CA 1.643 52.954 52.037 -1.209 0.000 0.609 94 A CB -0.677 17.636 19.000 -1.145 0.000 0.860 94 A HN 0.381 nan 8.150 nan 0.000 0.448 95 T N -0.411 113.816 114.554 -0.545 0.000 2.732 95 T HA -0.047 4.302 4.350 -0.000 0.000 0.261 95 T C 2.030 176.510 174.700 -0.366 0.000 1.040 95 T CA 1.540 63.404 62.100 -0.393 0.000 1.145 95 T CB -0.094 68.621 68.868 -0.255 0.000 0.866 95 T HN 0.464 nan 8.240 nan 0.000 0.427 96 K N -0.059 120.079 120.400 -0.437 0.000 2.029 96 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 96 K C 2.293 178.638 176.600 -0.424 0.000 1.042 96 K CA 0.797 56.806 56.287 -0.463 0.000 0.949 96 K CB 0.018 32.156 32.500 -0.602 0.000 0.740 96 K HN 0.376 nan 8.250 nan 0.000 0.442 97 H N 0.560 119.461 119.070 -0.281 0.000 2.512 97 H HA 0.115 4.671 4.556 -0.001 0.000 0.279 97 H C -0.060 175.120 175.328 -0.245 0.000 0.999 97 H CA 0.541 56.421 56.048 -0.281 0.000 1.283 97 H CB 0.151 29.689 29.762 -0.373 0.000 1.421 97 H HN 0.044 nan 8.280 nan 0.000 0.554 98 K N 0.876 121.123 120.400 -0.254 0.000 4.387 98 K HA -0.118 4.202 4.320 -0.000 0.000 0.290 98 K C -1.085 175.479 176.600 -0.061 0.000 0.936 98 K CA 0.187 56.282 56.287 -0.321 0.000 0.890 98 K CB -1.221 31.170 32.500 -0.181 0.000 1.617 98 K HN 0.214 nan 8.250 nan 0.000 0.437 99 I N 2.618 123.207 120.570 0.032 0.000 2.330 99 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 99 I C -1.697 174.603 176.117 0.306 0.000 1.001 99 I CA -2.794 58.611 61.300 0.176 0.000 1.193 99 I CB 0.748 38.960 38.000 0.354 0.000 1.345 99 I HN 0.127 nan 8.210 nan 0.000 0.461 100 P HA 0.151 nan 4.420 nan 0.000 0.272 100 P C 1.129 178.439 177.300 0.016 0.000 1.223 100 P CA -0.383 62.715 63.100 -0.003 0.000 0.784 100 P CB 1.527 33.032 31.700 -0.325 0.000 0.923 101 I N 1.371 121.939 120.570 -0.004 0.000 2.248 101 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 101 I C 2.272 178.310 176.117 -0.133 0.000 1.107 101 I CA 1.810 63.042 61.300 -0.112 0.000 1.373 101 I CB -1.507 36.397 38.000 -0.159 0.000 1.055 101 I HN 0.443 nan 8.210 nan 0.000 0.418 102 K N 0.930 121.218 120.400 -0.187 0.000 2.074 102 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 102 K C 2.083 178.367 176.600 -0.527 0.000 1.048 102 K CA 1.686 57.759 56.287 -0.356 0.000 0.926 102 K CB -0.497 31.802 32.500 -0.335 0.000 0.713 102 K HN 0.192 nan 8.250 nan 0.000 0.444 103 Y N 0.436 120.466 120.300 -0.450 0.000 2.352 103 Y HA -0.029 4.520 4.550 -0.000 0.000 0.292 103 Y C 1.886 177.738 175.900 -0.081 0.000 1.136 103 Y CA 0.617 58.563 58.100 -0.257 0.000 1.227 103 Y CB -0.362 38.109 38.460 0.019 0.000 0.991 103 Y HN 0.011 nan 8.280 nan 0.000 0.545 104 L N -0.713 120.568 121.223 0.096 0.000 2.156 104 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 104 L C 2.151 179.079 176.870 0.097 0.000 1.095 104 L CA 1.098 56.006 54.840 0.114 0.000 0.770 104 L CB -0.358 41.716 42.059 0.025 0.000 0.914 104 L HN 0.175 nan 8.230 nan 0.000 0.439 105 E N -0.201 119.996 120.200 -0.004 0.000 2.047 105 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 105 E C 2.182 178.881 176.600 0.165 0.000 0.987 105 E CA 0.997 57.421 56.400 0.040 0.000 0.799 105 E CB -0.012 29.662 29.700 -0.044 0.000 0.752 105 E HN 0.266 nan 8.360 nan 0.000 0.449 106 F N 0.748 120.668 119.950 -0.050 0.000 2.126 106 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 106 F C 2.318 178.080 175.800 -0.063 0.000 1.096 106 F CA 0.764 58.646 58.000 -0.197 0.000 1.255 106 F CB -0.758 37.966 39.000 -0.461 0.000 0.997 106 F HN 0.056 nan 8.300 nan 0.000 0.479 107 I N -0.940 119.746 120.570 0.194 0.000 2.439 107 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 107 I C 2.226 178.457 176.117 0.189 0.000 1.139 107 I CA 0.784 62.168 61.300 0.141 0.000 1.438 107 I CB -0.215 37.846 38.000 0.101 0.000 1.085 107 I HN -0.053 nan 8.210 nan 0.000 0.427 108 S N 0.349 116.172 115.700 0.205 0.000 2.382 108 S HA -0.261 4.208 4.470 -0.000 0.000 0.228 108 S C 1.856 176.572 174.600 0.193 0.000 1.027 108 S CA 1.689 60.013 58.200 0.207 0.000 0.991 108 S CB -0.318 62.996 63.200 0.190 0.000 0.823 108 S HN 0.574 nan 8.310 nan 0.000 0.469 109 E N 1.372 121.683 120.200 0.184 0.000 2.072 109 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 109 E C 2.150 178.854 176.600 0.172 0.000 0.985 109 E CA 0.996 57.502 56.400 0.176 0.000 0.801 109 E CB -0.263 29.543 29.700 0.178 0.000 0.750 109 E HN 0.468 nan 8.360 nan 0.000 0.452 110 A N 1.213 124.119 122.820 0.144 0.000 1.902 110 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 110 A C 2.175 179.856 177.584 0.160 0.000 1.181 110 A CA 1.325 53.429 52.037 0.113 0.000 0.623 110 A CB -0.627 18.399 19.000 0.042 0.000 0.818 110 A HN 0.340 nan 8.150 nan 0.000 0.443 111 I N 0.115 120.796 120.570 0.185 0.000 2.127 111 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 111 I C 2.163 178.378 176.117 0.162 0.000 1.075 111 I CA 1.068 62.486 61.300 0.197 0.000 1.334 111 I CB -0.358 37.787 38.000 0.241 0.000 1.040 111 I HN 0.240 nan 8.210 nan 0.000 0.405 112 I N 0.271 120.965 120.570 0.207 0.000 2.264 112 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 112 I C 2.564 178.799 176.117 0.196 0.000 1.111 112 I CA 1.907 63.359 61.300 0.255 0.000 1.382 112 I CB -1.759 36.415 38.000 0.291 0.000 1.060 112 I HN 0.359 nan 8.210 nan 0.000 0.418 113 H N 0.772 119.902 119.070 0.100 0.000 2.321 113 H HA -0.097 4.458 4.556 -0.000 0.000 0.300 113 H C 2.258 177.623 175.328 0.062 0.000 1.087 113 H CA 2.000 58.099 56.048 0.085 0.000 1.319 113 H CB 0.086 29.881 29.762 0.054 0.000 1.379 113 H HN 0.010 nan 8.280 nan 0.000 0.501 114 V N 0.675 120.686 119.914 0.162 0.000 2.295 114 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 114 V C 2.616 178.654 176.094 -0.094 0.000 1.049 114 V CA 1.849 64.175 62.300 0.044 0.000 1.024 114 V CB -0.604 31.258 31.823 0.065 0.000 0.648 114 V HN 0.431 nan 8.190 nan 0.000 0.447 115 L N -0.488 120.632 121.223 -0.171 0.000 2.083 115 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 115 L C 2.576 179.145 176.870 -0.502 0.000 1.083 115 L CA 2.093 56.702 54.840 -0.384 0.000 0.752 115 L CB -0.854 40.693 42.059 -0.854 0.000 0.899 115 L HN 0.477 nan 8.230 nan 0.000 0.433 116 H N -0.226 118.560 119.070 -0.473 0.000 2.387 116 H HA -0.118 4.438 4.556 0.001 0.000 0.299 116 H C 2.384 177.626 175.328 -0.143 0.000 1.090 116 H CA 1.838 57.832 56.048 -0.091 0.000 1.332 116 H CB 0.200 29.994 29.762 0.052 0.000 1.386 116 H HN 0.144 nan 8.280 nan 0.000 0.516 117 S N -0.041 115.533 115.700 -0.210 0.000 2.357 117 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 117 S C 2.019 176.439 174.600 -0.299 0.000 1.031 117 S CA 1.219 59.266 58.200 -0.255 0.000 0.982 117 S CB -0.024 63.068 63.200 -0.180 0.000 0.853 117 S HN 0.467 nan 8.310 nan 0.000 0.458 118 R N 0.243 120.498 120.500 -0.407 0.000 2.200 118 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 118 R C 0.089 175.880 176.300 -0.849 0.000 1.033 118 R CA 0.758 56.468 56.100 -0.650 0.000 1.000 118 R CB 0.049 29.851 30.300 -0.831 0.000 0.906 118 R HN 0.439 nan 8.270 nan 0.000 0.462 119 H N -1.083 117.919 119.070 -0.113 0.000 2.535 119 H HA 0.214 4.769 4.556 -0.000 0.000 0.232 119 H C -2.143 173.180 175.328 -0.009 0.000 1.405 119 H CA -2.102 53.905 56.048 -0.069 0.000 1.224 119 H CB 0.999 30.711 29.762 -0.082 0.000 1.763 119 H HN -0.019 nan 8.280 nan 0.000 0.529 120 P HA -0.149 nan 4.420 nan 0.000 0.215 120 P C 1.992 179.344 177.300 0.087 0.000 1.157 120 P CA 1.754 64.854 63.100 0.001 0.000 0.874 120 P CB 0.049 31.699 31.700 -0.083 0.000 0.790 121 G N -1.193 107.652 108.800 0.074 0.000 2.470 121 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 121 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 121 G C 1.014 175.986 174.900 0.121 0.000 1.121 121 G CA 0.736 45.886 45.100 0.083 0.000 0.766 121 G HN 0.345 nan 8.290 nan 0.000 0.553 122 N N -1.311 117.481 118.700 0.155 0.000 2.204 122 N HA 0.257 4.997 4.740 -0.000 0.000 0.219 122 N C -0.672 175.016 175.510 0.296 0.000 1.151 122 N CA -0.319 52.829 53.050 0.164 0.000 0.867 122 N CB 0.553 39.031 38.487 -0.015 0.000 1.043 122 N HN 0.173 nan 8.380 nan 0.000 0.516 123 F N 0.911 120.909 119.950 0.080 0.000 2.593 123 F HA 0.491 5.018 4.527 -0.000 0.000 0.336 123 F C 0.676 176.540 175.800 0.107 0.000 1.491 123 F CA -0.940 57.121 58.000 0.102 0.000 1.114 123 F CB 0.000 39.080 39.000 0.133 0.000 1.468 123 F HN -0.103 nan 8.300 nan 0.000 0.579 124 G N 0.482 109.287 108.800 0.009 0.000 2.535 124 G HA2 0.397 4.357 3.960 -0.000 0.000 0.282 124 G HA3 0.397 4.357 3.960 -0.000 0.000 0.282 124 G C 1.079 175.892 174.900 -0.145 0.000 1.350 124 G CA -0.043 45.045 45.100 -0.021 0.000 1.039 124 G HN 0.516 nan 8.290 nan 0.000 0.509 125 A N -0.564 122.204 122.820 -0.088 0.000 1.892 125 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 125 A C 1.999 179.494 177.584 -0.148 0.000 1.188 125 A CA 2.385 54.354 52.037 -0.112 0.000 0.631 125 A CB -0.554 18.411 19.000 -0.058 0.000 0.822 125 A HN 0.549 nan 8.150 nan 0.000 0.447 126 D N -0.180 120.152 120.400 -0.112 0.000 2.117 126 D HA -0.015 4.625 4.640 -0.000 0.000 0.198 126 D C 2.286 178.500 176.300 -0.143 0.000 0.982 126 D CA 1.468 55.406 54.000 -0.104 0.000 0.828 126 D CB -0.490 40.273 40.800 -0.061 0.000 0.967 126 D HN 0.434 nan 8.370 nan 0.000 0.464 127 A N 0.931 123.650 122.820 -0.168 0.000 1.902 127 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 127 A C 2.154 179.500 177.584 -0.396 0.000 1.181 127 A CA 1.790 53.718 52.037 -0.182 0.000 0.623 127 A CB -0.719 18.232 19.000 -0.081 0.000 0.818 127 A HN 0.237 nan 8.150 nan 0.000 0.443 128 Q N -0.671 118.695 119.800 -0.722 0.000 2.119 128 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 128 Q C 2.013 177.855 176.000 -0.264 0.000 0.972 128 Q CA 1.467 56.821 55.803 -0.748 0.000 0.847 128 Q CB -0.489 27.822 28.738 -0.712 0.000 0.903 128 Q HN 0.584 nan 8.270 nan 0.000 0.433 129 G N 0.322 109.000 108.800 -0.204 0.000 2.421 129 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 129 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 129 G C 1.442 176.272 174.900 -0.117 0.000 1.171 129 G CA 0.852 45.877 45.100 -0.125 0.000 0.775 129 G HN 0.491 nan 8.290 nan 0.000 0.543 130 A N 0.388 123.128 122.820 -0.133 0.000 1.883 130 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 130 A C 2.347 179.853 177.584 -0.130 0.000 1.186 130 A CA 2.428 54.373 52.037 -0.154 0.000 0.624 130 A CB -0.446 18.473 19.000 -0.136 0.000 0.822 130 A HN 0.386 nan 8.150 nan 0.000 0.444 131 M N 0.549 120.130 119.600 -0.032 0.000 2.108 131 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 131 M C 1.691 178.024 176.300 0.055 0.000 1.066 131 M CA 2.311 57.657 55.300 0.075 0.000 1.107 131 M CB -0.877 31.895 32.600 0.287 0.000 1.356 131 M HN 0.564 nan 8.290 nan 0.000 0.406 132 N N -0.174 118.545 118.700 0.032 0.000 2.142 132 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 132 N C 1.737 177.250 175.510 0.005 0.000 1.023 132 N CA 1.700 54.773 53.050 0.038 0.000 0.852 132 N CB -0.222 38.278 38.487 0.022 0.000 0.998 132 N HN 0.454 nan 8.380 nan 0.000 0.424 133 K N -0.457 119.912 120.400 -0.052 0.000 2.097 133 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 133 K C 1.820 178.371 176.600 -0.082 0.000 1.049 133 K CA 1.172 57.411 56.287 -0.080 0.000 0.933 133 K CB -0.221 32.193 32.500 -0.143 0.000 0.717 133 K HN 0.300 nan 8.250 nan 0.000 0.442 134 A N 0.992 123.739 122.820 -0.121 0.000 1.873 134 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 134 A C 2.043 179.686 177.584 0.098 0.000 1.186 134 A CA 1.160 53.148 52.037 -0.081 0.000 0.616 134 A CB -0.550 18.365 19.000 -0.142 0.000 0.823 134 A HN 0.269 nan 8.150 nan 0.000 0.442 135 L N -0.676 120.609 121.223 0.104 0.000 2.141 135 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 135 L C 2.536 179.531 176.870 0.207 0.000 1.094 135 L CA 1.304 56.263 54.840 0.199 0.000 0.763 135 L CB -0.563 41.601 42.059 0.175 0.000 0.908 135 L HN 0.469 nan 8.230 nan 0.000 0.437 136 E N 0.172 120.438 120.200 0.111 0.000 2.051 136 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 136 E C 2.143 178.782 176.600 0.064 0.000 0.991 136 E CA 1.178 57.617 56.400 0.064 0.000 0.799 136 E CB -0.190 29.527 29.700 0.030 0.000 0.748 136 E HN 0.268 nan 8.360 nan 0.000 0.449 137 L N 0.843 122.126 121.223 0.099 0.000 1.990 137 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 137 L C 2.219 179.190 176.870 0.169 0.000 1.072 137 L CA 1.679 56.603 54.840 0.140 0.000 0.755 137 L CB -0.585 41.598 42.059 0.207 0.000 0.889 137 L HN 0.110 nan 8.230 nan 0.000 0.432 138 F N 0.549 120.526 119.950 0.045 0.000 2.065 138 F HA -0.250 4.278 4.527 0.001 0.000 0.298 138 F C 2.561 178.310 175.800 -0.086 0.000 1.112 138 F CA 1.974 59.931 58.000 -0.070 0.000 1.212 138 F CB -0.513 38.446 39.000 -0.069 0.000 0.975 138 F HN 0.032 nan 8.300 nan 0.000 0.476 139 R N 0.301 120.602 120.500 -0.333 0.000 2.081 139 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 139 R C 2.425 178.533 176.300 -0.321 0.000 1.131 139 R CA 1.433 57.276 56.100 -0.427 0.000 0.960 139 R CB -0.637 29.560 30.300 -0.171 0.000 0.856 139 R HN 0.240 nan 8.270 nan 0.000 0.436 140 K N 1.337 121.638 120.400 -0.165 0.000 2.057 140 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 140 K C 1.182 177.711 176.600 -0.117 0.000 1.049 140 K CA 1.779 58.000 56.287 -0.110 0.000 0.931 140 K CB -0.124 32.353 32.500 -0.039 0.000 0.714 140 K HN 0.056 nan 8.250 nan 0.000 0.440 141 D N 0.860 121.196 120.400 -0.107 0.000 2.123 141 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 141 D C 2.026 178.225 176.300 -0.169 0.000 0.976 141 D CA 0.564 54.524 54.000 -0.066 0.000 0.831 141 D CB -0.058 40.788 40.800 0.076 0.000 0.974 141 D HN 0.140 nan 8.370 nan 0.000 0.469 142 I N 1.382 121.729 120.570 -0.371 0.000 2.226 142 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 142 I C 2.407 178.261 176.117 -0.440 0.000 1.100 142 I CA 0.730 61.759 61.300 -0.452 0.000 1.374 142 I CB -1.136 36.396 38.000 -0.780 0.000 1.057 142 I HN -0.119 nan 8.210 nan 0.000 0.413 143 A N 0.963 123.527 122.820 -0.426 0.000 1.851 143 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 143 A C 2.595 180.120 177.584 -0.099 0.000 1.195 143 A CA 2.343 54.194 52.037 -0.309 0.000 0.622 143 A CB -1.023 17.841 19.000 -0.227 0.000 0.831 143 A HN 0.416 nan 8.150 nan 0.000 0.444 144 A N -0.770 122.005 122.820 -0.074 0.000 1.948 144 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 144 A C 2.069 179.674 177.584 0.035 0.000 1.177 144 A CA 2.482 54.513 52.037 -0.011 0.000 0.636 144 A CB -0.406 18.588 19.000 -0.009 0.000 0.815 144 A HN 0.414 nan 8.150 nan 0.000 0.449 145 K N -1.435 118.989 120.400 0.040 0.000 2.062 145 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 145 K C 1.726 178.455 176.600 0.215 0.000 1.051 145 K CA 1.058 57.408 56.287 0.104 0.000 0.941 145 K CB -0.548 32.007 32.500 0.092 0.000 0.719 145 K HN 0.527 nan 8.250 nan 0.000 0.440 146 Y N 1.506 121.825 120.300 0.032 0.000 2.128 146 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 146 Y C 1.956 177.907 175.900 0.084 0.000 1.154 146 Y CA 1.131 59.289 58.100 0.097 0.000 1.149 146 Y CB -0.260 38.288 38.460 0.146 0.000 0.976 146 Y HN -0.037 nan 8.280 nan 0.000 0.505 147 K N 0.567 121.094 120.400 0.212 0.000 2.074 147 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 147 K C 1.836 178.483 176.600 0.079 0.000 1.048 147 K CA 1.780 58.131 56.287 0.107 0.000 0.926 147 K CB -0.374 32.162 32.500 0.061 0.000 0.713 147 K HN 0.523 nan 8.250 nan 0.000 0.444 148 E N 0.332 120.578 120.200 0.078 0.000 2.204 148 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 148 E C 1.717 178.346 176.600 0.048 0.000 0.989 148 E CA 0.518 56.950 56.400 0.054 0.000 0.824 148 E CB 0.015 29.744 29.700 0.050 0.000 0.756 148 E HN 0.221 nan 8.360 nan 0.000 0.477 149 L N -0.435 120.825 121.223 0.061 0.000 2.591 149 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 149 L C 1.195 178.082 176.870 0.028 0.000 1.133 149 L CA 0.249 55.107 54.840 0.029 0.000 0.880 149 L CB 0.088 42.149 42.059 0.005 0.000 1.033 149 L HN 0.246 nan 8.230 nan 0.000 0.450 150 G N -0.504 108.329 108.800 0.054 0.000 2.137 150 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.237 150 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.237 150 G C 0.223 175.180 174.900 0.095 0.000 1.002 150 G CA 0.559 45.690 45.100 0.052 0.000 0.702 150 G HN 0.373 nan 8.290 nan 0.000 0.515 151 Y N -0.152 120.109 120.300 -0.064 0.000 2.583 151 Y HA 0.371 4.923 4.550 0.003 0.000 0.270 151 Y C 1.467 177.353 175.900 -0.025 0.000 1.113 151 Y CA 1.498 59.538 58.100 -0.100 0.000 1.307 151 Y CB 0.123 38.428 38.460 -0.257 0.000 1.369 151 Y HN 0.478 nan 8.280 nan 0.000 0.506 152 Q N 1.876 121.723 119.800 0.079 0.000 2.439 152 Q HA -0.119 4.220 4.340 -0.000 0.000 0.325 152 Q C -0.239 175.567 176.000 -0.322 0.000 1.372 152 Q CA 0.648 56.457 55.803 0.011 0.000 0.909 152 Q CB -1.606 27.122 28.738 -0.017 0.000 1.167 152 Q HN 0.725 nan 8.270 nan 0.000 0.418 153 G N 0.000 108.338 108.800 -0.770 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.516 45.100 -0.973 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925