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 2cgf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKKHSEFV DATA SEQUENCE AYPIQLVVTK EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 S N 1.167 116.887 115.700 0.033 0.000 2.585 3 S HA 0.394 4.861 4.470 -0.006 0.000 0.273 3 S C 0.095 174.693 174.600 -0.003 0.000 1.339 3 S CA -0.138 58.087 58.200 0.042 0.000 1.028 3 S CB 0.697 63.908 63.200 0.018 0.000 0.906 3 S HN 0.652 nan 8.310 nan 0.000 0.528 4 E N 0.689 120.890 120.200 0.002 0.000 2.195 4 E HA 0.384 4.731 4.350 -0.006 0.000 0.271 4 E C -0.898 175.487 176.600 -0.359 0.000 0.923 4 E CA -0.538 55.744 56.400 -0.196 0.000 0.790 4 E CB 1.645 31.242 29.700 -0.172 0.000 1.155 4 E HN 0.423 nan 8.360 nan 0.000 0.402 5 T N 2.755 116.956 114.554 -0.589 0.000 2.824 5 T HA 0.513 4.860 4.350 -0.006 0.000 0.280 5 T C -0.879 173.232 174.700 -0.981 0.000 0.995 5 T CA -0.431 61.327 62.100 -0.569 0.000 1.009 5 T CB 0.269 68.935 68.868 -0.336 0.000 0.955 5 T HN 0.201 nan 8.240 nan 0.000 0.452 6 F N 0.576 120.109 119.950 -0.695 0.000 2.593 6 F HA 0.463 4.987 4.527 -0.006 0.000 0.320 6 F C 0.656 175.954 175.800 -0.837 0.000 1.060 6 F CA -1.227 56.273 58.000 -0.834 0.000 0.940 6 F CB 1.492 39.797 39.000 -1.159 0.000 1.268 6 F HN 0.390 nan 8.300 nan 0.000 0.475 7 E N 1.092 121.138 120.200 -0.257 0.000 2.249 7 E HA 0.312 4.658 4.350 -0.006 0.000 0.280 7 E C -1.142 175.507 176.600 0.082 0.000 1.016 7 E CA -0.636 55.717 56.400 -0.078 0.000 0.830 7 E CB 1.148 30.858 29.700 0.017 0.000 1.081 7 E HN 0.326 nan 8.360 nan 0.000 0.395 8 F N 1.982 122.102 119.950 0.283 0.000 2.506 8 F HA -0.032 4.492 4.527 -0.006 0.000 0.351 8 F C 1.372 177.295 175.800 0.205 0.000 1.136 8 F CA -0.090 58.132 58.000 0.371 0.000 1.298 8 F CB 0.510 39.699 39.000 0.314 0.000 1.145 8 F HN 0.176 nan 8.300 nan 0.000 0.593 9 Q N 2.020 122.049 119.800 0.382 0.000 2.308 9 Q HA -0.044 4.293 4.340 -0.006 0.000 0.313 9 Q C 1.104 177.221 176.000 0.196 0.000 1.075 9 Q CA 0.528 56.470 55.803 0.232 0.000 0.995 9 Q CB 0.548 29.398 28.738 0.187 0.000 1.107 9 Q HN 0.883 nan 8.270 nan 0.000 0.380 10 A N 4.074 126.969 122.820 0.124 0.000 1.978 10 A HA -0.236 4.081 4.320 -0.006 0.000 0.220 10 A C 1.714 179.313 177.584 0.024 0.000 1.170 10 A CA 1.755 53.837 52.037 0.074 0.000 0.636 10 A CB -0.064 18.964 19.000 0.048 0.000 0.810 10 A HN 0.714 nan 8.150 nan 0.000 0.448 11 E N -0.128 120.085 120.200 0.021 0.000 2.204 11 E HA -0.056 4.291 4.350 -0.006 0.000 0.194 11 E C 1.721 178.278 176.600 -0.071 0.000 0.989 11 E CA 0.906 57.295 56.400 -0.019 0.000 0.824 11 E CB -0.284 29.416 29.700 -0.000 0.000 0.756 11 E HN 0.745 nan 8.360 nan 0.000 0.477 12 I N 0.379 120.909 120.570 -0.067 0.000 2.252 12 I HA -0.246 3.920 4.170 -0.006 0.000 0.245 12 I C 1.991 177.912 176.117 -0.328 0.000 1.102 12 I CA 1.201 62.363 61.300 -0.231 0.000 1.385 12 I CB -0.499 37.437 38.000 -0.107 0.000 1.064 12 I HN 0.095 nan 8.210 nan 0.000 0.414 13 T N 0.442 114.863 114.554 -0.222 0.000 2.699 13 T HA -0.255 4.092 4.350 -0.006 0.000 0.268 13 T C 1.875 176.453 174.700 -0.204 0.000 1.036 13 T CA 1.504 63.457 62.100 -0.245 0.000 1.147 13 T CB -0.332 68.487 68.868 -0.083 0.000 0.862 13 T HN 0.423 nan 8.240 nan 0.000 0.446 14 Q N 0.137 119.852 119.800 -0.141 0.000 2.061 14 Q HA -0.070 4.267 4.340 -0.006 0.000 0.204 14 Q C 2.392 178.305 176.000 -0.145 0.000 0.984 14 Q CA 1.179 56.908 55.803 -0.123 0.000 0.846 14 Q CB -0.399 28.286 28.738 -0.089 0.000 0.902 14 Q HN 0.330 nan 8.270 nan 0.000 0.421 15 L N 0.309 121.434 121.223 -0.163 0.000 2.046 15 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 15 L C 2.118 178.904 176.870 -0.140 0.000 1.077 15 L CA 1.693 56.452 54.840 -0.134 0.000 0.747 15 L CB -0.254 41.734 42.059 -0.119 0.000 0.896 15 L HN 0.241 nan 8.230 nan 0.000 0.432 16 M N -1.727 117.727 119.600 -0.244 0.000 2.159 16 M HA -0.204 4.272 4.480 -0.006 0.000 0.263 16 M C 2.495 178.617 176.300 -0.295 0.000 1.063 16 M CA 1.792 56.907 55.300 -0.308 0.000 1.110 16 M CB -0.440 31.831 32.600 -0.548 0.000 1.374 16 M HN 0.392 nan 8.290 nan 0.000 0.411 17 S N 0.852 116.410 115.700 -0.237 0.000 2.356 17 S HA -0.099 4.367 4.470 -0.006 0.000 0.223 17 S C 1.806 176.336 174.600 -0.116 0.000 1.032 17 S CA 1.159 59.256 58.200 -0.172 0.000 1.005 17 S CB -0.252 62.865 63.200 -0.138 0.000 0.867 17 S HN 0.382 nan 8.310 nan 0.000 0.449 18 L N 0.837 121.998 121.223 -0.103 0.000 2.012 18 L HA -0.125 4.212 4.340 -0.006 0.000 0.210 18 L C 2.393 179.238 176.870 -0.041 0.000 1.073 18 L CA 1.479 56.272 54.840 -0.078 0.000 0.748 18 L CB -0.580 41.416 42.059 -0.104 0.000 0.891 18 L HN 0.378 nan 8.230 nan 0.000 0.431 19 I N -0.427 120.134 120.570 -0.016 0.000 2.252 19 I HA -0.309 3.858 4.170 -0.006 0.000 0.245 19 I C 2.471 178.629 176.117 0.069 0.000 1.102 19 I CA 1.361 62.693 61.300 0.055 0.000 1.385 19 I CB -0.117 37.967 38.000 0.140 0.000 1.064 19 I HN 0.214 nan 8.210 nan 0.000 0.414 20 I N 0.890 121.471 120.570 0.019 0.000 2.493 20 I HA -0.246 3.920 4.170 -0.006 0.000 0.254 20 I C 1.794 177.926 176.117 0.024 0.000 1.160 20 I CA 1.352 62.673 61.300 0.035 0.000 1.445 20 I CB -0.118 37.837 38.000 -0.076 0.000 1.086 20 I HN 0.319 nan 8.210 nan 0.000 0.433 21 N N -0.168 118.532 118.700 0.000 0.000 2.356 21 N HA -0.001 4.735 4.740 -0.006 0.000 0.178 21 N C 0.748 176.272 175.510 0.023 0.000 1.075 21 N CA 0.193 53.245 53.050 0.003 0.000 0.889 21 N CB 0.110 38.584 38.487 -0.020 0.000 0.999 21 N HN 0.176 nan 8.380 nan 0.000 0.464 22 T N 0.969 115.545 114.554 0.037 0.000 2.946 22 T HA 0.069 4.415 4.350 -0.006 0.000 0.311 22 T C 1.457 176.213 174.700 0.093 0.000 1.063 22 T CA -0.120 62.016 62.100 0.061 0.000 1.139 22 T CB 0.743 69.653 68.868 0.071 0.000 0.994 22 T HN 0.031 nan 8.240 nan 0.000 0.547 23 V N 4.224 124.191 119.914 0.089 0.000 3.577 23 V HA 0.311 4.428 4.120 -0.006 0.000 0.294 23 V C 0.631 176.796 176.094 0.118 0.000 1.317 23 V CA -0.614 61.736 62.300 0.085 0.000 1.169 23 V CB -1.905 29.948 31.823 0.050 0.000 1.011 23 V HN 0.832 nan 8.190 nan 0.000 0.426 24 Y N 2.426 122.744 120.300 0.030 0.000 2.987 24 Y HA 0.060 4.607 4.550 -0.006 0.000 0.339 24 Y C 1.843 177.775 175.900 0.053 0.000 1.272 24 Y CA 0.816 58.940 58.100 0.040 0.000 1.562 24 Y CB 1.097 39.585 38.460 0.048 0.000 1.253 24 Y HN 0.419 nan 8.280 nan 0.000 0.604 25 S N 2.378 117.770 115.700 -0.513 0.000 2.478 25 S HA -0.006 4.460 4.470 -0.006 0.000 0.222 25 S C 0.323 174.710 174.600 -0.355 0.000 1.008 25 S CA 0.375 58.379 58.200 -0.328 0.000 0.928 25 S CB -0.101 62.976 63.200 -0.206 0.000 0.781 25 S HN 0.766 nan 8.310 nan 0.000 0.518 26 N N 2.059 120.305 118.700 -0.757 0.000 3.324 26 N HA 0.259 4.995 4.740 -0.006 0.000 0.302 26 N C 0.177 175.733 175.510 0.076 0.000 1.360 26 N CA -0.078 52.798 53.050 -0.289 0.000 1.190 26 N CB 0.710 39.048 38.487 -0.247 0.000 1.462 26 N HN 0.514 nan 8.380 nan 0.000 0.532 27 K N 0.690 121.171 120.400 0.134 0.000 2.280 27 K HA -0.185 4.131 4.320 -0.006 0.000 0.202 27 K C 1.730 178.488 176.600 0.263 0.000 1.047 27 K CA 0.909 57.334 56.287 0.231 0.000 0.942 27 K CB 0.167 32.768 32.500 0.169 0.000 0.739 27 K HN 0.538 nan 8.250 nan 0.000 0.457 28 E N 1.728 122.087 120.200 0.265 0.000 2.331 28 E HA -0.215 4.132 4.350 -0.006 0.000 0.199 28 E C 1.759 178.389 176.600 0.050 0.000 1.008 28 E CA 1.201 57.735 56.400 0.223 0.000 0.843 28 E CB -0.661 29.222 29.700 0.305 0.000 0.761 28 E HN 0.504 nan 8.360 nan 0.000 0.507 29 I N -0.079 120.550 120.570 0.098 0.000 2.700 29 I HA -0.148 4.019 4.170 -0.006 0.000 0.261 29 I C 2.317 178.392 176.117 -0.069 0.000 1.219 29 I CA 0.936 62.223 61.300 -0.022 0.000 1.463 29 I CB -0.960 37.067 38.000 0.046 0.000 1.092 29 I HN 0.190 nan 8.210 nan 0.000 0.452 30 F N 0.580 120.476 119.950 -0.091 0.000 2.161 30 F HA -0.146 4.378 4.527 -0.006 0.000 0.300 30 F C 1.927 177.656 175.800 -0.117 0.000 1.089 30 F CA 1.273 59.197 58.000 -0.126 0.000 1.282 30 F CB -0.940 37.949 39.000 -0.185 0.000 1.010 30 F HN 0.163 nan 8.300 nan 0.000 0.485 31 L N 1.175 121.579 121.223 -1.365 0.000 2.072 31 L HA -0.030 4.307 4.340 -0.006 0.000 0.205 31 L C 2.824 179.451 176.870 -0.405 0.000 1.079 31 L CA 1.592 55.806 54.840 -1.044 0.000 0.752 31 L CB -1.007 40.439 42.059 -1.023 0.000 0.906 31 L HN 0.281 nan 8.230 nan 0.000 0.436 32 R N -0.563 119.766 120.500 -0.286 0.000 2.096 32 R HA -0.194 4.142 4.340 -0.006 0.000 0.240 32 R C 1.994 178.228 176.300 -0.110 0.000 1.139 32 R CA 1.755 57.772 56.100 -0.138 0.000 0.952 32 R CB -0.158 30.067 30.300 -0.124 0.000 0.854 32 R HN 0.383 nan 8.270 nan 0.000 0.436 33 E N 0.752 120.880 120.200 -0.120 0.000 2.077 33 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 33 E C 2.147 178.714 176.600 -0.054 0.000 0.989 33 E CA 1.123 57.480 56.400 -0.071 0.000 0.800 33 E CB -0.225 29.444 29.700 -0.052 0.000 0.746 33 E HN 0.455 nan 8.360 nan 0.000 0.452 34 L N 0.221 121.402 121.223 -0.070 0.000 2.109 34 L HA -0.053 4.284 4.340 -0.006 0.000 0.207 34 L C 2.542 179.384 176.870 -0.047 0.000 1.086 34 L CA 0.659 55.477 54.840 -0.037 0.000 0.760 34 L CB -0.386 41.663 42.059 -0.015 0.000 0.910 34 L HN 0.053 nan 8.230 nan 0.000 0.437 35 I N -0.544 119.987 120.570 -0.065 0.000 2.315 35 I HA -0.276 3.891 4.170 -0.006 0.000 0.248 35 I C 2.879 178.987 176.117 -0.015 0.000 1.117 35 I CA 1.282 62.561 61.300 -0.035 0.000 1.404 35 I CB -0.214 37.767 38.000 -0.031 0.000 1.071 35 I HN 0.238 nan 8.210 nan 0.000 0.419 36 S N 1.292 116.980 115.700 -0.019 0.000 2.356 36 S HA -0.193 4.273 4.470 -0.006 0.000 0.223 36 S C 1.904 176.491 174.600 -0.022 0.000 1.032 36 S CA 1.790 59.986 58.200 -0.007 0.000 1.005 36 S CB -0.282 62.910 63.200 -0.014 0.000 0.867 36 S HN 0.394 nan 8.310 nan 0.000 0.449 37 N N 2.001 120.677 118.700 -0.040 0.000 2.120 37 N HA 0.029 4.766 4.740 -0.006 0.000 0.188 37 N C 1.938 177.398 175.510 -0.084 0.000 1.024 37 N CA 1.404 54.416 53.050 -0.064 0.000 0.852 37 N CB -1.035 37.411 38.487 -0.068 0.000 1.003 37 N HN 0.549 nan 8.380 nan 0.000 0.424 38 A N 0.320 123.093 122.820 -0.078 0.000 1.865 38 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 38 A C 2.454 179.952 177.584 -0.144 0.000 1.191 38 A CA 2.169 54.137 52.037 -0.116 0.000 0.623 38 A CB -1.155 17.789 19.000 -0.094 0.000 0.826 38 A HN 0.346 nan 8.150 nan 0.000 0.444 39 S N -0.102 115.565 115.700 -0.055 0.000 2.359 39 S HA -0.234 4.232 4.470 -0.006 0.000 0.224 39 S C 1.679 176.291 174.600 0.020 0.000 1.035 39 S CA 1.951 60.175 58.200 0.039 0.000 1.018 39 S CB -0.645 62.661 63.200 0.176 0.000 0.876 39 S HN 0.562 nan 8.310 nan 0.000 0.448 40 D N 1.493 121.886 120.400 -0.011 0.000 2.123 40 D HA -0.043 4.593 4.640 -0.006 0.000 0.196 40 D C 2.224 178.480 176.300 -0.073 0.000 0.992 40 D CA 1.438 55.420 54.000 -0.030 0.000 0.833 40 D CB -0.760 40.011 40.800 -0.049 0.000 0.954 40 D HN 0.534 nan 8.370 nan 0.000 0.455 41 A N 0.289 123.037 122.820 -0.121 0.000 1.969 41 A HA -0.075 4.242 4.320 -0.006 0.000 0.218 41 A C 2.350 179.828 177.584 -0.178 0.000 1.169 41 A CA 0.736 52.685 52.037 -0.146 0.000 0.635 41 A CB -0.647 18.252 19.000 -0.169 0.000 0.810 41 A HN 0.193 nan 8.150 nan 0.000 0.445 42 L N -0.492 120.566 121.223 -0.275 0.000 2.056 42 L HA -0.175 4.161 4.340 -0.006 0.000 0.207 42 L C 2.059 178.843 176.870 -0.143 0.000 1.078 42 L CA 1.317 55.911 54.840 -0.410 0.000 0.749 42 L CB -0.574 40.831 42.059 -1.089 0.000 0.901 42 L HN 0.263 nan 8.230 nan 0.000 0.433 43 D N 0.092 120.500 120.400 0.013 0.000 2.123 43 D HA -0.178 4.459 4.640 -0.006 0.000 0.196 43 D C 2.188 178.538 176.300 0.084 0.000 0.992 43 D CA 1.070 55.147 54.000 0.129 0.000 0.833 43 D CB -0.103 40.760 40.800 0.106 0.000 0.954 43 D HN 0.192 nan 8.370 nan 0.000 0.455 44 K N 0.407 120.816 120.400 0.014 0.000 2.026 44 K HA -0.123 4.194 4.320 -0.006 0.000 0.208 44 K C 2.258 178.888 176.600 0.049 0.000 1.048 44 K CA 0.361 56.660 56.287 0.020 0.000 0.929 44 K CB -0.679 31.800 32.500 -0.034 0.000 0.713 44 K HN 0.197 nan 8.250 nan 0.000 0.439 45 I N 1.506 122.074 120.570 -0.003 0.000 2.315 45 I HA -0.202 3.965 4.170 -0.006 0.000 0.248 45 I C 2.558 178.691 176.117 0.026 0.000 1.117 45 I CA 1.238 62.534 61.300 -0.006 0.000 1.404 45 I CB -0.181 37.786 38.000 -0.056 0.000 1.071 45 I HN 0.056 nan 8.210 nan 0.000 0.419 46 R N -1.145 119.386 120.500 0.052 0.000 2.073 46 R HA -0.240 4.096 4.340 -0.006 0.000 0.234 46 R C 2.452 178.800 176.300 0.080 0.000 1.134 46 R CA 1.949 58.094 56.100 0.075 0.000 0.952 46 R CB -0.590 29.790 30.300 0.133 0.000 0.850 46 R HN 0.468 nan 8.270 nan 0.000 0.433 47 Y N 1.141 121.448 120.300 0.010 0.000 2.163 47 Y HA -0.217 4.329 4.550 -0.006 0.000 0.288 47 Y C 2.279 178.176 175.900 -0.005 0.000 1.136 47 Y CA 1.906 60.008 58.100 0.003 0.000 1.147 47 Y CB -0.027 38.433 38.460 0.001 0.000 0.987 47 Y HN -0.044 nan 8.280 nan 0.000 0.509 48 K N -0.419 120.081 120.400 0.167 0.000 2.074 48 K HA -0.189 4.127 4.320 -0.006 0.000 0.209 48 K C 1.960 178.547 176.600 -0.021 0.000 1.048 48 K CA 1.844 58.172 56.287 0.069 0.000 0.926 48 K CB -0.294 32.242 32.500 0.060 0.000 0.713 48 K HN 0.255 nan 8.250 nan 0.000 0.444 49 S N 1.040 116.724 115.700 -0.026 0.000 2.561 49 S HA 0.036 4.503 4.470 -0.006 0.000 0.225 49 S C 1.591 176.149 174.600 -0.071 0.000 0.977 49 S CA 0.275 58.453 58.200 -0.037 0.000 0.926 49 S CB -0.062 63.127 63.200 -0.018 0.000 0.769 49 S HN 0.262 nan 8.310 nan 0.000 0.533 50 L N 0.572 121.713 121.223 -0.136 0.000 2.079 50 L HA -0.088 4.249 4.340 -0.006 0.000 0.210 50 L C 1.915 178.707 176.870 -0.130 0.000 1.081 50 L CA 1.022 55.758 54.840 -0.174 0.000 0.752 50 L CB -0.263 41.591 42.059 -0.342 0.000 0.896 50 L HN 0.238 nan 8.230 nan 0.000 0.433 51 S N -2.490 113.141 115.700 -0.116 0.000 2.559 51 S HA 0.064 4.530 4.470 -0.006 0.000 0.226 51 S C 0.001 174.573 174.600 -0.046 0.000 1.000 51 S CA -0.144 58.011 58.200 -0.075 0.000 0.948 51 S CB 0.367 63.525 63.200 -0.071 0.000 0.870 51 S HN 0.248 nan 8.310 nan 0.000 0.497 52 D N 1.024 121.399 120.400 -0.042 0.000 2.823 52 D HA 0.244 4.880 4.640 -0.006 0.000 0.255 52 D C -2.328 173.959 176.300 -0.022 0.000 1.257 52 D CA -1.547 52.438 54.000 -0.025 0.000 0.803 52 D CB 1.119 41.908 40.800 -0.017 0.000 1.384 52 D HN -0.034 nan 8.370 nan 0.000 0.541 53 P HA -0.116 nan 4.420 nan 0.000 0.220 53 P C 1.448 178.742 177.300 -0.010 0.000 1.148 53 P CA 0.573 63.662 63.100 -0.018 0.000 0.803 53 P CB 0.481 32.171 31.700 -0.017 0.000 0.782 54 K N 0.108 120.503 120.400 -0.008 0.000 2.218 54 K HA -0.191 4.126 4.320 -0.006 0.000 0.205 54 K C 2.130 178.728 176.600 -0.004 0.000 1.046 54 K CA 1.115 57.399 56.287 -0.004 0.000 0.933 54 K CB -0.166 32.331 32.500 -0.004 0.000 0.728 54 K HN 0.097 nan 8.250 nan 0.000 0.454 55 Q N 0.224 120.020 119.800 -0.007 0.000 2.248 55 Q HA -0.167 4.170 4.340 -0.006 0.000 0.208 55 Q C 1.999 177.994 176.000 -0.008 0.000 0.984 55 Q CA 1.058 56.857 55.803 -0.008 0.000 0.875 55 Q CB -0.080 28.653 28.738 -0.009 0.000 0.910 55 Q HN 0.434 nan 8.270 nan 0.000 0.433 56 L N 0.174 121.394 121.223 -0.006 0.000 2.395 56 L HA -0.091 4.246 4.340 -0.006 0.000 0.218 56 L C 1.906 178.779 176.870 0.004 0.000 1.130 56 L CA 0.509 55.347 54.840 -0.002 0.000 0.826 56 L CB -0.117 41.944 42.059 0.003 0.000 0.941 56 L HN 0.198 nan 8.230 nan 0.000 0.451 57 E N -0.364 119.839 120.200 0.005 0.000 2.274 57 E HA -0.152 4.195 4.350 -0.006 0.000 0.194 57 E C 1.936 178.543 176.600 0.012 0.000 0.996 57 E CA 1.505 57.911 56.400 0.010 0.000 0.840 57 E CB 0.089 29.794 29.700 0.007 0.000 0.772 57 E HN 0.542 nan 8.360 nan 0.000 0.491 58 T N -0.999 113.560 114.554 0.008 0.000 3.035 58 T HA -0.110 4.236 4.350 -0.006 0.000 0.268 58 T C 0.762 175.474 174.700 0.019 0.000 1.109 58 T CA 0.812 62.919 62.100 0.011 0.000 1.119 58 T CB 0.147 69.017 68.868 0.004 0.000 0.900 58 T HN -0.056 nan 8.240 nan 0.000 0.503 59 E N 0.753 120.966 120.200 0.021 0.000 2.683 59 E HA 0.281 4.627 4.350 -0.006 0.000 0.389 59 E C -2.761 173.866 176.600 0.046 0.000 1.040 59 E CA -1.477 54.950 56.400 0.045 0.000 0.739 59 E CB 0.857 30.578 29.700 0.035 0.000 1.597 59 E HN -0.031 nan 8.360 nan 0.000 0.381 60 P HA 0.042 nan 4.420 nan 0.000 0.223 60 P C -0.362 176.991 177.300 0.087 0.000 1.151 60 P CA 0.529 63.662 63.100 0.055 0.000 0.787 60 P CB 0.273 32.001 31.700 0.046 0.000 0.788 61 D N 0.201 120.689 120.400 0.147 0.000 2.308 61 D HA 0.190 4.826 4.640 -0.006 0.000 0.251 61 D C 0.136 176.594 176.300 0.263 0.000 1.127 61 D CA 0.121 54.261 54.000 0.234 0.000 0.876 61 D CB 0.640 41.613 40.800 0.288 0.000 1.176 61 D HN 0.046 nan 8.370 nan 0.000 0.446 62 L N 4.268 125.615 121.223 0.207 0.000 2.276 62 L HA 0.468 4.804 4.340 -0.006 0.000 0.286 62 L C -0.525 176.434 176.870 0.148 0.000 1.024 62 L CA -0.814 54.055 54.840 0.048 0.000 0.826 62 L CB -0.203 41.912 42.059 0.093 0.000 1.211 62 L HN 0.304 nan 8.230 nan 0.000 0.422 63 F N 2.031 121.956 119.950 -0.041 0.000 2.686 63 F HA 0.743 5.267 4.527 -0.005 0.000 0.311 63 F C -1.174 174.597 175.800 -0.048 0.000 1.128 63 F CA -1.247 56.755 58.000 0.003 0.000 0.946 63 F CB 1.223 40.233 39.000 0.015 0.000 1.336 63 F HN 0.042 nan 8.300 nan 0.000 0.457 64 I N 2.193 122.880 120.570 0.194 0.000 2.474 64 I HA 0.596 4.762 4.170 -0.006 0.000 0.294 64 I C -0.640 175.632 176.117 0.259 0.000 1.005 64 I CA -0.759 60.619 61.300 0.129 0.000 1.113 64 I CB 2.139 40.177 38.000 0.064 0.000 1.289 64 I HN 0.745 nan 8.210 nan 0.000 0.436 65 R N 6.615 127.258 120.500 0.238 0.000 2.574 65 R HA 0.668 5.005 4.340 -0.006 0.000 0.288 65 R C -1.847 174.517 176.300 0.108 0.000 1.004 65 R CA -0.552 55.662 56.100 0.189 0.000 0.895 65 R CB 1.705 32.150 30.300 0.243 0.000 1.191 65 R HN 0.623 nan 8.270 nan 0.000 0.444 66 I N 3.220 123.832 120.570 0.070 0.000 2.378 66 I HA 0.323 4.490 4.170 -0.006 0.000 0.291 66 I C -0.562 175.582 176.117 0.044 0.000 0.992 66 I CA -0.594 60.739 61.300 0.055 0.000 1.154 66 I CB 2.406 40.436 38.000 0.049 0.000 1.315 66 I HN 0.547 nan 8.210 nan 0.000 0.448 67 T N 6.721 121.299 114.554 0.040 0.000 2.963 67 T HA 0.337 4.683 4.350 -0.006 0.000 0.328 67 T C -2.641 172.072 174.700 0.021 0.000 1.048 67 T CA -1.388 60.727 62.100 0.025 0.000 1.033 67 T CB 1.216 70.095 68.868 0.018 0.000 1.010 67 T HN 0.227 nan 8.240 nan 0.000 0.469 68 P HA 0.307 nan 4.420 nan 0.000 0.276 68 P C -0.641 176.663 177.300 0.006 0.000 1.230 68 P CA -0.529 62.586 63.100 0.024 0.000 0.776 68 P CB 0.645 32.366 31.700 0.035 0.000 0.888 69 K N 4.753 125.148 120.400 -0.008 0.000 2.562 69 K HA 0.256 4.572 4.320 -0.006 0.000 0.206 69 K C -2.035 174.562 176.600 -0.004 0.000 1.033 69 K CA -1.611 54.669 56.287 -0.011 0.000 1.029 69 K CB 1.231 33.713 32.500 -0.029 0.000 1.393 69 K HN 0.213 nan 8.250 nan 0.000 0.539 70 P HA -0.240 nan 4.420 nan 0.000 0.215 70 P C 1.109 178.419 177.300 0.018 0.000 1.153 70 P CA 1.097 64.205 63.100 0.013 0.000 0.853 70 P CB 0.363 32.071 31.700 0.012 0.000 0.788 71 E N -0.237 119.974 120.200 0.018 0.000 2.110 71 E HA -0.232 4.114 4.350 -0.006 0.000 0.193 71 E C 1.491 178.114 176.600 0.038 0.000 0.988 71 E CA 1.029 57.445 56.400 0.026 0.000 0.804 71 E CB -0.173 29.542 29.700 0.024 0.000 0.745 71 E HN 0.239 nan 8.360 nan 0.000 0.458 72 Q N 0.234 120.056 119.800 0.036 0.000 2.444 72 Q HA 0.074 4.410 4.340 -0.006 0.000 0.206 72 Q C -0.376 175.663 176.000 0.064 0.000 0.948 72 Q CA 0.209 56.048 55.803 0.059 0.000 0.946 72 Q CB 0.251 29.017 28.738 0.046 0.000 1.027 72 Q HN 0.101 nan 8.270 nan 0.000 0.513 73 K N -0.300 120.123 120.400 0.038 0.000 3.278 73 K HA -0.175 4.142 4.320 -0.006 0.000 0.270 73 K C -1.181 175.412 176.600 -0.012 0.000 0.955 73 K CA 0.132 56.440 56.287 0.035 0.000 0.723 73 K CB -1.894 30.647 32.500 0.070 0.000 1.382 73 K HN 0.025 nan 8.250 nan 0.000 0.461 74 V N 1.329 121.196 119.914 -0.079 0.000 2.604 74 V HA 0.486 4.603 4.120 -0.006 0.000 0.305 74 V C -0.576 175.452 176.094 -0.110 0.000 1.043 74 V CA -0.992 61.185 62.300 -0.205 0.000 0.888 74 V CB 1.835 33.442 31.823 -0.360 0.000 0.995 74 V HN 0.277 nan 8.190 nan 0.000 0.429 75 L N 4.750 125.914 121.223 -0.100 0.000 2.322 75 L HA 0.635 4.972 4.340 -0.006 0.000 0.281 75 L C -0.257 176.591 176.870 -0.036 0.000 1.014 75 L CA 0.243 55.072 54.840 -0.019 0.000 0.815 75 L CB 1.667 43.766 42.059 0.067 0.000 1.247 75 L HN 0.685 nan 8.230 nan 0.000 0.421 76 E N 4.965 125.159 120.200 -0.011 0.000 2.183 76 E HA 0.512 4.859 4.350 -0.006 0.000 0.271 76 E C -1.271 175.349 176.600 0.034 0.000 0.919 76 E CA -0.596 55.803 56.400 -0.001 0.000 0.781 76 E CB 2.231 31.927 29.700 -0.007 0.000 1.140 76 E HN 0.450 nan 8.360 nan 0.000 0.402 77 I N 2.747 123.340 120.570 0.038 0.000 2.411 77 I HA 0.304 4.471 4.170 -0.006 0.000 0.284 77 I C -0.157 175.978 176.117 0.030 0.000 1.012 77 I CA -0.333 60.991 61.300 0.040 0.000 1.119 77 I CB 1.274 39.295 38.000 0.036 0.000 1.261 77 I HN 0.263 nan 8.210 nan 0.000 0.448 78 R N 4.607 125.135 120.500 0.046 0.000 2.604 78 R HA 0.691 5.027 4.340 -0.006 0.000 0.287 78 R C -1.440 174.837 176.300 -0.038 0.000 0.970 78 R CA -0.520 55.601 56.100 0.034 0.000 0.946 78 R CB 1.393 31.765 30.300 0.120 0.000 1.127 78 R HN 0.783 nan 8.270 nan 0.000 0.473 79 D N 0.219 120.522 120.400 -0.162 0.000 2.645 79 D HA 0.152 4.788 4.640 -0.006 0.000 0.228 79 D C -0.793 175.213 176.300 -0.491 0.000 1.148 79 D CA -0.859 52.927 54.000 -0.356 0.000 0.860 79 D CB 2.040 42.668 40.800 -0.286 0.000 1.548 79 D HN 0.363 nan 8.370 nan 0.000 0.460 80 S N -0.064 115.160 115.700 -0.793 0.000 2.596 80 S HA 0.466 4.933 4.470 -0.006 0.000 0.248 80 S C 0.906 175.281 174.600 -0.375 0.000 1.162 80 S CA -0.599 57.251 58.200 -0.585 0.000 1.185 80 S CB -0.333 62.408 63.200 -0.764 0.000 0.833 80 S HN 0.665 nan 8.310 nan 0.000 0.472 81 G N 1.263 109.866 108.800 -0.327 0.000 2.485 81 G HA2 0.406 4.362 3.960 -0.006 0.000 0.260 81 G HA3 0.406 4.362 3.960 -0.006 0.000 0.260 81 G C 0.740 175.537 174.900 -0.171 0.000 1.459 81 G CA -0.613 44.333 45.100 -0.256 0.000 1.060 81 G HN 0.431 nan 8.290 nan 0.000 0.546 82 I N -0.110 120.378 120.570 -0.136 0.000 2.454 82 I HA 0.126 4.293 4.170 -0.006 0.000 0.254 82 I C 1.422 177.485 176.117 -0.090 0.000 1.156 82 I CA 1.510 62.753 61.300 -0.095 0.000 1.433 82 I CB -0.543 37.412 38.000 -0.076 0.000 1.082 82 I HN 0.945 nan 8.210 nan 0.000 0.432 83 G N 0.896 109.631 108.800 -0.108 0.000 2.860 83 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.553 83 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.553 83 G C -0.515 174.329 174.900 -0.093 0.000 1.439 83 G CA -0.129 44.915 45.100 -0.093 0.000 0.879 83 G HN 0.282 nan 8.290 nan 0.000 0.545 84 M N 1.032 120.582 119.600 -0.083 0.000 2.393 84 M HA 0.458 4.935 4.480 -0.006 0.000 0.299 84 M C 0.829 177.101 176.300 -0.045 0.000 1.103 84 M CA -0.393 54.850 55.300 -0.095 0.000 0.910 84 M CB 2.503 35.007 32.600 -0.160 0.000 1.659 84 M HN 1.071 nan 8.290 nan 0.000 0.445 85 T N -1.631 112.892 114.554 -0.053 0.000 2.766 85 T HA 0.190 4.537 4.350 -0.006 0.000 0.295 85 T C 1.036 175.661 174.700 -0.125 0.000 1.024 85 T CA -0.444 61.634 62.100 -0.037 0.000 1.018 85 T CB 1.110 69.949 68.868 -0.048 0.000 1.002 85 T HN 0.857 nan 8.240 nan 0.000 0.532 86 K N 0.472 120.707 120.400 -0.274 0.000 2.044 86 K HA -0.185 4.131 4.320 -0.006 0.000 0.210 86 K C 2.456 178.873 176.600 -0.304 0.000 1.049 86 K CA 1.566 57.529 56.287 -0.540 0.000 0.927 86 K CB -0.978 30.924 32.500 -0.998 0.000 0.713 86 K HN 0.734 nan 8.250 nan 0.000 0.443 87 A N 1.148 123.836 122.820 -0.221 0.000 1.933 87 A HA -0.200 4.116 4.320 -0.006 0.000 0.218 87 A C 1.856 179.344 177.584 -0.160 0.000 1.175 87 A CA 1.844 53.780 52.037 -0.168 0.000 0.628 87 A CB -0.484 18.450 19.000 -0.110 0.000 0.814 87 A HN 0.540 nan 8.150 nan 0.000 0.444 88 E N -0.295 119.814 120.200 -0.152 0.000 2.106 88 E HA -0.113 4.234 4.350 -0.006 0.000 0.192 88 E C 1.929 178.391 176.600 -0.231 0.000 0.984 88 E CA 0.957 57.258 56.400 -0.165 0.000 0.806 88 E CB -0.257 29.357 29.700 -0.143 0.000 0.750 88 E HN 0.627 nan 8.360 nan 0.000 0.458 89 L N 0.623 121.701 121.223 -0.241 0.000 2.017 89 L HA -0.215 4.122 4.340 -0.006 0.000 0.208 89 L C 2.403 179.053 176.870 -0.367 0.000 1.073 89 L CA 1.059 55.695 54.840 -0.340 0.000 0.745 89 L CB -0.361 41.590 42.059 -0.180 0.000 0.894 89 L HN 0.167 nan 8.230 nan 0.000 0.432 90 I N -0.113 120.333 120.570 -0.207 0.000 2.127 90 I HA -0.346 3.820 4.170 -0.006 0.000 0.241 90 I C 2.352 178.384 176.117 -0.142 0.000 1.075 90 I CA 1.796 63.004 61.300 -0.152 0.000 1.334 90 I CB -0.392 37.425 38.000 -0.305 0.000 1.040 90 I HN 0.344 nan 8.210 nan 0.000 0.405 91 N N 0.881 119.491 118.700 -0.150 0.000 2.109 91 N HA -0.151 4.586 4.740 -0.006 0.000 0.188 91 N C 1.606 177.040 175.510 -0.126 0.000 1.034 91 N CA 1.498 54.488 53.050 -0.100 0.000 0.846 91 N CB -0.136 38.297 38.487 -0.090 0.000 1.010 91 N HN 0.144 nan 8.380 nan 0.000 0.425 92 N N 0.032 118.607 118.700 -0.210 0.000 2.120 92 N HA -0.068 4.668 4.740 -0.006 0.000 0.188 92 N C 1.402 176.734 175.510 -0.297 0.000 1.024 92 N CA 1.057 53.957 53.050 -0.250 0.000 0.852 92 N CB -0.207 38.083 38.487 -0.328 0.000 1.003 92 N HN 0.362 nan 8.380 nan 0.000 0.424 93 L N -1.799 119.143 121.223 -0.468 0.000 2.463 93 L HA 0.303 4.640 4.340 -0.006 0.000 0.219 93 L C 1.904 178.783 176.870 0.015 0.000 1.088 93 L CA 0.508 55.028 54.840 -0.533 0.000 0.849 93 L CB 0.032 41.185 42.059 -1.509 0.000 1.012 93 L HN 0.118 nan 8.230 nan 0.000 0.468 94 G N -1.311 107.432 108.800 -0.094 0.000 3.044 94 G HA2 0.116 4.073 3.960 -0.006 0.000 0.223 94 G HA3 0.116 4.073 3.960 -0.006 0.000 0.223 94 G C 1.081 176.152 174.900 0.286 0.000 1.123 94 G CA 0.599 45.744 45.100 0.075 0.000 0.765 94 G HN 0.173 nan 8.290 nan 0.000 0.546 95 T N 0.413 115.070 114.554 0.172 0.000 3.449 95 T HA 0.071 4.418 4.350 -0.006 0.000 0.268 95 T C 2.210 176.979 174.700 0.115 0.000 0.996 95 T CA 0.419 62.608 62.100 0.148 0.000 1.125 95 T CB -0.220 68.704 68.868 0.092 0.000 1.172 95 T HN 0.235 nan 8.240 nan 0.000 0.430 96 I N 1.053 121.665 120.570 0.070 0.000 2.756 96 I HA 0.222 4.388 4.170 -0.006 0.000 0.262 96 I C 2.286 178.452 176.117 0.082 0.000 1.225 96 I CA 0.955 62.286 61.300 0.053 0.000 1.472 96 I CB -0.438 37.567 38.000 0.009 0.000 1.094 96 I HN 0.165 nan 8.210 nan 0.000 0.454 97 A N 1.752 124.652 122.820 0.133 0.000 2.172 97 A HA -0.157 4.160 4.320 -0.006 0.000 0.216 97 A C 2.424 180.077 177.584 0.114 0.000 1.154 97 A CA 1.294 53.433 52.037 0.171 0.000 0.701 97 A CB -0.601 18.594 19.000 0.325 0.000 0.789 97 A HN 0.573 nan 8.150 nan 0.000 0.465 98 K N 0.777 121.236 120.400 0.099 0.000 2.059 98 K HA -0.239 4.077 4.320 -0.006 0.000 0.212 98 K C 2.288 178.932 176.600 0.073 0.000 1.050 98 K CA 2.163 58.496 56.287 0.077 0.000 0.927 98 K CB -0.212 32.336 32.500 0.080 0.000 0.714 98 K HN 0.610 nan 8.250 nan 0.000 0.447 99 S N -0.672 115.076 115.700 0.079 0.000 2.357 99 S HA -0.032 4.435 4.470 -0.006 0.000 0.221 99 S C 2.231 176.904 174.600 0.122 0.000 1.031 99 S CA 0.960 59.210 58.200 0.084 0.000 0.982 99 S CB -0.692 62.549 63.200 0.069 0.000 0.853 99 S HN 0.468 nan 8.310 nan 0.000 0.458 100 G N 1.809 110.694 108.800 0.141 0.000 2.440 100 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.218 100 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.218 100 G C 1.770 176.801 174.900 0.220 0.000 1.154 100 G CA 1.846 47.074 45.100 0.213 0.000 0.767 100 G HN 0.751 nan 8.290 nan 0.000 0.552 101 T N -0.955 113.682 114.554 0.138 0.000 2.777 101 T HA -0.034 4.313 4.350 -0.006 0.000 0.266 101 T C 2.141 176.882 174.700 0.068 0.000 1.040 101 T CA 1.690 63.852 62.100 0.102 0.000 1.141 101 T CB -0.216 68.647 68.868 -0.009 0.000 0.868 101 T HN 0.351 nan 8.240 nan 0.000 0.444 102 K N 1.390 121.823 120.400 0.056 0.000 2.002 102 K HA 0.015 4.332 4.320 -0.006 0.000 0.209 102 K C 2.700 179.317 176.600 0.028 0.000 1.048 102 K CA 1.260 57.563 56.287 0.027 0.000 0.930 102 K CB -0.684 31.837 32.500 0.036 0.000 0.714 102 K HN 0.412 nan 8.250 nan 0.000 0.438 103 A N 0.815 123.697 122.820 0.104 0.000 1.908 103 A HA -0.195 4.122 4.320 -0.006 0.000 0.218 103 A C 2.007 179.556 177.584 -0.057 0.000 1.181 103 A CA 1.471 53.606 52.037 0.163 0.000 0.627 103 A CB -0.837 18.395 19.000 0.386 0.000 0.818 103 A HN 0.512 nan 8.150 nan 0.000 0.445 104 F N 0.257 119.936 119.950 -0.452 0.000 2.134 104 F HA -0.136 4.387 4.527 -0.006 0.000 0.299 104 F C 2.303 177.794 175.800 -0.515 0.000 1.097 104 F CA 1.775 59.195 58.000 -0.966 0.000 1.264 104 F CB -0.447 38.151 39.000 -0.670 0.000 1.001 104 F HN 0.156 nan 8.300 nan 0.000 0.479 105 M N -0.205 119.161 119.600 -0.390 0.000 2.159 105 M HA -0.222 4.255 4.480 -0.006 0.000 0.263 105 M C 2.041 178.154 176.300 -0.311 0.000 1.063 105 M CA 1.844 56.908 55.300 -0.394 0.000 1.110 105 M CB -0.549 31.924 32.600 -0.213 0.000 1.374 105 M HN 0.171 nan 8.290 nan 0.000 0.411 106 E N 0.470 120.545 120.200 -0.209 0.000 2.051 106 E HA -0.176 4.170 4.350 -0.006 0.000 0.192 106 E C 2.120 178.628 176.600 -0.153 0.000 0.991 106 E CA 1.380 57.700 56.400 -0.134 0.000 0.799 106 E CB -0.218 29.451 29.700 -0.052 0.000 0.748 106 E HN 0.510 nan 8.360 nan 0.000 0.449 107 A N 1.261 123.962 122.820 -0.198 0.000 1.892 107 A HA -0.227 4.090 4.320 -0.006 0.000 0.218 107 A C 2.228 179.667 177.584 -0.242 0.000 1.188 107 A CA 1.403 53.342 52.037 -0.163 0.000 0.631 107 A CB -0.874 18.032 19.000 -0.157 0.000 0.822 107 A HN 0.166 nan 8.150 nan 0.000 0.447 108 L N -0.672 120.274 121.223 -0.461 0.000 2.042 108 L HA -0.197 4.140 4.340 -0.006 0.000 0.210 108 L C 2.874 179.599 176.870 -0.241 0.000 1.076 108 L CA 1.523 56.106 54.840 -0.429 0.000 0.749 108 L CB -0.496 41.179 42.059 -0.641 0.000 0.893 108 L HN 0.352 nan 8.230 nan 0.000 0.432 109 S N -0.460 115.116 115.700 -0.208 0.000 2.402 109 S HA -0.205 4.262 4.470 -0.006 0.000 0.233 109 S C 1.951 176.500 174.600 -0.085 0.000 1.030 109 S CA 1.367 59.490 58.200 -0.127 0.000 1.003 109 S CB -0.194 62.942 63.200 -0.107 0.000 0.813 109 S HN 0.532 nan 8.310 nan 0.000 0.477 110 A N -0.392 122.382 122.820 -0.078 0.000 2.178 110 A HA 0.494 4.811 4.320 -0.006 0.000 0.211 110 A C 1.520 179.087 177.584 -0.029 0.000 1.157 110 A CA 0.965 52.978 52.037 -0.039 0.000 0.780 110 A CB -0.275 18.712 19.000 -0.020 0.000 0.828 110 A HN 0.882 nan 8.150 nan 0.000 0.476 111 G N -2.169 106.603 108.800 -0.048 0.000 2.151 111 G HA2 0.241 4.198 3.960 -0.006 0.000 0.140 111 G HA3 0.241 4.198 3.960 -0.006 0.000 0.140 111 G C 0.302 175.195 174.900 -0.011 0.000 1.020 111 G CA -0.013 45.071 45.100 -0.026 0.000 0.688 111 G HN 1.377 nan 8.290 nan 0.000 0.500 112 A N 0.085 122.886 122.820 -0.031 0.000 2.531 112 A HA 0.492 4.809 4.320 -0.006 0.000 0.236 112 A C 0.427 178.019 177.584 0.014 0.000 1.062 112 A CA 0.885 52.933 52.037 0.018 0.000 0.760 112 A CB 0.149 19.168 19.000 0.032 0.000 0.995 112 A HN 0.601 nan 8.150 nan 0.000 0.501 113 D N 1.447 121.897 120.400 0.083 0.000 2.455 113 D HA 0.206 4.842 4.640 -0.006 0.000 0.241 113 D C 1.228 177.553 176.300 0.041 0.000 1.138 113 D CA 0.096 54.150 54.000 0.090 0.000 0.877 113 D CB 0.771 41.663 40.800 0.154 0.000 1.187 113 D HN 0.170 nan 8.370 nan 0.000 0.451 114 V N 2.877 122.658 119.914 -0.220 0.000 2.453 114 V HA -0.289 3.828 4.120 -0.006 0.000 0.252 114 V C 2.304 178.361 176.094 -0.062 0.000 1.068 114 V CA 2.141 64.277 62.300 -0.272 0.000 1.070 114 V CB -0.796 30.387 31.823 -1.066 0.000 0.664 114 V HN 0.787 nan 8.190 nan 0.000 0.461 115 S N -0.681 114.986 115.700 -0.056 0.000 2.469 115 S HA -0.161 4.306 4.470 -0.006 0.000 0.238 115 S C 1.730 176.357 174.600 0.045 0.000 0.998 115 S CA 1.333 59.556 58.200 0.038 0.000 0.957 115 S CB -0.597 62.669 63.200 0.109 0.000 0.764 115 S HN 0.586 nan 8.310 nan 0.000 0.514 116 M N 0.633 120.310 119.600 0.128 0.000 2.630 116 M HA 0.171 4.648 4.480 -0.006 0.000 0.254 116 M C 1.885 178.186 176.300 0.002 0.000 1.092 116 M CA 0.516 55.918 55.300 0.169 0.000 1.087 116 M CB -0.509 32.316 32.600 0.376 0.000 1.453 116 M HN 0.422 nan 8.290 nan 0.000 0.509 117 I N 0.325 120.702 120.570 -0.321 0.000 2.194 117 I HA -0.250 3.917 4.170 -0.006 0.000 0.246 117 I C 2.086 177.977 176.117 -0.378 0.000 1.093 117 I CA 1.718 62.476 61.300 -0.904 0.000 1.355 117 I CB -0.194 37.438 38.000 -0.614 0.000 1.046 117 I HN 0.306 nan 8.210 nan 0.000 0.413 118 G N -0.728 107.971 108.800 -0.169 0.000 2.598 118 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.215 118 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.215 118 G C 1.434 176.291 174.900 -0.072 0.000 1.131 118 G CA 0.142 45.187 45.100 -0.091 0.000 0.785 118 G HN 0.491 nan 8.290 nan 0.000 0.539 119 Q N -0.860 118.901 119.800 -0.065 0.000 2.369 119 Q HA 0.078 4.414 4.340 -0.006 0.000 0.206 119 Q C 1.232 177.067 176.000 -0.276 0.000 0.963 119 Q CA 0.513 56.232 55.803 -0.140 0.000 0.894 119 Q CB -0.037 28.617 28.738 -0.139 0.000 0.965 119 Q HN 0.586 nan 8.270 nan 0.000 0.475 120 F N -0.950 118.906 119.950 -0.157 0.000 2.765 120 F HA 0.244 4.767 4.527 -0.006 0.000 0.302 120 F C 1.412 177.164 175.800 -0.080 0.000 1.111 120 F CA 0.518 58.454 58.000 -0.107 0.000 1.359 120 F CB 0.678 39.605 39.000 -0.122 0.000 1.097 120 F HN 0.071 nan 8.300 nan 0.000 0.577 121 G N 0.689 109.503 108.800 0.022 0.000 2.147 121 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.244 121 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.244 121 G C 0.522 175.460 174.900 0.062 0.000 1.005 121 G CA 0.475 45.585 45.100 0.016 0.000 0.713 121 G HN 0.661 nan 8.290 nan 0.000 0.515 122 V N -3.015 116.940 119.914 0.069 0.000 3.078 122 V HA 0.696 4.812 4.120 -0.006 0.000 0.344 122 V C 1.813 178.006 176.094 0.167 0.000 1.409 122 V CA 1.020 63.443 62.300 0.205 0.000 1.146 122 V CB 0.098 32.076 31.823 0.258 0.000 1.126 122 V HN 0.857 nan 8.190 nan 0.000 0.513 123 G N 0.666 109.484 108.800 0.031 0.000 2.479 123 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.220 123 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.220 123 G C 1.107 176.014 174.900 0.011 0.000 1.115 123 G CA 1.194 46.290 45.100 -0.008 0.000 0.757 123 G HN 0.619 nan 8.290 nan 0.000 0.560 124 F N 1.257 121.093 119.950 -0.189 0.000 2.115 124 F HA -0.226 4.298 4.527 -0.006 0.000 0.300 124 F C 2.175 177.777 175.800 -0.329 0.000 1.092 124 F CA 1.371 59.161 58.000 -0.351 0.000 1.245 124 F CB -0.336 38.297 39.000 -0.612 0.000 0.995 124 F HN 0.276 nan 8.300 nan 0.000 0.481 125 Y N 0.196 120.439 120.300 -0.095 0.000 2.571 125 Y HA -0.064 4.483 4.550 -0.005 0.000 0.294 125 Y C 2.751 178.628 175.900 -0.038 0.000 1.141 125 Y CA 0.733 58.773 58.100 -0.100 0.000 1.308 125 Y CB -0.966 37.577 38.460 0.138 0.000 1.002 125 Y HN 0.225 nan 8.280 nan 0.000 0.551 126 S N 0.785 116.506 115.700 0.036 0.000 2.500 126 S HA -0.186 4.281 4.470 -0.006 0.000 0.239 126 S C 1.832 176.421 174.600 -0.019 0.000 0.989 126 S CA 1.154 59.386 58.200 0.053 0.000 0.951 126 S CB -0.979 62.254 63.200 0.055 0.000 0.759 126 S HN 0.566 nan 8.310 nan 0.000 0.523 127 L N -1.618 119.472 121.223 -0.221 0.000 2.187 127 L HA 0.229 4.566 4.340 -0.006 0.000 0.213 127 L C 1.890 178.495 176.870 -0.442 0.000 1.100 127 L CA 1.411 56.021 54.840 -0.383 0.000 0.765 127 L CB -1.479 40.231 42.059 -0.581 0.000 0.904 127 L HN 0.201 nan 8.230 nan 0.000 0.437 128 F N -0.248 119.623 119.950 -0.131 0.000 2.699 128 F HA 0.066 4.590 4.527 -0.005 0.000 0.298 128 F C 2.018 177.776 175.800 -0.069 0.000 1.154 128 F CA 0.349 58.300 58.000 -0.082 0.000 1.457 128 F CB -0.328 38.650 39.000 -0.037 0.000 1.106 128 F HN 0.074 nan 8.300 nan 0.000 0.585 129 L N -0.364 120.891 121.223 0.055 0.000 2.131 129 L HA -0.176 4.161 4.340 -0.006 0.000 0.210 129 L C 2.078 178.910 176.870 -0.063 0.000 1.092 129 L CA 1.200 56.061 54.840 0.035 0.000 0.759 129 L CB -0.597 41.508 42.059 0.076 0.000 0.903 129 L HN 0.205 nan 8.230 nan 0.000 0.435 130 V N -5.240 114.523 119.914 -0.253 0.000 3.556 130 V HA 0.557 4.673 4.120 -0.006 0.000 0.287 130 V C 0.551 176.518 176.094 -0.211 0.000 1.422 130 V CA 0.031 62.140 62.300 -0.318 0.000 1.038 130 V CB 0.036 31.371 31.823 -0.814 0.000 0.850 130 V HN 0.127 nan 8.190 nan 0.000 0.437 131 A N 1.453 124.175 122.820 -0.165 0.000 2.435 131 A HA 0.742 5.059 4.320 -0.006 0.000 0.304 131 A C -0.041 177.619 177.584 0.127 0.000 1.064 131 A CA 0.216 52.215 52.037 -0.064 0.000 0.727 131 A CB 1.702 20.592 19.000 -0.183 0.000 1.284 131 A HN 0.371 nan 8.150 nan 0.000 0.415 132 D N 0.115 120.624 120.400 0.182 0.000 2.398 132 D HA 0.194 4.830 4.640 -0.006 0.000 0.210 132 D C 0.436 176.934 176.300 0.331 0.000 1.094 132 D CA 0.136 54.294 54.000 0.264 0.000 0.839 132 D CB 0.323 41.209 40.800 0.144 0.000 0.963 132 D HN 0.458 nan 8.370 nan 0.000 0.506 133 R N -0.471 120.218 120.500 0.315 0.000 2.594 133 R HA 0.577 4.914 4.340 -0.006 0.000 0.265 133 R C -2.416 174.088 176.300 0.340 0.000 1.070 133 R CA -0.869 55.411 56.100 0.300 0.000 0.909 133 R CB 2.416 32.761 30.300 0.074 0.000 1.243 133 R HN -0.040 nan 8.270 nan 0.000 0.455 134 V N 3.386 123.503 119.914 0.339 0.000 2.808 134 V HA 0.442 4.558 4.120 -0.006 0.000 0.308 134 V C -1.524 174.839 176.094 0.449 0.000 1.099 134 V CA -0.461 62.050 62.300 0.350 0.000 0.920 134 V CB 2.366 34.271 31.823 0.138 0.000 1.014 134 V HN 0.828 nan 8.190 nan 0.000 0.425 135 Q N 4.217 124.294 119.800 0.462 0.000 2.322 135 Q HA 0.617 4.954 4.340 -0.006 0.000 0.265 135 Q C -1.204 175.023 176.000 0.380 0.000 0.985 135 Q CA -0.636 55.424 55.803 0.429 0.000 0.849 135 Q CB 2.488 31.463 28.738 0.395 0.000 1.274 135 Q HN 0.636 nan 8.270 nan 0.000 0.449 136 V N 5.178 125.369 119.914 0.461 0.000 2.333 136 V HA 0.345 4.461 4.120 -0.006 0.000 0.274 136 V C -0.216 176.009 176.094 0.218 0.000 1.028 136 V CA -0.367 62.094 62.300 0.269 0.000 0.851 136 V CB 0.602 32.491 31.823 0.110 0.000 1.000 136 V HN 0.650 nan 8.190 nan 0.000 0.456 137 I N 4.253 124.911 120.570 0.146 0.000 2.321 137 I HA 0.518 4.685 4.170 -0.006 0.000 0.291 137 I C 0.253 176.414 176.117 0.073 0.000 0.998 137 I CA 0.277 61.653 61.300 0.127 0.000 1.227 137 I CB 1.615 39.680 38.000 0.108 0.000 1.368 137 I HN 0.575 nan 8.210 nan 0.000 0.466 138 S N 5.128 120.877 115.700 0.083 0.000 2.541 138 S HA 0.620 5.087 4.470 -0.006 0.000 0.280 138 S C -1.039 173.595 174.600 0.057 0.000 1.112 138 S CA -0.688 57.535 58.200 0.037 0.000 0.925 138 S CB 1.421 64.617 63.200 -0.006 0.000 1.067 138 S HN 0.498 nan 8.310 nan 0.000 0.479 139 K N 2.154 122.566 120.400 0.021 0.000 2.535 139 K HA 0.551 4.868 4.320 -0.006 0.000 0.253 139 K C -0.724 175.877 176.600 0.002 0.000 0.953 139 K CA -0.309 55.993 56.287 0.025 0.000 0.863 139 K CB 1.542 34.052 32.500 0.015 0.000 1.111 139 K HN 0.478 nan 8.250 nan 0.000 0.431 140 S N 3.143 118.852 115.700 0.015 0.000 2.617 140 S HA 0.297 4.764 4.470 -0.006 0.000 0.283 140 S C 0.614 175.217 174.600 0.006 0.000 1.189 140 S CA -0.555 57.643 58.200 -0.004 0.000 1.036 140 S CB 0.737 63.933 63.200 -0.006 0.000 1.014 140 S HN 0.641 nan 8.310 nan 0.000 0.522 141 N N 2.355 121.053 118.700 -0.004 0.000 2.348 141 N HA -0.080 4.657 4.740 -0.006 0.000 0.185 141 N C 0.410 175.926 175.510 0.010 0.000 1.019 141 N CA 1.075 54.126 53.050 0.002 0.000 0.880 141 N CB -0.207 38.278 38.487 -0.004 0.000 0.965 141 N HN 0.616 nan 8.380 nan 0.000 0.437 142 D N -0.465 119.942 120.400 0.011 0.000 2.339 142 D HA 0.066 4.702 4.640 -0.006 0.000 0.217 142 D C -0.073 176.249 176.300 0.036 0.000 1.050 142 D CA 0.472 54.482 54.000 0.017 0.000 0.856 142 D CB 0.535 41.338 40.800 0.005 0.000 0.922 142 D HN 0.147 nan 8.370 nan 0.000 0.518 143 D N -0.403 120.031 120.400 0.057 0.000 2.626 143 D HA 0.120 4.757 4.640 -0.006 0.000 0.278 143 D C -0.361 176.008 176.300 0.114 0.000 1.211 143 D CA -0.454 53.611 54.000 0.108 0.000 0.903 143 D CB 1.684 42.574 40.800 0.149 0.000 1.408 143 D HN -0.342 nan 8.370 nan 0.000 0.454 144 E N 0.275 120.567 120.200 0.153 0.000 2.410 144 E HA 0.056 4.403 4.350 -0.006 0.000 0.255 144 E C -0.067 176.556 176.600 0.038 0.000 1.194 144 E CA -0.102 56.319 56.400 0.036 0.000 0.955 144 E CB 0.266 29.905 29.700 -0.102 0.000 0.988 144 E HN 0.330 nan 8.360 nan 0.000 0.461 145 Q N 0.437 120.193 119.800 -0.074 0.000 2.313 145 Q HA 0.146 4.482 4.340 -0.006 0.000 0.266 145 Q C -1.369 174.509 176.000 -0.204 0.000 0.989 145 Q CA 0.273 56.047 55.803 -0.048 0.000 0.890 145 Q CB 0.297 29.013 28.738 -0.038 0.000 1.200 145 Q HN 0.349 nan 8.270 nan 0.000 0.396 146 Y N 2.488 122.824 120.300 0.059 0.000 2.545 146 Y HA 0.499 5.046 4.550 -0.006 0.000 0.348 146 Y C -0.541 175.431 175.900 0.120 0.000 1.002 146 Y CA -0.921 57.233 58.100 0.091 0.000 1.039 146 Y CB 1.680 40.197 38.460 0.095 0.000 1.271 146 Y HN 0.475 nan 8.280 nan 0.000 0.467 147 I N 1.797 122.568 120.570 0.335 0.000 2.382 147 I HA 0.194 4.361 4.170 -0.006 0.000 0.286 147 I C -1.240 175.108 176.117 0.386 0.000 1.002 147 I CA -0.477 61.004 61.300 0.302 0.000 1.135 147 I CB 1.099 39.232 38.000 0.222 0.000 1.288 147 I HN 0.553 nan 8.210 nan 0.000 0.448 148 W N 7.514 128.917 121.300 0.171 0.000 2.433 148 W HA 0.545 5.201 4.660 -0.006 0.000 0.315 148 W C -0.531 176.118 176.519 0.216 0.000 1.087 148 W CA -0.318 57.133 57.345 0.175 0.000 1.205 148 W CB 1.170 30.659 29.460 0.047 0.000 1.288 148 W HN 0.461 nan 8.180 nan 0.000 0.504 149 E N 4.456 124.568 120.200 -0.147 0.000 2.272 149 E HA 0.496 4.843 4.350 -0.006 0.000 0.269 149 E C -1.628 174.760 176.600 -0.353 0.000 0.877 149 E CA -0.651 55.695 56.400 -0.091 0.000 0.755 149 E CB 2.058 31.785 29.700 0.044 0.000 1.192 149 E HN 0.268 nan 8.360 nan 0.000 0.422 150 S N 2.339 117.976 115.700 -0.105 0.000 2.541 150 S HA 0.356 4.823 4.470 -0.006 0.000 0.280 150 S C -0.864 173.900 174.600 0.273 0.000 1.112 150 S CA -0.763 57.502 58.200 0.109 0.000 0.925 150 S CB 0.811 64.213 63.200 0.337 0.000 1.067 150 S HN 0.641 nan 8.310 nan 0.000 0.479 151 N N 2.372 121.190 118.700 0.197 0.000 2.338 151 N HA 0.346 5.083 4.740 -0.006 0.000 0.251 151 N C 0.578 176.073 175.510 -0.025 0.000 1.199 151 N CA 0.286 53.427 53.050 0.152 0.000 0.879 151 N CB 0.280 38.803 38.487 0.060 0.000 1.159 151 N HN 1.107 nan 8.380 nan 0.000 0.514 152 A N -1.769 120.918 122.820 -0.221 0.000 3.413 152 A HA -0.122 4.195 4.320 -0.006 0.000 0.268 152 A C 1.031 178.421 177.584 -0.322 0.000 1.128 152 A CA 1.152 52.806 52.037 -0.637 0.000 1.062 152 A CB -2.244 16.151 19.000 -1.008 0.000 1.121 152 A HN 0.784 nan 8.150 nan 0.000 0.895 153 G N -1.937 106.793 108.800 -0.117 0.000 2.653 153 G HA2 0.505 4.461 3.960 -0.006 0.000 0.265 153 G HA3 0.505 4.461 3.960 -0.006 0.000 0.265 153 G C 1.195 176.129 174.900 0.055 0.000 1.237 153 G CA 0.080 45.159 45.100 -0.035 0.000 0.946 153 G HN 1.411 nan 8.290 nan 0.000 0.522 154 G N -1.062 107.800 108.800 0.103 0.000 2.679 154 G HA2 0.261 4.218 3.960 -0.006 0.000 0.212 154 G HA3 0.261 4.218 3.960 -0.006 0.000 0.212 154 G C 0.827 175.974 174.900 0.410 0.000 1.137 154 G CA 1.227 46.461 45.100 0.224 0.000 0.787 154 G HN 1.032 nan 8.290 nan 0.000 0.534 155 S N -0.442 115.449 115.700 0.318 0.000 2.568 155 S HA 0.794 5.260 4.470 -0.006 0.000 0.293 155 S C -0.737 173.976 174.600 0.188 0.000 1.089 155 S CA -1.108 57.184 58.200 0.154 0.000 0.945 155 S CB 2.039 65.219 63.200 -0.033 0.000 1.077 155 S HN 0.452 nan 8.310 nan 0.000 0.485 156 F N -0.715 119.152 119.950 -0.138 0.000 2.611 156 F HA 0.894 5.418 4.527 -0.005 0.000 0.324 156 F C -0.230 175.454 175.800 -0.193 0.000 1.061 156 F CA -0.810 57.007 58.000 -0.305 0.000 0.954 156 F CB 1.233 39.735 39.000 -0.830 0.000 1.301 156 F HN 0.746 nan 8.300 nan 0.000 0.482 157 T N -0.426 114.124 114.554 -0.007 0.000 2.918 157 T HA 0.796 5.142 4.350 -0.006 0.000 0.286 157 T C -1.191 173.643 174.700 0.224 0.000 1.026 157 T CA -0.764 61.378 62.100 0.069 0.000 1.031 157 T CB 1.598 70.477 68.868 0.018 0.000 1.046 157 T HN 0.710 nan 8.240 nan 0.000 0.479 158 V N 2.307 122.437 119.914 0.359 0.000 2.531 158 V HA 0.663 4.780 4.120 -0.006 0.000 0.301 158 V C -0.263 176.042 176.094 0.352 0.000 1.034 158 V CA -0.686 61.851 62.300 0.395 0.000 0.865 158 V CB 1.887 33.962 31.823 0.421 0.000 0.995 158 V HN 1.196 nan 8.190 nan 0.000 0.424 159 T N 4.982 119.755 114.554 0.364 0.000 2.881 159 T HA 0.479 4.826 4.350 -0.006 0.000 0.290 159 T C -0.575 174.297 174.700 0.287 0.000 1.000 159 T CA -0.491 61.780 62.100 0.285 0.000 0.978 159 T CB 1.750 70.717 68.868 0.165 0.000 0.997 159 T HN 0.513 nan 8.240 nan 0.000 0.443 160 L N 3.194 124.503 121.223 0.144 0.000 2.540 160 L HA 0.177 4.514 4.340 -0.006 0.000 0.276 160 L C 0.182 176.952 176.870 -0.166 0.000 1.212 160 L CA 0.288 54.940 54.840 -0.313 0.000 0.893 160 L CB 0.174 42.085 42.059 -0.247 0.000 1.138 160 L HN 0.556 nan 8.230 nan 0.000 0.491 161 D N 4.802 125.069 120.400 -0.222 0.000 2.339 161 D HA 0.113 4.750 4.640 -0.006 0.000 0.241 161 D C -0.101 176.161 176.300 -0.064 0.000 1.183 161 D CA 0.184 54.138 54.000 -0.077 0.000 0.859 161 D CB 0.574 41.348 40.800 -0.043 0.000 1.067 161 D HN 0.695 nan 8.370 nan 0.000 0.484 162 E N 2.335 122.520 120.200 -0.026 0.000 2.758 162 E HA 0.070 4.417 4.350 -0.006 0.000 0.215 162 E C 1.009 177.612 176.600 0.006 0.000 0.985 162 E CA 0.034 56.425 56.400 -0.015 0.000 1.102 162 E CB 1.026 30.718 29.700 -0.015 0.000 1.042 162 E HN 0.391 nan 8.360 nan 0.000 0.480 163 V N -3.378 116.547 119.914 0.018 0.000 3.497 163 V HA 0.305 4.421 4.120 -0.006 0.000 0.272 163 V C 0.361 176.478 176.094 0.038 0.000 1.474 163 V CA -0.327 61.992 62.300 0.031 0.000 1.025 163 V CB 0.313 32.163 31.823 0.044 0.000 0.820 163 V HN -0.010 nan 8.190 nan 0.000 0.437 164 N N 2.173 120.895 118.700 0.037 0.000 2.459 164 N HA 0.335 5.072 4.740 -0.006 0.000 0.288 164 N C -0.447 175.082 175.510 0.031 0.000 1.186 164 N CA -0.328 52.747 53.050 0.042 0.000 0.917 164 N CB 1.514 40.034 38.487 0.056 0.000 1.219 164 N HN 0.706 nan 8.380 nan 0.000 0.525 165 E N 0.556 120.776 120.200 0.032 0.000 2.467 165 E HA -0.003 4.343 4.350 -0.006 0.000 0.264 165 E C -0.472 176.145 176.600 0.028 0.000 1.020 165 E CA -0.126 56.291 56.400 0.028 0.000 0.945 165 E CB 0.555 30.273 29.700 0.030 0.000 0.942 165 E HN 0.141 nan 8.360 nan 0.000 0.449 166 R N 2.552 123.065 120.500 0.023 0.000 2.401 166 R HA 0.249 4.586 4.340 -0.006 0.000 0.299 166 R C -0.001 176.319 176.300 0.033 0.000 1.064 166 R CA -0.206 55.907 56.100 0.022 0.000 1.000 166 R CB -0.126 30.183 30.300 0.016 0.000 0.973 166 R HN 0.564 nan 8.270 nan 0.000 0.438 167 I N 1.620 122.210 120.570 0.033 0.000 2.428 167 I HA 0.068 4.234 4.170 -0.006 0.000 0.289 167 I C 1.737 177.873 176.117 0.031 0.000 1.019 167 I CA -0.005 61.318 61.300 0.040 0.000 1.351 167 I CB 1.469 39.484 38.000 0.025 0.000 1.412 167 I HN 0.677 nan 8.210 nan 0.000 0.513 168 G N 5.867 114.691 108.800 0.041 0.000 2.414 168 G HA2 -0.078 3.879 3.960 -0.006 0.000 0.215 168 G HA3 -0.078 3.879 3.960 -0.006 0.000 0.215 168 G C 0.742 175.648 174.900 0.009 0.000 1.188 168 G CA 0.412 45.530 45.100 0.029 0.000 0.783 168 G HN 0.607 nan 8.290 nan 0.000 0.537 169 R N -1.564 118.931 120.500 -0.008 0.000 2.594 169 R HA 0.516 4.853 4.340 -0.006 0.000 0.265 169 R C -0.332 175.921 176.300 -0.078 0.000 1.070 169 R CA 0.314 56.392 56.100 -0.037 0.000 0.909 169 R CB 1.090 31.364 30.300 -0.043 0.000 1.243 169 R HN 0.744 nan 8.270 nan 0.000 0.455 170 G N 0.843 109.593 108.800 -0.083 0.000 2.280 170 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.277 170 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.277 170 G C -1.504 173.344 174.900 -0.088 0.000 1.288 170 G CA -0.398 44.628 45.100 -0.124 0.000 1.075 170 G HN 0.594 nan 8.290 nan 0.000 0.480 171 T N 0.308 114.803 114.554 -0.099 0.000 2.993 171 T HA 0.628 4.975 4.350 -0.006 0.000 0.312 171 T C -0.542 174.133 174.700 -0.041 0.000 1.115 171 T CA -0.317 61.742 62.100 -0.070 0.000 1.027 171 T CB 1.539 70.342 68.868 -0.109 0.000 1.116 171 T HN 0.658 nan 8.240 nan 0.000 0.464 172 I N 3.121 123.691 120.570 0.001 0.000 2.362 172 I HA 0.361 4.528 4.170 -0.006 0.000 0.289 172 I C -0.962 175.182 176.117 0.045 0.000 0.994 172 I CA -0.952 60.362 61.300 0.025 0.000 1.158 172 I CB 1.487 39.513 38.000 0.044 0.000 1.315 172 I HN 0.299 nan 8.210 nan 0.000 0.451 173 L N 7.007 128.258 121.223 0.046 0.000 2.261 173 L HA 0.353 4.689 4.340 -0.006 0.000 0.289 173 L C 0.350 177.248 176.870 0.047 0.000 1.059 173 L CA 0.118 55.006 54.840 0.081 0.000 0.816 173 L CB 0.566 42.681 42.059 0.094 0.000 1.191 173 L HN 0.481 nan 8.230 nan 0.000 0.431 174 R N 5.014 125.546 120.500 0.054 0.000 2.215 174 R HA 0.490 4.827 4.340 -0.006 0.000 0.337 174 R C -1.304 174.935 176.300 -0.100 0.000 1.010 174 R CA -0.490 55.576 56.100 -0.058 0.000 0.871 174 R CB 0.403 30.666 30.300 -0.060 0.000 1.134 174 R HN 0.574 nan 8.270 nan 0.000 0.477 175 L N 5.740 126.865 121.223 -0.163 0.000 2.275 175 L HA 0.381 4.718 4.340 -0.006 0.000 0.288 175 L C -0.637 176.096 176.870 -0.227 0.000 1.046 175 L CA -0.647 54.112 54.840 -0.135 0.000 0.805 175 L CB 0.997 42.972 42.059 -0.141 0.000 1.193 175 L HN 0.584 nan 8.230 nan 0.000 0.426 176 F N 3.968 123.909 119.950 -0.015 0.000 2.377 176 F HA 0.312 4.836 4.527 -0.004 0.000 0.360 176 F C 0.528 176.323 175.800 -0.009 0.000 1.147 176 F CA -0.394 57.611 58.000 0.009 0.000 1.170 176 F CB 0.436 39.458 39.000 0.036 0.000 1.339 176 F HN 0.264 nan 8.300 nan 0.000 0.552 177 L N 4.066 125.332 121.223 0.071 0.000 2.490 177 L HA 0.080 4.416 4.340 -0.006 0.000 0.274 177 L C 0.708 177.620 176.870 0.070 0.000 1.201 177 L CA -0.235 54.625 54.840 0.033 0.000 0.869 177 L CB 0.297 42.373 42.059 0.027 0.000 1.123 177 L HN 0.516 nan 8.230 nan 0.000 0.484 178 K N 1.849 122.278 120.400 0.049 0.000 2.440 178 K HA -0.057 4.260 4.320 -0.006 0.000 0.270 178 K C 0.563 177.197 176.600 0.058 0.000 0.980 178 K CA -0.389 55.934 56.287 0.059 0.000 0.953 178 K CB 0.563 33.093 32.500 0.050 0.000 0.925 178 K HN 0.492 nan 8.250 nan 0.000 0.497 179 D N 1.548 121.980 120.400 0.053 0.000 2.218 179 D HA -0.147 4.490 4.640 -0.006 0.000 0.204 179 D C 1.004 177.328 176.300 0.039 0.000 0.976 179 D CA 1.250 55.277 54.000 0.045 0.000 0.853 179 D CB 0.000 40.823 40.800 0.038 0.000 0.939 179 D HN 0.596 nan 8.370 nan 0.000 0.481 180 D N -0.289 120.136 120.400 0.042 0.000 2.339 180 D HA -0.076 4.561 4.640 -0.006 0.000 0.217 180 D C 0.711 177.042 176.300 0.052 0.000 1.050 180 D CA 0.223 54.246 54.000 0.039 0.000 0.856 180 D CB 0.035 40.856 40.800 0.037 0.000 0.922 180 D HN 0.039 nan 8.370 nan 0.000 0.518 181 Q N 0.383 120.228 119.800 0.075 0.000 2.165 181 Q HA 0.282 4.618 4.340 -0.006 0.000 0.245 181 Q C 1.509 177.590 176.000 0.135 0.000 0.841 181 Q CA -0.136 55.754 55.803 0.145 0.000 1.078 181 Q CB 0.927 29.774 28.738 0.181 0.000 1.169 181 Q HN 0.366 nan 8.270 nan 0.000 0.475 182 L N 0.550 121.801 121.223 0.046 0.000 2.552 182 L HA -0.075 4.261 4.340 -0.006 0.000 0.227 182 L C 2.135 178.988 176.870 -0.029 0.000 1.146 182 L CA 0.638 55.495 54.840 0.029 0.000 0.858 182 L CB -0.200 41.870 42.059 0.020 0.000 0.969 182 L HN 0.329 nan 8.230 nan 0.000 0.451 183 E N 0.113 120.231 120.200 -0.137 0.000 2.267 183 E HA -0.258 4.089 4.350 -0.006 0.000 0.197 183 E C 1.364 177.769 176.600 -0.324 0.000 0.998 183 E CA 1.373 57.611 56.400 -0.270 0.000 0.830 183 E CB -0.414 29.035 29.700 -0.417 0.000 0.751 183 E HN 0.548 nan 8.360 nan 0.000 0.491 184 Y N 0.792 121.129 120.300 0.062 0.000 2.578 184 Y HA 0.112 4.659 4.550 -0.005 0.000 0.297 184 Y C 1.816 177.760 175.900 0.074 0.000 1.176 184 Y CA 0.236 58.398 58.100 0.104 0.000 1.315 184 Y CB 0.108 38.668 38.460 0.167 0.000 1.031 184 Y HN 0.024 nan 8.280 nan 0.000 0.524 185 L N -0.320 120.965 121.223 0.103 0.000 2.446 185 L HA 0.020 4.356 4.340 -0.006 0.000 0.219 185 L C 0.279 177.173 176.870 0.039 0.000 1.116 185 L CA 0.473 55.352 54.840 0.066 0.000 0.844 185 L CB -0.098 41.984 42.059 0.038 0.000 0.970 185 L HN 0.129 nan 8.230 nan 0.000 0.457 186 E N 0.540 120.749 120.200 0.014 0.000 2.259 186 E HA -0.012 4.335 4.350 -0.006 0.000 0.281 186 E C 0.617 177.225 176.600 0.013 0.000 1.027 186 E CA -0.166 56.233 56.400 -0.001 0.000 0.838 186 E CB 1.430 31.111 29.700 -0.031 0.000 1.066 186 E HN 0.100 nan 8.360 nan 0.000 0.401 187 E N 4.307 124.514 120.200 0.012 0.000 2.085 187 E HA -0.309 4.038 4.350 -0.006 0.000 0.194 187 E C 1.670 178.277 176.600 0.012 0.000 0.994 187 E CA 1.484 57.894 56.400 0.016 0.000 0.801 187 E CB 0.177 29.882 29.700 0.009 0.000 0.743 187 E HN 0.420 nan 8.360 nan 0.000 0.453 188 K N 0.216 120.617 120.400 0.002 0.000 2.026 188 K HA -0.216 4.101 4.320 -0.006 0.000 0.208 188 K C 2.421 179.021 176.600 0.001 0.000 1.048 188 K CA 1.421 57.706 56.287 -0.002 0.000 0.929 188 K CB -0.102 32.392 32.500 -0.010 0.000 0.713 188 K HN -0.081 nan 8.250 nan 0.000 0.439 189 R N 1.287 121.782 120.500 -0.008 0.000 2.070 189 R HA -0.063 4.273 4.340 -0.006 0.000 0.233 189 R C 2.022 178.355 176.300 0.055 0.000 1.137 189 R CA 1.761 57.856 56.100 -0.009 0.000 0.945 189 R CB -0.732 29.513 30.300 -0.091 0.000 0.845 189 R HN 0.301 nan 8.270 nan 0.000 0.430 190 I N 0.718 121.334 120.570 0.077 0.000 2.118 190 I HA -0.372 3.795 4.170 -0.006 0.000 0.241 190 I C 2.279 178.434 176.117 0.064 0.000 1.070 190 I CA 1.937 63.303 61.300 0.109 0.000 1.327 190 I CB -0.363 37.697 38.000 0.100 0.000 1.034 190 I HN 0.200 nan 8.210 nan 0.000 0.405 191 K N 0.283 120.705 120.400 0.037 0.000 2.074 191 K HA -0.272 4.044 4.320 -0.006 0.000 0.209 191 K C 2.134 178.741 176.600 0.012 0.000 1.048 191 K CA 1.805 58.102 56.287 0.017 0.000 0.926 191 K CB -0.262 32.242 32.500 0.007 0.000 0.713 191 K HN 0.387 nan 8.250 nan 0.000 0.444 192 E N 0.788 120.999 120.200 0.019 0.000 2.051 192 E HA -0.183 4.164 4.350 -0.006 0.000 0.192 192 E C 1.957 178.573 176.600 0.026 0.000 0.991 192 E CA 1.356 57.765 56.400 0.014 0.000 0.799 192 E CB 0.145 29.855 29.700 0.017 0.000 0.748 192 E HN 0.059 nan 8.360 nan 0.000 0.449 193 V N 1.438 121.391 119.914 0.065 0.000 2.295 193 V HA -0.273 3.844 4.120 -0.006 0.000 0.246 193 V C 2.483 178.604 176.094 0.046 0.000 1.049 193 V CA 1.699 64.051 62.300 0.087 0.000 1.024 193 V CB -0.458 31.442 31.823 0.130 0.000 0.648 193 V HN 0.311 nan 8.190 nan 0.000 0.447 194 I N -0.249 120.332 120.570 0.017 0.000 2.127 194 I HA -0.305 3.862 4.170 -0.006 0.000 0.241 194 I C 2.587 178.697 176.117 -0.012 0.000 1.075 194 I CA 1.845 63.144 61.300 -0.002 0.000 1.334 194 I CB -0.443 37.555 38.000 -0.004 0.000 1.040 194 I HN 0.255 nan 8.210 nan 0.000 0.405 195 K N 0.609 120.994 120.400 -0.025 0.000 2.152 195 K HA -0.213 4.104 4.320 -0.006 0.000 0.206 195 K C 2.103 178.650 176.600 -0.089 0.000 1.048 195 K CA 1.358 57.613 56.287 -0.055 0.000 0.933 195 K CB -0.114 32.356 32.500 -0.050 0.000 0.721 195 K HN 0.289 nan 8.250 nan 0.000 0.447 196 K N -0.277 120.058 120.400 -0.107 0.000 2.025 196 K HA -0.089 4.228 4.320 -0.006 0.000 0.207 196 K C 1.120 177.516 176.600 -0.341 0.000 1.049 196 K CA 1.047 57.171 56.287 -0.271 0.000 0.933 196 K CB 0.074 32.342 32.500 -0.386 0.000 0.714 196 K HN 0.250 nan 8.250 nan 0.000 0.438 197 H N -1.149 117.914 119.070 -0.012 0.000 2.549 197 H HA 0.302 4.856 4.556 -0.005 0.000 0.253 197 H C -0.774 174.553 175.328 -0.002 0.000 1.170 197 H CA -0.017 56.033 56.048 0.002 0.000 0.943 197 H CB 0.891 30.654 29.762 0.000 0.000 1.849 197 H HN -0.067 nan 8.280 nan 0.000 0.603 198 S N 0.760 116.491 115.700 0.053 0.000 2.548 198 S HA 0.017 4.484 4.470 -0.006 0.000 0.168 198 S C 0.766 175.327 174.600 -0.065 0.000 1.068 198 S CA -0.597 57.617 58.200 0.024 0.000 1.129 198 S CB 1.374 64.588 63.200 0.025 0.000 1.435 198 S HN 0.560 nan 8.310 nan 0.000 0.410 199 E N 1.266 121.364 120.200 -0.171 0.000 2.413 199 E HA 0.182 4.528 4.350 -0.006 0.000 0.203 199 E C -0.519 175.728 176.600 -0.589 0.000 0.957 199 E CA 0.222 56.368 56.400 -0.424 0.000 0.950 199 E CB 0.277 29.584 29.700 -0.655 0.000 0.957 199 E HN 0.590 nan 8.360 nan 0.000 0.497 200 F N 1.742 121.688 119.950 -0.006 0.000 2.883 200 F HA 0.301 4.826 4.527 -0.002 0.000 0.312 200 F C -0.517 175.273 175.800 -0.017 0.000 1.246 200 F CA -0.690 57.301 58.000 -0.016 0.000 1.238 200 F CB 1.168 40.159 39.000 -0.014 0.000 1.195 200 F HN -0.217 nan 8.300 nan 0.000 0.526 201 V N 1.090 121.042 119.914 0.063 0.000 2.394 201 V HA 0.387 4.503 4.120 -0.006 0.000 0.282 201 V C 0.971 177.047 176.094 -0.029 0.000 1.031 201 V CA -0.349 61.984 62.300 0.055 0.000 0.881 201 V CB 1.423 33.291 31.823 0.074 0.000 0.982 201 V HN 0.531 nan 8.190 nan 0.000 0.451 202 A N 4.172 126.891 122.820 -0.168 0.000 2.206 202 A HA 0.140 4.457 4.320 -0.006 0.000 0.211 202 A C 0.447 177.702 177.584 -0.548 0.000 1.158 202 A CA 0.796 52.589 52.037 -0.408 0.000 0.761 202 A CB -0.212 18.425 19.000 -0.605 0.000 0.801 202 A HN 0.722 nan 8.150 nan 0.000 0.473 203 Y N -0.121 120.197 120.300 0.029 0.000 2.446 203 Y HA 0.460 5.007 4.550 -0.006 0.000 0.338 203 Y C -2.133 173.793 175.900 0.044 0.000 1.055 203 Y CA -2.958 55.164 58.100 0.036 0.000 1.101 203 Y CB 0.954 39.430 38.460 0.026 0.000 1.221 203 Y HN 0.003 nan 8.280 nan 0.000 0.460 204 P HA 0.100 nan 4.420 nan 0.000 0.265 204 P C -0.672 176.725 177.300 0.162 0.000 1.193 204 P CA 0.421 63.608 63.100 0.144 0.000 0.765 204 P CB 0.823 32.603 31.700 0.133 0.000 0.823 205 I N 3.300 123.931 120.570 0.103 0.000 2.337 205 I HA 0.182 4.349 4.170 -0.006 0.000 0.285 205 I C 0.578 176.734 176.117 0.065 0.000 1.041 205 I CA -0.361 60.993 61.300 0.090 0.000 1.199 205 I CB 0.596 38.631 38.000 0.058 0.000 1.370 205 I HN 0.166 nan 8.210 nan 0.000 0.470 206 Q N 5.639 125.485 119.800 0.076 0.000 2.278 206 Q HA 0.488 4.824 4.340 -0.006 0.000 0.257 206 Q C -0.905 175.111 176.000 0.028 0.000 0.928 206 Q CA -0.799 55.023 55.803 0.032 0.000 0.932 206 Q CB 2.527 31.262 28.738 -0.005 0.000 1.221 206 Q HN 0.443 nan 8.270 nan 0.000 0.434 207 L N 3.412 124.643 121.223 0.014 0.000 2.282 207 L HA 0.369 4.706 4.340 -0.006 0.000 0.288 207 L C -1.135 175.737 176.870 0.003 0.000 1.033 207 L CA -0.505 54.345 54.840 0.015 0.000 0.807 207 L CB 1.551 43.620 42.059 0.017 0.000 1.209 207 L HN 0.404 nan 8.230 nan 0.000 0.423 208 V N 6.496 126.413 119.914 0.005 0.000 2.348 208 V HA 0.382 4.499 4.120 -0.006 0.000 0.270 208 V C -0.096 175.999 176.094 0.001 0.000 1.037 208 V CA -0.443 61.854 62.300 -0.005 0.000 0.872 208 V CB 1.272 33.091 31.823 -0.006 0.000 1.002 208 V HN 0.590 nan 8.190 nan 0.000 0.464 209 V N 5.078 124.990 119.914 -0.003 0.000 2.513 209 V HA 0.555 4.672 4.120 -0.006 0.000 0.299 209 V C 0.281 176.373 176.094 -0.003 0.000 1.035 209 V CA -0.060 62.240 62.300 -0.000 0.000 0.889 209 V CB 2.604 34.428 31.823 0.001 0.000 0.988 209 V HN 0.920 nan 8.190 nan 0.000 0.440 210 T N 7.614 122.168 114.554 -0.000 0.000 2.744 210 T HA 0.466 4.812 4.350 -0.006 0.000 0.291 210 T C -0.641 174.058 174.700 -0.001 0.000 0.957 210 T CA -0.468 61.632 62.100 -0.001 0.000 1.002 210 T CB 0.402 69.270 68.868 0.001 0.000 0.919 210 T HN 0.726 nan 8.240 nan 0.000 0.468 211 K N 2.706 123.105 120.400 -0.003 0.000 2.397 211 K HA 0.445 4.761 4.320 -0.006 0.000 0.253 211 K C -0.590 176.009 176.600 -0.002 0.000 0.932 211 K CA -0.892 55.393 56.287 -0.003 0.000 0.795 211 K CB 2.360 34.858 32.500 -0.004 0.000 1.159 211 K HN 0.492 nan 8.250 nan 0.000 0.424 212 E N 2.275 122.474 120.200 -0.002 0.000 2.324 212 E HA 0.110 4.456 4.350 -0.006 0.000 0.271 212 E C -0.430 176.169 176.600 -0.002 0.000 1.028 212 E CA -0.361 56.038 56.400 -0.001 0.000 0.890 212 E CB 0.880 30.579 29.700 -0.001 0.000 1.004 212 E HN 0.285 nan 8.360 nan 0.000 0.431 213 V N 0.000 119.913 119.914 -0.002 0.000 2.409 213 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 213 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 213 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556