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 2b0m_1_A DATA FIRST_RESID 33 DATA SEQUENCE GDERFYAEHL MPTLQGLLDP ESAHRLAVRF TSLGLLPXXX FQDSDMLEVR DATA SEQUENCE VLGHKFRNPV GIAAGFDKHG EAVDGLYKMG FGFVEIGSVT PKPQEGNPRP DATA SEQUENCE RVFRLPEDQA VINRYGFNSH GLSVVEHRLR ARQQKQAKLT EDGLPLGVNL DATA SEQUENCE GKNKTSVDAA EDYAEGVRVL GPLADYLVVN VSSPNTAGLR SLQGKAELRR DATA SEQUENCE LLTKVLQERD GLRRVHRPAV LVKIAPDLTS QDKEDIASVV KELGIDGLIV DATA SEQUENCE TNTTVSRPAG LQGALRSETG GLSGKPLRDL STQTIREMYA LTQGRVPIIG DATA SEQUENCE VGGVSSGQDA LEKIRAGASL VQLYTALTFW GPPVVGKVKR ELEALLKEQG DATA SEQUENCE FGGVTDAIGA DHRR 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 33 G C 0.000 174.989 174.900 0.149 0.000 0.946 33 G CA 0.000 45.124 45.100 0.041 0.000 0.502 34 D N 1.074 121.538 120.400 0.107 0.000 4.478 34 D HA -0.123 4.520 4.640 0.005 0.000 0.238 34 D C 1.157 177.590 176.300 0.220 0.000 1.056 34 D CA 1.145 55.240 54.000 0.158 0.000 1.245 34 D CB -0.329 40.584 40.800 0.189 0.000 0.794 34 D HN 0.674 nan 8.370 nan 0.000 0.394 35 E N 3.170 123.434 120.200 0.107 0.000 2.077 35 E HA -0.211 4.142 4.350 0.005 0.000 0.193 35 E C 1.932 178.628 176.600 0.160 0.000 0.989 35 E CA 0.926 57.379 56.400 0.088 0.000 0.800 35 E CB 0.086 29.781 29.700 -0.008 0.000 0.746 35 E HN 0.535 nan 8.360 nan 0.000 0.452 36 R N 0.127 120.716 120.500 0.149 0.000 2.081 36 R HA -0.120 4.223 4.340 0.005 0.000 0.235 36 R C 2.287 178.748 176.300 0.267 0.000 1.131 36 R CA 1.320 57.519 56.100 0.165 0.000 0.960 36 R CB -0.451 29.926 30.300 0.127 0.000 0.856 36 R HN 0.151 nan 8.270 nan 0.000 0.436 37 F N 0.596 120.631 119.950 0.140 0.000 2.095 37 F HA -0.245 4.285 4.527 0.004 0.000 0.298 37 F C 1.723 177.631 175.800 0.181 0.000 1.104 37 F CA 1.365 59.416 58.000 0.086 0.000 1.232 37 F CB -0.376 38.642 39.000 0.031 0.000 0.987 37 F HN -0.076 nan 8.300 nan 0.000 0.475 38 Y N 0.049 120.370 120.300 0.036 0.000 2.163 38 Y HA -0.051 4.502 4.550 0.004 0.000 0.288 38 Y C 2.640 178.575 175.900 0.058 0.000 1.136 38 Y CA 1.567 59.650 58.100 -0.028 0.000 1.147 38 Y CB -1.232 37.289 38.460 0.103 0.000 0.987 38 Y HN 0.118 nan 8.280 nan 0.000 0.509 39 A N -0.280 122.740 122.820 0.332 0.000 2.015 39 A HA -0.127 4.196 4.320 0.005 0.000 0.219 39 A C 1.797 179.539 177.584 0.264 0.000 1.163 39 A CA 1.764 54.037 52.037 0.393 0.000 0.646 39 A CB -0.370 18.803 19.000 0.287 0.000 0.806 39 A HN 0.559 nan 8.150 nan 0.000 0.448 40 E N -2.562 117.751 120.200 0.188 0.000 2.447 40 E HA 0.100 4.453 4.350 0.005 0.000 0.204 40 E C 0.942 177.464 176.600 -0.129 0.000 0.977 40 E CA 0.421 56.877 56.400 0.094 0.000 0.950 40 E CB 0.217 30.020 29.700 0.172 0.000 0.975 40 E HN 0.781 nan 8.360 nan 0.000 0.496 41 H N -0.393 118.555 119.070 -0.203 0.000 2.074 41 H HA 0.189 4.748 4.556 0.005 0.000 0.198 41 H C 1.710 176.788 175.328 -0.416 0.000 0.938 41 H CA -0.081 55.776 56.048 -0.318 0.000 1.125 41 H CB -0.184 29.315 29.762 -0.439 0.000 1.195 41 H HN -0.108 nan 8.280 nan 0.000 0.430 42 L N 0.291 121.154 121.223 -0.601 0.000 1.944 42 L HA -0.224 4.119 4.340 0.005 0.000 0.218 42 L C 1.876 178.588 176.870 -0.263 0.000 1.075 42 L CA 1.536 56.050 54.840 -0.544 0.000 0.767 42 L CB -0.148 41.361 42.059 -0.916 0.000 0.890 42 L HN 0.227 nan 8.230 nan 0.000 0.434 43 M N -0.541 118.962 119.600 -0.161 0.000 2.065 43 M HA -0.150 4.333 4.480 0.005 0.000 0.259 43 M C 0.075 176.346 176.300 -0.048 0.000 1.069 43 M CA 2.057 57.328 55.300 -0.048 0.000 1.110 43 M CB -2.673 29.966 32.600 0.065 0.000 1.328 43 M HN 0.148 nan 8.290 nan 0.000 0.405 44 P HA -0.116 nan 4.420 nan 0.000 0.214 44 P C 1.592 178.863 177.300 -0.049 0.000 1.163 44 P CA 1.716 64.802 63.100 -0.024 0.000 0.889 44 P CB -0.309 31.372 31.700 -0.032 0.000 0.790 45 T N -0.217 114.293 114.554 -0.074 0.000 2.720 45 T HA -0.159 4.194 4.350 0.005 0.000 0.268 45 T C 1.700 176.364 174.700 -0.060 0.000 1.037 45 T CA 1.039 63.100 62.100 -0.064 0.000 1.144 45 T CB -0.961 67.865 68.868 -0.070 0.000 0.864 45 T HN -0.013 nan 8.240 nan 0.000 0.444 46 L N 1.332 122.509 121.223 -0.077 0.000 2.046 46 L HA -0.095 4.248 4.340 0.005 0.000 0.208 46 L C 2.412 179.246 176.870 -0.060 0.000 1.077 46 L CA 1.752 56.547 54.840 -0.075 0.000 0.747 46 L CB -0.675 41.327 42.059 -0.095 0.000 0.896 46 L HN 0.267 nan 8.230 nan 0.000 0.432 47 Q N -1.045 118.720 119.800 -0.058 0.000 2.364 47 Q HA -0.066 4.277 4.340 0.005 0.000 0.207 47 Q C 1.781 177.760 176.000 -0.034 0.000 0.970 47 Q CA 0.991 56.762 55.803 -0.053 0.000 0.888 47 Q CB -0.331 28.377 28.738 -0.049 0.000 0.951 47 Q HN 0.677 nan 8.270 nan 0.000 0.469 48 G N -0.405 108.377 108.800 -0.030 0.000 3.042 48 G HA2 0.110 4.073 3.960 0.005 0.000 0.212 48 G HA3 0.110 4.073 3.960 0.005 0.000 0.212 48 G C 1.128 176.016 174.900 -0.019 0.000 1.166 48 G CA -0.063 45.025 45.100 -0.021 0.000 0.767 48 G HN 0.130 nan 8.290 nan 0.000 0.546 49 L N -0.967 120.241 121.223 -0.025 0.000 2.547 49 L HA 0.455 4.798 4.340 0.005 0.000 0.218 49 L C 0.553 177.412 176.870 -0.018 0.000 1.048 49 L CA 0.246 55.075 54.840 -0.019 0.000 0.859 49 L CB 0.194 42.241 42.059 -0.021 0.000 1.128 49 L HN 0.009 nan 8.230 nan 0.000 0.483 50 L N -0.072 121.136 121.223 -0.025 0.000 2.319 50 L HA 0.346 4.689 4.340 0.005 0.000 0.267 50 L C -0.770 176.082 176.870 -0.030 0.000 1.011 50 L CA -1.067 53.759 54.840 -0.023 0.000 0.818 50 L CB 1.617 43.662 42.059 -0.023 0.000 1.316 50 L HN 0.080 nan 8.230 nan 0.000 0.432 51 D N 0.149 120.531 120.400 -0.030 0.000 2.354 51 D HA 0.172 4.815 4.640 0.005 0.000 0.247 51 D C -2.238 174.028 176.300 -0.057 0.000 1.138 51 D CA -1.569 52.401 54.000 -0.049 0.000 0.958 51 D CB 1.195 41.960 40.800 -0.057 0.000 1.144 51 D HN 0.152 nan 8.370 nan 0.000 0.458 52 P HA -0.240 nan 4.420 nan 0.000 0.216 52 P C 1.358 178.649 177.300 -0.015 0.000 1.167 52 P CA 1.839 64.882 63.100 -0.094 0.000 0.914 52 P CB 0.137 31.730 31.700 -0.179 0.000 0.793 53 E N -0.877 119.308 120.200 -0.025 0.000 2.077 53 E HA -0.153 4.200 4.350 0.005 0.000 0.193 53 E C 1.967 178.642 176.600 0.125 0.000 0.989 53 E CA 1.513 57.972 56.400 0.098 0.000 0.800 53 E CB -0.365 29.369 29.700 0.056 0.000 0.746 53 E HN 0.076 nan 8.360 nan 0.000 0.452 54 S N 0.254 115.986 115.700 0.052 0.000 2.368 54 S HA -0.171 4.302 4.470 0.005 0.000 0.225 54 S C 2.010 176.637 174.600 0.044 0.000 1.030 54 S CA 0.944 59.170 58.200 0.043 0.000 0.999 54 S CB -0.278 62.931 63.200 0.016 0.000 0.844 54 S HN 0.489 nan 8.310 nan 0.000 0.459 55 A N 1.548 124.390 122.820 0.038 0.000 1.902 55 A HA -0.214 4.109 4.320 0.005 0.000 0.217 55 A C 1.954 179.590 177.584 0.088 0.000 1.181 55 A CA 1.793 53.848 52.037 0.030 0.000 0.623 55 A CB -1.105 17.897 19.000 0.002 0.000 0.818 55 A HN 0.718 nan 8.150 nan 0.000 0.443 56 H N -0.107 118.988 119.070 0.042 0.000 2.290 56 H HA -0.135 4.424 4.556 0.005 0.000 0.298 56 H C 2.332 177.661 175.328 0.002 0.000 1.087 56 H CA 1.958 58.046 56.048 0.067 0.000 1.291 56 H CB -0.102 29.709 29.762 0.081 0.000 1.369 56 H HN 0.460 nan 8.280 nan 0.000 0.492 57 R N -0.069 120.359 120.500 -0.120 0.000 2.096 57 R HA -0.164 4.179 4.340 0.005 0.000 0.240 57 R C 2.644 178.887 176.300 -0.096 0.000 1.139 57 R CA 1.473 57.470 56.100 -0.171 0.000 0.952 57 R CB -0.417 29.873 30.300 -0.017 0.000 0.854 57 R HN 0.258 nan 8.270 nan 0.000 0.436 58 L N 0.846 122.064 121.223 -0.008 0.000 2.046 58 L HA -0.134 4.209 4.340 0.005 0.000 0.208 58 L C 2.304 179.234 176.870 0.099 0.000 1.077 58 L CA 1.978 56.858 54.840 0.066 0.000 0.747 58 L CB -0.678 41.388 42.059 0.011 0.000 0.896 58 L HN 0.167 nan 8.230 nan 0.000 0.432 59 A N -1.176 121.670 122.820 0.042 0.000 1.883 59 A HA -0.180 4.143 4.320 0.005 0.000 0.217 59 A C 2.270 179.960 177.584 0.175 0.000 1.186 59 A CA 2.172 54.303 52.037 0.157 0.000 0.624 59 A CB -1.176 18.008 19.000 0.307 0.000 0.822 59 A HN 0.305 nan 8.150 nan 0.000 0.444 60 V N 0.180 120.010 119.914 -0.141 0.000 2.343 60 V HA -0.285 3.838 4.120 0.005 0.000 0.247 60 V C 2.678 178.756 176.094 -0.026 0.000 1.051 60 V CA 2.225 64.368 62.300 -0.261 0.000 1.036 60 V CB -0.859 30.638 31.823 -0.544 0.000 0.654 60 V HN 0.511 nan 8.190 nan 0.000 0.451 61 R N -0.900 119.621 120.500 0.034 0.000 2.082 61 R HA -0.162 4.181 4.340 0.005 0.000 0.234 61 R C 2.282 178.666 176.300 0.139 0.000 1.136 61 R CA 1.967 58.118 56.100 0.085 0.000 0.935 61 R CB -0.716 29.655 30.300 0.119 0.000 0.842 61 R HN 0.408 nan 8.270 nan 0.000 0.430 62 F N 1.088 121.060 119.950 0.036 0.000 2.126 62 F HA -0.213 4.316 4.527 0.004 0.000 0.299 62 F C 2.676 178.523 175.800 0.079 0.000 1.096 62 F CA 1.611 59.649 58.000 0.064 0.000 1.255 62 F CB -0.713 38.339 39.000 0.087 0.000 0.997 62 F HN 0.053 nan 8.300 nan 0.000 0.479 63 T N -0.823 113.905 114.554 0.290 0.000 2.737 63 T HA -0.186 4.167 4.350 0.005 0.000 0.265 63 T C 2.299 177.079 174.700 0.134 0.000 1.038 63 T CA 1.702 63.936 62.100 0.223 0.000 1.144 63 T CB -0.683 68.367 68.868 0.303 0.000 0.866 63 T HN 0.398 nan 8.240 nan 0.000 0.434 64 S N 2.003 117.758 115.700 0.091 0.000 2.400 64 S HA -0.036 4.437 4.470 0.005 0.000 0.232 64 S C 1.918 176.538 174.600 0.033 0.000 1.025 64 S CA 0.972 59.200 58.200 0.046 0.000 0.993 64 S CB -0.815 62.394 63.200 0.015 0.000 0.808 64 S HN 0.469 nan 8.310 nan 0.000 0.478 65 L N 0.914 122.147 121.223 0.017 0.000 2.558 65 L HA 0.298 4.641 4.340 0.005 0.000 0.225 65 L C 1.879 178.753 176.870 0.007 0.000 1.128 65 L CA 0.344 55.175 54.840 -0.015 0.000 0.868 65 L CB -0.772 41.234 42.059 -0.089 0.000 1.006 65 L HN 0.605 nan 8.230 nan 0.000 0.454 66 G N 0.766 109.595 108.800 0.048 0.000 2.143 66 G HA2 -0.284 3.679 3.960 0.005 0.000 0.248 66 G HA3 -0.284 3.679 3.960 0.005 0.000 0.248 66 G C 0.279 175.222 174.900 0.072 0.000 0.991 66 G CA -0.219 44.920 45.100 0.065 0.000 0.689 66 G HN 0.278 nan 8.290 nan 0.000 0.522 67 L N 0.896 122.167 121.223 0.079 0.000 2.391 67 L HA 0.438 4.781 4.340 0.005 0.000 0.249 67 L C 0.731 177.738 176.870 0.228 0.000 1.308 67 L CA -0.052 54.858 54.840 0.117 0.000 1.209 67 L CB -0.238 41.832 42.059 0.018 0.000 1.401 67 L HN 0.157 nan 8.230 nan 0.000 0.416 68 L N 1.677 123.000 121.223 0.166 0.000 2.319 68 L HA 0.651 4.993 4.340 0.005 0.000 0.267 68 L C -1.528 175.426 176.870 0.140 0.000 1.011 68 L CA -1.828 53.107 54.840 0.159 0.000 0.818 68 L CB 1.131 43.251 42.059 0.100 0.000 1.316 68 L HN 0.264 nan 8.230 nan 0.000 0.432 74 Q N 4.601 123.979 119.800 -0.703 0.000 2.274 74 Q HA 0.287 4.630 4.340 0.005 0.000 0.256 74 Q C -1.093 174.445 176.000 -0.770 0.000 0.927 74 Q CA -0.931 54.559 55.803 -0.521 0.000 0.939 74 Q CB 1.379 29.928 28.738 -0.315 0.000 1.201 74 Q HN 0.420 nan 8.270 nan 0.000 0.426 75 D N 2.086 122.286 120.400 -0.333 0.000 2.417 75 D HA 0.031 4.674 4.640 0.005 0.000 0.250 75 D C 0.052 176.283 176.300 -0.115 0.000 1.166 75 D CA 0.257 54.176 54.000 -0.134 0.000 0.881 75 D CB 0.847 41.679 40.800 0.053 0.000 1.164 75 D HN 0.451 nan 8.370 nan 0.000 0.467 76 S N 1.287 116.949 115.700 -0.063 0.000 2.646 76 S HA 0.182 4.655 4.470 0.005 0.000 0.276 76 S C 0.719 175.336 174.600 0.028 0.000 1.222 76 S CA -0.804 57.380 58.200 -0.026 0.000 1.014 76 S CB 1.547 64.746 63.200 -0.001 0.000 0.991 76 S HN 0.166 nan 8.310 nan 0.000 0.533 77 D N 1.004 121.418 120.400 0.023 0.000 2.271 77 D HA -0.107 4.536 4.640 0.005 0.000 0.207 77 D C 1.600 177.932 176.300 0.053 0.000 0.983 77 D CA 1.345 55.367 54.000 0.037 0.000 0.878 77 D CB -0.372 40.444 40.800 0.027 0.000 0.920 77 D HN 0.583 nan 8.370 nan 0.000 0.479 78 M N -0.416 119.220 119.600 0.059 0.000 2.279 78 M HA -0.071 4.412 4.480 0.005 0.000 0.264 78 M C 1.617 177.963 176.300 0.077 0.000 1.062 78 M CA 0.863 56.205 55.300 0.070 0.000 1.099 78 M CB 0.052 32.700 32.600 0.079 0.000 1.394 78 M HN 0.029 nan 8.290 nan 0.000 0.426 79 L N -0.667 120.613 121.223 0.095 0.000 2.567 79 L HA 0.079 4.422 4.340 0.005 0.000 0.225 79 L C 0.996 177.933 176.870 0.111 0.000 1.119 79 L CA -0.149 54.757 54.840 0.110 0.000 0.871 79 L CB -0.351 41.803 42.059 0.158 0.000 1.036 79 L HN 0.259 nan 8.230 nan 0.000 0.459 80 E N 1.257 121.516 120.200 0.099 0.000 2.360 80 E HA 0.275 4.628 4.350 0.005 0.000 0.269 80 E C -1.159 175.499 176.600 0.097 0.000 1.022 80 E CA -0.125 56.341 56.400 0.110 0.000 0.887 80 E CB 1.090 30.843 29.700 0.088 0.000 0.990 80 E HN -0.131 nan 8.360 nan 0.000 0.426 81 V N 4.652 124.645 119.914 0.131 0.000 2.760 81 V HA 0.388 4.511 4.120 0.005 0.000 0.309 81 V C -0.593 175.605 176.094 0.174 0.000 1.077 81 V CA -0.851 61.500 62.300 0.085 0.000 0.910 81 V CB 1.921 33.727 31.823 -0.028 0.000 1.008 81 V HN 0.723 nan 8.190 nan 0.000 0.424 82 R N 3.598 124.168 120.500 0.115 0.000 2.337 82 R HA 0.823 5.166 4.340 0.005 0.000 0.319 82 R C -1.207 175.155 176.300 0.103 0.000 0.954 82 R CA -0.267 55.925 56.100 0.154 0.000 0.840 82 R CB 1.528 31.883 30.300 0.091 0.000 1.164 82 R HN 0.755 nan 8.270 nan 0.000 0.472 83 V N 1.083 121.101 119.914 0.174 0.000 3.253 83 V HA 0.444 4.567 4.120 0.005 0.000 0.300 83 V C 0.383 176.582 176.094 0.176 0.000 1.398 83 V CA -1.200 61.145 62.300 0.075 0.000 1.067 83 V CB 1.725 33.496 31.823 -0.086 0.000 1.102 83 V HN 0.823 nan 8.190 nan 0.000 0.455 84 L N 0.745 122.014 121.223 0.076 0.000 4.137 84 L HA -0.183 4.160 4.340 0.005 0.000 0.421 84 L C 1.440 178.371 176.870 0.103 0.000 1.162 84 L CA 0.943 55.847 54.840 0.106 0.000 0.978 84 L CB -1.688 40.467 42.059 0.159 0.000 1.957 84 L HN 2.082 nan 8.230 nan 0.000 0.978 85 G N -1.292 107.511 108.800 0.006 0.000 2.160 85 G HA2 -0.263 3.699 3.960 0.005 0.000 0.251 85 G HA3 -0.263 3.699 3.960 0.005 0.000 0.251 85 G C 0.109 174.754 174.900 -0.425 0.000 1.008 85 G CA 0.547 45.541 45.100 -0.176 0.000 0.724 85 G HN 0.627 nan 8.290 nan 0.000 0.514 86 H N -1.220 117.889 119.070 0.064 0.000 2.990 86 H HA 0.530 5.088 4.556 0.005 0.000 0.343 86 H C -0.376 174.955 175.328 0.004 0.000 1.270 86 H CA -0.573 55.453 56.048 -0.037 0.000 1.118 86 H CB 1.853 31.498 29.762 -0.194 0.000 1.861 86 H HN 0.249 nan 8.280 nan 0.000 0.544 87 K N 1.362 121.781 120.400 0.031 0.000 2.182 87 K HA 0.445 4.768 4.320 0.005 0.000 0.262 87 K C -1.504 175.040 176.600 -0.094 0.000 0.957 87 K CA -0.427 55.902 56.287 0.070 0.000 0.842 87 K CB 0.740 33.266 32.500 0.043 0.000 1.099 87 K HN 0.203 nan 8.250 nan 0.000 0.438 88 F N 4.106 124.083 119.950 0.046 0.000 2.460 88 F HA 0.328 4.857 4.527 0.004 0.000 0.341 88 F C 1.281 177.133 175.800 0.087 0.000 1.130 88 F CA -0.974 57.067 58.000 0.068 0.000 0.962 88 F CB 1.696 40.706 39.000 0.017 0.000 1.171 88 F HN 0.627 nan 8.300 nan 0.000 0.436 89 R N 1.445 122.083 120.500 0.230 0.000 2.127 89 R HA -0.133 4.210 4.340 0.005 0.000 0.238 89 R C -0.444 175.979 176.300 0.206 0.000 1.134 89 R CA 1.646 57.850 56.100 0.173 0.000 0.975 89 R CB -0.484 29.890 30.300 0.124 0.000 0.865 89 R HN 0.721 nan 8.270 nan 0.000 0.447 90 N N -1.311 117.558 118.700 0.282 0.000 2.396 90 N HA 0.241 4.984 4.740 0.005 0.000 0.275 90 N C -2.742 172.967 175.510 0.331 0.000 1.218 90 N CA -2.016 51.193 53.050 0.264 0.000 0.812 90 N CB 2.259 40.898 38.487 0.253 0.000 1.592 90 N HN -0.279 nan 8.380 nan 0.000 0.480 91 P HA 0.114 nan 4.420 nan 0.000 0.257 91 P C -0.732 176.803 177.300 0.392 0.000 1.325 91 P CA 0.091 63.331 63.100 0.233 0.000 0.850 91 P CB 0.246 31.989 31.700 0.073 0.000 1.324 92 V N 0.615 120.754 119.914 0.375 0.000 2.318 92 V HA 0.599 4.722 4.120 0.005 0.000 0.271 92 V C 0.943 177.184 176.094 0.245 0.000 1.030 92 V CA -0.379 62.097 62.300 0.294 0.000 0.844 92 V CB 0.998 32.937 31.823 0.193 0.000 1.015 92 V HN 0.107 nan 8.190 nan 0.000 0.460 93 G N 3.445 112.118 108.800 -0.212 0.000 2.537 93 G HA2 0.679 4.642 3.960 0.005 0.000 0.323 93 G HA3 0.679 4.642 3.960 0.005 0.000 0.323 93 G C -1.129 173.281 174.900 -0.817 0.000 1.207 93 G CA -0.811 43.701 45.100 -0.981 0.000 0.976 93 G HN 0.577 nan 8.290 nan 0.000 0.487 94 I N 1.247 121.027 120.570 -1.316 0.000 2.342 94 I HA 0.615 4.788 4.170 0.005 0.000 0.291 94 I C 0.809 176.556 176.117 -0.617 0.000 1.010 94 I CA -0.622 59.903 61.300 -1.291 0.000 1.308 94 I CB 0.703 37.740 38.000 -1.605 0.000 1.400 94 I HN 0.657 nan 8.210 nan 0.000 0.488 95 A N 6.334 128.939 122.820 -0.357 0.000 2.406 95 A HA 0.686 5.009 4.320 0.005 0.000 0.243 95 A C 0.485 177.981 177.584 -0.148 0.000 1.082 95 A CA -0.024 51.929 52.037 -0.140 0.000 0.786 95 A CB -0.177 18.840 19.000 0.028 0.000 1.029 95 A HN 1.137 nan 8.150 nan 0.000 0.495 96 A N -0.314 122.482 122.820 -0.039 0.000 2.466 96 A HA 0.500 4.823 4.320 0.005 0.000 0.238 96 A C 1.536 179.106 177.584 -0.023 0.000 1.074 96 A CA 0.889 52.900 52.037 -0.043 0.000 0.774 96 A CB -0.441 18.577 19.000 0.030 0.000 1.015 96 A HN 2.705 nan 8.150 nan 0.000 0.498 97 G N -0.111 108.632 108.800 -0.094 0.000 2.339 97 G HA2 -0.266 3.697 3.960 0.005 0.000 0.209 97 G HA3 -0.266 3.697 3.960 0.005 0.000 0.209 97 G C 0.901 175.669 174.900 -0.219 0.000 1.015 97 G CA 0.880 45.951 45.100 -0.048 0.000 0.635 97 G HN 1.289 nan 8.290 nan 0.000 0.499 98 F N 2.159 121.679 119.950 -0.717 0.000 2.149 98 F HA 0.360 4.891 4.527 0.006 0.000 0.294 98 F C 0.893 176.563 175.800 -0.217 0.000 1.095 98 F CA 1.634 59.246 58.000 -0.647 0.000 1.276 98 F CB 0.376 38.809 39.000 -0.945 0.000 1.023 98 F HN 0.081 nan 8.300 nan 0.000 0.480 99 D N 0.363 120.547 120.400 -0.360 0.000 2.483 99 D HA 0.159 4.801 4.640 0.005 0.000 0.281 99 D C 0.748 176.813 176.300 -0.391 0.000 1.174 99 D CA -0.043 53.713 54.000 -0.407 0.000 0.938 99 D CB 0.387 41.047 40.800 -0.234 0.000 1.002 99 D HN 0.173 nan 8.370 nan 0.000 0.501 100 K N 0.107 120.170 120.400 -0.563 0.000 2.148 100 K HA -0.081 4.242 4.320 0.005 0.000 0.204 100 K C 0.799 177.043 176.600 -0.595 0.000 1.050 100 K CA 0.909 56.822 56.287 -0.623 0.000 0.942 100 K CB 0.204 32.207 32.500 -0.829 0.000 0.724 100 K HN 0.467 nan 8.250 nan 0.000 0.446 101 H N -1.029 117.865 119.070 -0.293 0.000 2.542 101 H HA 0.204 4.763 4.556 0.005 0.000 0.283 101 H C 0.694 175.927 175.328 -0.159 0.000 1.059 101 H CA 0.414 56.292 56.048 -0.283 0.000 1.162 101 H CB 0.553 29.981 29.762 -0.557 0.000 1.539 101 H HN 0.305 nan 8.280 nan 0.000 0.543 102 G N 2.110 110.844 108.800 -0.109 0.000 2.314 102 G HA2 -0.306 3.657 3.960 0.005 0.000 0.292 102 G HA3 -0.306 3.657 3.960 0.005 0.000 0.292 102 G C 0.542 175.419 174.900 -0.037 0.000 1.059 102 G CA 0.523 45.578 45.100 -0.075 0.000 0.982 102 G HN 0.536 nan 8.290 nan 0.000 0.505 103 E N -0.757 119.408 120.200 -0.058 0.000 2.431 103 E HA 0.406 4.758 4.350 0.005 0.000 0.200 103 E C 1.935 178.517 176.600 -0.030 0.000 0.995 103 E CA 0.567 56.952 56.400 -0.025 0.000 0.915 103 E CB 0.512 30.201 29.700 -0.018 0.000 0.930 103 E HN 0.758 nan 8.360 nan 0.000 0.496 104 A N 0.588 123.378 122.820 -0.051 0.000 2.610 104 A HA 0.239 4.562 4.320 0.005 0.000 0.291 104 A C 1.579 179.153 177.584 -0.017 0.000 1.116 104 A CA -0.235 51.798 52.037 -0.008 0.000 0.963 104 A CB 0.064 19.079 19.000 0.025 0.000 1.220 104 A HN 0.026 nan 8.150 nan 0.000 0.530 105 V N 0.562 120.442 119.914 -0.057 0.000 2.250 105 V HA -0.315 3.808 4.120 0.005 0.000 0.250 105 V C 2.205 178.232 176.094 -0.113 0.000 1.060 105 V CA 2.624 64.841 62.300 -0.138 0.000 1.030 105 V CB -0.521 31.261 31.823 -0.069 0.000 0.643 105 V HN 0.578 nan 8.190 nan 0.000 0.445 106 D N 0.369 120.807 120.400 0.064 0.000 2.144 106 D HA -0.120 4.523 4.640 0.005 0.000 0.199 106 D C 2.184 178.569 176.300 0.142 0.000 0.984 106 D CA 1.722 55.831 54.000 0.181 0.000 0.834 106 D CB -0.413 40.474 40.800 0.144 0.000 0.955 106 D HN 0.532 nan 8.370 nan 0.000 0.465 107 G N 0.864 109.718 108.800 0.089 0.000 2.422 107 G HA2 -0.164 3.799 3.960 0.005 0.000 0.218 107 G HA3 -0.164 3.799 3.960 0.005 0.000 0.218 107 G C 1.844 176.811 174.900 0.112 0.000 1.140 107 G CA 0.121 45.283 45.100 0.103 0.000 0.775 107 G HN 0.222 nan 8.290 nan 0.000 0.545 108 L N -1.133 120.130 121.223 0.065 0.000 2.093 108 L HA -0.008 4.335 4.340 0.005 0.000 0.208 108 L C 2.614 179.578 176.870 0.156 0.000 1.085 108 L CA 0.797 55.700 54.840 0.106 0.000 0.755 108 L CB -0.396 41.622 42.059 -0.069 0.000 0.904 108 L HN 0.235 nan 8.230 nan 0.000 0.435 109 Y N 0.043 120.442 120.300 0.164 0.000 2.181 109 Y HA -0.284 4.269 4.550 0.004 0.000 0.288 109 Y C 2.737 178.696 175.900 0.098 0.000 1.146 109 Y CA 1.201 59.385 58.100 0.140 0.000 1.164 109 Y CB -0.069 38.449 38.460 0.095 0.000 0.982 109 Y HN 0.087 nan 8.280 nan 0.000 0.515 110 K N 0.545 121.082 120.400 0.228 0.000 2.209 110 K HA -0.216 4.107 4.320 0.005 0.000 0.204 110 K C 2.041 178.688 176.600 0.078 0.000 1.048 110 K CA 1.161 57.530 56.287 0.136 0.000 0.940 110 K CB -0.187 32.381 32.500 0.112 0.000 0.729 110 K HN 0.312 nan 8.250 nan 0.000 0.451 111 M N -0.896 118.740 119.600 0.059 0.000 2.476 111 M HA -0.034 4.449 4.480 0.005 0.000 0.262 111 M C 0.696 176.882 176.300 -0.189 0.000 1.079 111 M CA 1.541 56.802 55.300 -0.066 0.000 1.104 111 M CB 0.383 32.936 32.600 -0.078 0.000 1.409 111 M HN 0.470 nan 8.290 nan 0.000 0.467 112 G N -0.529 108.218 108.800 -0.087 0.000 2.192 112 G HA2 -0.199 3.764 3.960 0.005 0.000 0.193 112 G HA3 -0.199 3.764 3.960 0.005 0.000 0.193 112 G C -0.062 174.798 174.900 -0.067 0.000 0.999 112 G CA -0.631 44.421 45.100 -0.080 0.000 0.659 112 G HN 0.388 nan 8.290 nan 0.000 0.503 113 F N 1.278 121.276 119.950 0.079 0.000 2.529 113 F HA 0.431 4.962 4.527 0.007 0.000 0.365 113 F C 1.877 177.808 175.800 0.217 0.000 1.102 113 F CA 0.787 58.823 58.000 0.061 0.000 1.271 113 F CB 1.340 40.289 39.000 -0.085 0.000 1.120 113 F HN 0.020 nan 8.300 nan 0.000 0.579 114 G N 3.340 112.426 108.800 0.476 0.000 2.572 114 G HA2 0.061 4.024 3.960 0.005 0.000 0.216 114 G HA3 0.061 4.024 3.960 0.005 0.000 0.216 114 G C -0.255 175.117 174.900 0.788 0.000 1.133 114 G CA 0.264 45.704 45.100 0.567 0.000 0.791 114 G HN 0.616 nan 8.290 nan 0.000 0.538 115 F N -2.954 117.279 119.950 0.471 0.000 2.703 115 F HA 0.666 5.196 4.527 0.004 0.000 0.308 115 F C -1.507 174.425 175.800 0.220 0.000 1.126 115 F CA -1.622 56.653 58.000 0.458 0.000 0.959 115 F CB 1.313 40.650 39.000 0.561 0.000 1.297 115 F HN -0.158 nan 8.300 nan 0.000 0.441 116 V N 1.338 121.321 119.914 0.116 0.000 2.604 116 V HA 0.522 4.644 4.120 0.005 0.000 0.305 116 V C -0.997 175.042 176.094 -0.091 0.000 1.043 116 V CA -0.582 61.573 62.300 -0.242 0.000 0.888 116 V CB 1.765 33.284 31.823 -0.508 0.000 0.995 116 V HN 0.877 nan 8.190 nan 0.000 0.429 117 E N 4.288 124.393 120.200 -0.157 0.000 2.191 117 E HA 0.530 4.883 4.350 0.005 0.000 0.263 117 E C -0.772 175.738 176.600 -0.149 0.000 0.881 117 E CA -0.773 55.572 56.400 -0.092 0.000 0.757 117 E CB 1.612 31.344 29.700 0.054 0.000 1.147 117 E HN 0.768 nan 8.360 nan 0.000 0.414 118 I N 2.895 123.376 120.570 -0.148 0.000 2.322 118 I HA 0.492 4.665 4.170 0.005 0.000 0.292 118 I C 1.103 177.126 176.117 -0.156 0.000 1.060 118 I CA -0.550 60.653 61.300 -0.163 0.000 1.309 118 I CB 0.503 38.413 38.000 -0.151 0.000 1.415 118 I HN 0.752 nan 8.210 nan 0.000 0.492 119 G N 5.544 114.234 108.800 -0.183 0.000 2.668 119 G HA2 -0.286 3.677 3.960 0.005 0.000 0.838 119 G HA3 -0.286 3.677 3.960 0.005 0.000 0.838 119 G C 0.146 174.982 174.900 -0.107 0.000 1.199 119 G CA 0.590 45.592 45.100 -0.163 0.000 0.869 119 G HN 0.780 nan 8.290 nan 0.000 0.699 120 S N -1.458 114.164 115.700 -0.129 0.000 2.594 120 S HA 0.554 5.027 4.470 0.005 0.000 0.296 120 S C -0.349 174.092 174.600 -0.264 0.000 1.124 120 S CA -0.552 57.538 58.200 -0.182 0.000 1.011 120 S CB 1.866 64.943 63.200 -0.204 0.000 1.016 120 S HN 0.752 nan 8.310 nan 0.000 0.485 121 V N 3.629 123.393 119.914 -0.250 0.000 2.513 121 V HA 0.640 4.763 4.120 0.005 0.000 0.299 121 V C 0.477 176.404 176.094 -0.279 0.000 1.035 121 V CA -0.784 61.392 62.300 -0.205 0.000 0.889 121 V CB 1.723 33.471 31.823 -0.125 0.000 0.988 121 V HN 0.955 nan 8.190 nan 0.000 0.440 122 T N 1.958 116.371 114.554 -0.235 0.000 2.945 122 T HA 0.479 4.832 4.350 0.005 0.000 0.286 122 T C -2.085 172.527 174.700 -0.146 0.000 1.025 122 T CA -2.106 59.850 62.100 -0.239 0.000 1.039 122 T CB 2.158 70.913 68.868 -0.189 0.000 1.068 122 T HN 0.342 nan 8.240 nan 0.000 0.497 123 P HA -0.059 nan 4.420 nan 0.000 0.213 123 P C 0.232 177.494 177.300 -0.062 0.000 1.170 123 P CA 1.345 64.386 63.100 -0.097 0.000 0.902 123 P CB 0.167 31.810 31.700 -0.095 0.000 0.789 124 K N -1.296 119.075 120.400 -0.050 0.000 2.123 124 K HA 0.436 4.759 4.320 0.005 0.000 0.248 124 K C -2.511 174.080 176.600 -0.014 0.000 0.969 124 K CA -2.846 53.425 56.287 -0.027 0.000 0.882 124 K CB -0.445 32.044 32.500 -0.018 0.000 1.080 124 K HN -0.142 nan 8.250 nan 0.000 0.441 125 P HA 0.089 nan 4.420 nan 0.000 0.272 125 P C -1.022 176.293 177.300 0.024 0.000 1.223 125 P CA -0.085 63.023 63.100 0.014 0.000 0.784 125 P CB 0.462 32.162 31.700 -0.000 0.000 0.923 126 Q N -0.657 119.172 119.800 0.048 0.000 2.438 126 Q HA 0.311 4.654 4.340 0.005 0.000 0.272 126 Q C -0.312 175.739 176.000 0.084 0.000 0.994 126 Q CA -0.715 55.124 55.803 0.060 0.000 0.887 126 Q CB 1.230 30.010 28.738 0.070 0.000 1.432 126 Q HN 0.252 nan 8.270 nan 0.000 0.392 127 E N 1.299 121.546 120.200 0.077 0.000 2.216 127 E HA 0.133 4.486 4.350 0.005 0.000 0.192 127 E C 0.741 177.414 176.600 0.122 0.000 0.988 127 E CA 0.972 57.427 56.400 0.091 0.000 0.834 127 E CB 0.054 29.794 29.700 0.066 0.000 0.772 127 E HN 0.864 nan 8.360 nan 0.000 0.479 128 G N 1.286 110.157 108.800 0.119 0.000 2.627 128 G HA2 -0.208 3.755 3.960 0.005 0.000 0.214 128 G HA3 -0.208 3.755 3.960 0.005 0.000 0.214 128 G C -0.580 174.378 174.900 0.096 0.000 1.331 128 G CA -0.509 44.673 45.100 0.137 0.000 0.891 128 G HN 0.103 nan 8.290 nan 0.000 0.539 129 N N 2.095 120.844 118.700 0.083 0.000 2.444 129 N HA 0.464 5.207 4.740 0.005 0.000 0.255 129 N C -1.862 173.666 175.510 0.029 0.000 1.255 129 N CA -0.359 52.715 53.050 0.041 0.000 0.933 129 N CB 0.458 38.955 38.487 0.017 0.000 1.143 129 N HN 0.562 nan 8.380 nan 0.000 0.453 130 P HA 0.160 nan 4.420 nan 0.000 0.274 130 P C -0.427 176.864 177.300 -0.016 0.000 1.237 130 P CA -0.073 63.032 63.100 0.009 0.000 0.793 130 P CB 1.090 32.798 31.700 0.013 0.000 0.977 131 R N 1.649 122.134 120.500 -0.025 0.000 2.500 131 R HA 0.425 4.768 4.340 0.005 0.000 0.275 131 R C -1.476 174.804 176.300 -0.034 0.000 1.051 131 R CA -1.471 54.590 56.100 -0.065 0.000 1.088 131 R CB -0.316 29.949 30.300 -0.059 0.000 1.063 131 R HN 0.513 nan 8.270 nan 0.000 0.511 132 P HA 0.147 nan 4.420 nan 0.000 0.275 132 P C -0.625 176.522 177.300 -0.254 0.000 1.228 132 P CA -0.343 62.637 63.100 -0.200 0.000 0.786 132 P CB 0.868 32.457 31.700 -0.185 0.000 0.927 133 R N 0.182 120.369 120.500 -0.521 0.000 2.549 133 R HA 0.422 4.765 4.340 0.005 0.000 0.399 133 R C -0.773 175.100 176.300 -0.712 0.000 0.964 133 R CA -0.389 55.435 56.100 -0.460 0.000 1.173 133 R CB 0.192 30.255 30.300 -0.395 0.000 1.535 133 R HN 0.191 nan 8.270 nan 0.000 0.551 134 V N 1.215 120.493 119.914 -1.060 0.000 2.808 134 V HA 0.591 4.714 4.120 0.005 0.000 0.308 134 V C -1.344 174.114 176.094 -1.060 0.000 1.099 134 V CA -0.766 61.061 62.300 -0.789 0.000 0.920 134 V CB 1.739 33.225 31.823 -0.561 0.000 1.014 134 V HN 0.089 nan 8.190 nan 0.000 0.425 135 F N 1.691 121.562 119.950 -0.131 0.000 2.578 135 F HA 0.716 5.246 4.527 0.005 0.000 0.311 135 F C 0.228 175.984 175.800 -0.074 0.000 1.094 135 F CA -0.860 57.086 58.000 -0.090 0.000 0.923 135 F CB 2.122 41.078 39.000 -0.073 0.000 1.230 135 F HN 0.281 nan 8.300 nan 0.000 0.450 136 R N 1.913 122.477 120.500 0.107 0.000 2.428 136 R HA 0.691 5.034 4.340 0.005 0.000 0.294 136 R C -1.338 175.040 176.300 0.131 0.000 1.000 136 R CA -0.800 55.346 56.100 0.077 0.000 0.960 136 R CB 1.005 31.317 30.300 0.021 0.000 1.076 136 R HN 0.434 nan 8.270 nan 0.000 0.475 137 L N 4.899 126.225 121.223 0.171 0.000 2.556 137 L HA 0.267 4.610 4.340 0.005 0.000 0.243 137 L C -1.669 175.263 176.870 0.104 0.000 1.331 137 L CA -1.468 53.437 54.840 0.107 0.000 0.927 137 L CB 1.489 43.586 42.059 0.064 0.000 1.219 137 L HN 0.500 nan 8.230 nan 0.000 0.490 138 P HA -0.202 nan 4.420 nan 0.000 0.216 138 P C 0.790 178.025 177.300 -0.109 0.000 1.150 138 P CA 1.377 64.496 63.100 0.032 0.000 0.843 138 P CB 0.574 32.338 31.700 0.107 0.000 0.787 139 E N -0.326 119.847 120.200 -0.046 0.000 2.401 139 E HA -0.109 4.244 4.350 0.005 0.000 0.199 139 E C 1.130 177.686 176.600 -0.074 0.000 1.023 139 E CA 0.939 57.308 56.400 -0.052 0.000 0.859 139 E CB -0.489 29.197 29.700 -0.025 0.000 0.780 139 E HN 0.401 nan 8.360 nan 0.000 0.523 140 D N -0.579 119.764 120.400 -0.095 0.000 2.469 140 D HA 0.030 4.673 4.640 0.005 0.000 0.213 140 D C -0.299 175.899 176.300 -0.170 0.000 1.135 140 D CA -0.002 53.943 54.000 -0.092 0.000 0.834 140 D CB 0.434 41.207 40.800 -0.045 0.000 1.009 140 D HN 0.038 nan 8.370 nan 0.000 0.507 141 Q N 0.091 119.667 119.800 -0.373 0.000 2.435 141 Q HA -0.179 4.164 4.340 0.005 0.000 0.312 141 Q C -0.361 175.447 176.000 -0.321 0.000 1.333 141 Q CA 0.597 55.927 55.803 -0.788 0.000 0.883 141 Q CB -1.278 27.159 28.738 -0.501 0.000 1.170 141 Q HN 0.377 nan 8.270 nan 0.000 0.443 142 A N -0.738 122.060 122.820 -0.037 0.000 2.530 142 A HA 0.932 5.255 4.320 0.005 0.000 0.288 142 A C -0.846 176.862 177.584 0.207 0.000 1.172 142 A CA -0.481 51.626 52.037 0.117 0.000 0.733 142 A CB 2.135 21.155 19.000 0.034 0.000 1.320 142 A HN 0.126 nan 8.150 nan 0.000 0.419 143 V N 0.207 120.178 119.914 0.094 0.000 3.049 143 V HA 0.552 4.675 4.120 0.005 0.000 0.309 143 V C -1.064 175.046 176.094 0.026 0.000 1.148 143 V CA -0.286 62.035 62.300 0.035 0.000 0.990 143 V CB 2.049 33.820 31.823 -0.086 0.000 1.039 143 V HN 0.741 nan 8.190 nan 0.000 0.430 144 I N 3.411 124.017 120.570 0.061 0.000 2.466 144 I HA 0.503 4.676 4.170 0.005 0.000 0.289 144 I C -0.837 175.340 176.117 0.101 0.000 1.026 144 I CA -0.396 60.952 61.300 0.080 0.000 1.078 144 I CB 2.101 40.157 38.000 0.093 0.000 1.249 144 I HN 0.926 nan 8.210 nan 0.000 0.429 145 N N 4.834 123.559 118.700 0.041 0.000 2.242 145 N HA 0.637 5.379 4.740 0.005 0.000 0.292 145 N C -0.803 174.704 175.510 -0.004 0.000 1.125 145 N CA -1.048 51.989 53.050 -0.022 0.000 0.783 145 N CB 1.624 40.107 38.487 -0.006 0.000 1.558 145 N HN 0.581 nan 8.380 nan 0.000 0.472 146 R N 0.781 121.239 120.500 -0.070 0.000 2.648 146 R HA 0.251 4.594 4.340 0.005 0.000 0.341 146 R C -0.563 175.705 176.300 -0.054 0.000 1.154 146 R CA -0.640 55.440 56.100 -0.033 0.000 1.228 146 R CB -0.952 29.349 30.300 0.002 0.000 1.311 146 R HN 0.511 nan 8.270 nan 0.000 0.659 147 Y N 1.586 121.867 120.300 -0.032 0.000 2.151 147 Y HA -0.155 4.398 4.550 0.005 0.000 0.284 147 Y C 2.009 177.908 175.900 -0.002 0.000 1.166 147 Y CA 2.274 60.364 58.100 -0.016 0.000 1.163 147 Y CB 0.104 38.562 38.460 -0.003 0.000 0.974 147 Y HN 0.694 nan 8.280 nan 0.000 0.511 148 G N -1.226 107.644 108.800 0.117 0.000 2.165 148 G HA2 -0.300 3.663 3.960 0.005 0.000 0.226 148 G HA3 -0.300 3.663 3.960 0.005 0.000 0.226 148 G C 0.214 175.203 174.900 0.148 0.000 1.035 148 G CA -0.164 44.950 45.100 0.024 0.000 0.744 148 G HN 0.504 nan 8.290 nan 0.000 0.501 149 F N -0.831 119.175 119.950 0.092 0.000 2.975 149 F HA -0.235 4.295 4.527 0.004 0.000 0.319 149 F C 0.948 176.779 175.800 0.053 0.000 0.976 149 F CA 0.193 58.221 58.000 0.047 0.000 1.072 149 F CB -1.482 37.537 39.000 0.031 0.000 1.165 149 F HN 0.654 nan 8.300 nan 0.000 0.758 150 N N 1.505 120.353 118.700 0.246 0.000 2.452 150 N HA 0.309 5.052 4.740 0.005 0.000 0.266 150 N C -0.376 175.248 175.510 0.190 0.000 1.175 150 N CA 0.287 53.452 53.050 0.193 0.000 0.945 150 N CB 2.037 40.638 38.487 0.191 0.000 1.063 150 N HN 0.270 nan 8.380 nan 0.000 0.472 151 S N 1.131 116.933 115.700 0.170 0.000 2.536 151 S HA 0.231 4.704 4.470 0.005 0.000 0.271 151 S C 0.100 174.771 174.600 0.117 0.000 1.134 151 S CA -0.744 57.552 58.200 0.160 0.000 0.897 151 S CB 0.770 63.995 63.200 0.042 0.000 1.094 151 S HN 0.638 nan 8.310 nan 0.000 0.473 152 H N 2.415 121.435 119.070 -0.084 0.000 2.546 152 H HA 0.273 4.832 4.556 0.005 0.000 0.277 152 H C 1.318 176.603 175.328 -0.070 0.000 1.004 152 H CA 0.289 56.237 56.048 -0.166 0.000 1.231 152 H CB 0.202 29.814 29.762 -0.249 0.000 1.382 152 H HN 1.028 nan 8.280 nan 0.000 0.580 153 G N -0.110 108.734 108.800 0.074 0.000 2.699 153 G HA2 -0.227 3.736 3.960 0.005 0.000 0.686 153 G HA3 -0.227 3.736 3.960 0.005 0.000 0.686 153 G C 0.411 175.306 174.900 -0.008 0.000 1.301 153 G CA -0.338 44.768 45.100 0.010 0.000 0.816 153 G HN 0.178 nan 8.290 nan 0.000 0.595 154 L N 0.608 121.804 121.223 -0.044 0.000 2.042 154 L HA -0.144 4.199 4.340 0.005 0.000 0.210 154 L C 3.172 179.991 176.870 -0.084 0.000 1.076 154 L CA 2.253 57.054 54.840 -0.065 0.000 0.749 154 L CB -0.694 41.319 42.059 -0.076 0.000 0.893 154 L HN 0.660 nan 8.230 nan 0.000 0.432 155 S N -0.507 115.148 115.700 -0.075 0.000 2.353 155 S HA -0.172 4.301 4.470 0.005 0.000 0.222 155 S C 2.026 176.581 174.600 -0.075 0.000 1.035 155 S CA 1.454 59.586 58.200 -0.114 0.000 1.025 155 S CB -0.286 62.906 63.200 -0.013 0.000 0.902 155 S HN 0.164 nan 8.310 nan 0.000 0.440 156 V N 1.495 121.428 119.914 0.031 0.000 2.295 156 V HA -0.148 3.974 4.120 0.005 0.000 0.246 156 V C 2.324 178.459 176.094 0.067 0.000 1.049 156 V CA 1.563 63.916 62.300 0.088 0.000 1.024 156 V CB -0.758 31.102 31.823 0.062 0.000 0.648 156 V HN 0.339 nan 8.190 nan 0.000 0.447 157 V N -0.018 119.916 119.914 0.034 0.000 2.343 157 V HA -0.289 3.834 4.120 0.005 0.000 0.247 157 V C 2.476 178.553 176.094 -0.028 0.000 1.051 157 V CA 2.263 64.573 62.300 0.017 0.000 1.036 157 V CB -0.660 31.161 31.823 -0.004 0.000 0.654 157 V HN 0.691 nan 8.190 nan 0.000 0.451 158 E N 0.066 120.205 120.200 -0.103 0.000 2.058 158 E HA -0.290 4.062 4.350 0.005 0.000 0.194 158 E C 2.113 178.629 176.600 -0.140 0.000 0.997 158 E CA 2.181 58.479 56.400 -0.170 0.000 0.801 158 E CB -0.204 29.314 29.700 -0.303 0.000 0.746 158 E HN 0.813 nan 8.360 nan 0.000 0.450 159 H N -0.671 118.396 119.070 -0.005 0.000 2.423 159 H HA -0.006 4.553 4.556 0.005 0.000 0.297 159 H C 2.337 177.665 175.328 0.001 0.000 1.075 159 H CA 1.314 57.359 56.048 -0.005 0.000 1.342 159 H CB 0.039 29.796 29.762 -0.009 0.000 1.395 159 H HN 0.054 nan 8.280 nan 0.000 0.530 160 R N 0.752 121.321 120.500 0.115 0.000 2.075 160 R HA -0.082 4.261 4.340 0.005 0.000 0.232 160 R C 1.843 178.172 176.300 0.048 0.000 1.126 160 R CA 1.063 57.206 56.100 0.073 0.000 0.963 160 R CB -0.079 30.260 30.300 0.065 0.000 0.858 160 R HN 0.293 nan 8.270 nan 0.000 0.435 161 L N -0.263 120.977 121.223 0.029 0.000 2.156 161 L HA -0.051 4.292 4.340 0.005 0.000 0.208 161 L C 2.538 179.426 176.870 0.030 0.000 1.095 161 L CA 0.999 55.851 54.840 0.021 0.000 0.770 161 L CB -0.325 41.734 42.059 0.000 0.000 0.914 161 L HN 0.176 nan 8.230 nan 0.000 0.439 162 R N 0.214 120.734 120.500 0.034 0.000 2.152 162 R HA -0.099 4.244 4.340 0.005 0.000 0.232 162 R C 2.295 178.623 176.300 0.047 0.000 1.117 162 R CA 1.141 57.266 56.100 0.042 0.000 0.981 162 R CB -0.321 30.012 30.300 0.055 0.000 0.870 162 R HN 0.316 nan 8.270 nan 0.000 0.451 163 A N 1.551 124.402 122.820 0.051 0.000 2.172 163 A HA -0.140 4.183 4.320 0.005 0.000 0.216 163 A C 1.485 179.090 177.584 0.035 0.000 1.154 163 A CA 1.052 53.114 52.037 0.041 0.000 0.701 163 A CB -0.187 18.837 19.000 0.040 0.000 0.789 163 A HN 0.413 nan 8.150 nan 0.000 0.465 164 R N -1.305 119.218 120.500 0.038 0.000 2.592 164 R HA 0.282 4.625 4.340 0.005 0.000 0.439 164 R C 1.089 177.411 176.300 0.038 0.000 0.995 164 R CA 0.309 56.432 56.100 0.038 0.000 1.141 164 R CB -0.688 29.640 30.300 0.045 0.000 1.495 164 R HN 0.393 nan 8.270 nan 0.000 0.579 165 Q N 1.128 120.951 119.800 0.038 0.000 2.061 165 Q HA -0.173 4.170 4.340 0.005 0.000 0.204 165 Q C 1.270 177.290 176.000 0.034 0.000 0.984 165 Q CA 1.838 57.665 55.803 0.041 0.000 0.846 165 Q CB 0.199 28.968 28.738 0.053 0.000 0.902 165 Q HN 0.343 nan 8.270 nan 0.000 0.421 166 Q N 0.380 120.198 119.800 0.030 0.000 2.172 166 Q HA -0.124 4.219 4.340 0.005 0.000 0.200 166 Q C 1.776 177.781 176.000 0.008 0.000 0.964 166 Q CA 1.335 57.149 55.803 0.019 0.000 0.855 166 Q CB -0.194 28.555 28.738 0.019 0.000 0.918 166 Q HN 0.391 nan 8.270 nan 0.000 0.444 167 K N 0.686 121.094 120.400 0.013 0.000 2.057 167 K HA -0.228 4.095 4.320 0.005 0.000 0.207 167 K C 2.049 178.645 176.600 -0.006 0.000 1.049 167 K CA 1.429 57.720 56.287 0.006 0.000 0.931 167 K CB 0.132 32.644 32.500 0.020 0.000 0.714 167 K HN -0.050 nan 8.250 nan 0.000 0.440 168 Q N 0.588 120.393 119.800 0.008 0.000 2.119 168 Q HA -0.047 4.296 4.340 0.005 0.000 0.201 168 Q C 1.722 177.699 176.000 -0.039 0.000 0.972 168 Q CA 1.803 57.604 55.803 -0.002 0.000 0.847 168 Q CB -0.342 28.414 28.738 0.029 0.000 0.903 168 Q HN 0.411 nan 8.270 nan 0.000 0.433 169 A N 0.619 123.424 122.820 -0.024 0.000 1.908 169 A HA -0.232 4.091 4.320 0.005 0.000 0.218 169 A C 1.968 179.524 177.584 -0.047 0.000 1.181 169 A CA 1.838 53.855 52.037 -0.033 0.000 0.627 169 A CB -0.447 18.543 19.000 -0.018 0.000 0.818 169 A HN 0.413 nan 8.150 nan 0.000 0.445 170 K N -0.538 119.835 120.400 -0.045 0.000 2.103 170 K HA 0.057 4.379 4.320 0.005 0.000 0.204 170 K C 1.867 178.415 176.600 -0.087 0.000 1.052 170 K CA 1.076 57.331 56.287 -0.052 0.000 0.945 170 K CB -0.325 32.151 32.500 -0.039 0.000 0.722 170 K HN 0.458 nan 8.250 nan 0.000 0.443 171 L N 0.655 121.805 121.223 -0.122 0.000 2.017 171 L HA -0.190 4.153 4.340 0.005 0.000 0.208 171 L C 2.441 179.181 176.870 -0.217 0.000 1.073 171 L CA 1.362 56.072 54.840 -0.218 0.000 0.745 171 L CB -0.816 41.034 42.059 -0.349 0.000 0.894 171 L HN 0.196 nan 8.230 nan 0.000 0.432 172 T N -0.996 113.450 114.554 -0.180 0.000 2.684 172 T HA -0.252 4.101 4.350 0.005 0.000 0.267 172 T C 1.781 176.408 174.700 -0.121 0.000 1.036 172 T CA 1.712 63.699 62.100 -0.189 0.000 1.148 172 T CB -0.196 68.558 68.868 -0.191 0.000 0.863 172 T HN 0.225 nan 8.240 nan 0.000 0.436 173 E N 1.269 121.425 120.200 -0.073 0.000 2.209 173 E HA -0.142 4.211 4.350 0.005 0.000 0.196 173 E C 1.666 178.236 176.600 -0.050 0.000 0.993 173 E CA 0.974 57.351 56.400 -0.039 0.000 0.819 173 E CB -0.291 29.390 29.700 -0.031 0.000 0.745 173 E HN 0.330 nan 8.360 nan 0.000 0.477 174 D N -1.352 119.002 120.400 -0.077 0.000 2.340 174 D HA 0.070 4.713 4.640 0.005 0.000 0.220 174 D C 0.525 176.782 176.300 -0.071 0.000 1.039 174 D CA 0.848 54.806 54.000 -0.071 0.000 0.866 174 D CB 0.338 41.087 40.800 -0.086 0.000 0.913 174 D HN 0.357 nan 8.370 nan 0.000 0.523 175 G N 0.940 109.684 108.800 -0.094 0.000 2.130 175 G HA2 -0.227 3.736 3.960 0.005 0.000 0.216 175 G HA3 -0.227 3.736 3.960 0.005 0.000 0.216 175 G C 0.276 175.110 174.900 -0.110 0.000 0.999 175 G CA -0.294 44.753 45.100 -0.089 0.000 0.686 175 G HN 0.330 nan 8.290 nan 0.000 0.515 176 L N 0.801 121.910 121.223 -0.189 0.000 2.556 176 L HA 0.314 4.657 4.340 0.005 0.000 0.243 176 L C -2.324 174.443 176.870 -0.171 0.000 1.331 176 L CA -1.944 52.778 54.840 -0.196 0.000 0.927 176 L CB 1.592 43.322 42.059 -0.548 0.000 1.219 176 L HN -0.092 nan 8.230 nan 0.000 0.490 177 P HA 0.087 nan 4.420 nan 0.000 0.270 177 P C -0.836 176.564 177.300 0.167 0.000 1.223 177 P CA -0.273 62.723 63.100 -0.174 0.000 0.785 177 P CB 0.865 32.256 31.700 -0.515 0.000 0.923 178 L N 1.904 123.153 121.223 0.044 0.000 2.333 178 L HA 0.756 5.099 4.340 0.005 0.000 0.280 178 L C -0.146 176.580 176.870 -0.240 0.000 1.004 178 L CA -0.151 54.707 54.840 0.030 0.000 0.820 178 L CB 1.114 43.188 42.059 0.026 0.000 1.247 178 L HN 0.454 nan 8.230 nan 0.000 0.416 179 G N 3.966 112.517 108.800 -0.415 0.000 2.420 179 G HA2 0.634 4.597 3.960 0.005 0.000 0.331 179 G HA3 0.634 4.597 3.960 0.005 0.000 0.331 179 G C -1.662 172.943 174.900 -0.491 0.000 1.168 179 G CA -0.526 43.899 45.100 -1.125 0.000 0.936 179 G HN 0.499 nan 8.290 nan 0.000 0.479 180 V N 2.499 122.178 119.914 -0.393 0.000 2.483 180 V HA 0.358 4.481 4.120 0.005 0.000 0.297 180 V C -0.539 175.505 176.094 -0.083 0.000 1.027 180 V CA -1.240 60.955 62.300 -0.174 0.000 0.855 180 V CB 1.650 33.401 31.823 -0.119 0.000 0.995 180 V HN 0.744 nan 8.190 nan 0.000 0.424 181 N N 5.160 123.830 118.700 -0.050 0.000 2.419 181 N HA 0.498 5.241 4.740 0.005 0.000 0.277 181 N C -1.120 174.374 175.510 -0.025 0.000 1.006 181 N CA -0.329 52.727 53.050 0.010 0.000 0.923 181 N CB 1.404 39.906 38.487 0.025 0.000 1.140 181 N HN 0.614 nan 8.380 nan 0.000 0.488 182 L N 2.183 123.425 121.223 0.032 0.000 2.295 182 L HA 0.626 4.969 4.340 0.005 0.000 0.285 182 L C 1.166 178.019 176.870 -0.028 0.000 1.035 182 L CA -0.805 54.032 54.840 -0.005 0.000 0.806 182 L CB 1.744 43.869 42.059 0.109 0.000 1.214 182 L HN 0.500 nan 8.230 nan 0.000 0.426 183 G N 2.039 110.614 108.800 -0.375 0.000 3.175 183 G HA2 0.712 4.675 3.960 0.005 0.000 0.255 183 G HA3 0.712 4.675 3.960 0.005 0.000 0.255 183 G C -1.422 173.059 174.900 -0.699 0.000 1.352 183 G CA -0.568 44.141 45.100 -0.651 0.000 1.037 183 G HN 0.624 nan 8.290 nan 0.000 0.556 184 K N -0.874 119.253 120.400 -0.455 0.000 2.426 184 K HA 0.471 4.794 4.320 0.005 0.000 0.251 184 K C -0.844 175.728 176.600 -0.048 0.000 0.941 184 K CA -0.849 55.249 56.287 -0.314 0.000 0.808 184 K CB 1.977 34.334 32.500 -0.239 0.000 1.265 184 K HN 0.386 nan 8.250 nan 0.000 0.432 185 N N 1.341 120.007 118.700 -0.056 0.000 2.453 185 N HA -0.012 4.731 4.740 0.005 0.000 0.253 185 N C 0.560 176.114 175.510 0.072 0.000 1.252 185 N CA -0.230 52.834 53.050 0.022 0.000 0.917 185 N CB 1.015 39.498 38.487 -0.006 0.000 1.117 185 N HN 0.696 nan 8.380 nan 0.000 0.442 186 K N 0.221 120.676 120.400 0.092 0.000 2.057 186 K HA -0.152 4.171 4.320 0.005 0.000 0.207 186 K C 1.265 177.896 176.600 0.052 0.000 1.049 186 K CA 1.577 57.912 56.287 0.080 0.000 0.931 186 K CB -0.101 32.443 32.500 0.073 0.000 0.714 186 K HN 0.765 nan 8.250 nan 0.000 0.440 187 T N -0.813 113.765 114.554 0.039 0.000 3.144 187 T HA 0.068 4.421 4.350 0.005 0.000 0.249 187 T C 0.511 175.225 174.700 0.023 0.000 1.089 187 T CA -0.058 62.058 62.100 0.028 0.000 0.989 187 T CB -0.212 68.669 68.868 0.022 0.000 0.992 187 T HN 0.212 nan 8.240 nan 0.000 0.540 188 S N 0.397 116.110 115.700 0.022 0.000 2.562 188 S HA 0.306 4.778 4.470 0.005 0.000 0.281 188 S C 1.093 175.707 174.600 0.024 0.000 1.333 188 S CA -0.727 57.481 58.200 0.014 0.000 1.052 188 S CB 1.409 64.609 63.200 -0.000 0.000 0.884 188 S HN 0.104 nan 8.310 nan 0.000 0.506 189 V N 0.689 120.616 119.914 0.021 0.000 2.795 189 V HA 0.160 4.283 4.120 0.005 0.000 0.243 189 V C 0.784 176.898 176.094 0.033 0.000 1.069 189 V CA 0.943 63.259 62.300 0.026 0.000 1.089 189 V CB -0.376 31.459 31.823 0.021 0.000 0.756 189 V HN 0.926 nan 8.190 nan 0.000 0.471 190 D N 0.406 120.825 120.400 0.032 0.000 2.485 190 D HA 0.456 5.099 4.640 0.005 0.000 0.229 190 D C 1.036 177.370 176.300 0.058 0.000 1.101 190 D CA 0.445 54.471 54.000 0.043 0.000 0.906 190 D CB 1.651 42.472 40.800 0.034 0.000 1.019 190 D HN 0.149 nan 8.370 nan 0.000 0.516 191 A N 3.469 126.343 122.820 0.090 0.000 1.908 191 A HA -0.147 4.176 4.320 0.005 0.000 0.218 191 A C 2.137 179.866 177.584 0.240 0.000 1.181 191 A CA 1.937 54.066 52.037 0.152 0.000 0.627 191 A CB -0.417 18.713 19.000 0.217 0.000 0.818 191 A HN 0.581 nan 8.150 nan 0.000 0.445 192 A N -0.421 122.515 122.820 0.193 0.000 1.908 192 A HA -0.189 4.134 4.320 0.005 0.000 0.218 192 A C 1.983 179.660 177.584 0.155 0.000 1.181 192 A CA 2.262 54.412 52.037 0.189 0.000 0.627 192 A CB -0.484 18.577 19.000 0.101 0.000 0.818 192 A HN 0.558 nan 8.150 nan 0.000 0.445 193 E N 0.405 120.660 120.200 0.090 0.000 2.106 193 E HA -0.162 4.191 4.350 0.005 0.000 0.192 193 E C 1.390 178.005 176.600 0.026 0.000 0.984 193 E CA 1.575 58.006 56.400 0.052 0.000 0.806 193 E CB -0.356 29.361 29.700 0.029 0.000 0.750 193 E HN 0.533 nan 8.360 nan 0.000 0.458 194 D N -0.899 119.493 120.400 -0.013 0.000 2.104 194 D HA -0.176 4.467 4.640 0.005 0.000 0.194 194 D C 1.590 177.791 176.300 -0.165 0.000 0.994 194 D CA 1.285 55.207 54.000 -0.131 0.000 0.830 194 D CB -0.322 40.332 40.800 -0.243 0.000 0.959 194 D HN 0.347 nan 8.370 nan 0.000 0.452 195 Y N 0.607 120.906 120.300 -0.001 0.000 2.293 195 Y HA -0.023 4.530 4.550 0.005 0.000 0.291 195 Y C 2.388 178.286 175.900 -0.003 0.000 1.137 195 Y CA 0.858 58.956 58.100 -0.004 0.000 1.202 195 Y CB -0.372 38.094 38.460 0.010 0.000 0.990 195 Y HN -0.072 nan 8.280 nan 0.000 0.537 196 A N 0.458 123.364 122.820 0.144 0.000 1.908 196 A HA -0.244 4.079 4.320 0.005 0.000 0.218 196 A C 2.033 179.641 177.584 0.041 0.000 1.181 196 A CA 1.995 54.081 52.037 0.082 0.000 0.627 196 A CB -0.627 18.410 19.000 0.062 0.000 0.818 196 A HN 0.519 nan 8.150 nan 0.000 0.445 197 E N -0.805 119.403 120.200 0.014 0.000 2.077 197 E HA -0.131 4.221 4.350 0.005 0.000 0.193 197 E C 2.148 178.736 176.600 -0.020 0.000 0.989 197 E CA 0.807 57.199 56.400 -0.013 0.000 0.800 197 E CB -0.405 29.275 29.700 -0.034 0.000 0.746 197 E HN 0.621 nan 8.360 nan 0.000 0.452 198 G N 0.938 109.724 108.800 -0.023 0.000 2.422 198 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 198 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 198 G C 1.738 176.641 174.900 0.004 0.000 1.146 198 G CA 0.740 45.825 45.100 -0.025 0.000 0.769 198 G HN 0.117 nan 8.290 nan 0.000 0.547 199 V N 0.562 120.496 119.914 0.034 0.000 2.307 199 V HA -0.152 3.971 4.120 0.005 0.000 0.245 199 V C 2.899 179.004 176.094 0.019 0.000 1.045 199 V CA 1.992 64.316 62.300 0.039 0.000 1.024 199 V CB -0.459 31.396 31.823 0.055 0.000 0.651 199 V HN 0.307 nan 8.190 nan 0.000 0.449 200 R N -0.553 119.952 120.500 0.009 0.000 2.115 200 R HA -0.067 4.276 4.340 0.005 0.000 0.230 200 R C 2.138 178.423 176.300 -0.024 0.000 1.111 200 R CA 1.196 57.294 56.100 -0.005 0.000 0.976 200 R CB -0.303 29.993 30.300 -0.006 0.000 0.870 200 R HN 0.421 nan 8.270 nan 0.000 0.445 201 V N 0.579 120.473 119.914 -0.033 0.000 2.379 201 V HA -0.082 4.041 4.120 0.005 0.000 0.243 201 V C 1.953 178.014 176.094 -0.056 0.000 1.035 201 V CA 1.338 63.605 62.300 -0.055 0.000 1.035 201 V CB -0.118 31.664 31.823 -0.069 0.000 0.673 201 V HN 0.248 nan 8.190 nan 0.000 0.457 202 L N -0.041 121.157 121.223 -0.041 0.000 2.556 202 L HA 0.265 4.608 4.340 0.005 0.000 0.226 202 L C 2.497 179.361 176.870 -0.011 0.000 1.089 202 L CA 0.821 55.640 54.840 -0.036 0.000 0.864 202 L CB -0.717 41.314 42.059 -0.045 0.000 1.067 202 L HN 0.429 nan 8.230 nan 0.000 0.477 203 G N 2.001 110.804 108.800 0.005 0.000 2.469 203 G HA2 -0.214 3.749 3.960 0.005 0.000 0.219 203 G HA3 -0.214 3.749 3.960 0.005 0.000 0.219 203 G C -0.840 174.094 174.900 0.057 0.000 1.150 203 G CA 0.786 45.905 45.100 0.032 0.000 0.763 203 G HN 0.303 nan 8.290 nan 0.000 0.561 204 P HA 0.066 nan 4.420 nan 0.000 0.230 204 P C 1.268 178.678 177.300 0.185 0.000 1.158 204 P CA 0.684 63.856 63.100 0.120 0.000 0.769 204 P CB 0.014 31.679 31.700 -0.059 0.000 0.807 205 L N -2.781 118.489 121.223 0.077 0.000 2.693 205 L HA 0.347 4.690 4.340 0.005 0.000 0.235 205 L C 0.849 177.730 176.870 0.019 0.000 1.127 205 L CA -0.342 54.533 54.840 0.058 0.000 0.914 205 L CB 0.124 42.193 42.059 0.016 0.000 1.193 205 L HN -0.169 nan 8.230 nan 0.000 0.502 206 A N -1.043 121.784 122.820 0.012 0.000 2.380 206 A HA 0.432 4.755 4.320 0.005 0.000 0.315 206 A C 0.050 177.625 177.584 -0.015 0.000 1.101 206 A CA -0.529 51.483 52.037 -0.041 0.000 0.771 206 A CB 0.994 19.945 19.000 -0.081 0.000 1.287 206 A HN 0.021 nan 8.150 nan 0.000 0.436 207 D N -0.518 119.840 120.400 -0.071 0.000 2.194 207 D HA 0.083 4.726 4.640 0.005 0.000 0.204 207 D C -0.215 176.200 176.300 0.191 0.000 0.964 207 D CA 2.040 56.027 54.000 -0.022 0.000 0.846 207 D CB 0.082 40.696 40.800 -0.309 0.000 0.962 207 D HN 0.638 nan 8.370 nan 0.000 0.490 208 Y N -1.415 118.926 120.300 0.069 0.000 2.544 208 Y HA 0.574 5.127 4.550 0.004 0.000 0.342 208 Y C -1.548 174.399 175.900 0.080 0.000 1.062 208 Y CA -1.278 56.878 58.100 0.094 0.000 1.023 208 Y CB 0.848 39.380 38.460 0.120 0.000 1.308 208 Y HN -0.348 nan 8.280 nan 0.000 0.457 209 L N 3.385 124.753 121.223 0.242 0.000 2.330 209 L HA 0.820 5.162 4.340 0.005 0.000 0.271 209 L C -1.001 176.015 176.870 0.243 0.000 1.013 209 L CA -1.525 53.402 54.840 0.145 0.000 0.816 209 L CB 2.162 44.283 42.059 0.104 0.000 1.287 209 L HN 0.621 nan 8.230 nan 0.000 0.435 210 V N 2.546 122.570 119.914 0.183 0.000 2.444 210 V HA 0.284 4.407 4.120 0.005 0.000 0.294 210 V C -0.138 176.039 176.094 0.138 0.000 1.022 210 V CA -0.708 61.705 62.300 0.187 0.000 0.850 210 V CB 1.925 33.877 31.823 0.216 0.000 0.992 210 V HN 0.390 nan 8.190 nan 0.000 0.426 211 V N 4.271 124.235 119.914 0.084 0.000 2.322 211 V HA 0.221 4.344 4.120 0.005 0.000 0.258 211 V C 0.503 176.614 176.094 0.029 0.000 1.074 211 V CA -0.363 61.936 62.300 -0.001 0.000 0.909 211 V CB 0.675 32.399 31.823 -0.164 0.000 1.090 211 V HN 0.871 nan 8.190 nan 0.000 0.486 212 N N 4.396 123.206 118.700 0.183 0.000 2.415 212 N HA 0.091 4.834 4.740 0.005 0.000 0.250 212 N C -0.032 175.633 175.510 0.258 0.000 1.127 212 N CA 0.168 53.353 53.050 0.225 0.000 0.945 212 N CB 1.483 40.145 38.487 0.293 0.000 1.196 212 N HN 0.376 nan 8.380 nan 0.000 0.499 213 V N 2.769 122.760 119.914 0.128 0.000 3.085 213 V HA 0.190 4.313 4.120 0.005 0.000 0.345 213 V C 0.638 176.793 176.094 0.102 0.000 1.397 213 V CA 0.407 62.775 62.300 0.113 0.000 1.165 213 V CB -0.574 31.245 31.823 -0.006 0.000 1.153 213 V HN 0.731 nan 8.190 nan 0.000 0.495 214 S N -1.451 114.319 115.700 0.118 0.000 2.701 214 S HA 0.238 4.711 4.470 0.005 0.000 0.242 214 S C 0.762 175.399 174.600 0.062 0.000 1.025 214 S CA 0.235 58.482 58.200 0.078 0.000 1.016 214 S CB 0.378 63.619 63.200 0.069 0.000 0.977 214 S HN 0.456 nan 8.310 nan 0.000 0.546 215 S N 4.136 119.875 115.700 0.066 0.000 2.516 215 S HA 0.261 4.734 4.470 0.005 0.000 0.282 215 S C -1.419 173.132 174.600 -0.082 0.000 1.286 215 S CA -1.058 57.114 58.200 -0.048 0.000 1.066 215 S CB 0.792 63.825 63.200 -0.277 0.000 0.884 215 S HN 0.296 nan 8.310 nan 0.000 0.491 216 P HA 0.137 nan 4.420 nan 0.000 0.255 216 P C -0.126 177.126 177.300 -0.079 0.000 1.248 216 P CA 0.146 63.215 63.100 -0.052 0.000 0.807 216 P CB 0.094 31.779 31.700 -0.026 0.000 1.150 217 N N -0.336 118.277 118.700 -0.145 0.000 2.214 217 N HA 0.078 4.821 4.740 0.005 0.000 0.214 217 N C -0.220 175.180 175.510 -0.183 0.000 1.132 217 N CA 0.335 53.297 53.050 -0.147 0.000 0.856 217 N CB 0.672 39.073 38.487 -0.142 0.000 1.020 217 N HN 0.003 nan 8.380 nan 0.000 0.509 218 T N 0.650 115.091 114.554 -0.189 0.000 2.906 218 T HA 0.426 4.779 4.350 0.005 0.000 0.302 218 T C -0.108 174.566 174.700 -0.043 0.000 1.002 218 T CA -0.639 61.383 62.100 -0.131 0.000 0.988 218 T CB 1.802 70.558 68.868 -0.187 0.000 0.972 218 T HN 0.159 nan 8.240 nan 0.000 0.447 219 A N 2.068 124.878 122.820 -0.017 0.000 2.580 219 A HA 0.448 4.771 4.320 0.005 0.000 0.244 219 A C 1.685 179.282 177.584 0.021 0.000 1.045 219 A CA 0.845 52.883 52.037 0.002 0.000 0.761 219 A CB -0.845 18.160 19.000 0.008 0.000 0.962 219 A HN 1.763 nan 8.150 nan 0.000 0.512 220 G N 1.378 110.190 108.800 0.021 0.000 2.220 220 G HA2 -0.301 3.662 3.960 0.005 0.000 0.269 220 G HA3 -0.301 3.662 3.960 0.005 0.000 0.269 220 G C 0.865 175.797 174.900 0.052 0.000 0.977 220 G CA 0.863 45.984 45.100 0.034 0.000 0.634 220 G HN 1.378 nan 8.290 nan 0.000 0.539 221 L N 0.536 121.794 121.223 0.059 0.000 2.012 221 L HA 0.132 4.475 4.340 0.005 0.000 0.210 221 L C 2.835 179.754 176.870 0.081 0.000 1.073 221 L CA 2.877 57.777 54.840 0.100 0.000 0.748 221 L CB -0.467 41.658 42.059 0.111 0.000 0.891 221 L HN 0.383 nan 8.230 nan 0.000 0.431 222 R N -0.787 119.743 120.500 0.049 0.000 2.159 222 R HA -0.131 4.212 4.340 0.005 0.000 0.237 222 R C 2.346 178.666 176.300 0.033 0.000 1.131 222 R CA 1.252 57.375 56.100 0.038 0.000 0.982 222 R CB -0.514 29.800 30.300 0.024 0.000 0.868 222 R HN 0.650 nan 8.270 nan 0.000 0.453 223 S N 0.591 116.311 115.700 0.033 0.000 2.474 223 S HA -0.055 4.417 4.470 0.005 0.000 0.235 223 S C 1.768 176.385 174.600 0.028 0.000 0.997 223 S CA 0.721 58.938 58.200 0.028 0.000 0.949 223 S CB -0.210 63.007 63.200 0.028 0.000 0.766 223 S HN 0.273 nan 8.310 nan 0.000 0.517 224 L N 0.614 121.859 121.223 0.037 0.000 2.622 224 L HA 0.075 4.418 4.340 0.005 0.000 0.233 224 L C 2.471 179.343 176.870 0.004 0.000 1.156 224 L CA 0.569 55.424 54.840 0.026 0.000 0.866 224 L CB -0.463 41.622 42.059 0.042 0.000 0.980 224 L HN 0.418 nan 8.230 nan 0.000 0.448 225 Q N 0.077 119.883 119.800 0.010 0.000 2.451 225 Q HA 0.075 4.418 4.340 0.005 0.000 0.206 225 Q C 1.263 177.264 176.000 0.002 0.000 0.947 225 Q CA 0.100 55.905 55.803 0.003 0.000 0.937 225 Q CB 0.083 28.828 28.738 0.011 0.000 1.025 225 Q HN 0.485 nan 8.270 nan 0.000 0.511 226 G N 1.109 109.912 108.800 0.006 0.000 2.554 226 G HA2 -0.100 3.862 3.960 0.005 0.000 0.238 226 G HA3 -0.100 3.862 3.960 0.005 0.000 0.238 226 G C 0.402 175.303 174.900 0.001 0.000 1.259 226 G CA -0.290 44.813 45.100 0.005 0.000 0.843 226 G HN 0.128 nan 8.290 nan 0.000 0.582 227 K N 1.418 121.818 120.400 0.001 0.000 2.001 227 K HA -0.179 4.144 4.320 0.005 0.000 0.214 227 K C 2.770 179.369 176.600 -0.002 0.000 1.050 227 K CA 1.905 58.191 56.287 -0.002 0.000 0.934 227 K CB -0.294 32.206 32.500 -0.001 0.000 0.718 227 K HN 0.518 nan 8.250 nan 0.000 0.443 228 A N 1.232 124.053 122.820 0.001 0.000 1.865 228 A HA -0.215 4.108 4.320 0.005 0.000 0.217 228 A C 1.959 179.545 177.584 0.003 0.000 1.191 228 A CA 1.891 53.930 52.037 0.003 0.000 0.623 228 A CB -0.593 18.411 19.000 0.005 0.000 0.826 228 A HN 0.491 nan 8.150 nan 0.000 0.444 229 E N -0.907 119.296 120.200 0.005 0.000 2.072 229 E HA -0.163 4.189 4.350 0.005 0.000 0.191 229 E C 1.992 178.589 176.600 -0.005 0.000 0.985 229 E CA 1.159 57.563 56.400 0.006 0.000 0.801 229 E CB -0.249 29.459 29.700 0.013 0.000 0.750 229 E HN 0.488 nan 8.360 nan 0.000 0.452 230 L N 1.472 122.688 121.223 -0.012 0.000 2.046 230 L HA -0.167 4.176 4.340 0.005 0.000 0.208 230 L C 2.492 179.347 176.870 -0.025 0.000 1.077 230 L CA 1.608 56.431 54.840 -0.028 0.000 0.747 230 L CB -0.288 41.756 42.059 -0.025 0.000 0.896 230 L HN -0.057 nan 8.230 nan 0.000 0.432 231 R N -0.584 119.907 120.500 -0.014 0.000 2.083 231 R HA -0.227 4.116 4.340 0.005 0.000 0.237 231 R C 2.568 178.863 176.300 -0.008 0.000 1.137 231 R CA 1.905 57.998 56.100 -0.011 0.000 0.951 231 R CB -0.327 29.969 30.300 -0.006 0.000 0.851 231 R HN 0.349 nan 8.270 nan 0.000 0.434 232 R N 0.304 120.802 120.500 -0.003 0.000 2.073 232 R HA -0.155 4.187 4.340 0.005 0.000 0.234 232 R C 2.387 178.688 176.300 0.002 0.000 1.134 232 R CA 1.579 57.681 56.100 0.003 0.000 0.952 232 R CB -0.394 29.912 30.300 0.010 0.000 0.850 232 R HN 0.286 nan 8.270 nan 0.000 0.433 233 L N 1.067 122.285 121.223 -0.009 0.000 1.994 233 L HA -0.129 4.214 4.340 0.005 0.000 0.208 233 L C 1.976 178.824 176.870 -0.037 0.000 1.071 233 L CA 1.745 56.571 54.840 -0.023 0.000 0.745 233 L CB -0.412 41.607 42.059 -0.067 0.000 0.892 233 L HN 0.245 nan 8.230 nan 0.000 0.431 234 L N -1.311 119.886 121.223 -0.044 0.000 2.217 234 L HA -0.137 4.206 4.340 0.005 0.000 0.211 234 L C 2.292 179.155 176.870 -0.012 0.000 1.107 234 L CA 1.262 56.080 54.840 -0.036 0.000 0.783 234 L CB -1.020 41.017 42.059 -0.036 0.000 0.919 234 L HN 0.284 nan 8.230 nan 0.000 0.442 235 T N -0.387 114.163 114.554 -0.006 0.000 2.746 235 T HA -0.221 4.132 4.350 0.005 0.000 0.267 235 T C 1.960 176.666 174.700 0.009 0.000 1.039 235 T CA 1.416 63.517 62.100 0.002 0.000 1.142 235 T CB -0.032 68.838 68.868 0.003 0.000 0.866 235 T HN 0.248 nan 8.240 nan 0.000 0.444 236 K N 0.683 121.091 120.400 0.013 0.000 2.057 236 K HA -0.057 4.266 4.320 0.005 0.000 0.206 236 K C 2.228 178.845 176.600 0.029 0.000 1.050 236 K CA 0.901 57.203 56.287 0.023 0.000 0.935 236 K CB -0.278 32.242 32.500 0.032 0.000 0.715 236 K HN 0.105 nan 8.250 nan 0.000 0.439 237 V N 1.930 121.860 119.914 0.027 0.000 2.255 237 V HA -0.285 3.838 4.120 0.005 0.000 0.247 237 V C 2.342 178.455 176.094 0.031 0.000 1.051 237 V CA 1.788 64.109 62.300 0.035 0.000 1.018 237 V CB -0.391 31.442 31.823 0.016 0.000 0.641 237 V HN 0.344 nan 8.190 nan 0.000 0.445 238 L N -0.558 120.678 121.223 0.021 0.000 2.083 238 L HA -0.252 4.091 4.340 0.005 0.000 0.209 238 L C 2.628 179.512 176.870 0.023 0.000 1.083 238 L CA 1.814 56.667 54.840 0.021 0.000 0.752 238 L CB -0.570 41.497 42.059 0.014 0.000 0.899 238 L HN 0.431 nan 8.230 nan 0.000 0.433 239 Q N -0.147 119.665 119.800 0.020 0.000 2.079 239 Q HA -0.204 4.139 4.340 0.005 0.000 0.200 239 Q C 2.121 178.135 176.000 0.023 0.000 0.974 239 Q CA 1.261 57.075 55.803 0.020 0.000 0.840 239 Q CB 0.196 28.945 28.738 0.017 0.000 0.898 239 Q HN 0.409 nan 8.270 nan 0.000 0.430 240 E N 0.369 120.585 120.200 0.027 0.000 2.077 240 E HA -0.196 4.156 4.350 0.005 0.000 0.193 240 E C 1.976 178.595 176.600 0.032 0.000 0.989 240 E CA 0.694 57.111 56.400 0.029 0.000 0.800 240 E CB -0.278 29.442 29.700 0.034 0.000 0.746 240 E HN 0.234 nan 8.360 nan 0.000 0.452 241 R N 1.434 121.956 120.500 0.037 0.000 2.073 241 R HA -0.132 4.211 4.340 0.005 0.000 0.234 241 R C 1.277 177.601 176.300 0.040 0.000 1.134 241 R CA 1.395 57.521 56.100 0.043 0.000 0.952 241 R CB -0.384 29.944 30.300 0.047 0.000 0.850 241 R HN 0.068 nan 8.270 nan 0.000 0.433 242 D N -0.634 119.785 120.400 0.032 0.000 2.263 242 D HA -0.074 4.569 4.640 0.005 0.000 0.208 242 D C 1.494 177.811 176.300 0.027 0.000 0.971 242 D CA 1.305 55.322 54.000 0.028 0.000 0.867 242 D CB -0.374 40.439 40.800 0.021 0.000 0.929 242 D HN 0.488 nan 8.370 nan 0.000 0.492 243 G N -0.070 108.746 108.800 0.027 0.000 2.744 243 G HA2 0.056 4.019 3.960 0.005 0.000 0.211 243 G HA3 0.056 4.019 3.960 0.005 0.000 0.211 243 G C 0.723 175.640 174.900 0.028 0.000 1.143 243 G CA -0.109 45.005 45.100 0.024 0.000 0.788 243 G HN 0.185 nan 8.290 nan 0.000 0.534 244 L N 0.389 121.635 121.223 0.038 0.000 2.399 244 L HA 0.388 4.731 4.340 0.005 0.000 0.266 244 L C 0.671 177.581 176.870 0.067 0.000 1.114 244 L CA -1.010 53.861 54.840 0.051 0.000 0.804 244 L CB 0.980 43.080 42.059 0.068 0.000 1.146 244 L HN 0.021 nan 8.230 nan 0.000 0.451 245 R N 1.229 121.781 120.500 0.088 0.000 2.640 245 R HA -0.032 4.311 4.340 0.005 0.000 0.270 245 R C 1.375 177.736 176.300 0.101 0.000 1.024 245 R CA -0.056 56.105 56.100 0.101 0.000 1.085 245 R CB 0.432 30.819 30.300 0.145 0.000 0.963 245 R HN 0.616 nan 8.270 nan 0.000 0.426 246 R N 1.367 121.901 120.500 0.056 0.000 2.133 246 R HA -0.224 4.119 4.340 0.005 0.000 0.245 246 R C 1.622 177.921 176.300 -0.003 0.000 1.137 246 R CA 2.210 58.325 56.100 0.026 0.000 0.947 246 R CB -1.205 29.101 30.300 0.010 0.000 0.865 246 R HN 0.571 nan 8.270 nan 0.000 0.437 247 V N -1.944 117.941 119.914 -0.048 0.000 3.078 247 V HA -0.057 4.066 4.120 0.005 0.000 0.265 247 V C 1.047 176.950 176.094 -0.318 0.000 1.122 247 V CA 1.353 63.547 62.300 -0.177 0.000 1.141 247 V CB -0.732 30.945 31.823 -0.244 0.000 0.735 247 V HN 0.372 nan 8.190 nan 0.000 0.498 248 H N 0.484 119.571 119.070 0.028 0.000 2.528 248 H HA 0.420 4.979 4.556 0.005 0.000 0.282 248 H C 0.458 175.806 175.328 0.035 0.000 1.097 248 H CA -0.247 55.818 56.048 0.028 0.000 1.121 248 H CB 0.460 30.232 29.762 0.018 0.000 1.590 248 H HN 0.425 nan 8.280 nan 0.000 0.553 249 R N 3.223 123.781 120.500 0.098 0.000 2.230 249 R HA 0.190 4.533 4.340 0.005 0.000 0.337 249 R C -2.497 173.857 176.300 0.091 0.000 1.063 249 R CA -1.436 54.715 56.100 0.085 0.000 0.935 249 R CB 0.782 31.118 30.300 0.059 0.000 1.121 249 R HN 0.099 nan 8.270 nan 0.000 0.486 250 P HA 0.210 nan 4.420 nan 0.000 0.278 250 P C -0.949 176.433 177.300 0.137 0.000 1.258 250 P CA -0.486 62.695 63.100 0.135 0.000 0.811 250 P CB 1.336 33.107 31.700 0.118 0.000 1.063 251 A N 1.204 124.135 122.820 0.186 0.000 2.332 251 A HA 0.462 4.785 4.320 0.005 0.000 0.258 251 A C -0.226 177.456 177.584 0.163 0.000 1.087 251 A CA -0.387 51.742 52.037 0.155 0.000 0.802 251 A CB 0.118 19.219 19.000 0.169 0.000 1.042 251 A HN 0.357 nan 8.150 nan 0.000 0.489 252 V N 2.113 122.093 119.914 0.110 0.000 2.487 252 V HA 0.492 4.615 4.120 0.005 0.000 0.298 252 V C -0.701 175.438 176.094 0.074 0.000 1.028 252 V CA -0.237 62.123 62.300 0.101 0.000 0.860 252 V CB 1.007 32.868 31.823 0.064 0.000 0.991 252 V HN 0.718 nan 8.190 nan 0.000 0.427 253 L N 4.869 126.149 121.223 0.094 0.000 2.333 253 L HA 0.739 5.082 4.340 0.005 0.000 0.263 253 L C -0.402 176.499 176.870 0.051 0.000 1.014 253 L CA -0.620 54.251 54.840 0.051 0.000 0.820 253 L CB 2.245 44.321 42.059 0.027 0.000 1.352 253 L HN 0.356 nan 8.230 nan 0.000 0.421 254 V N 1.075 121.004 119.914 0.025 0.000 2.495 254 V HA 0.448 4.571 4.120 0.005 0.000 0.298 254 V C -0.250 175.864 176.094 0.034 0.000 1.031 254 V CA -0.893 61.416 62.300 0.016 0.000 0.871 254 V CB 1.689 33.506 31.823 -0.010 0.000 0.988 254 V HN 0.638 nan 8.190 nan 0.000 0.432 255 K N 5.778 126.210 120.400 0.054 0.000 2.234 255 K HA 0.648 4.971 4.320 0.005 0.000 0.277 255 K C -0.500 176.135 176.600 0.058 0.000 1.038 255 K CA -0.467 55.862 56.287 0.070 0.000 0.888 255 K CB 0.928 33.490 32.500 0.105 0.000 1.091 255 K HN 0.784 nan 8.250 nan 0.000 0.467 256 I N 0.572 121.171 120.570 0.049 0.000 2.863 256 I HA 0.670 4.843 4.170 0.005 0.000 0.311 256 I C -0.243 175.901 176.117 0.045 0.000 1.026 256 I CA -1.150 60.175 61.300 0.041 0.000 1.077 256 I CB 1.939 39.956 38.000 0.029 0.000 1.262 256 I HN 0.588 nan 8.210 nan 0.000 0.461 257 A N 3.832 126.675 122.820 0.039 0.000 2.287 257 A HA 0.605 4.928 4.320 0.005 0.000 0.273 257 A C -1.901 175.702 177.584 0.031 0.000 1.091 257 A CA -1.405 50.654 52.037 0.036 0.000 0.817 257 A CB -0.217 18.800 19.000 0.029 0.000 1.069 257 A HN 0.765 nan 8.150 nan 0.000 0.492 258 P HA 0.111 nan 4.420 nan 0.000 0.261 258 P C -0.453 176.859 177.300 0.021 0.000 1.268 258 P CA 0.438 63.554 63.100 0.027 0.000 0.833 258 P CB 0.419 32.135 31.700 0.027 0.000 1.231 259 D N 0.233 120.644 120.400 0.019 0.000 2.525 259 D HA 0.189 4.832 4.640 0.005 0.000 0.229 259 D C 0.599 176.908 176.300 0.014 0.000 1.202 259 D CA -0.058 53.951 54.000 0.014 0.000 0.828 259 D CB 0.479 41.285 40.800 0.011 0.000 1.008 259 D HN 0.238 nan 8.370 nan 0.000 0.493 260 L N 1.212 122.445 121.223 0.016 0.000 2.371 260 L HA 0.190 4.532 4.340 0.005 0.000 0.272 260 L C 1.484 178.362 176.870 0.014 0.000 1.124 260 L CA -0.392 54.457 54.840 0.015 0.000 0.816 260 L CB 0.857 42.927 42.059 0.017 0.000 1.129 260 L HN -0.024 nan 8.230 nan 0.000 0.448 261 T N -1.389 113.172 114.554 0.012 0.000 2.754 261 T HA 0.090 4.443 4.350 0.005 0.000 0.286 261 T C 1.193 175.900 174.700 0.012 0.000 0.997 261 T CA -0.527 61.580 62.100 0.011 0.000 0.982 261 T CB 1.051 69.924 68.868 0.009 0.000 1.027 261 T HN 0.564 nan 8.240 nan 0.000 0.529 262 S N 0.156 115.864 115.700 0.012 0.000 2.382 262 S HA -0.145 4.328 4.470 0.005 0.000 0.228 262 S C 2.067 176.673 174.600 0.011 0.000 1.027 262 S CA 1.338 59.546 58.200 0.013 0.000 0.991 262 S CB -0.580 62.628 63.200 0.013 0.000 0.823 262 S HN 0.838 nan 8.310 nan 0.000 0.469 263 Q N 1.793 121.598 119.800 0.009 0.000 2.084 263 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 263 Q C 1.347 177.351 176.000 0.007 0.000 0.978 263 Q CA 1.713 57.521 55.803 0.007 0.000 0.844 263 Q CB -0.424 28.318 28.738 0.006 0.000 0.898 263 Q HN 0.367 nan 8.270 nan 0.000 0.426 264 D N 0.075 120.480 120.400 0.008 0.000 2.104 264 D HA -0.157 4.485 4.640 0.005 0.000 0.194 264 D C 1.668 177.973 176.300 0.008 0.000 0.994 264 D CA 1.315 55.320 54.000 0.008 0.000 0.830 264 D CB -0.077 40.728 40.800 0.010 0.000 0.959 264 D HN 0.335 nan 8.370 nan 0.000 0.452 265 K N 0.607 121.013 120.400 0.011 0.000 2.057 265 K HA -0.117 4.206 4.320 0.005 0.000 0.207 265 K C 2.141 178.746 176.600 0.007 0.000 1.049 265 K CA 0.942 57.236 56.287 0.012 0.000 0.931 265 K CB 0.004 32.515 32.500 0.018 0.000 0.714 265 K HN 0.227 nan 8.250 nan 0.000 0.440 266 E N 0.733 120.937 120.200 0.007 0.000 2.077 266 E HA -0.187 4.166 4.350 0.005 0.000 0.193 266 E C 1.606 178.206 176.600 -0.001 0.000 0.989 266 E CA 1.226 57.628 56.400 0.003 0.000 0.800 266 E CB -0.026 29.676 29.700 0.004 0.000 0.746 266 E HN 0.276 nan 8.360 nan 0.000 0.452 267 D N 0.753 121.153 120.400 0.000 0.000 2.097 267 D HA -0.137 4.506 4.640 0.005 0.000 0.195 267 D C 1.983 178.280 176.300 -0.005 0.000 0.989 267 D CA 0.729 54.728 54.000 -0.002 0.000 0.827 267 D CB -0.149 40.651 40.800 -0.000 0.000 0.966 267 D HN 0.095 nan 8.370 nan 0.000 0.456 268 I N 1.486 122.053 120.570 -0.003 0.000 2.163 268 I HA -0.245 3.927 4.170 0.005 0.000 0.243 268 I C 2.517 178.628 176.117 -0.010 0.000 1.085 268 I CA 0.903 62.200 61.300 -0.006 0.000 1.347 268 I CB -1.367 36.633 38.000 -0.001 0.000 1.044 268 I HN -0.101 nan 8.210 nan 0.000 0.408 269 A N 0.071 122.885 122.820 -0.010 0.000 1.908 269 A HA -0.259 4.064 4.320 0.005 0.000 0.218 269 A C 2.643 180.215 177.584 -0.021 0.000 1.181 269 A CA 2.430 54.456 52.037 -0.019 0.000 0.627 269 A CB -0.956 18.033 19.000 -0.019 0.000 0.818 269 A HN 0.453 nan 8.150 nan 0.000 0.445 270 S N -0.735 114.956 115.700 -0.016 0.000 2.356 270 S HA -0.134 4.339 4.470 0.005 0.000 0.223 270 S C 1.918 176.509 174.600 -0.016 0.000 1.032 270 S CA 1.721 59.912 58.200 -0.016 0.000 1.005 270 S CB -0.540 62.654 63.200 -0.011 0.000 0.867 270 S HN 0.308 nan 8.310 nan 0.000 0.449 271 V N 1.501 121.407 119.914 -0.014 0.000 2.343 271 V HA -0.113 4.010 4.120 0.005 0.000 0.247 271 V C 2.513 178.597 176.094 -0.017 0.000 1.051 271 V CA 1.713 64.005 62.300 -0.014 0.000 1.036 271 V CB -0.732 31.083 31.823 -0.014 0.000 0.654 271 V HN 0.426 nan 8.190 nan 0.000 0.451 272 V N -0.238 119.664 119.914 -0.019 0.000 2.332 272 V HA -0.301 3.822 4.120 0.005 0.000 0.248 272 V C 2.415 178.494 176.094 -0.024 0.000 1.055 272 V CA 2.159 64.447 62.300 -0.022 0.000 1.038 272 V CB -0.627 31.181 31.823 -0.025 0.000 0.651 272 V HN 0.550 nan 8.190 nan 0.000 0.450 273 K N -0.670 119.714 120.400 -0.027 0.000 2.167 273 K HA -0.112 4.210 4.320 0.005 0.000 0.203 273 K C 2.204 178.791 176.600 -0.022 0.000 1.052 273 K CA 0.927 57.196 56.287 -0.029 0.000 0.956 273 K CB -0.050 32.429 32.500 -0.034 0.000 0.735 273 K HN 0.521 nan 8.250 nan 0.000 0.451 274 E N 1.157 121.346 120.200 -0.018 0.000 2.072 274 E HA -0.140 4.213 4.350 0.005 0.000 0.191 274 E C 1.698 178.291 176.600 -0.012 0.000 0.985 274 E CA 0.878 57.270 56.400 -0.014 0.000 0.801 274 E CB 0.171 29.864 29.700 -0.011 0.000 0.750 274 E HN 0.219 nan 8.360 nan 0.000 0.452 275 L N -0.854 120.361 121.223 -0.012 0.000 2.446 275 L HA 0.217 4.560 4.340 0.005 0.000 0.219 275 L C 1.323 178.188 176.870 -0.008 0.000 1.116 275 L CA 0.430 55.264 54.840 -0.009 0.000 0.844 275 L CB 0.241 42.295 42.059 -0.009 0.000 0.970 275 L HN 0.364 nan 8.230 nan 0.000 0.457 276 G N 1.402 110.195 108.800 -0.013 0.000 2.204 276 G HA2 -0.252 3.710 3.960 0.005 0.000 0.244 276 G HA3 -0.252 3.710 3.960 0.005 0.000 0.244 276 G C -0.028 174.866 174.900 -0.010 0.000 1.062 276 G CA -0.424 44.669 45.100 -0.013 0.000 0.798 276 G HN 0.135 nan 8.290 nan 0.000 0.496 277 I N 1.065 121.628 120.570 -0.012 0.000 2.775 277 I HA 0.067 4.240 4.170 0.005 0.000 0.290 277 I C 1.556 177.667 176.117 -0.010 0.000 1.203 277 I CA 0.259 61.554 61.300 -0.008 0.000 1.433 277 I CB 0.546 38.539 38.000 -0.012 0.000 1.354 277 I HN 0.209 nan 8.210 nan 0.000 0.579 278 D N 4.185 124.585 120.400 -0.000 0.000 2.269 278 D HA 0.075 4.718 4.640 0.005 0.000 0.208 278 D C 0.822 177.108 176.300 -0.024 0.000 0.963 278 D CA 1.023 55.021 54.000 -0.004 0.000 0.864 278 D CB 0.301 41.113 40.800 0.019 0.000 0.936 278 D HN 0.728 nan 8.370 nan 0.000 0.505 279 G N -0.640 108.144 108.800 -0.026 0.000 2.349 279 G HA2 0.479 4.442 3.960 0.005 0.000 0.294 279 G HA3 0.479 4.442 3.960 0.005 0.000 0.294 279 G C -1.999 172.882 174.900 -0.033 0.000 1.380 279 G CA -0.838 44.235 45.100 -0.046 0.000 0.811 279 G HN 0.036 nan 8.290 nan 0.000 0.519 280 L N 0.037 121.239 121.223 -0.035 0.000 2.388 280 L HA 0.636 4.979 4.340 0.005 0.000 0.264 280 L C -0.672 176.193 176.870 -0.009 0.000 0.998 280 L CA -1.093 53.740 54.840 -0.012 0.000 0.817 280 L CB 2.346 44.404 42.059 -0.002 0.000 1.338 280 L HN 0.324 nan 8.230 nan 0.000 0.414 281 I N 3.021 123.603 120.570 0.019 0.000 2.355 281 I HA 0.293 4.466 4.170 0.005 0.000 0.288 281 I C -0.139 176.005 176.117 0.046 0.000 0.999 281 I CA -0.584 60.740 61.300 0.039 0.000 1.163 281 I CB 1.601 39.648 38.000 0.077 0.000 1.316 281 I HN 0.154 nan 8.210 nan 0.000 0.454 282 V N 5.432 125.371 119.914 0.043 0.000 2.461 282 V HA 0.318 4.441 4.120 0.005 0.000 0.275 282 V C 0.722 176.846 176.094 0.051 0.000 1.047 282 V CA -0.231 62.096 62.300 0.044 0.000 0.955 282 V CB 0.902 32.750 31.823 0.041 0.000 0.988 282 V HN 1.022 nan 8.190 nan 0.000 0.471 283 T N 3.066 117.650 114.554 0.048 0.000 0.557 283 T HA -0.213 4.140 4.350 0.005 0.000 0.772 283 T C -0.159 174.576 174.700 0.059 0.000 0.992 283 T CA 0.776 62.905 62.100 0.049 0.000 4.067 283 T CB -0.541 68.353 68.868 0.043 0.000 2.297 283 T HN 0.960 nan 8.240 nan 0.000 0.397 284 N N 2.238 120.974 118.700 0.060 0.000 2.547 284 N HA 0.545 5.288 4.740 0.005 0.000 0.301 284 N C 0.751 176.294 175.510 0.055 0.000 1.328 284 N CA 0.349 53.441 53.050 0.070 0.000 0.932 284 N CB 0.915 39.445 38.487 0.072 0.000 1.104 284 N HN 1.107 nan 8.380 nan 0.000 0.548 285 T N -2.125 112.459 114.554 0.050 0.000 2.828 285 T HA 0.208 4.561 4.350 0.005 0.000 0.290 285 T C 0.428 175.143 174.700 0.025 0.000 1.019 285 T CA -0.437 61.684 62.100 0.034 0.000 1.031 285 T CB 0.663 69.548 68.868 0.028 0.000 1.001 285 T HN 0.390 nan 8.240 nan 0.000 0.531 286 T N 0.036 114.600 114.554 0.018 0.000 2.859 286 T HA 0.403 4.756 4.350 0.005 0.000 0.281 286 T C 1.108 175.811 174.700 0.005 0.000 1.005 286 T CA -0.457 61.651 62.100 0.012 0.000 1.025 286 T CB 0.813 69.688 68.868 0.012 0.000 0.977 286 T HN 0.781 nan 8.240 nan 0.000 0.458 287 V N 2.398 122.312 119.914 0.001 0.000 3.649 287 V HA 0.281 4.404 4.120 0.005 0.000 0.275 287 V C 1.088 177.178 176.094 -0.007 0.000 1.281 287 V CA 0.317 62.613 62.300 -0.005 0.000 1.143 287 V CB -1.209 30.610 31.823 -0.007 0.000 0.892 287 V HN 0.810 nan 8.190 nan 0.000 0.441 288 S N 1.227 116.925 115.700 -0.004 0.000 2.645 288 S HA 0.570 5.043 4.470 0.005 0.000 0.266 288 S C 0.157 174.752 174.600 -0.008 0.000 1.258 288 S CA -0.702 57.495 58.200 -0.005 0.000 0.990 288 S CB 1.188 64.387 63.200 -0.001 0.000 0.967 288 S HN 0.454 nan 8.310 nan 0.000 0.556 289 R N 1.596 122.089 120.500 -0.011 0.000 2.513 289 R HA 0.392 4.735 4.340 0.005 0.000 0.283 289 R C -2.953 173.339 176.300 -0.012 0.000 1.535 289 R CA -1.694 54.398 56.100 -0.014 0.000 1.315 289 R CB 0.247 30.534 30.300 -0.022 0.000 1.163 289 R HN 0.578 nan 8.270 nan 0.000 0.573 290 P HA -0.054 nan 4.420 nan 0.000 0.264 290 P C -0.210 177.084 177.300 -0.010 0.000 1.179 290 P CA 0.256 63.352 63.100 -0.007 0.000 0.763 290 P CB 0.596 32.293 31.700 -0.005 0.000 0.806 291 A N 2.586 125.400 122.820 -0.009 0.000 2.483 291 A HA 0.463 4.785 4.320 0.005 0.000 0.238 291 A C 1.516 179.094 177.584 -0.011 0.000 1.070 291 A CA 0.669 52.700 52.037 -0.011 0.000 0.770 291 A CB -0.717 18.278 19.000 -0.009 0.000 1.008 291 A HN 0.898 nan 8.150 nan 0.000 0.497 292 G N 0.448 109.241 108.800 -0.012 0.000 2.238 292 G HA2 -0.175 3.787 3.960 0.005 0.000 0.217 292 G HA3 -0.175 3.787 3.960 0.005 0.000 0.217 292 G C 0.226 175.117 174.900 -0.015 0.000 0.996 292 G CA -0.021 45.071 45.100 -0.013 0.000 0.632 292 G HN 0.835 nan 8.290 nan 0.000 0.503 293 L N 1.032 122.245 121.223 -0.016 0.000 2.578 293 L HA 0.140 4.483 4.340 0.005 0.000 0.279 293 L C 1.658 178.516 176.870 -0.019 0.000 1.227 293 L CA 0.272 55.101 54.840 -0.018 0.000 0.900 293 L CB 0.637 42.685 42.059 -0.019 0.000 1.144 293 L HN 0.176 nan 8.230 nan 0.000 0.496 294 Q N 2.329 122.117 119.800 -0.020 0.000 2.378 294 Q HA 0.144 4.487 4.340 0.005 0.000 0.229 294 Q C 0.937 176.927 176.000 -0.017 0.000 0.882 294 Q CA 0.265 56.057 55.803 -0.018 0.000 0.936 294 Q CB 0.482 29.209 28.738 -0.018 0.000 1.092 294 Q HN 0.822 nan 8.270 nan 0.000 0.535 295 G N 0.840 109.631 108.800 -0.015 0.000 2.287 295 G HA2 0.140 4.103 3.960 0.005 0.000 0.235 295 G HA3 0.140 4.103 3.960 0.005 0.000 0.235 295 G C 1.002 175.892 174.900 -0.018 0.000 1.258 295 G CA 0.532 45.627 45.100 -0.008 0.000 0.884 295 G HN 0.253 nan 8.290 nan 0.000 0.518 296 A N 2.336 125.148 122.820 -0.014 0.000 1.972 296 A HA -0.013 4.310 4.320 0.005 0.000 0.219 296 A C 2.041 179.594 177.584 -0.052 0.000 1.169 296 A CA 0.929 52.950 52.037 -0.026 0.000 0.635 296 A CB -0.148 18.843 19.000 -0.016 0.000 0.810 296 A HN 0.639 nan 8.150 nan 0.000 0.446 297 L N 0.085 121.275 121.223 -0.055 0.000 2.653 297 L HA 0.080 4.423 4.340 0.005 0.000 0.232 297 L C 2.152 178.941 176.870 -0.134 0.000 1.169 297 L CA 0.177 54.941 54.840 -0.127 0.000 0.951 297 L CB -0.344 41.647 42.059 -0.114 0.000 1.181 297 L HN 0.525 nan 8.230 nan 0.000 0.460 298 R N -0.803 119.648 120.500 -0.082 0.000 2.159 298 R HA -0.091 4.252 4.340 0.005 0.000 0.237 298 R C 1.325 177.572 176.300 -0.088 0.000 1.131 298 R CA 1.467 57.527 56.100 -0.068 0.000 0.982 298 R CB -0.502 29.771 30.300 -0.045 0.000 0.868 298 R HN 0.127 nan 8.270 nan 0.000 0.453 299 S N 0.628 116.262 115.700 -0.111 0.000 2.634 299 S HA 0.106 4.579 4.470 0.005 0.000 0.221 299 S C -0.338 174.168 174.600 -0.157 0.000 0.952 299 S CA -0.283 57.850 58.200 -0.111 0.000 0.930 299 S CB 0.111 63.257 63.200 -0.090 0.000 0.780 299 S HN 0.279 nan 8.310 nan 0.000 0.498 300 E N 2.305 122.362 120.200 -0.238 0.000 2.383 300 E HA 0.118 4.471 4.350 0.005 0.000 0.264 300 E C 0.094 176.582 176.600 -0.185 0.000 1.050 300 E CA 0.244 56.440 56.400 -0.340 0.000 0.896 300 E CB 0.572 29.837 29.700 -0.725 0.000 0.982 300 E HN 0.054 nan 8.360 nan 0.000 0.424 301 T N 1.189 115.660 114.554 -0.138 0.000 2.919 301 T HA 0.508 4.861 4.350 0.005 0.000 0.302 301 T C 0.337 175.022 174.700 -0.025 0.000 1.031 301 T CA 0.479 62.540 62.100 -0.065 0.000 1.127 301 T CB 0.827 69.668 68.868 -0.045 0.000 0.952 301 T HN 0.664 nan 8.240 nan 0.000 0.540 302 G N 0.975 109.766 108.800 -0.016 0.000 2.369 302 G HA2 0.404 4.367 3.960 0.005 0.000 0.295 302 G HA3 0.404 4.367 3.960 0.005 0.000 0.295 302 G C -0.457 174.442 174.900 -0.001 0.000 1.298 302 G CA -0.539 44.563 45.100 0.002 0.000 0.940 302 G HN 0.876 nan 8.290 nan 0.000 0.536 303 G N -0.894 107.910 108.800 0.006 0.000 2.338 303 G HA2 0.672 4.634 3.960 0.005 0.000 0.298 303 G HA3 0.672 4.634 3.960 0.005 0.000 0.298 303 G C -0.474 174.433 174.900 0.011 0.000 1.140 303 G CA -0.247 44.858 45.100 0.007 0.000 0.860 303 G HN 1.236 nan 8.290 nan 0.000 0.470 304 L N 3.027 124.255 121.223 0.008 0.000 2.292 304 L HA 0.682 5.025 4.340 0.005 0.000 0.284 304 L C 0.554 177.431 176.870 0.011 0.000 1.065 304 L CA -0.150 54.695 54.840 0.009 0.000 0.806 304 L CB 1.380 43.442 42.059 0.005 0.000 1.175 304 L HN 0.623 nan 8.230 nan 0.000 0.431 305 S N 2.890 118.594 115.700 0.007 0.000 2.745 305 S HA 1.038 5.511 4.470 0.005 0.000 0.306 305 S C 0.011 174.624 174.600 0.022 0.000 1.137 305 S CA -0.199 58.005 58.200 0.006 0.000 0.900 305 S CB 1.306 64.489 63.200 -0.029 0.000 1.176 305 S HN 1.735 nan 8.310 nan 0.000 0.520 306 G N 1.132 109.952 108.800 0.033 0.000 2.587 306 G HA2 -0.181 3.782 3.960 0.005 0.000 0.212 306 G HA3 -0.181 3.782 3.960 0.005 0.000 0.212 306 G C 0.323 175.245 174.900 0.036 0.000 1.327 306 G CA 0.139 45.270 45.100 0.050 0.000 0.898 306 G HN 0.906 nan 8.290 nan 0.000 0.551 307 K N 0.764 121.178 120.400 0.022 0.000 2.074 307 K HA -0.108 4.215 4.320 0.005 0.000 0.209 307 K C -0.142 176.465 176.600 0.011 0.000 1.048 307 K CA 2.251 58.548 56.287 0.018 0.000 0.926 307 K CB -0.872 31.629 32.500 0.001 0.000 0.713 307 K HN 0.302 nan 8.250 nan 0.000 0.444 308 P HA -0.137 nan 4.420 nan 0.000 0.221 308 P C 0.969 178.275 177.300 0.009 0.000 1.145 308 P CA 0.824 63.925 63.100 0.003 0.000 0.795 308 P CB 0.112 31.811 31.700 -0.002 0.000 0.775 309 L N -1.417 119.815 121.223 0.016 0.000 2.477 309 L HA 0.213 4.556 4.340 0.005 0.000 0.220 309 L C 2.304 179.189 176.870 0.025 0.000 1.106 309 L CA 0.870 55.722 54.840 0.021 0.000 0.851 309 L CB -0.594 41.480 42.059 0.025 0.000 0.994 309 L HN -0.294 nan 8.230 nan 0.000 0.462 310 R N 0.138 120.654 120.500 0.027 0.000 2.154 310 R HA -0.255 4.088 4.340 0.005 0.000 0.236 310 R C 1.622 177.936 176.300 0.023 0.000 1.121 310 R CA 2.678 58.795 56.100 0.029 0.000 0.915 310 R CB -0.456 29.862 30.300 0.030 0.000 0.856 310 R HN 0.378 nan 8.270 nan 0.000 0.431 311 D N 0.150 120.561 120.400 0.017 0.000 2.178 311 D HA -0.132 4.510 4.640 0.005 0.000 0.202 311 D C 1.715 178.024 176.300 0.015 0.000 0.974 311 D CA 0.651 54.659 54.000 0.013 0.000 0.841 311 D CB -0.200 40.605 40.800 0.008 0.000 0.953 311 D HN 0.176 nan 8.370 nan 0.000 0.478 312 L N 0.335 121.568 121.223 0.016 0.000 2.046 312 L HA -0.127 4.216 4.340 0.005 0.000 0.208 312 L C 2.146 179.030 176.870 0.023 0.000 1.077 312 L CA 1.613 56.464 54.840 0.017 0.000 0.747 312 L CB -0.903 41.165 42.059 0.016 0.000 0.896 312 L HN -0.037 nan 8.230 nan 0.000 0.432 313 S N -1.737 113.979 115.700 0.026 0.000 2.355 313 S HA -0.186 4.287 4.470 0.005 0.000 0.222 313 S C 1.922 176.540 174.600 0.030 0.000 1.031 313 S CA 1.774 59.993 58.200 0.031 0.000 0.993 313 S CB -0.510 62.712 63.200 0.036 0.000 0.859 313 S HN 0.644 nan 8.310 nan 0.000 0.453 314 T N 2.375 116.943 114.554 0.024 0.000 2.720 314 T HA -0.089 4.263 4.350 0.005 0.000 0.268 314 T C 1.987 176.702 174.700 0.024 0.000 1.037 314 T CA 1.378 63.490 62.100 0.019 0.000 1.144 314 T CB -0.370 68.504 68.868 0.010 0.000 0.864 314 T HN 0.393 nan 8.240 nan 0.000 0.444 315 Q N 0.632 120.445 119.800 0.023 0.000 2.170 315 Q HA -0.052 4.290 4.340 0.005 0.000 0.203 315 Q C 2.567 178.592 176.000 0.042 0.000 0.976 315 Q CA 1.319 57.138 55.803 0.027 0.000 0.858 315 Q CB -0.864 27.886 28.738 0.019 0.000 0.907 315 Q HN 0.516 nan 8.270 nan 0.000 0.433 316 T N 1.400 115.978 114.554 0.040 0.000 2.821 316 T HA -0.026 4.327 4.350 0.005 0.000 0.267 316 T C 2.034 176.770 174.700 0.060 0.000 1.046 316 T CA 0.669 62.797 62.100 0.046 0.000 1.139 316 T CB -0.111 68.780 68.868 0.038 0.000 0.871 316 T HN 0.180 nan 8.240 nan 0.000 0.454 317 I N 0.654 121.260 120.570 0.059 0.000 2.226 317 I HA -0.160 4.013 4.170 0.005 0.000 0.245 317 I C 2.852 179.041 176.117 0.120 0.000 1.100 317 I CA 1.213 62.555 61.300 0.071 0.000 1.374 317 I CB -0.307 37.719 38.000 0.043 0.000 1.057 317 I HN 0.106 nan 8.210 nan 0.000 0.413 318 R N 0.810 121.385 120.500 0.124 0.000 2.091 318 R HA -0.247 4.096 4.340 0.005 0.000 0.238 318 R C 2.254 178.715 176.300 0.268 0.000 1.136 318 R CA 2.016 58.250 56.100 0.224 0.000 0.959 318 R CB -0.156 30.207 30.300 0.105 0.000 0.856 318 R HN 0.377 nan 8.270 nan 0.000 0.437 319 E N -0.375 119.918 120.200 0.155 0.000 2.047 319 E HA -0.179 4.174 4.350 0.005 0.000 0.191 319 E C 1.897 178.562 176.600 0.108 0.000 0.987 319 E CA 1.206 57.681 56.400 0.126 0.000 0.799 319 E CB 0.112 29.858 29.700 0.076 0.000 0.752 319 E HN 0.204 nan 8.360 nan 0.000 0.449 320 M N -0.219 119.437 119.600 0.094 0.000 2.229 320 M HA -0.137 4.346 4.480 0.005 0.000 0.264 320 M C 2.095 178.426 176.300 0.051 0.000 1.063 320 M CA 1.255 56.590 55.300 0.059 0.000 1.114 320 M CB -1.129 31.501 32.600 0.050 0.000 1.387 320 M HN 0.251 nan 8.290 nan 0.000 0.420 321 Y N 1.255 121.526 120.300 -0.048 0.000 2.145 321 Y HA -0.185 4.368 4.550 0.006 0.000 0.286 321 Y C 2.437 178.234 175.900 -0.173 0.000 1.145 321 Y CA 2.213 60.227 58.100 -0.143 0.000 1.148 321 Y CB -0.340 37.976 38.460 -0.241 0.000 0.981 321 Y HN 0.202 nan 8.280 nan 0.000 0.507 322 A N 0.080 122.907 122.820 0.011 0.000 1.898 322 A HA -0.142 4.181 4.320 0.005 0.000 0.216 322 A C 2.235 179.785 177.584 -0.057 0.000 1.181 322 A CA 1.729 53.759 52.037 -0.011 0.000 0.620 322 A CB -1.149 17.954 19.000 0.171 0.000 0.819 322 A HN 0.545 nan 8.150 nan 0.000 0.442 323 L N 0.014 121.221 121.223 -0.026 0.000 2.265 323 L HA -0.106 4.237 4.340 0.005 0.000 0.215 323 L C 2.195 179.020 176.870 -0.074 0.000 1.117 323 L CA 1.573 56.393 54.840 -0.033 0.000 0.782 323 L CB -0.434 41.620 42.059 -0.010 0.000 0.914 323 L HN 0.636 nan 8.230 nan 0.000 0.441 324 T N -5.410 109.067 114.554 -0.128 0.000 3.134 324 T HA 0.164 4.517 4.350 0.005 0.000 0.260 324 T C 0.625 175.187 174.700 -0.230 0.000 1.027 324 T CA -0.378 61.630 62.100 -0.155 0.000 0.913 324 T CB 0.441 69.222 68.868 -0.145 0.000 1.046 324 T HN 0.109 nan 8.240 nan 0.000 0.553 325 Q N 0.538 120.182 119.800 -0.261 0.000 2.461 325 Q HA -0.150 4.192 4.340 0.005 0.000 0.273 325 Q C 1.295 177.023 176.000 -0.453 0.000 1.163 325 Q CA 1.153 56.786 55.803 -0.284 0.000 0.929 325 Q CB -2.329 26.311 28.738 -0.163 0.000 1.334 325 Q HN 1.145 nan 8.270 nan 0.000 0.499 326 G N -0.978 107.308 108.800 -0.857 0.000 2.180 326 G HA2 -0.425 3.538 3.960 0.005 0.000 0.263 326 G HA3 -0.425 3.538 3.960 0.005 0.000 0.263 326 G C 0.702 175.334 174.900 -0.447 0.000 0.989 326 G CA 0.764 45.173 45.100 -1.152 0.000 0.692 326 G HN 0.494 nan 8.290 nan 0.000 0.526 327 R N -1.071 119.247 120.500 -0.304 0.000 2.334 327 R HA 0.330 4.673 4.340 0.005 0.000 0.216 327 R C 0.295 176.521 176.300 -0.123 0.000 0.905 327 R CA 0.345 56.347 56.100 -0.164 0.000 1.064 327 R CB 0.877 31.101 30.300 -0.126 0.000 1.046 327 R HN 0.312 nan 8.270 nan 0.000 0.508 328 V N 2.966 122.795 119.914 -0.141 0.000 2.350 328 V HA 0.265 4.387 4.120 0.005 0.000 0.285 328 V C -2.292 173.766 176.094 -0.062 0.000 1.014 328 V CA -2.421 59.826 62.300 -0.088 0.000 0.831 328 V CB 1.595 33.370 31.823 -0.080 0.000 1.000 328 V HN -0.054 nan 8.190 nan 0.000 0.433 329 P HA 0.183 nan 4.420 nan 0.000 0.264 329 P C -0.608 176.658 177.300 -0.057 0.000 1.183 329 P CA 0.500 63.565 63.100 -0.059 0.000 0.763 329 P CB 0.465 32.110 31.700 -0.091 0.000 0.807 330 I N 3.655 124.199 120.570 -0.042 0.000 2.498 330 I HA 0.309 4.482 4.170 0.005 0.000 0.290 330 I C -0.413 175.663 176.117 -0.067 0.000 1.032 330 I CA -0.914 60.367 61.300 -0.032 0.000 1.073 330 I CB 1.812 39.832 38.000 0.033 0.000 1.251 330 I HN 0.096 nan 8.210 nan 0.000 0.426 331 I N 5.009 125.543 120.570 -0.061 0.000 2.312 331 I HA 0.378 4.551 4.170 0.005 0.000 0.290 331 I C 0.705 176.835 176.117 0.022 0.000 1.008 331 I CA -0.063 61.215 61.300 -0.037 0.000 1.226 331 I CB 1.354 39.341 38.000 -0.021 0.000 1.371 331 I HN 0.530 nan 8.210 nan 0.000 0.468 332 G N 5.857 114.675 108.800 0.030 0.000 2.353 332 G HA2 0.613 4.576 3.960 0.005 0.000 0.284 332 G HA3 0.613 4.576 3.960 0.005 0.000 0.284 332 G C -0.880 174.059 174.900 0.065 0.000 1.172 332 G CA -0.273 44.851 45.100 0.040 0.000 0.854 332 G HN 0.405 nan 8.290 nan 0.000 0.485 333 V N 0.622 120.574 119.914 0.064 0.000 2.851 333 V HA 0.934 5.057 4.120 0.005 0.000 0.307 333 V C 0.230 176.363 176.094 0.066 0.000 1.129 333 V CA -0.120 62.224 62.300 0.074 0.000 0.932 333 V CB 1.563 33.436 31.823 0.084 0.000 1.024 333 V HN 1.726 nan 8.190 nan 0.000 0.426 334 G N 1.671 110.512 108.800 0.069 0.000 2.588 334 G HA2 0.535 4.498 3.960 0.005 0.000 0.239 334 G HA3 0.535 4.498 3.960 0.005 0.000 0.239 334 G C 0.485 175.420 174.900 0.058 0.000 1.275 334 G CA -0.044 45.092 45.100 0.060 0.000 1.181 334 G HN 2.187 nan 8.290 nan 0.000 0.595 335 G N -0.565 108.274 108.800 0.065 0.000 2.198 335 G HA2 0.005 3.968 3.960 0.005 0.000 0.260 335 G HA3 0.005 3.968 3.960 0.005 0.000 0.260 335 G C 0.553 175.502 174.900 0.082 0.000 1.025 335 G CA 0.606 45.747 45.100 0.068 0.000 0.769 335 G HN 1.776 nan 8.290 nan 0.000 0.507 336 V N 0.430 120.399 119.914 0.092 0.000 2.455 336 V HA 0.607 4.730 4.120 0.005 0.000 0.273 336 V C 1.115 177.289 176.094 0.133 0.000 1.045 336 V CA 1.111 63.468 62.300 0.095 0.000 0.976 336 V CB 1.518 33.393 31.823 0.088 0.000 0.993 336 V HN 0.471 nan 8.190 nan 0.000 0.475 337 S N 2.504 118.285 115.700 0.134 0.000 2.820 337 S HA 0.261 4.734 4.470 0.005 0.000 0.265 337 S C 0.265 174.923 174.600 0.095 0.000 1.043 337 S CA 0.352 58.670 58.200 0.197 0.000 1.245 337 S CB 0.211 63.610 63.200 0.332 0.000 1.187 337 S HN 0.991 nan 8.310 nan 0.000 0.673 338 S N -1.386 114.341 115.700 0.044 0.000 2.656 338 S HA 0.665 5.138 4.470 0.005 0.000 0.273 338 S C 1.160 175.752 174.600 -0.012 0.000 1.168 338 S CA -0.102 58.092 58.200 -0.011 0.000 0.817 338 S CB 0.579 63.762 63.200 -0.027 0.000 1.146 338 S HN 0.148 nan 8.310 nan 0.000 0.475 339 G N 0.263 109.043 108.800 -0.034 0.000 2.418 339 G HA2 -0.200 3.762 3.960 0.005 0.000 0.217 339 G HA3 -0.200 3.762 3.960 0.005 0.000 0.217 339 G C 1.152 176.046 174.900 -0.010 0.000 1.158 339 G CA 1.167 46.251 45.100 -0.027 0.000 0.771 339 G HN 0.840 nan 8.290 nan 0.000 0.545 340 Q N 0.192 119.987 119.800 -0.008 0.000 2.084 340 Q HA -0.155 4.188 4.340 0.005 0.000 0.202 340 Q C 1.979 177.981 176.000 0.003 0.000 0.978 340 Q CA 1.747 57.550 55.803 -0.000 0.000 0.844 340 Q CB -0.143 28.594 28.738 -0.002 0.000 0.898 340 Q HN 0.369 nan 8.270 nan 0.000 0.426 341 D N 0.304 120.709 120.400 0.009 0.000 2.123 341 D HA -0.171 4.472 4.640 0.005 0.000 0.196 341 D C 1.728 178.037 176.300 0.015 0.000 0.992 341 D CA 1.482 55.493 54.000 0.018 0.000 0.833 341 D CB -0.322 40.500 40.800 0.036 0.000 0.954 341 D HN 0.428 nan 8.370 nan 0.000 0.455 342 A N 0.729 123.557 122.820 0.014 0.000 1.873 342 A HA -0.120 4.203 4.320 0.005 0.000 0.215 342 A C 2.162 179.738 177.584 -0.013 0.000 1.186 342 A CA 0.933 52.977 52.037 0.012 0.000 0.616 342 A CB -0.730 18.281 19.000 0.018 0.000 0.823 342 A HN 0.221 nan 8.150 nan 0.000 0.442 343 L N 0.255 121.466 121.223 -0.019 0.000 2.083 343 L HA -0.129 4.214 4.340 0.005 0.000 0.209 343 L C 2.150 178.992 176.870 -0.047 0.000 1.083 343 L CA 2.153 56.967 54.840 -0.044 0.000 0.752 343 L CB -0.638 41.408 42.059 -0.021 0.000 0.899 343 L HN 0.513 nan 8.230 nan 0.000 0.433 344 E N -0.634 119.552 120.200 -0.023 0.000 2.110 344 E HA -0.247 4.106 4.350 0.005 0.000 0.193 344 E C 2.114 178.693 176.600 -0.036 0.000 0.988 344 E CA 1.292 57.678 56.400 -0.023 0.000 0.804 344 E CB -0.058 29.637 29.700 -0.009 0.000 0.745 344 E HN 0.515 nan 8.360 nan 0.000 0.458 345 K N 0.297 120.680 120.400 -0.029 0.000 2.103 345 K HA -0.081 4.241 4.320 0.005 0.000 0.204 345 K C 2.133 178.693 176.600 -0.068 0.000 1.052 345 K CA 0.636 56.905 56.287 -0.031 0.000 0.945 345 K CB 0.066 32.562 32.500 -0.006 0.000 0.722 345 K HN 0.059 nan 8.250 nan 0.000 0.443 346 I N 1.402 121.921 120.570 -0.084 0.000 2.142 346 I HA -0.261 3.912 4.170 0.005 0.000 0.240 346 I C 2.125 178.133 176.117 -0.182 0.000 1.078 346 I CA 1.561 62.781 61.300 -0.133 0.000 1.343 346 I CB -0.994 36.917 38.000 -0.149 0.000 1.046 346 I HN 0.175 nan 8.210 nan 0.000 0.405 347 R N 0.731 121.132 120.500 -0.165 0.000 2.127 347 R HA -0.109 4.234 4.340 0.005 0.000 0.238 347 R C 2.178 178.400 176.300 -0.131 0.000 1.134 347 R CA 1.392 57.401 56.100 -0.152 0.000 0.975 347 R CB -0.380 29.870 30.300 -0.084 0.000 0.865 347 R HN 0.377 nan 8.270 nan 0.000 0.447 348 A N -0.219 122.533 122.820 -0.113 0.000 2.119 348 A HA 0.103 4.426 4.320 0.005 0.000 0.217 348 A C 1.540 179.030 177.584 -0.156 0.000 1.153 348 A CA 1.334 53.334 52.037 -0.062 0.000 0.692 348 A CB 0.057 19.041 19.000 -0.027 0.000 0.799 348 A HN 0.494 nan 8.150 nan 0.000 0.458 349 G N -2.992 105.581 108.800 -0.378 0.000 2.370 349 G HA2 0.265 4.228 3.960 0.005 0.000 0.174 349 G HA3 0.265 4.228 3.960 0.005 0.000 0.174 349 G C 0.271 175.033 174.900 -0.230 0.000 1.002 349 G CA -0.013 44.640 45.100 -0.745 0.000 0.730 349 G HN 1.311 nan 8.290 nan 0.000 0.497 350 A N 0.640 123.378 122.820 -0.137 0.000 2.409 350 A HA 0.753 5.076 4.320 0.005 0.000 0.262 350 A C 1.325 178.850 177.584 -0.099 0.000 1.113 350 A CA 0.995 52.988 52.037 -0.073 0.000 0.790 350 A CB 0.848 19.820 19.000 -0.047 0.000 1.046 350 A HN 0.668 nan 8.150 nan 0.000 0.496 351 S N 1.065 116.702 115.700 -0.106 0.000 2.478 351 S HA 0.268 4.741 4.470 0.005 0.000 0.222 351 S C 0.348 174.824 174.600 -0.206 0.000 1.008 351 S CA 0.537 58.647 58.200 -0.150 0.000 0.928 351 S CB -0.365 62.733 63.200 -0.170 0.000 0.781 351 S HN 0.589 nan 8.310 nan 0.000 0.518 352 L N 0.461 121.571 121.223 -0.188 0.000 2.469 352 L HA 0.669 5.012 4.340 0.005 0.000 0.256 352 L C -0.993 175.893 176.870 0.027 0.000 1.006 352 L CA -1.040 53.712 54.840 -0.147 0.000 0.832 352 L CB 2.170 43.969 42.059 -0.433 0.000 1.421 352 L HN -0.052 nan 8.230 nan 0.000 0.410 353 V N -1.320 118.694 119.914 0.167 0.000 3.102 353 V HA 0.744 4.867 4.120 0.005 0.000 0.312 353 V C -1.169 175.053 176.094 0.213 0.000 1.135 353 V CA -0.506 61.888 62.300 0.156 0.000 1.022 353 V CB 2.093 33.974 31.823 0.096 0.000 1.056 353 V HN 0.884 nan 8.190 nan 0.000 0.436 354 Q N 1.187 121.060 119.800 0.123 0.000 2.501 354 Q HA 0.849 5.192 4.340 0.005 0.000 0.288 354 Q C -1.643 174.393 176.000 0.060 0.000 1.051 354 Q CA -0.849 54.973 55.803 0.031 0.000 0.788 354 Q CB 2.893 31.633 28.738 0.003 0.000 1.469 354 Q HN 0.944 nan 8.270 nan 0.000 0.416 355 L N -2.559 118.691 121.223 0.045 0.000 2.469 355 L HA 0.590 4.933 4.340 0.005 0.000 0.256 355 L C -1.018 175.932 176.870 0.134 0.000 1.006 355 L CA -0.443 54.468 54.840 0.117 0.000 0.832 355 L CB 1.455 43.613 42.059 0.165 0.000 1.421 355 L HN 0.887 nan 8.230 nan 0.000 0.410 356 Y N -0.559 119.743 120.300 0.004 0.000 3.299 356 Y HA -0.019 4.534 4.550 0.004 0.000 0.195 356 Y C 1.554 177.450 175.900 -0.006 0.000 0.972 356 Y CA 0.501 58.586 58.100 -0.025 0.000 1.633 356 Y CB 0.744 39.198 38.460 -0.010 0.000 1.465 356 Y HN 0.672 nan 8.280 nan 0.000 0.367 357 T N 2.003 116.558 114.554 0.003 0.000 2.737 357 T HA -0.247 4.106 4.350 0.005 0.000 0.269 357 T C 1.769 176.481 174.700 0.020 0.000 1.040 357 T CA 1.649 63.679 62.100 -0.115 0.000 1.142 357 T CB -0.620 68.221 68.868 -0.044 0.000 0.861 357 T HN 0.508 nan 8.240 nan 0.000 0.456 358 A N 1.143 124.028 122.820 0.109 0.000 1.940 358 A HA -0.046 4.277 4.320 0.005 0.000 0.219 358 A C 2.233 179.849 177.584 0.053 0.000 1.176 358 A CA 1.380 53.489 52.037 0.120 0.000 0.631 358 A CB -0.789 18.371 19.000 0.268 0.000 0.814 358 A HN 0.435 nan 8.150 nan 0.000 0.446 359 L N 0.514 121.797 121.223 0.100 0.000 2.131 359 L HA -0.127 4.216 4.340 0.005 0.000 0.210 359 L C 2.675 179.537 176.870 -0.014 0.000 1.092 359 L CA 2.744 57.627 54.840 0.072 0.000 0.759 359 L CB -0.803 41.291 42.059 0.058 0.000 0.903 359 L HN 0.573 nan 8.230 nan 0.000 0.435 360 T N -4.116 110.371 114.554 -0.112 0.000 3.035 360 T HA -0.103 4.250 4.350 0.005 0.000 0.268 360 T C 1.508 175.887 174.700 -0.534 0.000 1.109 360 T CA 1.275 63.199 62.100 -0.295 0.000 1.119 360 T CB -0.601 67.994 68.868 -0.456 0.000 0.900 360 T HN 0.343 nan 8.240 nan 0.000 0.503 361 F N -1.025 118.684 119.950 -0.401 0.000 2.453 361 F HA 0.391 4.920 4.527 0.004 0.000 0.284 361 F C 1.709 177.220 175.800 -0.482 0.000 1.065 361 F CA -0.530 57.056 58.000 -0.690 0.000 1.411 361 F CB 0.174 38.342 39.000 -1.387 0.000 1.131 361 F HN 0.152 nan 8.300 nan 0.000 0.582 362 W N 0.408 121.839 121.300 0.218 0.000 3.013 362 W HA 0.475 5.140 4.660 0.009 0.000 0.280 362 W C 1.161 177.755 176.519 0.124 0.000 1.249 362 W CA 0.267 57.700 57.345 0.147 0.000 1.577 362 W CB -0.125 29.394 29.460 0.098 0.000 1.057 362 W HN 0.107 nan 8.180 nan 0.000 0.613 363 G N 1.003 109.953 108.800 0.251 0.000 2.828 363 G HA2 -0.270 3.693 3.960 0.005 0.000 0.463 363 G HA3 -0.270 3.693 3.960 0.005 0.000 0.463 363 G C -1.746 173.161 174.900 0.012 0.000 1.394 363 G CA -0.539 44.667 45.100 0.176 0.000 0.862 363 G HN -0.099 nan 8.290 nan 0.000 0.540 364 P HA -0.078 nan 4.420 nan 0.000 0.218 364 P C -1.163 175.991 177.300 -0.242 0.000 1.152 364 P CA 2.482 65.467 63.100 -0.192 0.000 0.857 364 P CB -0.431 31.153 31.700 -0.195 0.000 0.787 365 P HA -0.116 nan 4.420 nan 0.000 0.221 365 P C 1.639 178.861 177.300 -0.130 0.000 1.145 365 P CA 0.799 63.764 63.100 -0.226 0.000 0.795 365 P CB -0.378 31.184 31.700 -0.230 0.000 0.775 366 V N -0.481 119.401 119.914 -0.053 0.000 2.490 366 V HA -0.200 3.922 4.120 0.005 0.000 0.250 366 V C 2.039 178.079 176.094 -0.090 0.000 1.061 366 V CA 1.724 64.025 62.300 0.002 0.000 1.064 366 V CB -0.748 31.188 31.823 0.188 0.000 0.670 366 V HN -0.064 nan 8.190 nan 0.000 0.461 367 V N 0.770 120.569 119.914 -0.191 0.000 2.295 367 V HA -0.142 3.981 4.120 0.005 0.000 0.246 367 V C 2.724 178.658 176.094 -0.268 0.000 1.049 367 V CA 2.198 64.314 62.300 -0.308 0.000 1.024 367 V CB -1.580 29.872 31.823 -0.617 0.000 0.648 367 V HN 0.609 nan 8.190 nan 0.000 0.447 368 G N -0.665 107.983 108.800 -0.253 0.000 2.408 368 G HA2 -0.269 3.694 3.960 0.005 0.000 0.217 368 G HA3 -0.269 3.694 3.960 0.005 0.000 0.217 368 G C 1.646 176.302 174.900 -0.406 0.000 1.150 368 G CA 0.958 45.867 45.100 -0.319 0.000 0.776 368 G HN 0.472 nan 8.290 nan 0.000 0.542 369 K N 0.150 120.398 120.400 -0.254 0.000 2.009 369 K HA -0.079 4.244 4.320 0.005 0.000 0.210 369 K C 2.589 179.056 176.600 -0.222 0.000 1.049 369 K CA 1.488 57.644 56.287 -0.217 0.000 0.929 369 K CB -0.345 32.063 32.500 -0.153 0.000 0.714 369 K HN 0.178 nan 8.250 nan 0.000 0.440 370 V N 1.871 121.680 119.914 -0.175 0.000 2.287 370 V HA -0.282 3.841 4.120 0.005 0.000 0.248 370 V C 2.274 178.267 176.094 -0.170 0.000 1.053 370 V CA 1.970 64.196 62.300 -0.124 0.000 1.027 370 V CB -0.419 31.370 31.823 -0.056 0.000 0.646 370 V HN 0.377 nan 8.190 nan 0.000 0.447 371 K N -0.351 119.886 120.400 -0.273 0.000 2.026 371 K HA -0.210 4.113 4.320 0.005 0.000 0.208 371 K C 2.413 178.761 176.600 -0.420 0.000 1.048 371 K CA 1.652 57.752 56.287 -0.311 0.000 0.929 371 K CB -0.282 31.994 32.500 -0.374 0.000 0.713 371 K HN 0.321 nan 8.250 nan 0.000 0.439 372 R N 1.656 121.722 120.500 -0.724 0.000 2.081 372 R HA -0.156 4.187 4.340 0.005 0.000 0.235 372 R C 1.774 177.988 176.300 -0.143 0.000 1.131 372 R CA 1.661 57.494 56.100 -0.445 0.000 0.960 372 R CB 0.039 30.094 30.300 -0.408 0.000 0.856 372 R HN 0.252 nan 8.270 nan 0.000 0.436 373 E N 0.360 120.473 120.200 -0.145 0.000 2.106 373 E HA -0.195 4.158 4.350 0.005 0.000 0.192 373 E C 1.955 178.536 176.600 -0.032 0.000 0.984 373 E CA 0.938 57.295 56.400 -0.070 0.000 0.806 373 E CB -0.100 29.555 29.700 -0.075 0.000 0.750 373 E HN 0.210 nan 8.360 nan 0.000 0.458 374 L N 1.680 122.879 121.223 -0.039 0.000 2.056 374 L HA -0.174 4.169 4.340 0.005 0.000 0.207 374 L C 2.241 179.131 176.870 0.034 0.000 1.078 374 L CA 1.886 56.725 54.840 -0.002 0.000 0.749 374 L CB -0.346 41.711 42.059 -0.003 0.000 0.901 374 L HN 0.052 nan 8.230 nan 0.000 0.433 375 E N -0.531 119.701 120.200 0.052 0.000 2.058 375 E HA -0.262 4.090 4.350 0.005 0.000 0.194 375 E C 2.081 178.732 176.600 0.085 0.000 0.997 375 E CA 1.299 57.758 56.400 0.099 0.000 0.801 375 E CB -0.202 29.603 29.700 0.175 0.000 0.746 375 E HN 0.623 nan 8.360 nan 0.000 0.450 376 A N 0.962 123.820 122.820 0.064 0.000 1.902 376 A HA -0.162 4.161 4.320 0.005 0.000 0.217 376 A C 2.218 179.835 177.584 0.055 0.000 1.181 376 A CA 1.219 53.288 52.037 0.053 0.000 0.623 376 A CB -0.666 18.354 19.000 0.033 0.000 0.818 376 A HN 0.310 nan 8.150 nan 0.000 0.443 377 L N -0.768 120.486 121.223 0.053 0.000 2.093 377 L HA -0.149 4.194 4.340 0.005 0.000 0.208 377 L C 2.545 179.490 176.870 0.125 0.000 1.085 377 L CA 0.830 55.711 54.840 0.069 0.000 0.755 377 L CB -0.465 41.626 42.059 0.055 0.000 0.904 377 L HN 0.375 nan 8.230 nan 0.000 0.435 378 L N -0.358 120.947 121.223 0.137 0.000 2.046 378 L HA -0.245 4.098 4.340 0.005 0.000 0.208 378 L C 2.646 179.639 176.870 0.204 0.000 1.077 378 L CA 1.498 56.475 54.840 0.229 0.000 0.747 378 L CB -0.412 41.741 42.059 0.156 0.000 0.896 378 L HN 0.218 nan 8.230 nan 0.000 0.432 379 K N -0.206 120.265 120.400 0.119 0.000 2.025 379 K HA -0.233 4.090 4.320 0.005 0.000 0.207 379 K C 2.027 178.653 176.600 0.043 0.000 1.049 379 K CA 1.508 57.841 56.287 0.075 0.000 0.933 379 K CB -0.192 32.344 32.500 0.059 0.000 0.714 379 K HN 0.284 nan 8.250 nan 0.000 0.438 380 E N 1.364 121.591 120.200 0.045 0.000 2.160 380 E HA -0.243 4.110 4.350 0.005 0.000 0.195 380 E C 1.365 177.962 176.600 -0.005 0.000 0.991 380 E CA 1.286 57.698 56.400 0.020 0.000 0.810 380 E CB 0.158 29.875 29.700 0.028 0.000 0.742 380 E HN 0.327 nan 8.360 nan 0.000 0.466 381 Q N -1.143 118.662 119.800 0.008 0.000 2.280 381 Q HA 0.147 4.490 4.340 0.005 0.000 0.201 381 Q C 0.616 176.405 176.000 -0.351 0.000 0.890 381 Q CA 0.327 56.070 55.803 -0.100 0.000 0.947 381 Q CB 1.026 29.792 28.738 0.047 0.000 1.081 381 Q HN 0.473 nan 8.270 nan 0.000 0.502 382 G N 0.757 109.428 108.800 -0.215 0.000 2.143 382 G HA2 -0.278 3.684 3.960 0.005 0.000 0.248 382 G HA3 -0.278 3.684 3.960 0.005 0.000 0.248 382 G C -0.234 174.498 174.900 -0.280 0.000 0.991 382 G CA -0.275 44.676 45.100 -0.247 0.000 0.689 382 G HN 0.314 nan 8.290 nan 0.000 0.522 383 F N 0.380 120.336 119.950 0.011 0.000 2.404 383 F HA 0.514 5.043 4.527 0.003 0.000 0.345 383 F C 1.768 177.577 175.800 0.016 0.000 1.110 383 F CA 0.104 58.111 58.000 0.013 0.000 1.130 383 F CB 1.635 40.642 39.000 0.012 0.000 1.129 383 F HN -0.008 nan 8.300 nan 0.000 0.500 384 G N 1.904 110.830 108.800 0.210 0.000 2.471 384 G HA2 0.349 4.312 3.960 0.005 0.000 0.219 384 G HA3 0.349 4.312 3.960 0.005 0.000 0.219 384 G C 0.498 175.469 174.900 0.119 0.000 1.125 384 G CA 0.706 45.881 45.100 0.125 0.000 0.775 384 G HN 0.985 nan 8.290 nan 0.000 0.548 385 G N -2.130 106.752 108.800 0.137 0.000 2.441 385 G HA2 0.319 4.282 3.960 0.005 0.000 0.294 385 G HA3 0.319 4.282 3.960 0.005 0.000 0.294 385 G C 0.436 175.352 174.900 0.026 0.000 1.393 385 G CA 0.119 45.268 45.100 0.082 0.000 0.796 385 G HN 0.123 nan 8.290 nan 0.000 0.494 386 V N 0.376 120.288 119.914 -0.003 0.000 2.282 386 V HA -0.187 3.935 4.120 0.005 0.000 0.249 386 V C 3.146 179.180 176.094 -0.099 0.000 1.057 386 V CA 3.045 65.304 62.300 -0.067 0.000 1.032 386 V CB -1.051 30.754 31.823 -0.030 0.000 0.645 386 V HN 0.876 nan 8.190 nan 0.000 0.447 387 T N -0.335 114.194 114.554 -0.042 0.000 2.699 387 T HA -0.239 4.114 4.350 0.005 0.000 0.268 387 T C 1.612 176.289 174.700 -0.038 0.000 1.036 387 T CA 1.807 63.887 62.100 -0.034 0.000 1.147 387 T CB -0.442 68.428 68.868 0.003 0.000 0.862 387 T HN 0.539 nan 8.240 nan 0.000 0.446 388 D N 1.248 121.643 120.400 -0.009 0.000 2.178 388 D HA 0.012 4.655 4.640 0.005 0.000 0.201 388 D C 2.188 178.446 176.300 -0.071 0.000 0.980 388 D CA 1.063 55.098 54.000 0.058 0.000 0.842 388 D CB -0.213 40.715 40.800 0.214 0.000 0.948 388 D HN 0.470 nan 8.370 nan 0.000 0.472 389 A N 0.723 123.277 122.820 -0.444 0.000 2.123 389 A HA 0.024 4.347 4.320 0.005 0.000 0.214 389 A C 1.041 178.376 177.584 -0.414 0.000 1.152 389 A CA -0.160 51.329 52.037 -0.913 0.000 0.728 389 A CB -0.060 18.130 19.000 -1.349 0.000 0.814 389 A HN 0.046 nan 8.150 nan 0.000 0.464 390 I N 1.167 121.591 120.570 -0.243 0.000 2.872 390 I HA 0.069 4.242 4.170 0.005 0.000 0.287 390 I C 1.568 177.575 176.117 -0.183 0.000 1.197 390 I CA 1.593 62.784 61.300 -0.181 0.000 1.390 390 I CB -1.523 36.422 38.000 -0.092 0.000 1.400 390 I HN 0.495 nan 8.210 nan 0.000 0.544 391 G N 5.256 113.860 108.800 -0.326 0.000 2.155 391 G HA2 -0.328 3.635 3.960 0.005 0.000 0.257 391 G HA3 -0.328 3.635 3.960 0.005 0.000 0.257 391 G C 1.229 176.101 174.900 -0.046 0.000 0.983 391 G CA 0.736 45.580 45.100 -0.427 0.000 0.676 391 G HN 0.858 nan 8.290 nan 0.000 0.528 392 A N 0.240 123.037 122.820 -0.037 0.000 1.958 392 A HA -0.079 4.243 4.320 0.005 0.000 0.221 392 A C 2.036 179.678 177.584 0.096 0.000 1.178 392 A CA 2.379 54.468 52.037 0.087 0.000 0.642 392 A CB -0.355 18.746 19.000 0.169 0.000 0.816 392 A HN 0.451 nan 8.150 nan 0.000 0.453 393 D N -0.882 119.535 120.400 0.028 0.000 2.218 393 D HA -0.115 4.528 4.640 0.005 0.000 0.204 393 D C 1.538 177.787 176.300 -0.085 0.000 0.976 393 D CA 1.070 55.041 54.000 -0.049 0.000 0.853 393 D CB -0.503 40.204 40.800 -0.156 0.000 0.939 393 D HN 0.681 nan 8.370 nan 0.000 0.481 394 H N -0.002 119.074 119.070 0.010 0.000 2.529 394 H HA 0.151 4.710 4.556 0.005 0.000 0.277 394 H C 1.515 176.887 175.328 0.073 0.000 0.999 394 H CA 0.527 56.614 56.048 0.066 0.000 1.256 394 H CB 0.524 30.381 29.762 0.158 0.000 1.402 394 H HN 0.137 nan 8.280 nan 0.000 0.566 395 R N 1.132 121.735 120.500 0.171 0.000 2.312 395 R HA 0.081 4.423 4.340 0.005 0.000 0.205 395 R C 1.042 177.390 176.300 0.080 0.000 0.904 395 R CA -0.136 56.038 56.100 0.124 0.000 1.052 395 R CB 0.608 30.983 30.300 0.125 0.000 1.014 395 R HN 0.303 nan 8.270 nan 0.000 0.503 396 R N 0.000 120.538 120.500 0.063 0.000 2.786 396 R HA 0.000 4.343 4.340 0.005 0.000 0.208 396 R CA 0.000 56.123 56.100 0.038 0.000 0.921 396 R CB 0.000 30.320 30.300 0.033 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535