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 3h4m_1_A DATA FIRST_RESID 158 DATA SEQUENCE AMEVDERPNV RYEDIGGLEK QMQEIREVVE LPLKHPELFE KVGIEPPKGI DATA SEQUENCE LLYGPPGTGK TLLAKAVATE TNATFIRVVG SELVKKFIGE GASLVKDIFK DATA SEQUENCE LAKEKAPSII FIDEIDAIAA KRTDALTGGD REVQRTLMQL LAEMDGFDAR DATA SEQUENCE GDVKIIGATN RPDILDPAIL RPGRFDRIIE VPAPDEKGRL EILKIHTRKM DATA SEQUENCE NLAEDVNLEE IAKMTEGCVG AELKAICTEA GMNAIRELRD YVTMDDFRKA DATA SEQUENCE VEKIMEKKKV K 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 158 A HA 0.000 nan 4.320 nan 0.000 0.244 158 A C 0.000 177.588 177.584 0.007 0.000 1.274 158 A CA 0.000 52.046 52.037 0.014 0.000 0.836 158 A CB 0.000 19.009 19.000 0.016 0.000 0.831 159 M N -0.160 119.439 119.600 -0.001 0.000 2.446 159 M HA 0.739 5.217 4.480 -0.002 0.000 0.294 159 M C -0.871 175.422 176.300 -0.013 0.000 1.158 159 M CA -0.282 55.008 55.300 -0.017 0.000 0.899 159 M CB 2.078 34.653 32.600 -0.042 0.000 1.687 159 M HN 0.519 nan 8.290 nan 0.000 0.455 160 E N 1.672 121.866 120.200 -0.010 0.000 2.156 160 E HA 0.596 4.944 4.350 -0.002 0.000 0.279 160 E C -1.180 175.410 176.600 -0.016 0.000 0.965 160 E CA -0.899 55.505 56.400 0.007 0.000 0.789 160 E CB 2.444 32.171 29.700 0.044 0.000 1.098 160 E HN 0.484 nan 8.360 nan 0.000 0.397 161 V N 2.908 122.821 119.914 -0.003 0.000 2.483 161 V HA 0.239 4.357 4.120 -0.002 0.000 0.295 161 V C -0.362 175.760 176.094 0.047 0.000 1.035 161 V CA -0.564 61.731 62.300 -0.008 0.000 0.896 161 V CB 1.739 33.551 31.823 -0.019 0.000 0.986 161 V HN 0.672 nan 8.190 nan 0.000 0.447 162 D N 3.629 124.086 120.400 0.095 0.000 2.346 162 D HA 0.209 4.848 4.640 -0.002 0.000 0.255 162 D C -0.195 176.165 176.300 0.101 0.000 1.276 162 D CA -0.415 53.656 54.000 0.117 0.000 0.941 162 D CB 1.064 41.979 40.800 0.191 0.000 1.199 162 D HN 0.687 nan 8.370 nan 0.000 0.537 163 E N 2.958 123.188 120.200 0.051 0.000 2.344 163 E HA 0.120 4.469 4.350 -0.002 0.000 0.270 163 E C 0.341 176.959 176.600 0.031 0.000 1.021 163 E CA -0.532 55.890 56.400 0.036 0.000 0.887 163 E CB 0.766 30.475 29.700 0.015 0.000 0.997 163 E HN 0.464 nan 8.360 nan 0.000 0.429 164 R N 0.791 121.308 120.500 0.028 0.000 2.728 164 R HA -0.118 4.220 4.340 -0.002 0.000 0.283 164 R C -2.551 173.744 176.300 -0.007 0.000 0.956 164 R CA -0.141 55.962 56.100 0.006 0.000 0.785 164 R CB -1.786 28.512 30.300 -0.004 0.000 2.035 164 R HN 0.343 nan 8.270 nan 0.000 0.510 165 P HA 0.058 nan 4.420 nan 0.000 0.274 165 P C -0.741 176.494 177.300 -0.109 0.000 1.256 165 P CA -0.334 62.713 63.100 -0.088 0.000 0.795 165 P CB 0.611 32.191 31.700 -0.200 0.000 1.038 166 N N 0.402 119.027 118.700 -0.126 0.000 2.813 166 N HA 0.285 5.024 4.740 -0.002 0.000 0.282 166 N C -1.563 173.859 175.510 -0.146 0.000 1.748 166 N CA -0.220 52.762 53.050 -0.115 0.000 0.860 166 N CB 0.448 38.890 38.487 -0.075 0.000 1.204 166 N HN 0.052 nan 8.380 nan 0.000 0.490 167 V N 3.405 123.197 119.914 -0.203 0.000 2.407 167 V HA 0.438 4.557 4.120 -0.002 0.000 0.291 167 V C -0.030 175.890 176.094 -0.290 0.000 1.018 167 V CA -0.801 61.357 62.300 -0.237 0.000 0.842 167 V CB 1.401 33.048 31.823 -0.294 0.000 0.996 167 V HN 0.410 nan 8.190 nan 0.000 0.426 168 R N 2.939 123.301 120.500 -0.230 0.000 2.664 168 R HA 0.517 4.855 4.340 -0.002 0.000 0.286 168 R C -0.036 176.147 176.300 -0.196 0.000 0.967 168 R CA -0.650 55.303 56.100 -0.244 0.000 0.933 168 R CB 1.117 31.355 30.300 -0.103 0.000 1.146 168 R HN 0.486 nan 8.270 nan 0.000 0.468 169 Y N 0.962 121.235 120.300 -0.045 0.000 2.333 169 Y HA -0.146 4.402 4.550 -0.003 0.000 0.290 169 Y C 1.455 177.329 175.900 -0.044 0.000 1.144 169 Y CA 1.313 59.388 58.100 -0.041 0.000 1.228 169 Y CB -0.208 38.237 38.460 -0.026 0.000 0.985 169 Y HN 0.676 nan 8.280 nan 0.000 0.542 170 E N -0.228 120.031 120.200 0.098 0.000 2.463 170 E HA -0.131 4.217 4.350 -0.002 0.000 0.201 170 E C 0.656 177.245 176.600 -0.018 0.000 1.045 170 E CA 1.071 57.492 56.400 0.034 0.000 0.872 170 E CB -0.213 29.497 29.700 0.017 0.000 0.797 170 E HN 0.440 nan 8.360 nan 0.000 0.538 171 D N -0.789 119.586 120.400 -0.041 0.000 2.469 171 D HA 0.149 4.788 4.640 -0.002 0.000 0.213 171 D C -0.106 176.135 176.300 -0.098 0.000 1.135 171 D CA -0.006 53.934 54.000 -0.100 0.000 0.834 171 D CB 0.703 41.433 40.800 -0.117 0.000 1.009 171 D HN 0.164 nan 8.370 nan 0.000 0.507 172 I N 1.419 121.966 120.570 -0.039 0.000 2.359 172 I HA 0.343 4.511 4.170 -0.002 0.000 0.284 172 I C 0.858 176.975 176.117 -0.000 0.000 1.018 172 I CA -0.735 60.555 61.300 -0.017 0.000 1.173 172 I CB 1.659 39.667 38.000 0.014 0.000 1.326 172 I HN -0.225 nan 8.210 nan 0.000 0.462 173 G N 3.123 111.917 108.800 -0.011 0.000 2.476 173 G HA2 0.449 4.408 3.960 -0.002 0.000 0.286 173 G HA3 0.449 4.408 3.960 -0.002 0.000 0.286 173 G C 0.829 175.735 174.900 0.011 0.000 1.177 173 G CA -0.057 45.041 45.100 -0.003 0.000 0.870 173 G HN 0.986 nan 8.290 nan 0.000 0.528 174 G N -0.838 107.967 108.800 0.008 0.000 2.323 174 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.292 174 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.292 174 G C 0.225 175.130 174.900 0.008 0.000 1.040 174 G CA 0.579 45.684 45.100 0.008 0.000 0.942 174 G HN 0.966 nan 8.290 nan 0.000 0.506 175 L N -0.609 120.621 121.223 0.011 0.000 2.928 175 L HA 0.207 4.545 4.340 -0.002 0.000 0.318 175 L C 1.347 178.222 176.870 0.010 0.000 1.305 175 L CA -0.647 54.199 54.840 0.010 0.000 0.756 175 L CB 0.387 42.456 42.059 0.017 0.000 1.155 175 L HN 0.107 nan 8.230 nan 0.000 0.561 176 E N 0.604 120.806 120.200 0.003 0.000 2.085 176 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 176 E C 1.425 178.021 176.600 -0.006 0.000 0.994 176 E CA 1.466 57.864 56.400 -0.003 0.000 0.801 176 E CB 0.138 29.834 29.700 -0.005 0.000 0.743 176 E HN 0.504 nan 8.360 nan 0.000 0.453 177 K N 0.656 121.055 120.400 -0.002 0.000 2.098 177 K HA -0.025 4.293 4.320 -0.002 0.000 0.203 177 K C 2.255 178.858 176.600 0.005 0.000 1.051 177 K CA 0.863 57.150 56.287 -0.001 0.000 0.957 177 K CB 0.004 32.505 32.500 0.001 0.000 0.738 177 K HN 0.119 nan 8.250 nan 0.000 0.447 178 Q N 0.887 120.691 119.800 0.007 0.000 2.224 178 Q HA -0.149 4.190 4.340 -0.002 0.000 0.203 178 Q C 1.997 178.016 176.000 0.031 0.000 0.970 178 Q CA 1.218 57.031 55.803 0.017 0.000 0.865 178 Q CB -0.399 28.343 28.738 0.006 0.000 0.922 178 Q HN 0.364 nan 8.270 nan 0.000 0.445 179 M N 0.748 120.364 119.600 0.026 0.000 2.132 179 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 179 M C 2.215 178.504 176.300 -0.017 0.000 1.065 179 M CA 1.886 57.206 55.300 0.033 0.000 1.122 179 M CB 0.079 32.701 32.600 0.037 0.000 1.365 179 M HN 0.102 nan 8.290 nan 0.000 0.411 180 Q N 0.737 120.519 119.800 -0.029 0.000 2.119 180 Q HA -0.180 4.159 4.340 -0.002 0.000 0.201 180 Q C 1.768 177.763 176.000 -0.007 0.000 0.972 180 Q CA 2.190 57.967 55.803 -0.043 0.000 0.847 180 Q CB -0.301 28.416 28.738 -0.034 0.000 0.903 180 Q HN 0.719 nan 8.270 nan 0.000 0.433 181 E N -0.462 119.748 120.200 0.017 0.000 2.051 181 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 181 E C 1.953 178.587 176.600 0.056 0.000 0.991 181 E CA 1.256 57.680 56.400 0.039 0.000 0.799 181 E CB -0.183 29.544 29.700 0.045 0.000 0.748 181 E HN 0.463 nan 8.360 nan 0.000 0.449 182 I N 0.250 120.858 120.570 0.063 0.000 2.179 182 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 182 I C 2.690 178.854 176.117 0.080 0.000 1.088 182 I CA 0.960 62.312 61.300 0.087 0.000 1.357 182 I CB -0.161 37.907 38.000 0.115 0.000 1.051 182 I HN 0.074 nan 8.210 nan 0.000 0.409 183 R N 1.293 121.817 120.500 0.040 0.000 2.134 183 R HA -0.257 4.082 4.340 -0.002 0.000 0.248 183 R C 2.034 178.366 176.300 0.053 0.000 1.143 183 R CA 2.300 58.402 56.100 0.003 0.000 0.957 183 R CB -0.333 29.892 30.300 -0.125 0.000 0.867 183 R HN 0.617 nan 8.270 nan 0.000 0.441 184 E N -1.515 118.724 120.200 0.064 0.000 2.447 184 E HA -0.016 4.333 4.350 -0.002 0.000 0.195 184 E C 1.291 177.996 176.600 0.175 0.000 1.028 184 E CA 0.567 57.037 56.400 0.117 0.000 0.876 184 E CB 0.312 30.062 29.700 0.084 0.000 0.885 184 E HN 0.177 nan 8.360 nan 0.000 0.500 185 V N 0.755 120.741 119.914 0.120 0.000 3.661 185 V HA 0.029 4.147 4.120 -0.002 0.000 0.271 185 V C 1.407 177.527 176.094 0.042 0.000 1.315 185 V CA 0.768 63.133 62.300 0.108 0.000 1.072 185 V CB 1.350 33.231 31.823 0.097 0.000 0.830 185 V HN 0.400 nan 8.190 nan 0.000 0.443 186 V N -1.632 118.310 119.914 0.047 0.000 3.165 186 V HA 0.184 4.302 4.120 -0.002 0.000 0.231 186 V C 1.833 177.940 176.094 0.022 0.000 1.365 186 V CA 1.405 63.714 62.300 0.016 0.000 1.286 186 V CB 0.715 32.571 31.823 0.054 0.000 1.081 186 V HN 0.463 nan 8.190 nan 0.000 0.477 187 E N 0.300 120.544 120.200 0.073 0.000 2.017 187 E HA -0.197 4.151 4.350 -0.002 0.000 0.193 187 E C 2.214 178.872 176.600 0.097 0.000 0.997 187 E CA 2.019 58.474 56.400 0.091 0.000 0.804 187 E CB -0.165 29.609 29.700 0.124 0.000 0.757 187 E HN 0.479 nan 8.360 nan 0.000 0.448 188 L N 0.679 121.991 121.223 0.148 0.000 2.043 188 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 188 L C -0.499 176.524 176.870 0.253 0.000 1.075 188 L CA 1.935 56.945 54.840 0.283 0.000 0.752 188 L CB -1.994 40.287 42.059 0.370 0.000 0.891 188 L HN 0.231 nan 8.230 nan 0.000 0.432 189 P HA -0.136 nan 4.420 nan 0.000 0.217 189 P C 2.010 179.174 177.300 -0.227 0.000 1.151 189 P CA 0.685 63.373 63.100 -0.686 0.000 0.828 189 P CB 0.096 31.253 31.700 -0.905 0.000 0.788 190 L N 0.235 121.394 121.223 -0.106 0.000 1.994 190 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 190 L C 1.995 178.836 176.870 -0.048 0.000 1.071 190 L CA 2.089 56.897 54.840 -0.053 0.000 0.745 190 L CB -1.397 40.654 42.059 -0.014 0.000 0.892 190 L HN -0.063 nan 8.230 nan 0.000 0.431 191 K N -1.197 119.180 120.400 -0.039 0.000 2.057 191 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 191 K C 0.203 176.564 176.600 -0.399 0.000 1.049 191 K CA 1.070 57.235 56.287 -0.203 0.000 0.931 191 K CB -0.025 32.377 32.500 -0.163 0.000 0.714 191 K HN 0.454 nan 8.250 nan 0.000 0.440 192 H N -0.739 118.396 119.070 0.110 0.000 2.348 192 H HA 0.158 4.712 4.556 -0.003 0.000 0.232 192 H C -2.239 173.213 175.328 0.206 0.000 1.419 192 H CA -1.701 54.440 56.048 0.154 0.000 1.416 192 H CB 1.270 31.145 29.762 0.187 0.000 1.510 192 H HN 0.090 nan 8.280 nan 0.000 0.507 193 P HA -0.150 nan 4.420 nan 0.000 0.215 193 P C 1.344 178.756 177.300 0.186 0.000 1.157 193 P CA 1.153 64.331 63.100 0.130 0.000 0.859 193 P CB 0.482 32.212 31.700 0.050 0.000 0.786 194 E N -0.336 119.954 120.200 0.150 0.000 2.209 194 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 194 E C 1.860 178.546 176.600 0.144 0.000 0.993 194 E CA 0.803 57.279 56.400 0.126 0.000 0.819 194 E CB -1.529 28.229 29.700 0.096 0.000 0.745 194 E HN 0.170 nan 8.360 nan 0.000 0.477 195 L N -0.375 120.969 121.223 0.201 0.000 2.049 195 L HA 0.082 4.421 4.340 -0.002 0.000 0.203 195 L C 2.000 178.935 176.870 0.110 0.000 1.074 195 L CA 1.489 56.410 54.840 0.136 0.000 0.749 195 L CB -0.543 41.586 42.059 0.116 0.000 0.907 195 L HN 0.062 nan 8.230 nan 0.000 0.439 196 F N 0.224 120.207 119.950 0.054 0.000 2.120 196 F HA -0.270 4.256 4.527 -0.003 0.000 0.300 196 F C 2.672 178.488 175.800 0.027 0.000 1.095 196 F CA 1.903 59.925 58.000 0.037 0.000 1.249 196 F CB -0.332 38.695 39.000 0.045 0.000 0.995 196 F HN 0.226 nan 8.300 nan 0.000 0.480 197 E N 0.902 121.234 120.200 0.219 0.000 2.005 197 E HA -0.246 4.103 4.350 -0.002 0.000 0.198 197 E C 2.130 178.773 176.600 0.072 0.000 1.010 197 E CA 1.686 58.160 56.400 0.123 0.000 0.825 197 E CB -0.201 29.560 29.700 0.101 0.000 0.769 197 E HN 0.274 nan 8.360 nan 0.000 0.456 198 K N -0.104 120.330 120.400 0.056 0.000 2.147 198 K HA -0.078 4.240 4.320 -0.002 0.000 0.205 198 K C 2.112 178.713 176.600 0.003 0.000 1.049 198 K CA 0.765 57.068 56.287 0.027 0.000 0.936 198 K CB -0.117 32.397 32.500 0.023 0.000 0.722 198 K HN -0.006 nan 8.250 nan 0.000 0.446 199 V N -0.836 119.067 119.914 -0.018 0.000 2.307 199 V HA -0.102 4.016 4.120 -0.002 0.000 0.245 199 V C 1.726 177.796 176.094 -0.040 0.000 1.045 199 V CA 2.131 64.397 62.300 -0.057 0.000 1.024 199 V CB -0.189 31.552 31.823 -0.136 0.000 0.651 199 V HN 0.654 nan 8.190 nan 0.000 0.449 200 G N -0.194 108.596 108.800 -0.017 0.000 3.134 200 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.195 200 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.195 200 G C 0.256 175.173 174.900 0.028 0.000 1.054 200 G CA -0.071 45.032 45.100 0.005 0.000 0.828 200 G HN 0.631 nan 8.290 nan 0.000 0.462 201 I N 0.718 121.297 120.570 0.015 0.000 2.696 201 I HA 0.654 4.822 4.170 -0.002 0.000 0.284 201 I C -0.209 176.016 176.117 0.179 0.000 1.129 201 I CA -0.334 61.007 61.300 0.067 0.000 1.410 201 I CB 0.827 38.848 38.000 0.034 0.000 1.399 201 I HN -0.018 nan 8.210 nan 0.000 0.579 202 E N 7.410 127.698 120.200 0.145 0.000 2.130 202 E HA 0.364 4.712 4.350 -0.002 0.000 0.284 202 E C -2.201 174.483 176.600 0.140 0.000 1.018 202 E CA -1.625 54.854 56.400 0.132 0.000 0.817 202 E CB 0.904 30.642 29.700 0.063 0.000 1.078 202 E HN 0.560 nan 8.360 nan 0.000 0.396 203 P HA 0.252 nan 4.420 nan 0.000 0.274 203 P C -2.574 174.705 177.300 -0.034 0.000 1.231 203 P CA -1.436 61.659 63.100 -0.009 0.000 0.790 203 P CB -0.208 31.291 31.700 -0.335 0.000 0.951 204 P HA 0.136 nan 4.420 nan 0.000 0.269 204 P C 0.780 178.024 177.300 -0.092 0.000 1.209 204 P CA 0.090 63.164 63.100 -0.044 0.000 0.776 204 P CB 0.560 32.253 31.700 -0.012 0.000 0.876 205 K N 0.785 121.106 120.400 -0.132 0.000 2.137 205 K HA 0.148 4.466 4.320 -0.002 0.000 0.202 205 K C 1.088 177.558 176.600 -0.216 0.000 1.052 205 K CA 0.772 56.953 56.287 -0.178 0.000 0.961 205 K CB 0.006 32.366 32.500 -0.234 0.000 0.741 205 K HN 0.606 nan 8.250 nan 0.000 0.452 206 G N 1.250 109.869 108.800 -0.301 0.000 2.620 206 G HA2 0.573 4.531 3.960 -0.002 0.000 0.301 206 G HA3 0.573 4.531 3.960 -0.002 0.000 0.301 206 G C -1.428 173.379 174.900 -0.154 0.000 1.347 206 G CA -0.662 44.170 45.100 -0.447 0.000 0.971 206 G HN 0.182 nan 8.290 nan 0.000 0.488 207 I N -0.080 120.549 120.570 0.098 0.000 2.730 207 I HA 0.878 5.047 4.170 -0.002 0.000 0.298 207 I C -1.843 174.527 176.117 0.421 0.000 1.089 207 I CA -1.326 60.123 61.300 0.250 0.000 1.041 207 I CB 2.398 40.496 38.000 0.163 0.000 1.235 207 I HN 0.454 nan 8.210 nan 0.000 0.423 208 L N 6.416 127.841 121.223 0.336 0.000 2.365 208 L HA 0.676 5.015 4.340 -0.002 0.000 0.273 208 L C -1.762 175.228 176.870 0.200 0.000 1.000 208 L CA -0.507 54.471 54.840 0.229 0.000 0.819 208 L CB 1.710 43.846 42.059 0.128 0.000 1.284 208 L HN 0.613 nan 8.230 nan 0.000 0.418 209 L N 5.855 127.181 121.223 0.172 0.000 2.325 209 L HA 0.521 4.860 4.340 -0.002 0.000 0.281 209 L C -0.505 176.487 176.870 0.202 0.000 1.004 209 L CA -0.362 54.585 54.840 0.180 0.000 0.823 209 L CB 1.120 43.292 42.059 0.189 0.000 1.236 209 L HN 0.668 nan 8.230 nan 0.000 0.415 210 Y N 1.507 121.836 120.300 0.049 0.000 2.699 210 Y HA 0.974 5.523 4.550 -0.002 0.000 0.326 210 Y C 0.552 176.477 175.900 0.041 0.000 1.141 210 Y CA -1.092 57.026 58.100 0.031 0.000 1.246 210 Y CB 0.774 39.242 38.460 0.014 0.000 1.426 210 Y HN 0.829 nan 8.280 nan 0.000 0.559 211 G N -0.390 108.518 108.800 0.179 0.000 2.612 211 G HA2 0.032 3.991 3.960 -0.002 0.000 0.686 211 G HA3 0.032 3.991 3.960 -0.002 0.000 0.686 211 G C -3.215 171.726 174.900 0.067 0.000 1.274 211 G CA -0.917 44.218 45.100 0.058 0.000 0.849 211 G HN 0.646 nan 8.290 nan 0.000 0.595 212 P HA 0.210 nan 4.420 nan 0.000 0.270 212 P C -2.385 174.944 177.300 0.048 0.000 1.216 212 P CA -0.512 62.615 63.100 0.045 0.000 0.788 212 P CB -0.322 31.397 31.700 0.032 0.000 0.883 213 P HA 0.140 nan 4.420 nan 0.000 0.278 213 P C 0.432 177.756 177.300 0.040 0.000 1.238 213 P CA 0.414 63.544 63.100 0.050 0.000 0.794 213 P CB 0.327 32.054 31.700 0.044 0.000 0.955 214 G N 1.989 110.816 108.800 0.045 0.000 2.248 214 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.263 214 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.263 214 G C 0.433 175.349 174.900 0.028 0.000 1.082 214 G CA 0.367 45.485 45.100 0.030 0.000 0.863 214 G HN 0.519 nan 8.290 nan 0.000 0.495 215 T N -1.258 113.316 114.554 0.034 0.000 2.985 215 T HA 0.469 4.818 4.350 -0.002 0.000 0.254 215 T C 1.868 176.583 174.700 0.025 0.000 1.021 215 T CA 1.234 63.350 62.100 0.027 0.000 0.957 215 T CB 0.739 69.619 68.868 0.021 0.000 1.047 215 T HN 1.979 nan 8.240 nan 0.000 0.511 216 G N 1.833 110.648 108.800 0.025 0.000 2.151 216 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.140 216 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.140 216 G C 0.744 175.643 174.900 -0.002 0.000 1.020 216 G CA 0.134 45.237 45.100 0.005 0.000 0.688 216 G HN 0.382 nan 8.290 nan 0.000 0.500 217 K N -0.032 120.393 120.400 0.041 0.000 1.985 217 K HA -0.038 4.281 4.320 -0.002 0.000 0.210 217 K C 2.636 179.196 176.600 -0.067 0.000 1.047 217 K CA 1.944 58.293 56.287 0.104 0.000 0.932 217 K CB -0.359 32.293 32.500 0.254 0.000 0.716 217 K HN 0.293 nan 8.250 nan 0.000 0.439 218 T N 2.492 116.893 114.554 -0.254 0.000 2.665 218 T HA -0.179 4.169 4.350 -0.002 0.000 0.268 218 T C 1.841 176.241 174.700 -0.501 0.000 1.035 218 T CA 1.116 62.750 62.100 -0.777 0.000 1.151 218 T CB -0.333 68.277 68.868 -0.430 0.000 0.862 218 T HN 0.113 nan 8.240 nan 0.000 0.438 219 L N 0.232 121.289 121.223 -0.277 0.000 1.978 219 L HA -0.200 4.139 4.340 -0.002 0.000 0.218 219 L C 2.596 179.326 176.870 -0.234 0.000 1.075 219 L CA 1.715 56.415 54.840 -0.234 0.000 0.767 219 L CB -0.643 41.343 42.059 -0.122 0.000 0.890 219 L HN 0.296 nan 8.230 nan 0.000 0.434 220 L N -0.696 120.449 121.223 -0.130 0.000 2.021 220 L HA -0.289 4.049 4.340 -0.002 0.000 0.215 220 L C 2.794 179.615 176.870 -0.082 0.000 1.074 220 L CA 1.651 56.459 54.840 -0.053 0.000 0.760 220 L CB -0.737 41.349 42.059 0.045 0.000 0.889 220 L HN 0.329 nan 8.230 nan 0.000 0.433 221 A N -0.437 122.319 122.820 -0.107 0.000 1.865 221 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 221 A C 2.341 179.826 177.584 -0.164 0.000 1.191 221 A CA 1.751 53.784 52.037 -0.008 0.000 0.623 221 A CB -0.448 18.612 19.000 0.099 0.000 0.826 221 A HN 0.270 nan 8.150 nan 0.000 0.444 222 K N -0.336 119.707 120.400 -0.594 0.000 2.059 222 K HA -0.216 4.103 4.320 -0.002 0.000 0.212 222 K C 2.326 178.667 176.600 -0.432 0.000 1.050 222 K CA 1.452 57.257 56.287 -0.803 0.000 0.927 222 K CB -0.659 31.335 32.500 -0.844 0.000 0.714 222 K HN 0.481 nan 8.250 nan 0.000 0.447 223 A N 1.203 123.781 122.820 -0.402 0.000 1.883 223 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 223 A C 2.497 179.808 177.584 -0.456 0.000 1.186 223 A CA 1.967 53.677 52.037 -0.544 0.000 0.624 223 A CB -0.748 17.852 19.000 -0.667 0.000 0.822 223 A HN 0.107 nan 8.150 nan 0.000 0.444 224 V N -0.214 119.607 119.914 -0.154 0.000 2.407 224 V HA -0.219 3.899 4.120 -0.002 0.000 0.248 224 V C 2.982 179.088 176.094 0.020 0.000 1.055 224 V CA 1.829 64.163 62.300 0.056 0.000 1.049 224 V CB -1.399 30.502 31.823 0.130 0.000 0.662 224 V HN 0.609 nan 8.190 nan 0.000 0.455 225 A N 0.199 123.012 122.820 -0.012 0.000 1.972 225 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 225 A C 2.377 179.949 177.584 -0.021 0.000 1.169 225 A CA 2.386 54.442 52.037 0.031 0.000 0.635 225 A CB -0.800 18.263 19.000 0.105 0.000 0.810 225 A HN 0.533 nan 8.150 nan 0.000 0.446 226 T N -0.708 113.787 114.554 -0.099 0.000 2.851 226 T HA -0.053 4.295 4.350 -0.002 0.000 0.262 226 T C 1.784 176.453 174.700 -0.052 0.000 1.043 226 T CA 1.419 63.460 62.100 -0.099 0.000 1.140 226 T CB -0.149 68.617 68.868 -0.171 0.000 0.872 226 T HN 0.548 nan 8.240 nan 0.000 0.446 227 E N 1.725 121.904 120.200 -0.034 0.000 2.418 227 E HA -0.066 4.283 4.350 -0.002 0.000 0.197 227 E C 1.755 178.392 176.600 0.061 0.000 1.026 227 E CA 1.048 57.485 56.400 0.062 0.000 0.862 227 E CB -0.244 29.597 29.700 0.234 0.000 0.799 227 E HN 0.646 nan 8.360 nan 0.000 0.518 228 T N -3.849 110.727 114.554 0.037 0.000 3.043 228 T HA 0.162 4.511 4.350 -0.002 0.000 0.272 228 T C 0.130 174.839 174.700 0.015 0.000 0.990 228 T CA 0.095 62.213 62.100 0.031 0.000 0.897 228 T CB -0.480 68.412 68.868 0.040 0.000 1.111 228 T HN 0.145 nan 8.240 nan 0.000 0.529 229 N N 1.436 120.142 118.700 0.009 0.000 2.708 229 N HA -0.143 4.596 4.740 -0.002 0.000 0.249 229 N C 0.071 175.587 175.510 0.011 0.000 1.097 229 N CA 0.707 53.760 53.050 0.005 0.000 0.710 229 N CB -1.659 36.828 38.487 0.001 0.000 1.032 229 N HN 0.906 nan 8.380 nan 0.000 0.551 230 A N -0.527 122.307 122.820 0.024 0.000 2.302 230 A HA 0.585 4.903 4.320 -0.002 0.000 0.285 230 A C 0.692 178.306 177.584 0.049 0.000 1.105 230 A CA -0.236 51.819 52.037 0.030 0.000 0.816 230 A CB 0.579 19.604 19.000 0.042 0.000 1.067 230 A HN 0.191 nan 8.150 nan 0.000 0.489 231 T N 2.143 116.717 114.554 0.033 0.000 2.817 231 T HA 0.234 4.583 4.350 -0.002 0.000 0.295 231 T C -0.309 174.443 174.700 0.085 0.000 0.958 231 T CA 0.704 62.829 62.100 0.041 0.000 1.157 231 T CB -0.505 68.359 68.868 -0.007 0.000 0.898 231 T HN 0.376 nan 8.240 nan 0.000 0.536 232 F N 4.925 124.859 119.950 -0.027 0.000 2.410 232 F HA 0.540 5.066 4.527 -0.002 0.000 0.348 232 F C -0.315 175.480 175.800 -0.008 0.000 1.106 232 F CA -1.329 56.659 58.000 -0.020 0.000 1.163 232 F CB 0.311 39.290 39.000 -0.036 0.000 1.129 232 F HN 0.427 nan 8.300 nan 0.000 0.516 233 I N 7.259 127.343 120.570 -0.810 0.000 2.476 233 I HA 0.320 4.488 4.170 -0.002 0.000 0.281 233 I C -0.560 175.147 176.117 -0.684 0.000 1.040 233 I CA -0.602 60.358 61.300 -0.566 0.000 1.094 233 I CB 1.413 39.230 38.000 -0.305 0.000 1.219 233 I HN 0.516 nan 8.210 nan 0.000 0.450 234 R N 5.737 125.936 120.500 -0.502 0.000 2.265 234 R HA 0.683 5.021 4.340 -0.002 0.000 0.319 234 R C -1.391 174.875 176.300 -0.056 0.000 1.006 234 R CA -0.450 55.545 56.100 -0.176 0.000 0.880 234 R CB 1.444 31.780 30.300 0.060 0.000 1.077 234 R HN 0.373 nan 8.270 nan 0.000 0.454 235 V N 5.601 125.500 119.914 -0.025 0.000 2.417 235 V HA 0.235 4.354 4.120 -0.002 0.000 0.291 235 V C -0.246 175.842 176.094 -0.010 0.000 1.024 235 V CA -0.820 61.461 62.300 -0.032 0.000 0.861 235 V CB 1.862 33.652 31.823 -0.056 0.000 0.985 235 V HN 0.522 nan 8.190 nan 0.000 0.436 236 V N 5.274 125.193 119.914 0.007 0.000 2.356 236 V HA 0.261 4.380 4.120 -0.002 0.000 0.258 236 V C 1.633 177.724 176.094 -0.005 0.000 1.065 236 V CA 0.600 62.908 62.300 0.014 0.000 0.935 236 V CB 0.282 32.121 31.823 0.027 0.000 1.061 236 V HN 1.025 nan 8.190 nan 0.000 0.484 237 G N 4.591 113.376 108.800 -0.025 0.000 2.681 237 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.220 237 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.220 237 G C 1.792 176.683 174.900 -0.015 0.000 1.210 237 G CA 1.581 46.661 45.100 -0.032 0.000 0.783 237 G HN 0.830 nan 8.290 nan 0.000 0.609 238 S N 0.508 116.202 115.700 -0.010 0.000 2.402 238 S HA -0.148 4.320 4.470 -0.002 0.000 0.233 238 S C 1.912 176.512 174.600 -0.001 0.000 1.030 238 S CA 1.809 60.005 58.200 -0.006 0.000 1.003 238 S CB -0.434 62.764 63.200 -0.003 0.000 0.813 238 S HN 0.614 nan 8.310 nan 0.000 0.477 239 E N 0.598 120.801 120.200 0.005 0.000 2.515 239 E HA 0.120 4.468 4.350 -0.002 0.000 0.201 239 E C 1.199 177.808 176.600 0.015 0.000 1.071 239 E CA 0.347 56.754 56.400 0.011 0.000 0.880 239 E CB -0.231 29.477 29.700 0.015 0.000 0.828 239 E HN 0.582 nan 8.360 nan 0.000 0.540 240 L N 0.247 121.477 121.223 0.012 0.000 2.607 240 L HA 0.075 4.414 4.340 -0.002 0.000 0.228 240 L C 0.488 177.367 176.870 0.015 0.000 1.123 240 L CA -0.107 54.744 54.840 0.019 0.000 0.890 240 L CB 0.905 42.976 42.059 0.021 0.000 1.103 240 L HN -0.099 nan 8.230 nan 0.000 0.468 241 V N 1.525 121.441 119.914 0.004 0.000 2.135 241 V HA 0.084 4.202 4.120 -0.002 0.000 0.287 241 V C 0.589 176.677 176.094 -0.010 0.000 1.607 241 V CA -0.167 62.130 62.300 -0.005 0.000 1.585 241 V CB -0.650 31.164 31.823 -0.014 0.000 1.470 241 V HN 0.159 nan 8.190 nan 0.000 0.513 242 K N 2.187 122.591 120.400 0.007 0.000 2.295 242 K HA 0.293 4.612 4.320 -0.002 0.000 0.270 242 K C 0.326 176.905 176.600 -0.035 0.000 1.011 242 K CA -0.351 55.941 56.287 0.008 0.000 0.953 242 K CB 0.958 33.502 32.500 0.074 0.000 0.956 242 K HN 0.120 nan 8.250 nan 0.000 0.477 243 K N 2.875 123.186 120.400 -0.148 0.000 3.016 243 K HA 0.268 4.587 4.320 -0.002 0.000 0.226 243 K C -0.826 175.515 176.600 -0.433 0.000 1.245 243 K CA -0.187 55.947 56.287 -0.255 0.000 1.174 243 K CB -0.297 32.016 32.500 -0.311 0.000 1.572 243 K HN 0.310 nan 8.250 nan 0.000 0.462 244 F N -0.223 119.728 119.950 0.002 0.000 2.645 244 F HA 0.402 4.927 4.527 -0.003 0.000 0.310 244 F C 0.115 175.916 175.800 0.002 0.000 1.102 244 F CA -1.960 56.041 58.000 0.002 0.000 0.952 244 F CB 0.905 39.907 39.000 0.002 0.000 1.326 244 F HN -0.066 nan 8.300 nan 0.000 0.456 245 I N 1.984 122.716 120.570 0.269 0.000 2.578 245 I HA 0.374 4.542 4.170 -0.002 0.000 0.286 245 I C 1.097 177.264 176.117 0.084 0.000 1.126 245 I CA 0.723 62.098 61.300 0.125 0.000 1.380 245 I CB -0.643 37.408 38.000 0.084 0.000 1.408 245 I HN 0.834 nan 8.210 nan 0.000 0.532 246 G N 3.784 112.625 108.800 0.068 0.000 2.205 246 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.261 246 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.261 246 G C 0.845 175.778 174.900 0.054 0.000 0.980 246 G CA 0.597 45.725 45.100 0.047 0.000 0.632 246 G HN 0.703 nan 8.290 nan 0.000 0.533 247 E N 0.199 120.449 120.200 0.084 0.000 2.077 247 E HA 0.050 4.399 4.350 -0.002 0.000 0.193 247 E C 2.670 179.312 176.600 0.070 0.000 0.989 247 E CA 1.797 58.250 56.400 0.089 0.000 0.800 247 E CB -0.668 29.128 29.700 0.160 0.000 0.746 247 E HN 0.556 nan 8.360 nan 0.000 0.452 248 G N 0.537 109.374 108.800 0.063 0.000 2.453 248 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.215 248 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.215 248 G C 1.674 176.602 174.900 0.046 0.000 1.201 248 G CA 0.933 46.062 45.100 0.048 0.000 0.784 248 G HN 0.410 nan 8.290 nan 0.000 0.545 249 A N 0.468 123.312 122.820 0.040 0.000 1.948 249 A HA -0.111 4.207 4.320 -0.002 0.000 0.220 249 A C 2.626 180.234 177.584 0.039 0.000 1.177 249 A CA 2.517 54.574 52.037 0.034 0.000 0.636 249 A CB -0.867 18.146 19.000 0.022 0.000 0.815 249 A HN 0.432 nan 8.150 nan 0.000 0.449 250 S N -0.713 115.011 115.700 0.040 0.000 2.368 250 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 250 S C 1.883 176.512 174.600 0.048 0.000 1.030 250 S CA 1.501 59.724 58.200 0.038 0.000 0.999 250 S CB -0.449 62.771 63.200 0.033 0.000 0.844 250 S HN 0.512 nan 8.310 nan 0.000 0.459 251 L N 0.825 122.080 121.223 0.053 0.000 2.056 251 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 251 L C 2.421 179.343 176.870 0.088 0.000 1.078 251 L CA 0.794 55.669 54.840 0.059 0.000 0.749 251 L CB -0.557 41.533 42.059 0.051 0.000 0.901 251 L HN 0.197 nan 8.230 nan 0.000 0.433 252 V N -0.126 119.852 119.914 0.106 0.000 2.332 252 V HA -0.334 3.784 4.120 -0.002 0.000 0.248 252 V C 2.577 178.809 176.094 0.230 0.000 1.055 252 V CA 1.761 64.172 62.300 0.185 0.000 1.038 252 V CB -0.542 31.368 31.823 0.145 0.000 0.651 252 V HN 0.405 nan 8.190 nan 0.000 0.450 253 K N -0.133 120.341 120.400 0.124 0.000 1.985 253 K HA -0.211 4.107 4.320 -0.002 0.000 0.210 253 K C 1.963 178.643 176.600 0.134 0.000 1.047 253 K CA 1.929 58.280 56.287 0.108 0.000 0.932 253 K CB -0.374 32.157 32.500 0.052 0.000 0.716 253 K HN 0.440 nan 8.250 nan 0.000 0.439 254 D N 0.693 121.147 120.400 0.089 0.000 2.228 254 D HA -0.179 4.459 4.640 -0.002 0.000 0.203 254 D C 1.796 178.133 176.300 0.062 0.000 0.988 254 D CA 1.029 55.066 54.000 0.062 0.000 0.864 254 D CB -0.140 40.683 40.800 0.038 0.000 0.928 254 D HN 0.292 nan 8.370 nan 0.000 0.469 255 I N -0.554 120.073 120.570 0.096 0.000 2.333 255 I HA -0.196 3.972 4.170 -0.002 0.000 0.246 255 I C 1.830 177.931 176.117 -0.027 0.000 1.106 255 I CA 0.582 61.897 61.300 0.025 0.000 1.411 255 I CB -0.025 37.990 38.000 0.026 0.000 1.082 255 I HN -0.128 nan 8.210 nan 0.000 0.420 256 F N 0.880 120.827 119.950 -0.006 0.000 2.293 256 F HA -0.094 4.431 4.527 -0.002 0.000 0.297 256 F C 2.463 178.217 175.800 -0.077 0.000 1.089 256 F CA 1.086 59.072 58.000 -0.024 0.000 1.377 256 F CB -0.385 38.641 39.000 0.043 0.000 1.051 256 F HN -0.121 nan 8.300 nan 0.000 0.511 257 K N 0.532 121.004 120.400 0.119 0.000 2.020 257 K HA -0.245 4.073 4.320 -0.002 0.000 0.212 257 K C 2.132 178.718 176.600 -0.022 0.000 1.050 257 K CA 1.770 58.076 56.287 0.032 0.000 0.929 257 K CB -0.647 31.873 32.500 0.032 0.000 0.714 257 K HN 0.248 nan 8.250 nan 0.000 0.443 258 L N 0.641 121.846 121.223 -0.030 0.000 2.201 258 L HA -0.051 4.287 4.340 -0.002 0.000 0.212 258 L C 2.154 178.966 176.870 -0.097 0.000 1.105 258 L CA 1.646 56.452 54.840 -0.057 0.000 0.775 258 L CB -0.325 41.703 42.059 -0.051 0.000 0.913 258 L HN 0.226 nan 8.230 nan 0.000 0.440 259 A N -0.632 122.102 122.820 -0.144 0.000 1.898 259 A HA -0.195 4.123 4.320 -0.002 0.000 0.216 259 A C 2.322 179.794 177.584 -0.186 0.000 1.181 259 A CA 1.733 53.654 52.037 -0.192 0.000 0.620 259 A CB -0.390 18.428 19.000 -0.303 0.000 0.819 259 A HN 0.443 nan 8.150 nan 0.000 0.442 260 K N -0.322 119.952 120.400 -0.210 0.000 2.097 260 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 260 K C 1.917 178.438 176.600 -0.131 0.000 1.050 260 K CA 1.346 57.499 56.287 -0.222 0.000 0.938 260 K CB -0.140 32.208 32.500 -0.253 0.000 0.718 260 K HN 0.566 nan 8.250 nan 0.000 0.442 261 E N 0.767 120.910 120.200 -0.096 0.000 2.153 261 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 261 E C 0.673 177.239 176.600 -0.057 0.000 0.988 261 E CA 0.972 57.334 56.400 -0.064 0.000 0.811 261 E CB 0.203 29.875 29.700 -0.047 0.000 0.746 261 E HN 0.201 nan 8.360 nan 0.000 0.466 262 K N 0.229 120.591 120.400 -0.064 0.000 2.699 262 K HA 0.324 4.643 4.320 -0.002 0.000 0.210 262 K C -0.325 176.242 176.600 -0.054 0.000 1.076 262 K CA -0.285 55.972 56.287 -0.050 0.000 1.109 262 K CB 1.391 33.864 32.500 -0.044 0.000 0.862 262 K HN -0.063 nan 8.250 nan 0.000 0.470 263 A N 2.750 125.529 122.820 -0.068 0.000 2.407 263 A HA 0.337 4.656 4.320 -0.002 0.000 0.248 263 A C -2.183 175.377 177.584 -0.039 0.000 1.082 263 A CA -0.888 51.109 52.037 -0.065 0.000 0.785 263 A CB -0.200 18.747 19.000 -0.089 0.000 1.020 263 A HN 0.046 nan 8.150 nan 0.000 0.489 264 P HA 0.447 nan 4.420 nan 0.000 0.274 264 P C -0.694 176.594 177.300 -0.020 0.000 1.237 264 P CA -0.217 62.870 63.100 -0.022 0.000 0.793 264 P CB 1.068 32.763 31.700 -0.009 0.000 0.977 265 S N 0.232 115.921 115.700 -0.018 0.000 2.542 265 S HA 0.546 5.015 4.470 -0.002 0.000 0.276 265 S C -1.064 173.534 174.600 -0.003 0.000 1.148 265 S CA -0.846 57.343 58.200 -0.019 0.000 0.886 265 S CB 0.709 63.868 63.200 -0.068 0.000 1.109 265 S HN 0.156 nan 8.310 nan 0.000 0.458 266 I N 2.364 122.951 120.570 0.028 0.000 2.339 266 I HA 0.410 4.578 4.170 -0.002 0.000 0.290 266 I C -0.516 175.573 176.117 -0.046 0.000 0.994 266 I CA -0.976 60.358 61.300 0.057 0.000 1.191 266 I CB 0.943 39.058 38.000 0.192 0.000 1.343 266 I HN 0.714 nan 8.210 nan 0.000 0.458 267 I N 6.960 127.493 120.570 -0.062 0.000 2.297 267 I HA 0.178 4.346 4.170 -0.002 0.000 0.291 267 I C -0.320 175.802 176.117 0.008 0.000 1.033 267 I CA -0.363 60.857 61.300 -0.134 0.000 1.253 267 I CB 0.473 38.328 38.000 -0.241 0.000 1.396 267 I HN 0.367 nan 8.210 nan 0.000 0.476 268 F N 8.554 128.391 119.950 -0.188 0.000 2.385 268 F HA 0.573 5.099 4.527 -0.002 0.000 0.360 268 F C -0.355 175.425 175.800 -0.033 0.000 1.122 268 F CA -0.641 57.339 58.000 -0.033 0.000 1.090 268 F CB 0.555 39.595 39.000 0.066 0.000 1.150 268 F HN 0.220 nan 8.300 nan 0.000 0.472 269 I N 5.856 126.133 120.570 -0.489 0.000 2.306 269 I HA 0.168 4.336 4.170 -0.002 0.000 0.288 269 I C -0.456 175.290 176.117 -0.619 0.000 1.036 269 I CA -0.679 60.383 61.300 -0.397 0.000 1.221 269 I CB 0.729 38.631 38.000 -0.164 0.000 1.385 269 I HN 0.475 nan 8.210 nan 0.000 0.472 270 D N 7.032 127.150 120.400 -0.471 0.000 2.348 270 D HA 0.032 4.671 4.640 -0.002 0.000 0.253 270 D C 0.465 176.671 176.300 -0.157 0.000 1.161 270 D CA 0.411 54.226 54.000 -0.308 0.000 0.876 270 D CB 0.659 41.487 40.800 0.046 0.000 1.160 270 D HN 0.621 nan 8.370 nan 0.000 0.459 271 E N 2.891 123.011 120.200 -0.134 0.000 2.264 271 E HA -0.191 4.158 4.350 -0.002 0.000 0.223 271 E C 0.919 177.460 176.600 -0.100 0.000 1.220 271 E CA 0.260 56.611 56.400 -0.080 0.000 0.692 271 E CB -1.088 28.591 29.700 -0.035 0.000 1.203 271 E HN 0.665 nan 8.360 nan 0.000 0.384 272 I N -1.527 118.957 120.570 -0.145 0.000 3.001 272 I HA -0.118 4.050 4.170 -0.002 0.000 0.268 272 I C 1.622 177.671 176.117 -0.113 0.000 1.267 272 I CA 1.007 62.222 61.300 -0.142 0.000 1.472 272 I CB -0.286 37.587 38.000 -0.213 0.000 1.089 272 I HN 0.133 nan 8.210 nan 0.000 0.468 273 D N 2.671 123.011 120.400 -0.099 0.000 2.351 273 D HA -0.170 4.469 4.640 -0.002 0.000 0.216 273 D C 2.000 178.268 176.300 -0.054 0.000 0.968 273 D CA 1.220 55.174 54.000 -0.076 0.000 0.899 273 D CB -0.107 40.655 40.800 -0.062 0.000 0.907 273 D HN 0.509 nan 8.370 nan 0.000 0.514 274 A N 0.926 123.716 122.820 -0.049 0.000 1.908 274 A HA -0.105 4.213 4.320 -0.002 0.000 0.218 274 A C 2.382 179.947 177.584 -0.032 0.000 1.181 274 A CA 1.102 53.118 52.037 -0.035 0.000 0.627 274 A CB -0.560 18.422 19.000 -0.030 0.000 0.818 274 A HN 0.306 nan 8.150 nan 0.000 0.445 275 I N -2.043 118.505 120.570 -0.037 0.000 2.927 275 I HA 0.064 4.233 4.170 -0.002 0.000 0.268 275 I C 2.028 178.125 176.117 -0.033 0.000 1.153 275 I CA 0.822 62.106 61.300 -0.027 0.000 1.459 275 I CB 0.236 38.224 38.000 -0.020 0.000 1.149 275 I HN 0.288 nan 8.210 nan 0.000 0.443 276 A N 0.782 123.570 122.820 -0.053 0.000 2.545 276 A HA 0.631 4.949 4.320 -0.002 0.000 0.277 276 A C 0.742 178.291 177.584 -0.058 0.000 1.301 276 A CA -0.221 51.780 52.037 -0.060 0.000 0.935 276 A CB -0.398 18.543 19.000 -0.098 0.000 1.093 276 A HN 0.188 nan 8.150 nan 0.000 0.519 277 A N 0.935 123.727 122.820 -0.048 0.000 2.401 277 A HA 0.439 4.758 4.320 -0.002 0.000 0.259 277 A C 1.041 178.605 177.584 -0.033 0.000 1.103 277 A CA -0.112 51.900 52.037 -0.042 0.000 0.789 277 A CB 0.131 19.109 19.000 -0.036 0.000 1.035 277 A HN 0.547 nan 8.150 nan 0.000 0.491 278 K N 2.502 122.882 120.400 -0.032 0.000 2.569 278 K HA 0.076 4.394 4.320 -0.002 0.000 0.193 278 K C 0.756 177.343 176.600 -0.021 0.000 1.026 278 K CA 0.026 56.297 56.287 -0.026 0.000 1.093 278 K CB 0.013 32.497 32.500 -0.026 0.000 0.849 278 K HN 0.737 nan 8.250 nan 0.000 0.509 279 R N -0.932 119.556 120.500 -0.021 0.000 4.031 279 R HA -0.220 4.118 4.340 -0.002 0.000 0.308 279 R C 0.491 176.781 176.300 -0.016 0.000 0.242 279 R CA 2.039 58.129 56.100 -0.018 0.000 1.038 279 R CB -1.865 28.426 30.300 -0.015 0.000 1.023 279 R HN 0.431 nan 8.270 nan 0.000 0.549 280 T N -0.465 114.080 114.554 -0.014 0.000 3.466 280 T HA 0.066 4.415 4.350 -0.002 0.000 0.281 280 T C -0.918 173.776 174.700 -0.011 0.000 0.857 280 T CA 0.586 62.678 62.100 -0.013 0.000 0.961 280 T CB 0.454 69.315 68.868 -0.012 0.000 1.211 280 T HN 0.716 nan 8.240 nan 0.000 0.559 281 D N 0.000 120.394 120.400 -0.010 0.000 3.250 281 D HA 0.267 4.905 4.640 -0.002 0.000 0.360 281 D C -0.768 175.527 176.300 -0.008 0.000 1.486 281 D CA -0.096 53.898 54.000 -0.009 0.000 0.835 281 D CB 0.289 41.084 40.800 -0.008 0.000 1.444 281 D HN 0.080 nan 8.370 nan 0.000 0.513 282 A N 0.005 122.820 122.820 -0.007 0.000 2.916 282 A HA 0.478 4.796 4.320 -0.002 0.000 0.254 282 A C 0.395 177.976 177.584 -0.006 0.000 1.544 282 A CA -0.207 51.826 52.037 -0.006 0.000 1.224 282 A CB -1.237 17.760 19.000 -0.005 0.000 1.012 282 A HN 0.336 nan 8.150 nan 0.000 0.636 283 L N 0.664 121.883 121.223 -0.007 0.000 3.096 283 L HA 0.100 4.438 4.340 -0.002 0.000 0.272 283 L C 1.618 178.483 176.870 -0.008 0.000 1.311 283 L CA -0.034 54.802 54.840 -0.007 0.000 0.943 283 L CB 0.185 42.240 42.059 -0.007 0.000 1.348 283 L HN 0.628 nan 8.230 nan 0.000 0.562 284 T N -2.634 111.916 114.554 -0.007 0.000 2.652 284 T HA -0.149 4.199 4.350 -0.002 0.000 0.267 284 T C 1.910 176.605 174.700 -0.009 0.000 1.039 284 T CA 1.039 63.134 62.100 -0.008 0.000 1.153 284 T CB -0.385 68.479 68.868 -0.007 0.000 0.863 284 T HN 0.523 nan 8.240 nan 0.000 0.428 285 G N 1.928 110.723 108.800 -0.008 0.000 2.713 285 G HA2 -0.380 3.578 3.960 -0.002 0.000 0.368 285 G HA3 -0.380 3.578 3.960 -0.002 0.000 0.368 285 G C 1.487 176.380 174.900 -0.012 0.000 1.095 285 G CA 1.381 46.476 45.100 -0.008 0.000 0.935 285 G HN 0.969 nan 8.290 nan 0.000 0.696 286 G N 0.499 109.290 108.800 -0.016 0.000 2.631 286 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.219 286 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.219 286 G C 0.799 175.686 174.900 -0.021 0.000 1.214 286 G CA 1.695 46.782 45.100 -0.022 0.000 0.785 286 G HN 0.711 nan 8.290 nan 0.000 0.596 287 D N -0.703 119.686 120.400 -0.017 0.000 2.943 287 D HA 0.390 5.029 4.640 -0.002 0.000 0.249 287 D C 1.287 177.581 176.300 -0.011 0.000 1.231 287 D CA -0.168 53.823 54.000 -0.016 0.000 0.979 287 D CB 0.913 41.702 40.800 -0.017 0.000 1.053 287 D HN 0.288 nan 8.370 nan 0.000 0.504 288 R N 0.333 120.828 120.500 -0.008 0.000 2.195 288 R HA 0.002 4.341 4.340 -0.002 0.000 0.197 288 R C 1.649 177.949 176.300 0.000 0.000 0.990 288 R CA 0.336 56.434 56.100 -0.004 0.000 1.048 288 R CB 0.433 30.732 30.300 -0.002 0.000 0.997 288 R HN 0.023 nan 8.270 nan 0.000 0.502 289 E N 0.284 120.485 120.200 0.001 0.000 2.106 289 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 289 E C 1.527 178.130 176.600 0.006 0.000 0.984 289 E CA 1.412 57.816 56.400 0.008 0.000 0.806 289 E CB -0.034 29.670 29.700 0.007 0.000 0.750 289 E HN 0.133 nan 8.360 nan 0.000 0.458 290 V N 0.865 120.778 119.914 -0.002 0.000 2.759 290 V HA -0.178 3.940 4.120 -0.002 0.000 0.256 290 V C 2.409 178.502 176.094 -0.001 0.000 1.080 290 V CA 1.818 64.117 62.300 -0.002 0.000 1.101 290 V CB -0.554 31.263 31.823 -0.010 0.000 0.698 290 V HN 0.340 nan 8.190 nan 0.000 0.477 291 Q N 0.332 120.131 119.800 -0.001 0.000 2.123 291 Q HA -0.126 4.213 4.340 -0.002 0.000 0.199 291 Q C 2.389 178.390 176.000 0.002 0.000 0.966 291 Q CA 1.337 57.139 55.803 -0.001 0.000 0.845 291 Q CB -0.059 28.678 28.738 -0.003 0.000 0.907 291 Q HN 0.539 nan 8.270 nan 0.000 0.439 292 R N -0.600 119.903 120.500 0.005 0.000 2.105 292 R HA -0.099 4.240 4.340 -0.002 0.000 0.239 292 R C 2.131 178.436 176.300 0.009 0.000 1.135 292 R CA 1.719 57.823 56.100 0.008 0.000 0.967 292 R CB -0.389 29.919 30.300 0.013 0.000 0.861 292 R HN 0.300 nan 8.270 nan 0.000 0.442 293 T N 1.772 116.333 114.554 0.013 0.000 2.770 293 T HA -0.079 4.270 4.350 -0.002 0.000 0.263 293 T C 1.781 176.491 174.700 0.016 0.000 1.039 293 T CA 0.815 62.926 62.100 0.018 0.000 1.142 293 T CB -0.228 68.653 68.868 0.022 0.000 0.868 293 T HN 0.098 nan 8.240 nan 0.000 0.435 294 L N 1.194 122.425 121.223 0.012 0.000 2.043 294 L HA -0.070 4.268 4.340 -0.002 0.000 0.212 294 L C 2.099 178.976 176.870 0.012 0.000 1.075 294 L CA 1.814 56.662 54.840 0.014 0.000 0.752 294 L CB -0.726 41.336 42.059 0.005 0.000 0.891 294 L HN 0.123 nan 8.230 nan 0.000 0.432 295 M N -0.969 118.633 119.600 0.002 0.000 2.213 295 M HA -0.165 4.313 4.480 -0.002 0.000 0.263 295 M C 2.265 178.552 176.300 -0.021 0.000 1.062 295 M CA 1.492 56.787 55.300 -0.007 0.000 1.105 295 M CB -1.351 31.244 32.600 -0.008 0.000 1.385 295 M HN 0.453 nan 8.290 nan 0.000 0.417 296 Q N 1.027 120.816 119.800 -0.018 0.000 2.079 296 Q HA -0.129 4.209 4.340 -0.002 0.000 0.200 296 Q C 1.987 177.937 176.000 -0.084 0.000 0.974 296 Q CA 1.480 57.259 55.803 -0.040 0.000 0.840 296 Q CB -0.683 28.045 28.738 -0.016 0.000 0.898 296 Q HN 0.437 nan 8.270 nan 0.000 0.430 297 L N -0.195 121.002 121.223 -0.043 0.000 1.989 297 L HA -0.126 4.212 4.340 -0.002 0.000 0.211 297 L C 2.092 178.905 176.870 -0.095 0.000 1.071 297 L CA 1.824 56.635 54.840 -0.048 0.000 0.749 297 L CB -0.712 41.402 42.059 0.091 0.000 0.890 297 L HN 0.386 nan 8.230 nan 0.000 0.431 298 L N -0.420 120.784 121.223 -0.031 0.000 2.127 298 L HA -0.214 4.125 4.340 -0.002 0.000 0.211 298 L C 2.689 179.500 176.870 -0.098 0.000 1.089 298 L CA 1.174 55.992 54.840 -0.037 0.000 0.757 298 L CB -1.115 40.941 42.059 -0.006 0.000 0.899 298 L HN 0.425 nan 8.230 nan 0.000 0.434 299 A N -0.213 122.542 122.820 -0.110 0.000 1.858 299 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 299 A C 2.256 179.730 177.584 -0.184 0.000 1.190 299 A CA 1.474 53.439 52.037 -0.120 0.000 0.617 299 A CB -0.410 18.533 19.000 -0.096 0.000 0.827 299 A HN 0.349 nan 8.150 nan 0.000 0.443 300 E N -0.812 119.203 120.200 -0.308 0.000 2.160 300 E HA -0.223 4.125 4.350 -0.002 0.000 0.195 300 E C 1.959 178.338 176.600 -0.368 0.000 0.991 300 E CA 1.333 57.452 56.400 -0.468 0.000 0.810 300 E CB -0.337 28.600 29.700 -1.271 0.000 0.742 300 E HN 0.729 nan 8.360 nan 0.000 0.466 301 M N 0.790 120.197 119.600 -0.321 0.000 2.085 301 M HA -0.143 4.336 4.480 -0.002 0.000 0.258 301 M C 1.497 177.616 176.300 -0.301 0.000 1.089 301 M CA 1.500 56.629 55.300 -0.285 0.000 1.123 301 M CB -0.040 32.450 32.600 -0.184 0.000 1.284 301 M HN -0.135 nan 8.290 nan 0.000 0.421 302 D N 0.448 120.729 120.400 -0.199 0.000 2.239 302 D HA -0.132 4.506 4.640 -0.002 0.000 0.202 302 D C 1.344 177.545 176.300 -0.164 0.000 0.993 302 D CA 1.317 55.223 54.000 -0.157 0.000 0.874 302 D CB -0.756 39.983 40.800 -0.101 0.000 0.922 302 D HN 0.538 nan 8.370 nan 0.000 0.464 303 G N 1.066 109.758 108.800 -0.180 0.000 2.961 303 G HA2 0.012 3.971 3.960 -0.002 0.000 0.150 303 G HA3 0.012 3.971 3.960 -0.002 0.000 0.150 303 G C 1.106 175.926 174.900 -0.133 0.000 1.864 303 G CA 0.334 45.364 45.100 -0.116 0.000 0.992 303 G HN 0.231 nan 8.290 nan 0.000 0.458 304 F N 1.590 121.519 119.950 -0.035 0.000 2.158 304 F HA -0.143 4.382 4.527 -0.003 0.000 0.299 304 F C 0.286 176.087 175.800 0.003 0.000 1.060 304 F CA 0.800 58.799 58.000 -0.002 0.000 1.284 304 F CB -1.402 37.617 39.000 0.032 0.000 1.035 304 F HN 0.074 nan 8.300 nan 0.000 0.496 305 D N 1.557 121.435 120.400 -0.870 0.000 2.434 305 D HA 0.436 5.074 4.640 -0.002 0.000 0.252 305 D C 0.604 176.766 176.300 -0.230 0.000 1.185 305 D CA 0.723 54.243 54.000 -0.800 0.000 0.886 305 D CB 1.204 41.479 40.800 -0.875 0.000 1.148 305 D HN 0.505 nan 8.370 nan 0.000 0.483 306 A N 3.779 126.570 122.820 -0.049 0.000 3.658 306 A HA 0.360 4.678 4.320 -0.002 0.000 0.188 306 A C 1.510 179.079 177.584 -0.024 0.000 1.601 306 A CA -0.234 51.795 52.037 -0.012 0.000 1.765 306 A CB 0.394 19.421 19.000 0.045 0.000 1.546 306 A HN 0.452 nan 8.150 nan 0.000 0.555 307 R N -0.252 120.251 120.500 0.004 0.000 2.053 307 R HA 0.254 4.593 4.340 -0.002 0.000 0.174 307 R C 0.549 176.831 176.300 -0.031 0.000 0.971 307 R CA 0.943 57.029 56.100 -0.023 0.000 1.242 307 R CB -0.894 29.403 30.300 -0.006 0.000 0.679 307 R HN 0.649 nan 8.270 nan 0.000 0.567 308 G N 0.384 109.175 108.800 -0.015 0.000 2.845 308 G HA2 0.241 4.200 3.960 -0.002 0.000 0.282 308 G HA3 0.241 4.200 3.960 -0.002 0.000 0.282 308 G C -1.059 173.857 174.900 0.028 0.000 1.546 308 G CA -0.358 44.737 45.100 -0.009 0.000 1.089 308 G HN 0.281 nan 8.290 nan 0.000 0.558 309 D N 1.299 121.748 120.400 0.082 0.000 2.457 309 D HA 0.119 4.758 4.640 -0.002 0.000 0.254 309 D C 0.241 176.567 176.300 0.044 0.000 1.097 309 D CA 0.488 54.516 54.000 0.048 0.000 0.870 309 D CB 1.246 42.069 40.800 0.039 0.000 1.253 309 D HN 0.224 nan 8.370 nan 0.000 0.500 310 V N 1.900 121.888 119.914 0.124 0.000 2.569 310 V HA 0.422 4.540 4.120 -0.002 0.000 0.301 310 V C -0.466 175.740 176.094 0.186 0.000 1.044 310 V CA -0.907 61.464 62.300 0.118 0.000 0.874 310 V CB 2.097 33.953 31.823 0.054 0.000 1.002 310 V HN -0.132 nan 8.190 nan 0.000 0.424 311 K N 4.263 124.719 120.400 0.094 0.000 2.208 311 K HA 0.734 5.052 4.320 -0.002 0.000 0.247 311 K C -1.062 175.576 176.600 0.063 0.000 0.953 311 K CA -0.668 55.661 56.287 0.071 0.000 0.837 311 K CB 2.985 35.514 32.500 0.047 0.000 1.131 311 K HN 0.515 nan 8.250 nan 0.000 0.431 312 I N 2.857 123.451 120.570 0.039 0.000 2.433 312 I HA 0.423 4.591 4.170 -0.002 0.000 0.292 312 I C -0.319 175.875 176.117 0.128 0.000 1.001 312 I CA -0.698 60.637 61.300 0.058 0.000 1.119 312 I CB 1.442 39.449 38.000 0.012 0.000 1.289 312 I HN 0.304 nan 8.210 nan 0.000 0.438 313 I N 4.759 125.461 120.570 0.220 0.000 2.436 313 I HA 0.549 4.717 4.170 -0.002 0.000 0.289 313 I C 0.374 176.627 176.117 0.227 0.000 1.010 313 I CA -0.472 61.007 61.300 0.297 0.000 1.098 313 I CB 1.945 40.166 38.000 0.367 0.000 1.266 313 I HN 0.623 nan 8.210 nan 0.000 0.434 314 G N 4.005 112.962 108.800 0.262 0.000 2.417 314 G HA2 0.808 4.766 3.960 -0.002 0.000 0.334 314 G HA3 0.808 4.766 3.960 -0.002 0.000 0.334 314 G C -1.209 173.610 174.900 -0.135 0.000 1.150 314 G CA -0.564 44.484 45.100 -0.087 0.000 0.923 314 G HN 0.768 nan 8.290 nan 0.000 0.485 315 A N 0.483 123.145 122.820 -0.264 0.000 2.398 315 A HA 0.855 5.173 4.320 -0.002 0.000 0.301 315 A C -0.429 177.103 177.584 -0.086 0.000 1.041 315 A CA -0.532 51.438 52.037 -0.111 0.000 0.711 315 A CB 2.180 21.137 19.000 -0.072 0.000 1.240 315 A HN 1.073 nan 8.150 nan 0.000 0.420 316 T N 0.107 114.663 114.554 0.003 0.000 2.868 316 T HA 0.500 4.848 4.350 -0.002 0.000 0.306 316 T C -0.422 174.323 174.700 0.076 0.000 1.224 316 T CA -0.341 61.766 62.100 0.011 0.000 1.012 316 T CB 0.962 69.813 68.868 -0.028 0.000 1.221 316 T HN 0.722 nan 8.240 nan 0.000 0.499 317 N N 1.508 120.244 118.700 0.059 0.000 2.238 317 N HA 0.307 5.045 4.740 -0.002 0.000 0.222 317 N C 0.060 175.607 175.510 0.061 0.000 1.133 317 N CA -0.399 52.699 53.050 0.080 0.000 0.854 317 N CB 0.390 38.914 38.487 0.062 0.000 1.041 317 N HN 0.168 nan 8.380 nan 0.000 0.510 318 R N 0.888 121.408 120.500 0.033 0.000 2.684 318 R HA 0.306 4.644 4.340 -0.002 0.000 0.252 318 R C -2.197 174.082 176.300 -0.035 0.000 1.628 318 R CA -1.757 54.344 56.100 0.001 0.000 1.622 318 R CB 0.439 30.735 30.300 -0.007 0.000 1.418 318 R HN -0.012 nan 8.270 nan 0.000 0.697 319 P HA 0.013 nan 4.420 nan 0.000 0.222 319 P C -0.250 176.968 177.300 -0.136 0.000 1.153 319 P CA 0.857 63.874 63.100 -0.138 0.000 0.798 319 P CB 0.523 32.038 31.700 -0.308 0.000 0.796 320 D N -0.778 119.558 120.400 -0.107 0.000 2.355 320 D HA 0.073 4.711 4.640 -0.002 0.000 0.218 320 D C 1.784 178.047 176.300 -0.062 0.000 1.004 320 D CA 0.188 54.136 54.000 -0.086 0.000 0.880 320 D CB -0.392 40.365 40.800 -0.071 0.000 0.911 320 D HN 0.147 nan 8.370 nan 0.000 0.528 321 I N 0.445 120.981 120.570 -0.057 0.000 2.761 321 I HA -0.041 4.128 4.170 -0.002 0.000 0.261 321 I C 0.440 176.524 176.117 -0.054 0.000 1.198 321 I CA 0.243 61.515 61.300 -0.047 0.000 1.482 321 I CB 0.321 38.297 38.000 -0.041 0.000 1.100 321 I HN -0.028 nan 8.210 nan 0.000 0.445 322 L N 1.071 122.252 121.223 -0.070 0.000 2.483 322 L HA -0.051 4.288 4.340 -0.002 0.000 0.275 322 L C 0.335 177.168 176.870 -0.060 0.000 1.220 322 L CA 0.258 55.051 54.840 -0.077 0.000 0.833 322 L CB 0.007 42.005 42.059 -0.102 0.000 1.102 322 L HN 0.055 nan 8.230 nan 0.000 0.490 323 D N 2.857 123.224 120.400 -0.055 0.000 2.359 323 D HA 0.173 4.811 4.640 -0.002 0.000 0.230 323 D C -1.695 174.589 176.300 -0.027 0.000 1.118 323 D CA -1.891 52.087 54.000 -0.036 0.000 0.844 323 D CB 1.797 42.579 40.800 -0.030 0.000 1.059 323 D HN 0.165 nan 8.370 nan 0.000 0.493 324 P HA -0.200 nan 4.420 nan 0.000 0.218 324 P C 1.015 178.317 177.300 0.004 0.000 1.147 324 P CA 1.310 64.403 63.100 -0.011 0.000 0.827 324 P CB 0.204 31.898 31.700 -0.011 0.000 0.778 325 A N -0.786 122.036 122.820 0.004 0.000 1.978 325 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 325 A C 2.207 179.813 177.584 0.036 0.000 1.170 325 A CA 1.452 53.497 52.037 0.014 0.000 0.636 325 A CB -1.530 17.475 19.000 0.008 0.000 0.810 325 A HN 0.239 nan 8.150 nan 0.000 0.448 326 I N -0.762 119.833 120.570 0.043 0.000 2.500 326 I HA -0.075 4.093 4.170 -0.002 0.000 0.252 326 I C 1.683 177.889 176.117 0.149 0.000 1.142 326 I CA 0.843 62.205 61.300 0.103 0.000 1.451 326 I CB -0.011 38.013 38.000 0.040 0.000 1.093 326 I HN 0.284 nan 8.210 nan 0.000 0.430 327 L N 0.894 122.166 121.223 0.081 0.000 2.552 327 L HA -0.024 4.315 4.340 -0.002 0.000 0.227 327 L C 1.501 178.416 176.870 0.075 0.000 1.146 327 L CA 0.048 54.940 54.840 0.087 0.000 0.858 327 L CB -0.702 41.378 42.059 0.035 0.000 0.969 327 L HN 0.235 nan 8.230 nan 0.000 0.451 328 R N 2.670 123.204 120.500 0.058 0.000 2.697 328 R HA 0.027 4.366 4.340 -0.002 0.000 0.265 328 R C -2.207 174.113 176.300 0.033 0.000 1.009 328 R CA -1.142 54.980 56.100 0.036 0.000 1.099 328 R CB 0.225 30.540 30.300 0.026 0.000 0.965 328 R HN -0.120 nan 8.270 nan 0.000 0.428 329 P HA 0.056 nan 4.420 nan 0.000 0.267 329 P C 0.110 177.402 177.300 -0.013 0.000 1.205 329 P CA 0.694 63.798 63.100 0.007 0.000 0.765 329 P CB 0.840 32.544 31.700 0.007 0.000 0.828 330 G N 2.594 111.374 108.800 -0.033 0.000 2.184 330 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.206 330 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.206 330 G C 0.384 175.223 174.900 -0.102 0.000 0.995 330 G CA -0.137 44.924 45.100 -0.065 0.000 0.651 330 G HN 0.573 nan 8.290 nan 0.000 0.511 331 R N -1.462 118.985 120.500 -0.088 0.000 2.841 331 R HA 0.636 4.975 4.340 -0.002 0.000 0.098 331 R C -0.467 175.699 176.300 -0.224 0.000 0.781 331 R CA -0.778 55.222 56.100 -0.167 0.000 0.587 331 R CB -0.118 30.181 30.300 -0.002 0.000 0.551 331 R HN 0.046 nan 8.270 nan 0.000 0.341 332 F N 2.989 122.943 119.950 0.007 0.000 2.541 332 F HA 0.081 4.606 4.527 -0.003 0.000 0.347 332 F C 0.366 176.178 175.800 0.018 0.000 1.242 332 F CA -0.050 57.962 58.000 0.018 0.000 1.123 332 F CB 0.176 39.187 39.000 0.019 0.000 1.354 332 F HN 0.504 nan 8.300 nan 0.000 0.621 333 D N -0.615 119.860 120.400 0.126 0.000 2.423 333 D HA 0.026 4.664 4.640 -0.002 0.000 0.212 333 D C 0.656 177.014 176.300 0.096 0.000 1.060 333 D CA -0.012 54.043 54.000 0.092 0.000 0.872 333 D CB 0.164 40.992 40.800 0.048 0.000 1.012 333 D HN 0.099 nan 8.370 nan 0.000 0.503 334 R N 0.887 121.453 120.500 0.110 0.000 2.308 334 R HA 0.505 4.844 4.340 -0.002 0.000 0.305 334 R C -0.437 175.956 176.300 0.155 0.000 1.053 334 R CA -0.365 55.806 56.100 0.118 0.000 0.957 334 R CB 1.424 31.790 30.300 0.110 0.000 1.022 334 R HN 0.211 nan 8.270 nan 0.000 0.461 335 I N 5.287 125.950 120.570 0.156 0.000 2.466 335 I HA 0.344 4.513 4.170 -0.002 0.000 0.279 335 I C -0.008 176.264 176.117 0.258 0.000 1.033 335 I CA -0.384 61.040 61.300 0.206 0.000 1.123 335 I CB 1.301 39.402 38.000 0.168 0.000 1.237 335 I HN 0.328 nan 8.210 nan 0.000 0.460 336 I N 4.568 125.266 120.570 0.212 0.000 2.353 336 I HA 0.300 4.469 4.170 -0.002 0.000 0.293 336 I C 0.487 176.565 176.117 -0.065 0.000 0.992 336 I CA -0.542 60.826 61.300 0.113 0.000 1.268 336 I CB 1.290 39.334 38.000 0.073 0.000 1.387 336 I HN 0.607 nan 8.210 nan 0.000 0.478 337 E N 5.075 125.078 120.200 -0.328 0.000 2.338 337 E HA 0.282 4.631 4.350 -0.002 0.000 0.272 337 E C -1.206 175.166 176.600 -0.379 0.000 1.029 337 E CA -0.386 55.490 56.400 -0.873 0.000 0.872 337 E CB 1.159 30.357 29.700 -0.837 0.000 1.015 337 E HN 0.417 nan 8.360 nan 0.000 0.417 338 V N 7.543 127.255 119.914 -0.336 0.000 2.320 338 V HA 0.295 4.413 4.120 -0.002 0.000 0.268 338 V C -2.313 173.713 176.094 -0.114 0.000 1.021 338 V CA -1.449 60.768 62.300 -0.140 0.000 0.813 338 V CB 0.699 32.492 31.823 -0.050 0.000 1.054 338 V HN 0.662 nan 8.190 nan 0.000 0.444 339 P HA 0.473 nan 4.420 nan 0.000 0.283 339 P C -0.203 177.083 177.300 -0.024 0.000 1.271 339 P CA -0.522 62.540 63.100 -0.064 0.000 0.841 339 P CB 1.133 32.797 31.700 -0.061 0.000 1.122 340 A N 2.665 125.481 122.820 -0.008 0.000 2.567 340 A HA 0.283 4.601 4.320 -0.002 0.000 0.240 340 A C -1.764 175.821 177.584 0.003 0.000 1.053 340 A CA -0.369 51.670 52.037 0.004 0.000 0.755 340 A CB -1.544 17.462 19.000 0.010 0.000 0.978 340 A HN 0.442 nan 8.150 nan 0.000 0.507 341 P HA 0.261 nan 4.420 nan 0.000 0.281 341 P C -0.625 176.680 177.300 0.009 0.000 1.249 341 P CA -0.514 62.591 63.100 0.008 0.000 0.810 341 P CB 0.845 32.554 31.700 0.014 0.000 1.008 342 D N 0.527 120.931 120.400 0.006 0.000 2.314 342 D HA -0.057 4.581 4.640 -0.002 0.000 0.252 342 D C 1.103 177.407 176.300 0.008 0.000 1.295 342 D CA -0.143 53.861 54.000 0.007 0.000 0.995 342 D CB 0.158 40.960 40.800 0.005 0.000 1.125 342 D HN 0.488 nan 8.370 nan 0.000 0.537 343 E N -0.378 119.826 120.200 0.006 0.000 2.017 343 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 343 E C 1.856 178.459 176.600 0.004 0.000 0.997 343 E CA 1.038 57.441 56.400 0.006 0.000 0.804 343 E CB -0.014 29.688 29.700 0.003 0.000 0.757 343 E HN 0.291 nan 8.360 nan 0.000 0.448 344 K N -0.211 120.191 120.400 0.002 0.000 2.077 344 K HA -0.206 4.113 4.320 -0.002 0.000 0.213 344 K C 1.875 178.477 176.600 0.003 0.000 1.051 344 K CA 1.722 58.010 56.287 0.001 0.000 0.929 344 K CB -0.730 31.770 32.500 0.000 0.000 0.715 344 K HN 0.304 nan 8.250 nan 0.000 0.451 345 G N 0.288 109.092 108.800 0.006 0.000 2.453 345 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.215 345 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.215 345 G C 1.312 176.221 174.900 0.015 0.000 1.201 345 G CA 0.970 46.075 45.100 0.009 0.000 0.784 345 G HN 0.239 nan 8.290 nan 0.000 0.545 346 R N -0.467 120.044 120.500 0.018 0.000 2.113 346 R HA -0.140 4.198 4.340 -0.002 0.000 0.244 346 R C 2.515 178.831 176.300 0.027 0.000 1.142 346 R CA 1.502 57.618 56.100 0.027 0.000 0.953 346 R CB -0.758 29.556 30.300 0.024 0.000 0.860 346 R HN 0.364 nan 8.270 nan 0.000 0.438 347 L N 1.737 122.967 121.223 0.013 0.000 2.042 347 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 347 L C 1.899 178.772 176.870 0.005 0.000 1.076 347 L CA 1.830 56.673 54.840 0.004 0.000 0.749 347 L CB -0.410 41.645 42.059 -0.006 0.000 0.893 347 L HN 0.176 nan 8.230 nan 0.000 0.432 348 E N -0.333 119.870 120.200 0.004 0.000 2.038 348 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 348 E C 2.233 178.831 176.600 -0.003 0.000 1.000 348 E CA 1.892 58.290 56.400 -0.003 0.000 0.803 348 E CB -0.355 29.343 29.700 -0.004 0.000 0.750 348 E HN 0.581 nan 8.360 nan 0.000 0.448 349 I N 1.075 121.656 120.570 0.018 0.000 2.264 349 I HA -0.296 3.872 4.170 -0.002 0.000 0.248 349 I C 2.431 178.607 176.117 0.099 0.000 1.111 349 I CA 1.051 62.380 61.300 0.049 0.000 1.382 349 I CB -0.411 37.648 38.000 0.099 0.000 1.060 349 I HN 0.107 nan 8.210 nan 0.000 0.418 350 L N 0.573 121.846 121.223 0.083 0.000 2.056 350 L HA -0.178 4.160 4.340 -0.002 0.000 0.207 350 L C 2.674 179.581 176.870 0.062 0.000 1.078 350 L CA 1.446 56.343 54.840 0.095 0.000 0.749 350 L CB -0.504 41.584 42.059 0.048 0.000 0.901 350 L HN 0.147 nan 8.230 nan 0.000 0.433 351 K N 0.089 120.498 120.400 0.016 0.000 2.063 351 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 351 K C 2.084 178.671 176.600 -0.022 0.000 1.048 351 K CA 1.438 57.723 56.287 -0.004 0.000 0.928 351 K CB -0.303 32.188 32.500 -0.015 0.000 0.713 351 K HN 0.234 nan 8.250 nan 0.000 0.442 352 I N 0.296 120.823 120.570 -0.072 0.000 2.142 352 I HA -0.284 3.885 4.170 -0.002 0.000 0.240 352 I C 1.905 177.910 176.117 -0.187 0.000 1.078 352 I CA 1.608 62.802 61.300 -0.176 0.000 1.343 352 I CB -0.224 37.583 38.000 -0.322 0.000 1.046 352 I HN 0.224 nan 8.210 nan 0.000 0.405 353 H N -1.008 118.076 119.070 0.024 0.000 2.529 353 H HA -0.042 4.513 4.556 -0.002 0.000 0.277 353 H C 2.004 177.362 175.328 0.050 0.000 0.999 353 H CA 1.436 57.502 56.048 0.031 0.000 1.256 353 H CB 0.072 29.854 29.762 0.034 0.000 1.402 353 H HN 0.394 nan 8.280 nan 0.000 0.566 354 T N -1.810 112.831 114.554 0.145 0.000 3.060 354 T HA -0.030 4.318 4.350 -0.002 0.000 0.249 354 T C 1.852 176.599 174.700 0.078 0.000 1.079 354 T CA -0.133 62.047 62.100 0.134 0.000 1.013 354 T CB 0.126 69.079 68.868 0.141 0.000 0.975 354 T HN 0.327 nan 8.240 nan 0.000 0.518 355 R N 1.769 122.294 120.500 0.042 0.000 2.154 355 R HA -0.090 4.249 4.340 -0.002 0.000 0.248 355 R C 1.833 178.149 176.300 0.026 0.000 1.155 355 R CA 1.463 57.574 56.100 0.019 0.000 0.979 355 R CB -0.230 30.064 30.300 -0.010 0.000 0.869 355 R HN 0.320 nan 8.270 nan 0.000 0.452 356 K N 0.404 120.826 120.400 0.036 0.000 2.358 356 K HA 0.163 4.481 4.320 -0.002 0.000 0.197 356 K C 0.236 176.863 176.600 0.045 0.000 1.025 356 K CA -0.146 56.161 56.287 0.034 0.000 1.104 356 K CB 0.411 32.928 32.500 0.027 0.000 0.855 356 K HN 0.305 nan 8.250 nan 0.000 0.531 357 M N -1.195 118.443 119.600 0.063 0.000 2.537 357 M HA 0.278 4.756 4.480 -0.002 0.000 0.324 357 M C -0.486 175.863 176.300 0.083 0.000 1.187 357 M CA -0.541 54.803 55.300 0.072 0.000 0.993 357 M CB 1.320 33.972 32.600 0.085 0.000 1.666 357 M HN -0.205 nan 8.290 nan 0.000 0.461 358 N N 3.333 122.085 118.700 0.087 0.000 2.555 358 N HA 0.269 5.008 4.740 -0.002 0.000 0.244 358 N C -1.446 174.148 175.510 0.140 0.000 1.114 358 N CA -0.233 52.877 53.050 0.099 0.000 0.963 358 N CB 0.363 38.910 38.487 0.099 0.000 1.276 358 N HN 0.662 nan 8.380 nan 0.000 0.510 359 L N 2.254 123.553 121.223 0.126 0.000 2.350 359 L HA 0.427 4.766 4.340 -0.002 0.000 0.275 359 L C 0.879 177.836 176.870 0.144 0.000 1.099 359 L CA -0.754 54.174 54.840 0.147 0.000 0.808 359 L CB 1.312 43.429 42.059 0.096 0.000 1.149 359 L HN 0.395 nan 8.230 nan 0.000 0.442 360 A N 1.918 124.853 122.820 0.192 0.000 2.304 360 A HA 0.176 4.495 4.320 -0.002 0.000 0.271 360 A C 0.875 178.514 177.584 0.092 0.000 1.091 360 A CA -0.385 51.764 52.037 0.187 0.000 0.812 360 A CB 0.422 19.615 19.000 0.322 0.000 1.056 360 A HN 0.807 nan 8.150 nan 0.000 0.489 361 E N 0.270 120.503 120.200 0.055 0.000 2.516 361 E HA -0.130 4.219 4.350 -0.002 0.000 0.199 361 E C 0.446 177.058 176.600 0.020 0.000 1.069 361 E CA 1.141 57.556 56.400 0.024 0.000 0.876 361 E CB -0.063 29.642 29.700 0.007 0.000 0.843 361 E HN 0.822 nan 8.360 nan 0.000 0.530 362 D N -1.365 119.058 120.400 0.039 0.000 2.348 362 D HA -0.058 4.581 4.640 -0.002 0.000 0.211 362 D C 0.643 176.941 176.300 -0.002 0.000 0.998 362 D CA -0.017 53.998 54.000 0.025 0.000 0.873 362 D CB 0.032 40.859 40.800 0.045 0.000 0.925 362 D HN -0.181 nan 8.370 nan 0.000 0.524 363 V N 2.129 122.032 119.914 -0.017 0.000 2.377 363 V HA 0.004 4.123 4.120 -0.002 0.000 0.254 363 V C 0.342 176.356 176.094 -0.134 0.000 1.060 363 V CA -0.411 61.828 62.300 -0.102 0.000 1.068 363 V CB -0.708 31.029 31.823 -0.144 0.000 1.113 363 V HN 0.224 nan 8.190 nan 0.000 0.484 364 N N 5.197 123.825 118.700 -0.119 0.000 2.439 364 N HA 0.207 4.945 4.740 -0.002 0.000 0.243 364 N C 0.751 176.176 175.510 -0.142 0.000 1.088 364 N CA -0.020 52.969 53.050 -0.101 0.000 0.940 364 N CB 0.910 39.360 38.487 -0.062 0.000 1.180 364 N HN 0.569 nan 8.380 nan 0.000 0.505 365 L N 2.338 123.474 121.223 -0.146 0.000 2.056 365 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 365 L C 1.726 178.541 176.870 -0.091 0.000 1.078 365 L CA 0.908 55.655 54.840 -0.156 0.000 0.749 365 L CB -0.181 41.803 42.059 -0.126 0.000 0.901 365 L HN 0.469 nan 8.230 nan 0.000 0.433 366 E N 0.229 120.391 120.200 -0.064 0.000 2.086 366 E HA -0.311 4.037 4.350 -0.002 0.000 0.200 366 E C 1.917 178.495 176.600 -0.037 0.000 1.012 366 E CA 1.777 58.152 56.400 -0.040 0.000 0.812 366 E CB -0.103 29.578 29.700 -0.032 0.000 0.743 366 E HN 0.363 nan 8.360 nan 0.000 0.453 367 E N 0.416 120.589 120.200 -0.045 0.000 2.051 367 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 367 E C 1.855 178.438 176.600 -0.028 0.000 0.991 367 E CA 1.330 57.710 56.400 -0.034 0.000 0.799 367 E CB -0.315 29.363 29.700 -0.038 0.000 0.748 367 E HN 0.336 nan 8.360 nan 0.000 0.449 368 I N 0.474 121.015 120.570 -0.048 0.000 2.315 368 I HA -0.211 3.957 4.170 -0.002 0.000 0.248 368 I C 2.356 178.473 176.117 -0.000 0.000 1.117 368 I CA 0.925 62.212 61.300 -0.022 0.000 1.404 368 I CB -0.353 37.616 38.000 -0.051 0.000 1.071 368 I HN 0.239 nan 8.210 nan 0.000 0.419 369 A N 0.611 123.424 122.820 -0.010 0.000 1.917 369 A HA -0.304 4.014 4.320 -0.002 0.000 0.219 369 A C 2.308 179.896 177.584 0.005 0.000 1.182 369 A CA 2.125 54.163 52.037 0.003 0.000 0.633 369 A CB -0.541 18.457 19.000 -0.004 0.000 0.819 369 A HN 0.328 nan 8.150 nan 0.000 0.448 370 K N -1.094 119.306 120.400 -0.001 0.000 2.283 370 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 370 K C 1.720 178.324 176.600 0.007 0.000 1.048 370 K CA 1.287 57.575 56.287 0.002 0.000 0.948 370 K CB -0.199 32.299 32.500 -0.002 0.000 0.742 370 K HN 0.521 nan 8.250 nan 0.000 0.458 371 M N 0.007 119.613 119.600 0.011 0.000 2.556 371 M HA -0.007 4.472 4.480 -0.002 0.000 0.245 371 M C 0.166 176.478 176.300 0.021 0.000 1.128 371 M CA 0.691 56.001 55.300 0.017 0.000 1.069 371 M CB 0.619 33.233 32.600 0.023 0.000 1.469 371 M HN 0.029 nan 8.290 nan 0.000 0.494 372 T N -1.756 112.810 114.554 0.021 0.000 3.327 372 T HA 0.258 4.606 4.350 -0.002 0.000 0.244 372 T C -0.123 174.588 174.700 0.019 0.000 1.074 372 T CA -0.601 61.513 62.100 0.024 0.000 1.156 372 T CB -0.184 68.703 68.868 0.032 0.000 1.087 372 T HN 0.058 nan 8.240 nan 0.000 0.575 373 E N 1.995 122.204 120.200 0.015 0.000 2.752 373 E HA 0.160 4.508 4.350 -0.002 0.000 0.241 373 E C 1.340 177.949 176.600 0.014 0.000 1.016 373 E CA 0.874 57.282 56.400 0.013 0.000 0.952 373 E CB -0.104 29.603 29.700 0.012 0.000 0.921 373 E HN 0.926 nan 8.360 nan 0.000 0.515 374 G N 3.108 111.917 108.800 0.014 0.000 2.273 374 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.280 374 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.280 374 G C 0.360 175.269 174.900 0.015 0.000 1.047 374 G CA 0.155 45.264 45.100 0.014 0.000 0.869 374 G HN 0.577 nan 8.290 nan 0.000 0.502 375 C N -0.865 118.446 119.300 0.017 0.000 2.422 375 C HA 0.760 5.218 4.460 -0.002 0.000 0.364 375 C C 1.248 176.248 174.990 0.018 0.000 1.251 375 C CA -0.196 58.833 59.018 0.017 0.000 2.441 375 C CB 1.134 28.886 27.740 0.019 0.000 2.393 375 C HN 1.001 nan 8.230 nan 0.000 0.606 376 V N 0.737 120.661 119.914 0.016 0.000 2.975 376 V HA 0.751 4.869 4.120 -0.002 0.000 0.318 376 V C 1.077 177.184 176.094 0.021 0.000 1.077 376 V CA 0.152 62.463 62.300 0.018 0.000 1.000 376 V CB 0.628 32.461 31.823 0.017 0.000 1.066 376 V HN 1.015 nan 8.190 nan 0.000 0.452 377 G N 0.679 109.497 108.800 0.031 0.000 2.503 377 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.221 377 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.221 377 G C 1.418 176.323 174.900 0.008 0.000 1.131 377 G CA 1.448 46.578 45.100 0.049 0.000 0.756 377 G HN 1.439 nan 8.290 nan 0.000 0.572 378 A N 0.413 123.229 122.820 -0.007 0.000 1.930 378 A HA 0.047 4.366 4.320 -0.002 0.000 0.217 378 A C 2.164 179.715 177.584 -0.055 0.000 1.175 378 A CA 1.855 53.867 52.037 -0.041 0.000 0.627 378 A CB -0.293 18.696 19.000 -0.019 0.000 0.815 378 A HN 0.461 nan 8.150 nan 0.000 0.443 379 E N -0.281 119.903 120.200 -0.027 0.000 2.107 379 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 379 E C 1.924 178.507 176.600 -0.028 0.000 0.982 379 E CA 0.849 57.235 56.400 -0.024 0.000 0.809 379 E CB -0.190 29.507 29.700 -0.005 0.000 0.756 379 E HN 0.633 nan 8.360 nan 0.000 0.459 380 L N 0.956 122.169 121.223 -0.016 0.000 2.027 380 L HA -0.171 4.167 4.340 -0.002 0.000 0.206 380 L C 2.636 179.472 176.870 -0.056 0.000 1.074 380 L CA 1.013 55.855 54.840 0.004 0.000 0.745 380 L CB -0.468 41.621 42.059 0.051 0.000 0.898 380 L HN 0.039 nan 8.230 nan 0.000 0.433 381 K N 0.588 120.873 120.400 -0.193 0.000 2.089 381 K HA -0.255 4.064 4.320 -0.002 0.000 0.210 381 K C 2.079 178.551 176.600 -0.212 0.000 1.048 381 K CA 1.799 57.831 56.287 -0.426 0.000 0.926 381 K CB -0.122 31.997 32.500 -0.635 0.000 0.714 381 K HN 0.322 nan 8.250 nan 0.000 0.448 382 A N 1.242 123.980 122.820 -0.136 0.000 1.930 382 A HA -0.122 4.196 4.320 -0.002 0.000 0.217 382 A C 2.116 179.650 177.584 -0.083 0.000 1.175 382 A CA 1.179 53.158 52.037 -0.096 0.000 0.627 382 A CB -0.433 18.525 19.000 -0.069 0.000 0.815 382 A HN 0.304 nan 8.150 nan 0.000 0.443 383 I N -0.357 120.178 120.570 -0.058 0.000 2.127 383 I HA -0.385 3.783 4.170 -0.002 0.000 0.241 383 I C 2.562 178.612 176.117 -0.111 0.000 1.075 383 I CA 1.508 62.780 61.300 -0.048 0.000 1.334 383 I CB -0.696 37.325 38.000 0.037 0.000 1.040 383 I HN 0.394 nan 8.210 nan 0.000 0.405 384 C N 0.459 119.736 119.300 -0.039 0.000 2.401 384 C HA -0.204 4.255 4.460 -0.002 0.000 0.276 384 C C 3.113 178.021 174.990 -0.137 0.000 1.233 384 C CA 1.823 60.813 59.018 -0.046 0.000 1.753 384 C CB -1.548 26.242 27.740 0.083 0.000 2.029 384 C HN 0.655 nan 8.230 nan 0.000 0.478 385 T N -1.661 112.827 114.554 -0.110 0.000 3.055 385 T HA -0.070 4.278 4.350 -0.002 0.000 0.265 385 T C 1.627 176.248 174.700 -0.131 0.000 1.111 385 T CA 1.158 63.196 62.100 -0.104 0.000 1.118 385 T CB -0.279 68.543 68.868 -0.077 0.000 0.909 385 T HN 0.497 nan 8.240 nan 0.000 0.501 386 E N 1.161 121.268 120.200 -0.155 0.000 2.122 386 E HA 0.156 4.505 4.350 -0.002 0.000 0.190 386 E C 2.501 178.967 176.600 -0.224 0.000 0.977 386 E CA 0.991 57.298 56.400 -0.155 0.000 0.820 386 E CB -0.326 29.299 29.700 -0.126 0.000 0.770 386 E HN 0.636 nan 8.360 nan 0.000 0.462 387 A N 0.738 123.333 122.820 -0.375 0.000 1.933 387 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 387 A C 2.409 179.766 177.584 -0.378 0.000 1.175 387 A CA 1.925 53.626 52.037 -0.559 0.000 0.628 387 A CB -1.015 17.128 19.000 -1.430 0.000 0.814 387 A HN 0.347 nan 8.150 nan 0.000 0.444 388 G N -1.040 107.587 108.800 -0.290 0.000 2.422 388 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.218 388 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.218 388 G C 1.496 176.317 174.900 -0.131 0.000 1.146 388 G CA 1.115 46.116 45.100 -0.166 0.000 0.769 388 G HN 0.397 nan 8.290 nan 0.000 0.547 389 M N 0.777 120.300 119.600 -0.129 0.000 2.394 389 M HA 0.029 4.508 4.480 -0.002 0.000 0.264 389 M C 1.987 178.228 176.300 -0.099 0.000 1.073 389 M CA 0.616 55.858 55.300 -0.097 0.000 1.111 389 M CB -0.634 31.915 32.600 -0.086 0.000 1.401 389 M HN 0.150 nan 8.290 nan 0.000 0.448 390 N N 1.089 119.714 118.700 -0.124 0.000 2.171 390 N HA -0.037 4.702 4.740 -0.002 0.000 0.184 390 N C 1.804 177.245 175.510 -0.115 0.000 1.021 390 N CA 1.504 54.487 53.050 -0.111 0.000 0.854 390 N CB -0.251 38.163 38.487 -0.122 0.000 0.994 390 N HN 0.303 nan 8.380 nan 0.000 0.426 391 A N 2.127 124.863 122.820 -0.140 0.000 1.858 391 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 391 A C 2.142 179.655 177.584 -0.118 0.000 1.190 391 A CA 0.979 52.919 52.037 -0.161 0.000 0.617 391 A CB -0.613 18.277 19.000 -0.183 0.000 0.827 391 A HN 0.107 nan 8.150 nan 0.000 0.443 392 I N -0.278 120.239 120.570 -0.089 0.000 2.145 392 I HA -0.289 3.879 4.170 -0.002 0.000 0.244 392 I C 2.579 178.664 176.117 -0.054 0.000 1.075 392 I CA 1.891 63.156 61.300 -0.059 0.000 1.332 392 I CB -1.371 36.600 38.000 -0.050 0.000 1.033 392 I HN 0.382 nan 8.210 nan 0.000 0.410 393 R N 0.414 120.878 120.500 -0.060 0.000 2.105 393 R HA -0.172 4.166 4.340 -0.002 0.000 0.239 393 R C 1.254 177.526 176.300 -0.046 0.000 1.135 393 R CA 1.223 57.294 56.100 -0.049 0.000 0.967 393 R CB -0.135 30.134 30.300 -0.051 0.000 0.861 393 R HN 0.425 nan 8.270 nan 0.000 0.442 394 E N 0.544 120.707 120.200 -0.061 0.000 2.311 394 E HA 0.093 4.442 4.350 -0.002 0.000 0.198 394 E C -0.530 176.041 176.600 -0.049 0.000 1.115 394 E CA -0.172 56.196 56.400 -0.054 0.000 1.140 394 E CB 0.066 29.727 29.700 -0.065 0.000 1.204 394 E HN 0.195 nan 8.360 nan 0.000 0.446 395 L N 0.764 121.963 121.223 -0.040 0.000 3.879 395 L HA -0.355 3.984 4.340 -0.002 0.000 0.481 395 L C 0.373 177.235 176.870 -0.014 0.000 1.232 395 L CA 0.771 55.599 54.840 -0.021 0.000 0.736 395 L CB -1.359 40.697 42.059 -0.006 0.000 1.511 395 L HN 0.285 nan 8.230 nan 0.000 0.830 396 R N -0.266 120.204 120.500 -0.051 0.000 3.112 396 R HA 0.471 4.810 4.340 -0.002 0.000 0.227 396 R C 0.656 176.961 176.300 0.008 0.000 1.519 396 R CA -0.790 55.282 56.100 -0.048 0.000 1.051 396 R CB 0.733 30.843 30.300 -0.316 0.000 1.652 396 R HN 0.104 nan 8.270 nan 0.000 0.517 397 D N -1.142 119.323 120.400 0.110 0.000 2.410 397 D HA 0.079 4.717 4.640 -0.002 0.000 0.275 397 D C -1.119 175.321 176.300 0.233 0.000 1.152 397 D CA 0.254 54.364 54.000 0.182 0.000 0.825 397 D CB 0.801 41.751 40.800 0.250 0.000 1.312 397 D HN 0.427 nan 8.370 nan 0.000 0.532 398 Y N -1.031 119.281 120.300 0.020 0.000 2.534 398 Y HA 0.688 5.237 4.550 -0.002 0.000 0.345 398 Y C -1.038 174.889 175.900 0.045 0.000 1.031 398 Y CA -1.374 56.746 58.100 0.034 0.000 1.022 398 Y CB 1.197 39.676 38.460 0.032 0.000 1.292 398 Y HN -0.334 nan 8.280 nan 0.000 0.459 399 V N 2.423 122.389 119.914 0.086 0.000 2.427 399 V HA 0.517 4.636 4.120 -0.002 0.000 0.286 399 V C -0.154 176.030 176.094 0.150 0.000 1.034 399 V CA -0.499 61.827 62.300 0.042 0.000 0.893 399 V CB 1.465 33.360 31.823 0.120 0.000 0.982 399 V HN 0.975 nan 8.190 nan 0.000 0.452 400 T N 4.624 119.233 114.554 0.091 0.000 2.929 400 T HA 0.276 4.625 4.350 -0.002 0.000 0.284 400 T C 1.066 175.905 174.700 0.232 0.000 1.014 400 T CA -0.598 61.582 62.100 0.133 0.000 1.051 400 T CB 1.422 70.311 68.868 0.035 0.000 1.028 400 T HN 0.485 nan 8.240 nan 0.000 0.485 401 M N 1.694 121.385 119.600 0.152 0.000 2.143 401 M HA -0.141 4.338 4.480 -0.002 0.000 0.258 401 M C 1.790 178.181 176.300 0.153 0.000 1.071 401 M CA 1.421 56.790 55.300 0.115 0.000 1.088 401 M CB -0.984 31.642 32.600 0.043 0.000 1.360 401 M HN 0.699 nan 8.290 nan 0.000 0.404 402 D N 0.042 120.508 120.400 0.109 0.000 2.084 402 D HA -0.187 4.451 4.640 -0.002 0.000 0.194 402 D C 1.267 177.614 176.300 0.078 0.000 0.990 402 D CA 1.426 55.472 54.000 0.075 0.000 0.826 402 D CB -0.049 40.774 40.800 0.039 0.000 0.971 402 D HN 0.304 nan 8.370 nan 0.000 0.453 403 D N -0.250 120.185 120.400 0.058 0.000 2.170 403 D HA -0.208 4.431 4.640 -0.002 0.000 0.193 403 D C 2.073 178.345 176.300 -0.048 0.000 1.004 403 D CA 0.866 54.847 54.000 -0.031 0.000 0.860 403 D CB -0.663 40.072 40.800 -0.108 0.000 0.931 403 D HN 0.329 nan 8.370 nan 0.000 0.448 404 F N 0.992 120.931 119.950 -0.018 0.000 2.113 404 F HA -0.036 4.491 4.527 -0.001 0.000 0.297 404 F C 2.593 178.388 175.800 -0.009 0.000 1.103 404 F CA 0.910 58.903 58.000 -0.011 0.000 1.248 404 F CB -0.177 38.821 39.000 -0.004 0.000 0.999 404 F HN -0.173 nan 8.300 nan 0.000 0.475 405 R N 0.303 120.912 120.500 0.183 0.000 2.117 405 R HA -0.211 4.127 4.340 -0.002 0.000 0.243 405 R C 2.063 178.393 176.300 0.050 0.000 1.143 405 R CA 1.623 57.780 56.100 0.095 0.000 0.968 405 R CB -0.466 29.875 30.300 0.067 0.000 0.863 405 R HN 0.294 nan 8.270 nan 0.000 0.444 406 K N -0.063 120.353 120.400 0.027 0.000 2.155 406 K HA -0.009 4.309 4.320 -0.002 0.000 0.203 406 K C 2.088 178.676 176.600 -0.021 0.000 1.052 406 K CA 0.962 57.246 56.287 -0.005 0.000 0.948 406 K CB 0.029 32.516 32.500 -0.021 0.000 0.728 406 K HN 0.139 nan 8.250 nan 0.000 0.448 407 A N 0.737 123.533 122.820 -0.039 0.000 1.841 407 A HA -0.121 4.197 4.320 -0.002 0.000 0.214 407 A C 2.262 179.839 177.584 -0.011 0.000 1.195 407 A CA 1.391 53.393 52.037 -0.059 0.000 0.611 407 A CB -0.789 18.131 19.000 -0.134 0.000 0.835 407 A HN 0.047 nan 8.150 nan 0.000 0.443 408 V N 1.213 121.146 119.914 0.032 0.000 2.252 408 V HA -0.379 3.739 4.120 -0.002 0.000 0.249 408 V C 2.681 178.787 176.094 0.021 0.000 1.056 408 V CA 2.812 65.137 62.300 0.042 0.000 1.022 408 V CB -1.188 30.676 31.823 0.067 0.000 0.641 408 V HN 0.933 nan 8.190 nan 0.000 0.445 409 E N 1.255 121.466 120.200 0.018 0.000 2.130 409 E HA -0.325 4.024 4.350 -0.002 0.000 0.196 409 E C 2.150 178.751 176.600 0.001 0.000 0.998 409 E CA 2.408 58.814 56.400 0.010 0.000 0.806 409 E CB -0.482 29.223 29.700 0.009 0.000 0.738 409 E HN 0.633 nan 8.360 nan 0.000 0.459 410 K N 0.408 120.804 120.400 -0.006 0.000 2.031 410 K HA -0.062 4.256 4.320 -0.002 0.000 0.205 410 K C 2.231 178.825 176.600 -0.010 0.000 1.049 410 K CA 1.590 57.870 56.287 -0.012 0.000 0.939 410 K CB -0.155 32.331 32.500 -0.023 0.000 0.717 410 K HN 0.266 nan 8.250 nan 0.000 0.438 411 I N 0.992 121.556 120.570 -0.009 0.000 2.439 411 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 411 I C 2.313 178.429 176.117 -0.001 0.000 1.139 411 I CA 0.705 62.001 61.300 -0.008 0.000 1.438 411 I CB -0.106 37.889 38.000 -0.008 0.000 1.085 411 I HN 0.296 nan 8.210 nan 0.000 0.427 412 M N -0.156 119.447 119.600 0.004 0.000 2.200 412 M HA -0.149 4.330 4.480 -0.002 0.000 0.265 412 M C 2.009 178.311 176.300 0.004 0.000 1.066 412 M CA 1.626 56.929 55.300 0.006 0.000 1.127 412 M CB -0.750 31.857 32.600 0.010 0.000 1.379 412 M HN 0.205 nan 8.290 nan 0.000 0.420 413 E N 0.542 120.743 120.200 0.002 0.000 2.072 413 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 413 E C 1.988 178.588 176.600 -0.001 0.000 0.985 413 E CA 1.096 57.496 56.400 0.000 0.000 0.801 413 E CB 0.013 29.712 29.700 -0.001 0.000 0.750 413 E HN 0.295 nan 8.360 nan 0.000 0.452 414 K N 1.255 121.653 120.400 -0.003 0.000 2.160 414 K HA -0.233 4.085 4.320 -0.002 0.000 0.206 414 K C 1.984 178.583 176.600 -0.002 0.000 1.047 414 K CA 1.426 57.711 56.287 -0.004 0.000 0.930 414 K CB 0.052 32.547 32.500 -0.008 0.000 0.720 414 K HN -0.116 nan 8.250 nan 0.000 0.450 415 K N 0.607 121.008 120.400 0.000 0.000 2.167 415 K HA -0.054 4.264 4.320 -0.002 0.000 0.203 415 K C 0.520 177.122 176.600 0.004 0.000 1.052 415 K CA 1.001 57.290 56.287 0.003 0.000 0.956 415 K CB 0.212 32.715 32.500 0.004 0.000 0.735 415 K HN -0.009 nan 8.250 nan 0.000 0.451 416 K N 1.447 121.849 120.400 0.003 0.000 3.077 416 K HA 0.054 4.373 4.320 -0.002 0.000 0.269 416 K C -0.517 176.084 176.600 0.002 0.000 0.973 416 K CA -0.193 56.096 56.287 0.003 0.000 1.162 416 K CB 0.370 32.872 32.500 0.003 0.000 1.079 416 K HN -0.068 nan 8.250 nan 0.000 0.456 417 V N 2.066 121.981 119.914 0.002 0.000 2.070 417 V HA -0.009 4.110 4.120 -0.002 0.000 0.239 417 V C 0.781 176.876 176.094 0.002 0.000 1.472 417 V CA 0.383 62.684 62.300 0.002 0.000 1.453 417 V CB -1.171 30.653 31.823 0.001 0.000 1.503 417 V HN 0.387 nan 8.190 nan 0.000 0.501 418 K N 0.000 120.401 120.400 0.002 0.000 2.780 418 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 418 K CA 0.000 56.289 56.287 0.003 0.000 0.838 418 K CB 0.000 32.502 32.500 0.003 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543