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 3kcf_1_E DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.180 176.117 0.105 0.000 1.063 171 I CA 0.000 61.374 61.300 0.124 0.000 1.566 171 I CB 0.000 38.132 38.000 0.220 0.000 1.214 172 S N 1.841 117.594 115.700 0.089 0.000 2.681 172 S HA 0.426 4.896 4.470 0.000 0.000 0.270 172 S C -0.110 174.524 174.600 0.056 0.000 1.209 172 S CA -0.544 57.693 58.200 0.061 0.000 0.988 172 S CB 0.787 64.015 63.200 0.047 0.000 1.006 172 S HN 0.602 nan 8.310 nan 0.000 0.558 173 E N 0.468 120.685 120.200 0.029 0.000 2.413 173 E HA 0.416 4.766 4.350 0.000 0.000 0.263 173 E C 1.224 177.834 176.600 0.017 0.000 1.015 173 E CA 1.128 57.534 56.400 0.010 0.000 0.916 173 E CB -0.062 29.637 29.700 -0.001 0.000 0.947 173 E HN 0.879 nan 8.360 nan 0.000 0.440 174 G N 2.294 111.097 108.800 0.005 0.000 2.205 174 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 174 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 174 G C 0.555 175.484 174.900 0.048 0.000 0.980 174 G CA 0.417 45.526 45.100 0.015 0.000 0.632 174 G HN 0.565 nan 8.290 nan 0.000 0.533 175 T N 1.783 116.389 114.554 0.087 0.000 2.926 175 T HA 0.511 4.861 4.350 0.000 0.000 0.307 175 T C 0.753 175.590 174.700 0.228 0.000 1.059 175 T CA 1.026 63.217 62.100 0.153 0.000 1.122 175 T CB 1.267 70.261 68.868 0.209 0.000 0.972 175 T HN 1.076 nan 8.240 nan 0.000 0.545 176 T N 0.414 115.106 114.554 0.230 0.000 2.916 176 T HA 0.461 4.811 4.350 0.000 0.000 0.292 176 T C 1.022 175.882 174.700 0.267 0.000 1.055 176 T CA -1.004 61.268 62.100 0.286 0.000 1.009 176 T CB 1.226 70.183 68.868 0.148 0.000 1.118 176 T HN 0.210 nan 8.240 nan 0.000 0.497 177 L N 1.099 122.502 121.223 0.301 0.000 2.013 177 L HA 0.016 4.357 4.340 0.000 0.000 0.212 177 L C 2.477 179.371 176.870 0.040 0.000 1.073 177 L CA 2.011 56.895 54.840 0.072 0.000 0.753 177 L CB -1.013 41.117 42.059 0.118 0.000 0.890 177 L HN 0.818 nan 8.230 nan 0.000 0.432 178 K N -0.210 120.237 120.400 0.078 0.000 2.063 178 K HA -0.175 4.145 4.320 0.000 0.000 0.208 178 K C 1.883 178.537 176.600 0.090 0.000 1.048 178 K CA 1.615 57.944 56.287 0.070 0.000 0.928 178 K CB -0.435 32.099 32.500 0.056 0.000 0.713 178 K HN 0.429 nan 8.250 nan 0.000 0.442 179 D N 0.008 120.457 120.400 0.082 0.000 2.104 179 D HA -0.161 4.479 4.640 0.000 0.000 0.194 179 D C 1.917 178.287 176.300 0.117 0.000 0.994 179 D CA 1.142 55.198 54.000 0.092 0.000 0.830 179 D CB -0.060 40.788 40.800 0.079 0.000 0.959 179 D HN 0.170 nan 8.370 nan 0.000 0.452 180 L N 0.556 121.811 121.223 0.054 0.000 2.017 180 L HA -0.142 4.198 4.340 0.000 0.000 0.208 180 L C 2.654 179.534 176.870 0.018 0.000 1.073 180 L CA 0.617 55.460 54.840 0.004 0.000 0.745 180 L CB -0.361 41.633 42.059 -0.108 0.000 0.894 180 L HN 0.020 nan 8.230 nan 0.000 0.432 181 I N -0.978 119.605 120.570 0.020 0.000 2.068 181 I HA -0.431 3.739 4.170 0.000 0.000 0.238 181 I C 2.584 178.739 176.117 0.063 0.000 1.046 181 I CA 1.959 63.277 61.300 0.030 0.000 1.306 181 I CB -0.477 37.550 38.000 0.044 0.000 1.023 181 I HN 0.167 nan 8.210 nan 0.000 0.399 182 Y N 1.787 122.085 120.300 -0.003 0.000 2.102 182 Y HA -0.399 4.151 4.550 0.000 0.000 0.280 182 Y C 2.357 178.259 175.900 0.003 0.000 1.178 182 Y CA 2.215 60.317 58.100 0.003 0.000 1.146 182 Y CB -0.392 38.072 38.460 0.006 0.000 0.968 182 Y HN 0.273 nan 8.280 nan 0.000 0.504 183 D N -0.075 120.398 120.400 0.122 0.000 2.117 183 D HA -0.210 4.430 4.640 0.000 0.000 0.197 183 D C 2.304 178.576 176.300 -0.046 0.000 0.987 183 D CA 1.985 56.009 54.000 0.041 0.000 0.829 183 D CB -0.413 40.447 40.800 0.099 0.000 0.961 183 D HN 0.654 nan 8.370 nan 0.000 0.460 184 M N -0.229 119.352 119.600 -0.033 0.000 2.099 184 M HA -0.067 4.413 4.480 0.000 0.000 0.262 184 M C 2.024 178.283 176.300 -0.069 0.000 1.067 184 M CA 1.456 56.737 55.300 -0.033 0.000 1.124 184 M CB -1.033 31.563 32.600 -0.006 0.000 1.353 184 M HN -0.314 nan 8.290 nan 0.000 0.410 185 T N 0.877 115.370 114.554 -0.103 0.000 2.896 185 T HA -0.089 4.261 4.350 0.000 0.000 0.270 185 T C 0.941 175.530 174.700 -0.185 0.000 1.104 185 T CA 1.842 63.859 62.100 -0.137 0.000 1.115 185 T CB -0.491 68.276 68.868 -0.168 0.000 0.843 185 T HN 0.642 nan 8.240 nan 0.000 0.523 186 T N -0.568 113.852 114.554 -0.223 0.000 3.275 186 T HA 0.372 4.722 4.350 0.000 0.000 0.298 186 T C 0.783 175.418 174.700 -0.108 0.000 0.988 186 T CA -0.423 61.558 62.100 -0.197 0.000 0.936 186 T CB 0.681 69.356 68.868 -0.322 0.000 1.159 186 T HN 0.138 nan 8.240 nan 0.000 0.519 187 S N 0.575 116.229 115.700 -0.077 0.000 3.733 187 S HA 0.502 4.972 4.470 0.000 0.000 0.178 187 S C 1.074 175.657 174.600 -0.029 0.000 1.032 187 S CA -0.211 57.965 58.200 -0.040 0.000 1.191 187 S CB -0.623 62.563 63.200 -0.024 0.000 1.657 187 S HN 0.467 nan 8.310 nan 0.000 0.863 188 G N 1.971 110.758 108.800 -0.020 0.000 2.138 188 G HA2 0.158 4.118 3.960 0.000 0.000 0.256 188 G HA3 0.158 4.118 3.960 0.000 0.000 0.256 188 G C 0.521 175.410 174.900 -0.019 0.000 1.141 188 G CA 0.102 45.193 45.100 -0.015 0.000 0.967 188 G HN 0.404 nan 8.290 nan 0.000 0.435 189 S N 1.910 117.599 115.700 -0.018 0.000 2.493 189 S HA -0.031 4.439 4.470 0.000 0.000 0.243 189 S C 1.744 176.332 174.600 -0.020 0.000 0.991 189 S CA 0.668 58.857 58.200 -0.018 0.000 0.957 189 S CB -0.025 63.165 63.200 -0.017 0.000 0.756 189 S HN 0.947 nan 8.310 nan 0.000 0.521 190 G N 0.368 109.155 108.800 -0.022 0.000 2.444 190 G HA2 0.308 4.268 3.960 0.000 0.000 0.268 190 G HA3 0.308 4.268 3.960 0.000 0.000 0.268 190 G C 0.370 175.254 174.900 -0.028 0.000 1.203 190 G CA -0.582 44.498 45.100 -0.033 0.000 0.835 190 G HN 0.228 nan 8.290 nan 0.000 0.543 191 S N 0.190 115.864 115.700 -0.044 0.000 2.723 191 S HA 0.194 4.664 4.470 0.000 0.000 0.231 191 S C 1.048 175.643 174.600 -0.007 0.000 0.967 191 S CA 0.494 58.681 58.200 -0.022 0.000 0.958 191 S CB -0.296 62.890 63.200 -0.023 0.000 0.778 191 S HN 0.979 nan 8.310 nan 0.000 0.537 192 G N -0.061 108.735 108.800 -0.006 0.000 2.694 192 G HA2 0.652 4.612 3.960 0.000 0.000 0.290 192 G HA3 0.652 4.612 3.960 0.000 0.000 0.290 192 G C -0.832 174.107 174.900 0.066 0.000 1.386 192 G CA -0.893 44.261 45.100 0.090 0.000 0.872 192 G HN 0.206 nan 8.290 nan 0.000 0.475 193 L N 0.024 121.300 121.223 0.088 0.000 2.488 193 L HA 0.398 4.738 4.340 0.000 0.000 0.249 193 L C -1.974 174.922 176.870 0.042 0.000 1.151 193 L CA -1.776 53.087 54.840 0.040 0.000 0.806 193 L CB 0.952 43.018 42.059 0.011 0.000 1.261 193 L HN 0.211 nan 8.230 nan 0.000 0.484 194 P HA 0.058 nan 4.420 nan 0.000 0.271 194 P C 0.319 177.642 177.300 0.037 0.000 1.226 194 P CA -0.360 62.757 63.100 0.028 0.000 0.765 194 P CB 0.620 32.333 31.700 0.021 0.000 0.835 195 L N 3.663 124.913 121.223 0.046 0.000 2.054 195 L HA -0.259 4.081 4.340 0.000 0.000 0.220 195 L C 2.059 178.957 176.870 0.048 0.000 1.081 195 L CA 1.959 56.835 54.840 0.059 0.000 0.780 195 L CB -1.435 40.660 42.059 0.060 0.000 0.893 195 L HN 0.424 nan 8.230 nan 0.000 0.438 196 L N -1.449 119.795 121.223 0.036 0.000 2.046 196 L HA -0.183 4.157 4.340 0.000 0.000 0.208 196 L C 2.427 179.313 176.870 0.027 0.000 1.077 196 L CA 1.338 56.196 54.840 0.030 0.000 0.747 196 L CB -0.560 41.515 42.059 0.027 0.000 0.896 196 L HN 0.051 nan 8.230 nan 0.000 0.432 197 V N -1.095 118.832 119.914 0.020 0.000 2.343 197 V HA -0.322 3.798 4.120 0.000 0.000 0.247 197 V C 2.460 178.544 176.094 -0.016 0.000 1.051 197 V CA 1.618 63.921 62.300 0.005 0.000 1.036 197 V CB -0.600 31.218 31.823 -0.008 0.000 0.654 197 V HN 0.522 nan 8.190 nan 0.000 0.451 198 Q N -0.204 119.594 119.800 -0.002 0.000 2.061 198 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 198 Q C 2.460 178.464 176.000 0.008 0.000 0.984 198 Q CA 2.087 57.886 55.803 -0.007 0.000 0.846 198 Q CB -0.289 28.482 28.738 0.053 0.000 0.902 198 Q HN 0.538 nan 8.270 nan 0.000 0.421 199 R N 0.255 120.773 120.500 0.029 0.000 2.105 199 R HA -0.138 4.202 4.340 0.000 0.000 0.239 199 R C 2.036 178.346 176.300 0.017 0.000 1.135 199 R CA 2.061 58.174 56.100 0.021 0.000 0.967 199 R CB -0.374 29.938 30.300 0.021 0.000 0.861 199 R HN 0.155 nan 8.270 nan 0.000 0.442 200 T N 0.792 115.366 114.554 0.034 0.000 2.701 200 T HA -0.052 4.298 4.350 0.000 0.000 0.263 200 T C 1.827 176.606 174.700 0.132 0.000 1.040 200 T CA 1.609 63.755 62.100 0.077 0.000 1.147 200 T CB -0.202 68.722 68.868 0.094 0.000 0.865 200 T HN 0.167 nan 8.240 nan 0.000 0.426 201 I N 1.605 122.199 120.570 0.040 0.000 2.151 201 I HA -0.274 3.896 4.170 0.000 0.000 0.243 201 I C 2.975 179.154 176.117 0.104 0.000 1.080 201 I CA 1.403 62.661 61.300 -0.069 0.000 1.339 201 I CB -0.613 37.147 38.000 -0.401 0.000 1.039 201 I HN 0.217 nan 8.210 nan 0.000 0.409 202 A N 1.113 123.973 122.820 0.067 0.000 1.865 202 A HA -0.201 4.119 4.320 0.000 0.000 0.217 202 A C 2.248 179.882 177.584 0.083 0.000 1.191 202 A CA 1.627 53.742 52.037 0.129 0.000 0.623 202 A CB -0.619 18.420 19.000 0.064 0.000 0.826 202 A HN 0.409 nan 8.150 nan 0.000 0.444 203 R N -1.077 119.418 120.500 -0.008 0.000 2.319 203 R HA 0.081 4.421 4.340 0.000 0.000 0.204 203 R C 0.776 177.106 176.300 0.050 0.000 0.954 203 R CA 0.937 56.998 56.100 -0.064 0.000 1.066 203 R CB -0.240 30.003 30.300 -0.096 0.000 0.991 203 R HN 0.385 nan 8.270 nan 0.000 0.486 204 T N 0.279 114.938 114.554 0.174 0.000 3.003 204 T HA 0.291 4.642 4.350 0.000 0.000 0.261 204 T C 0.593 175.422 174.700 0.215 0.000 1.003 204 T CA -0.283 61.930 62.100 0.188 0.000 0.917 204 T CB 0.335 69.365 68.868 0.271 0.000 1.084 204 T HN 0.002 nan 8.240 nan 0.000 0.522 205 I N 1.960 122.737 120.570 0.345 0.000 2.754 205 I HA 0.109 4.279 4.170 0.000 0.000 0.285 205 I C -0.241 175.994 176.117 0.198 0.000 1.166 205 I CA -0.072 61.436 61.300 0.346 0.000 1.417 205 I CB 1.002 39.238 38.000 0.394 0.000 1.382 205 I HN -0.151 nan 8.210 nan 0.000 0.588 206 V N 7.306 127.294 119.914 0.122 0.000 2.334 206 V HA 0.283 4.403 4.120 0.000 0.000 0.281 206 V C 0.214 176.355 176.094 0.079 0.000 1.016 206 V CA -0.668 61.678 62.300 0.077 0.000 0.832 206 V CB 1.094 32.930 31.823 0.022 0.000 0.999 206 V HN 0.438 nan 8.190 nan 0.000 0.439 207 L N 4.457 125.730 121.223 0.082 0.000 2.485 207 L HA 0.166 4.506 4.340 0.000 0.000 0.275 207 L C 1.194 178.153 176.870 0.147 0.000 1.207 207 L CA 0.127 55.023 54.840 0.093 0.000 0.855 207 L CB 0.534 42.580 42.059 -0.023 0.000 1.114 207 L HN 0.684 nan 8.230 nan 0.000 0.485 208 Q N 1.995 121.914 119.800 0.199 0.000 2.527 208 Q HA 0.187 4.527 4.340 0.000 0.000 0.194 208 Q C -0.349 175.771 176.000 0.200 0.000 0.963 208 Q CA 0.608 56.496 55.803 0.141 0.000 0.861 208 Q CB 0.480 29.248 28.738 0.051 0.000 1.051 208 Q HN 0.752 nan 8.270 nan 0.000 0.605 209 E N -0.819 119.480 120.200 0.166 0.000 2.416 209 E HA 0.353 4.703 4.350 0.000 0.000 0.280 209 E C -1.286 175.009 176.600 -0.509 0.000 1.055 209 E CA -0.556 55.787 56.400 -0.095 0.000 0.825 209 E CB 0.955 30.589 29.700 -0.110 0.000 1.312 209 E HN -0.011 nan 8.360 nan 0.000 0.452 210 S N 0.642 115.619 115.700 -1.204 0.000 2.549 210 S HA 0.310 4.780 4.470 0.000 0.000 0.283 210 S C 0.617 174.881 174.600 -0.559 0.000 1.320 210 S CA -0.557 56.820 58.200 -1.371 0.000 1.058 210 S CB -0.156 62.261 63.200 -1.306 0.000 0.882 210 S HN 0.616 nan 8.310 nan 0.000 0.498 211 I N 2.201 122.545 120.570 -0.376 0.000 3.424 211 I HA 0.664 4.834 4.170 0.000 0.000 0.339 211 I C 0.469 176.517 176.117 -0.115 0.000 1.549 211 I CA -0.568 60.641 61.300 -0.151 0.000 1.049 211 I CB -0.339 37.655 38.000 -0.010 0.000 1.439 211 I HN 0.805 nan 8.210 nan 0.000 0.500 212 G N 2.082 110.782 108.800 -0.166 0.000 2.576 212 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 212 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 212 G C -1.128 173.721 174.900 -0.085 0.000 1.242 212 G CA -0.773 44.269 45.100 -0.097 0.000 0.819 212 G HN 0.562 nan 8.290 nan 0.000 0.655 213 K N 0.346 120.710 120.400 -0.059 0.000 2.346 213 K HA 0.978 5.298 4.320 0.000 0.000 0.238 213 K C 0.525 177.094 176.600 -0.052 0.000 1.039 213 K CA -0.612 55.649 56.287 -0.042 0.000 0.861 213 K CB 2.340 34.826 32.500 -0.023 0.000 1.278 213 K HN 2.195 nan 8.250 nan 0.000 0.460 214 G N -0.020 108.742 108.800 -0.064 0.000 2.452 214 G HA2 0.039 3.999 3.960 0.000 0.000 0.224 214 G HA3 0.039 3.999 3.960 0.000 0.000 0.224 214 G C -0.117 174.683 174.900 -0.167 0.000 1.208 214 G CA -0.184 44.856 45.100 -0.100 0.000 0.946 214 G HN 0.507 nan 8.290 nan 0.000 0.481 215 R N -0.597 119.752 120.500 -0.252 0.000 2.320 215 R HA -0.209 4.131 4.340 0.000 0.000 0.194 215 R C 0.215 176.032 176.300 -0.804 0.000 1.075 215 R CA 2.658 58.425 56.100 -0.554 0.000 0.442 215 R CB -1.133 28.947 30.300 -0.366 0.000 0.754 215 R HN 0.471 nan 8.270 nan 0.000 0.265 216 F N -1.952 118.014 119.950 0.027 0.000 2.574 216 F HA 0.456 4.983 4.527 0.000 0.000 0.313 216 F C 0.513 176.211 175.800 -0.169 0.000 1.130 216 F CA -0.441 57.581 58.000 0.036 0.000 0.936 216 F CB 2.322 41.446 39.000 0.206 0.000 1.219 216 F HN 0.572 nan 8.300 nan 0.000 0.445 217 G N 2.145 110.955 108.800 0.017 0.000 2.825 217 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 217 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 217 G C -0.953 173.874 174.900 -0.122 0.000 1.362 217 G CA -0.671 44.328 45.100 -0.168 0.000 0.975 217 G HN 0.941 nan 8.290 nan 0.000 0.594 218 E N 0.218 120.409 120.200 -0.014 0.000 2.249 218 E HA 0.508 4.858 4.350 0.000 0.000 0.280 218 E C 0.243 176.917 176.600 0.124 0.000 1.016 218 E CA -0.911 55.526 56.400 0.062 0.000 0.830 218 E CB 1.193 30.999 29.700 0.176 0.000 1.081 218 E HN 0.474 nan 8.360 nan 0.000 0.395 219 V N 5.177 125.126 119.914 0.057 0.000 2.465 219 V HA 0.247 4.367 4.120 0.000 0.000 0.279 219 V C -0.623 175.525 176.094 0.091 0.000 1.045 219 V CA -0.294 62.063 62.300 0.096 0.000 0.938 219 V CB 0.402 32.251 31.823 0.042 0.000 0.986 219 V HN 0.662 nan 8.190 nan 0.000 0.467 220 W N 3.125 124.376 121.300 -0.081 0.000 2.850 220 W HA 0.674 5.334 4.660 0.000 0.000 0.349 220 W C 0.139 176.648 176.519 -0.017 0.000 1.133 220 W CA -0.933 56.371 57.345 -0.067 0.000 1.117 220 W CB 1.151 30.522 29.460 -0.148 0.000 1.442 220 W HN 0.317 nan 8.180 nan 0.000 0.575 221 R N 1.207 121.837 120.500 0.215 0.000 2.338 221 R HA 0.705 5.045 4.340 0.000 0.000 0.317 221 R C -0.255 176.077 176.300 0.054 0.000 0.968 221 R CA -0.276 55.873 56.100 0.082 0.000 0.849 221 R CB 0.642 30.944 30.300 0.003 0.000 1.128 221 R HN 0.704 nan 8.270 nan 0.000 0.448 222 G N 2.714 111.504 108.800 -0.015 0.000 2.658 222 G HA2 0.458 4.419 3.960 0.000 0.000 0.292 222 G HA3 0.458 4.419 3.960 0.000 0.000 0.292 222 G C -1.427 173.460 174.900 -0.021 0.000 1.320 222 G CA -0.690 44.420 45.100 0.017 0.000 0.933 222 G HN 0.462 nan 8.290 nan 0.000 0.476 223 K N -0.618 119.798 120.400 0.028 0.000 2.371 223 K HA 0.366 4.686 4.320 0.000 0.000 0.251 223 K C -1.965 174.710 176.600 0.124 0.000 0.934 223 K CA -0.650 55.657 56.287 0.034 0.000 0.798 223 K CB 3.156 35.645 32.500 -0.019 0.000 1.204 223 K HN 0.477 nan 8.250 nan 0.000 0.427 224 W N 3.624 124.912 121.300 -0.020 0.000 2.424 224 W HA 0.271 4.931 4.660 0.000 0.000 0.318 224 W C -0.226 176.289 176.519 -0.006 0.000 1.016 224 W CA -0.386 56.958 57.345 -0.001 0.000 1.268 224 W CB 0.710 30.173 29.460 0.004 0.000 1.297 224 W HN 0.665 nan 8.180 nan 0.000 0.428 225 R N 4.572 124.712 120.500 -0.601 0.000 3.416 225 R HA -0.244 4.096 4.340 0.000 0.000 0.263 225 R C 1.058 177.244 176.300 -0.190 0.000 1.053 225 R CA 1.299 57.100 56.100 -0.498 0.000 0.705 225 R CB -1.629 28.213 30.300 -0.763 0.000 1.124 225 R HN 1.253 nan 8.270 nan 0.000 0.444 226 G N -0.583 108.149 108.800 -0.114 0.000 2.420 226 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 226 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 226 G C 0.019 174.912 174.900 -0.011 0.000 1.117 226 G CA 0.298 45.365 45.100 -0.054 0.000 0.657 226 G HN 0.466 nan 8.290 nan 0.000 0.512 227 E N 2.104 122.329 120.200 0.042 0.000 2.344 227 E HA 0.422 4.772 4.350 0.000 0.000 0.270 227 E C 0.244 176.872 176.600 0.046 0.000 1.021 227 E CA -0.056 56.386 56.400 0.070 0.000 0.887 227 E CB 0.673 30.461 29.700 0.146 0.000 0.997 227 E HN 0.565 nan 8.360 nan 0.000 0.429 228 E N 1.395 121.577 120.200 -0.031 0.000 2.383 228 E HA 0.262 4.612 4.350 0.000 0.000 0.264 228 E C -0.751 175.807 176.600 -0.070 0.000 1.050 228 E CA -0.080 56.226 56.400 -0.157 0.000 0.896 228 E CB 1.364 30.838 29.700 -0.375 0.000 0.982 228 E HN 0.084 nan 8.360 nan 0.000 0.424 229 V N 0.839 120.694 119.914 -0.098 0.000 3.178 229 V HA 0.594 4.714 4.120 0.000 0.000 0.302 229 V C -1.606 174.539 176.094 0.086 0.000 1.262 229 V CA -0.585 61.737 62.300 0.037 0.000 1.030 229 V CB 2.259 34.113 31.823 0.052 0.000 1.074 229 V HN 0.751 nan 8.190 nan 0.000 0.438 230 A N 3.305 126.216 122.820 0.153 0.000 2.304 230 A HA 0.839 5.159 4.320 0.000 0.000 0.323 230 A C -1.125 176.509 177.584 0.084 0.000 1.195 230 A CA -0.443 51.705 52.037 0.185 0.000 0.826 230 A CB 1.359 20.486 19.000 0.211 0.000 1.184 230 A HN 0.967 nan 8.150 nan 0.000 0.496 231 V N 2.735 122.685 119.914 0.060 0.000 2.444 231 V HA 0.398 4.518 4.120 0.000 0.000 0.294 231 V C -0.016 176.052 176.094 -0.043 0.000 1.022 231 V CA -0.667 61.600 62.300 -0.055 0.000 0.850 231 V CB 1.469 33.116 31.823 -0.292 0.000 0.992 231 V HN 0.917 nan 8.190 nan 0.000 0.426 232 K N 5.636 126.040 120.400 0.007 0.000 2.281 232 K HA 0.593 4.913 4.320 0.000 0.000 0.272 232 K C -0.930 175.656 176.600 -0.024 0.000 1.048 232 K CA -0.410 55.882 56.287 0.008 0.000 0.898 232 K CB 0.744 33.295 32.500 0.086 0.000 1.128 232 K HN 0.684 nan 8.250 nan 0.000 0.460 233 I N 5.930 126.411 120.570 -0.149 0.000 2.307 233 I HA 0.223 4.393 4.170 0.000 0.000 0.289 233 I C -0.482 175.650 176.117 0.026 0.000 1.021 233 I CA -0.788 60.443 61.300 -0.116 0.000 1.224 233 I CB 0.388 38.190 38.000 -0.330 0.000 1.376 233 I HN 0.465 nan 8.210 nan 0.000 0.470 234 F N 3.790 123.833 119.950 0.155 0.000 2.382 234 F HA 0.231 4.758 4.527 0.000 0.000 0.331 234 F C 1.137 177.006 175.800 0.114 0.000 1.121 234 F CA -0.025 58.074 58.000 0.166 0.000 1.183 234 F CB 1.150 40.266 39.000 0.194 0.000 1.207 234 F HN 0.340 nan 8.300 nan 0.000 0.555 235 S N 0.843 116.714 115.700 0.286 0.000 2.584 235 S HA 0.123 4.593 4.470 0.000 0.000 0.273 235 S C 1.401 176.084 174.600 0.139 0.000 1.311 235 S CA -0.057 58.246 58.200 0.173 0.000 1.034 235 S CB 1.085 64.367 63.200 0.137 0.000 0.939 235 S HN 0.808 nan 8.310 nan 0.000 0.513 236 S N 3.332 119.063 115.700 0.051 0.000 2.406 236 S HA -0.293 4.177 4.470 0.000 0.000 0.242 236 S C 1.995 176.597 174.600 0.003 0.000 1.079 236 S CA 2.346 60.540 58.200 -0.010 0.000 1.133 236 S CB -0.682 62.468 63.200 -0.085 0.000 1.005 236 S HN 0.839 nan 8.310 nan 0.000 0.443 237 R N 0.313 120.822 120.500 0.014 0.000 2.293 237 R HA -0.017 4.323 4.340 0.000 0.000 0.219 237 R C 0.934 177.260 176.300 0.044 0.000 1.091 237 R CA 1.487 57.599 56.100 0.019 0.000 1.004 237 R CB -0.173 30.140 30.300 0.022 0.000 0.865 237 R HN 0.320 nan 8.270 nan 0.000 0.469 238 E N 0.665 120.931 120.200 0.110 0.000 2.394 238 E HA -0.039 4.311 4.350 0.000 0.000 0.191 238 E C 0.904 177.575 176.600 0.117 0.000 1.044 238 E CA 0.009 56.491 56.400 0.137 0.000 0.939 238 E CB 0.345 30.273 29.700 0.380 0.000 1.089 238 E HN 0.513 nan 8.360 nan 0.000 0.456 239 E N 0.022 120.262 120.200 0.065 0.000 2.118 239 E HA -0.301 4.049 4.350 0.000 0.000 0.195 239 E C 1.912 178.618 176.600 0.176 0.000 0.992 239 E CA 0.899 57.360 56.400 0.101 0.000 0.804 239 E CB -0.092 29.635 29.700 0.045 0.000 0.741 239 E HN 0.113 nan 8.360 nan 0.000 0.458 240 R N 0.574 121.111 120.500 0.062 0.000 2.081 240 R HA -0.102 4.238 4.340 0.000 0.000 0.235 240 R C 2.571 178.895 176.300 0.041 0.000 1.131 240 R CA 1.537 57.671 56.100 0.056 0.000 0.960 240 R CB -0.259 30.025 30.300 -0.026 0.000 0.856 240 R HN 0.196 nan 8.270 nan 0.000 0.436 241 S N -0.460 115.207 115.700 -0.055 0.000 2.383 241 S HA -0.170 4.300 4.470 0.000 0.000 0.227 241 S C 1.498 176.049 174.600 -0.081 0.000 1.026 241 S CA 1.168 59.338 58.200 -0.050 0.000 0.981 241 S CB -0.310 62.815 63.200 -0.127 0.000 0.818 241 S HN 0.595 nan 8.310 nan 0.000 0.472 242 W N 1.262 122.221 121.300 -0.568 0.000 2.354 242 W HA -0.114 4.546 4.660 0.000 0.000 0.315 242 W C 1.786 178.135 176.519 -0.284 0.000 1.206 242 W CA 1.483 58.263 57.345 -0.943 0.000 1.290 242 W CB -0.958 27.856 29.460 -1.076 0.000 1.152 242 W HN 0.348 nan 8.180 nan 0.000 0.489 243 F N 1.871 121.620 119.950 -0.335 0.000 2.161 243 F HA -0.176 4.351 4.527 0.000 0.000 0.300 243 F C 2.422 177.979 175.800 -0.405 0.000 1.089 243 F CA 2.385 60.061 58.000 -0.541 0.000 1.282 243 F CB -0.594 38.325 39.000 -0.135 0.000 1.010 243 F HN -0.199 nan 8.300 nan 0.000 0.485 244 R N 0.114 120.449 120.500 -0.275 0.000 2.073 244 R HA -0.184 4.156 4.340 0.000 0.000 0.234 244 R C 2.280 178.374 176.300 -0.343 0.000 1.134 244 R CA 1.793 57.715 56.100 -0.296 0.000 0.952 244 R CB -0.720 29.527 30.300 -0.089 0.000 0.850 244 R HN 0.407 nan 8.270 nan 0.000 0.433 245 E N 0.342 120.401 120.200 -0.236 0.000 2.077 245 E HA -0.171 4.179 4.350 0.000 0.000 0.193 245 E C 1.944 178.459 176.600 -0.141 0.000 0.989 245 E CA 1.153 57.486 56.400 -0.112 0.000 0.800 245 E CB -0.011 29.752 29.700 0.105 0.000 0.746 245 E HN 0.349 nan 8.360 nan 0.000 0.452 246 A N 0.903 123.499 122.820 -0.374 0.000 1.883 246 A HA -0.271 4.049 4.320 0.000 0.000 0.217 246 A C 2.034 179.311 177.584 -0.511 0.000 1.186 246 A CA 1.938 53.727 52.037 -0.414 0.000 0.624 246 A CB -0.638 17.874 19.000 -0.812 0.000 0.822 246 A HN 0.312 nan 8.150 nan 0.000 0.444 247 E N 0.167 119.932 120.200 -0.725 0.000 2.023 247 E HA -0.180 4.170 4.350 0.000 0.000 0.196 247 E C 1.838 178.188 176.600 -0.418 0.000 1.003 247 E CA 1.713 57.704 56.400 -0.682 0.000 0.809 247 E CB -0.278 28.870 29.700 -0.921 0.000 0.755 247 E HN 0.476 nan 8.360 nan 0.000 0.449 248 I N 0.184 120.538 120.570 -0.360 0.000 2.163 248 I HA -0.294 3.876 4.170 0.000 0.000 0.243 248 I C 2.221 178.166 176.117 -0.286 0.000 1.085 248 I CA 1.588 62.709 61.300 -0.298 0.000 1.347 248 I CB -1.405 36.403 38.000 -0.320 0.000 1.044 248 I HN 0.271 nan 8.210 nan 0.000 0.408 249 Y N 0.985 121.091 120.300 -0.323 0.000 2.465 249 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 249 Y C 1.447 177.005 175.900 -0.569 0.000 1.150 249 Y CA 0.574 58.426 58.100 -0.413 0.000 1.293 249 Y CB 0.049 38.203 38.460 -0.510 0.000 0.977 249 Y HN 0.354 nan 8.280 nan 0.000 0.556 250 Q N 0.744 120.322 119.800 -0.370 0.000 2.715 250 Q HA 0.151 4.491 4.340 0.000 0.000 0.399 250 Q C -0.512 175.365 176.000 -0.205 0.000 1.017 250 Q CA -0.258 55.341 55.803 -0.340 0.000 1.077 250 Q CB 0.470 28.978 28.738 -0.385 0.000 1.350 250 Q HN 0.149 nan 8.270 nan 0.000 0.421 251 T N -3.163 111.299 114.554 -0.153 0.000 2.881 251 T HA 0.507 4.857 4.350 0.000 0.000 0.290 251 T C 0.393 175.056 174.700 -0.061 0.000 1.000 251 T CA -0.687 61.350 62.100 -0.105 0.000 0.978 251 T CB 1.535 70.340 68.868 -0.106 0.000 0.997 251 T HN -0.018 nan 8.240 nan 0.000 0.443 252 V N 4.213 124.101 119.914 -0.043 0.000 3.803 252 V HA -0.013 4.107 4.120 0.000 0.000 0.300 252 V C 1.957 178.064 176.094 0.022 0.000 1.111 252 V CA -0.252 62.040 62.300 -0.013 0.000 1.189 252 V CB -0.562 31.252 31.823 -0.015 0.000 1.118 252 V HN 1.139 nan 8.190 nan 0.000 0.486 253 M N -2.022 117.608 119.600 0.051 0.000 2.813 253 M HA -0.251 4.229 4.480 0.000 0.000 0.158 253 M C 0.725 177.161 176.300 0.226 0.000 0.678 253 M CA 1.102 56.473 55.300 0.118 0.000 0.585 253 M CB -2.313 30.340 32.600 0.087 0.000 2.137 253 M HN 0.667 nan 8.290 nan 0.000 0.323 254 L N 0.555 121.874 121.223 0.160 0.000 2.102 254 L HA 0.189 4.529 4.340 0.000 0.000 0.202 254 L C 1.543 178.532 176.870 0.200 0.000 1.076 254 L CA 1.558 56.525 54.840 0.211 0.000 0.761 254 L CB -0.341 41.783 42.059 0.108 0.000 0.921 254 L HN 0.344 nan 8.230 nan 0.000 0.444 255 R N 0.093 120.682 120.500 0.148 0.000 2.501 255 R HA -0.051 4.289 4.340 0.000 0.000 0.319 255 R C -0.762 175.579 176.300 0.068 0.000 0.913 255 R CA 0.675 56.851 56.100 0.127 0.000 1.104 255 R CB -0.431 29.918 30.300 0.081 0.000 0.901 255 R HN 0.531 nan 8.270 nan 0.000 0.407 256 H N 0.864 119.892 119.070 -0.069 0.000 2.980 256 H HA 0.090 4.646 4.556 0.000 0.000 0.367 256 H C 0.127 175.407 175.328 -0.079 0.000 1.206 256 H CA -0.725 55.205 56.048 -0.196 0.000 1.126 256 H CB 1.699 31.167 29.762 -0.490 0.000 1.838 256 H HN 0.608 nan 8.280 nan 0.000 0.552 257 E N 1.425 121.628 120.200 0.004 0.000 2.333 257 E HA -0.128 4.222 4.350 0.000 0.000 0.198 257 E C -0.173 176.558 176.600 0.219 0.000 1.007 257 E CA 0.720 57.180 56.400 0.101 0.000 0.845 257 E CB 0.188 29.871 29.700 -0.028 0.000 0.766 257 E HN 0.485 nan 8.360 nan 0.000 0.507 258 N N 0.069 119.017 118.700 0.412 0.000 2.338 258 N HA 0.220 4.960 4.740 0.000 0.000 0.251 258 N C -0.574 174.948 175.510 0.020 0.000 1.199 258 N CA 0.082 53.198 53.050 0.109 0.000 0.879 258 N CB 1.095 39.593 38.487 0.018 0.000 1.159 258 N HN 0.080 nan 8.380 nan 0.000 0.514 259 I N 1.107 121.733 120.570 0.095 0.000 2.534 259 I HA 0.177 4.347 4.170 0.000 0.000 0.288 259 I C -0.384 175.854 176.117 0.201 0.000 1.077 259 I CA -1.089 60.285 61.300 0.123 0.000 1.051 259 I CB 2.665 40.742 38.000 0.128 0.000 1.234 259 I HN -0.167 nan 8.210 nan 0.000 0.425 260 L N 5.826 127.187 121.223 0.230 0.000 2.667 260 L HA 0.119 4.459 4.340 0.000 0.000 0.278 260 L C 0.811 177.829 176.870 0.247 0.000 1.217 260 L CA 0.617 55.608 54.840 0.253 0.000 0.935 260 L CB 0.173 42.397 42.059 0.275 0.000 1.193 260 L HN 0.715 nan 8.230 nan 0.000 0.493 261 G N 5.418 114.322 108.800 0.173 0.000 2.356 261 G HA2 0.107 4.067 3.960 0.000 0.000 0.273 261 G HA3 0.107 4.067 3.960 0.000 0.000 0.273 261 G C -0.502 174.363 174.900 -0.058 0.000 1.213 261 G CA -0.502 44.649 45.100 0.085 0.000 0.955 261 G HN 0.678 nan 8.290 nan 0.000 0.454 262 F N 3.795 123.533 119.950 -0.355 0.000 2.467 262 F HA 0.378 4.905 4.527 0.000 0.000 0.362 262 F C 0.988 176.651 175.800 -0.228 0.000 1.090 262 F CA -0.512 57.188 58.000 -0.501 0.000 1.202 262 F CB 0.643 39.194 39.000 -0.748 0.000 1.113 262 F HN 0.343 nan 8.300 nan 0.000 0.541 263 I N 4.227 124.348 120.570 -0.748 0.000 3.194 263 I HA 0.353 4.523 4.170 0.000 0.000 0.271 263 I C 0.635 176.315 176.117 -0.729 0.000 1.150 263 I CA 0.338 61.330 61.300 -0.514 0.000 1.440 263 I CB 0.117 37.912 38.000 -0.342 0.000 1.276 263 I HN 0.679 nan 8.210 nan 0.000 0.457 264 A N 0.374 122.544 122.820 -1.083 0.000 2.586 264 A HA 0.846 5.166 4.320 0.000 0.000 0.290 264 A C -1.798 175.556 177.584 -0.382 0.000 1.086 264 A CA -0.143 51.516 52.037 -0.630 0.000 0.665 264 A CB 1.127 19.991 19.000 -0.225 0.000 1.279 264 A HN 0.113 nan 8.150 nan 0.000 0.423 265 A N 0.534 123.409 122.820 0.091 0.000 2.427 265 A HA 0.758 5.078 4.320 0.000 0.000 0.298 265 A C -1.611 176.188 177.584 0.359 0.000 1.036 265 A CA -0.143 52.089 52.037 0.324 0.000 0.701 265 A CB 1.563 20.779 19.000 0.359 0.000 1.250 265 A HN 1.037 nan 8.150 nan 0.000 0.412 266 D N 0.843 121.506 120.400 0.437 0.000 2.756 266 D HA 0.573 5.213 4.640 0.000 0.000 0.226 266 D C -1.027 175.362 176.300 0.150 0.000 1.186 266 D CA -0.245 53.904 54.000 0.249 0.000 0.845 266 D CB 1.471 42.303 40.800 0.054 0.000 1.610 266 D HN 0.570 nan 8.370 nan 0.000 0.465 267 N N 1.739 120.459 118.700 0.033 0.000 2.404 267 N HA 0.493 5.233 4.740 0.000 0.000 0.297 267 N C 0.013 175.422 175.510 -0.167 0.000 1.163 267 N CA -0.712 52.235 53.050 -0.172 0.000 0.864 267 N CB 2.534 40.939 38.487 -0.136 0.000 1.247 267 N HN 0.430 nan 8.380 nan 0.000 0.510 268 K N -0.762 119.518 120.400 -0.199 0.000 2.890 268 K HA 0.149 4.469 4.320 0.000 0.000 0.202 268 K C -0.189 176.344 176.600 -0.112 0.000 1.592 268 K CA -0.131 56.050 56.287 -0.177 0.000 1.197 268 K CB 0.256 32.585 32.500 -0.285 0.000 1.913 268 K HN 0.557 nan 8.250 nan 0.000 0.550 269 D N 0.086 120.438 120.400 -0.081 0.000 2.358 269 D HA 0.183 4.823 4.640 0.000 0.000 0.287 269 D C -0.544 175.751 176.300 -0.008 0.000 1.181 269 D CA -0.006 53.979 54.000 -0.026 0.000 1.103 269 D CB 0.556 41.378 40.800 0.037 0.000 1.168 269 D HN 0.020 nan 8.370 nan 0.000 0.552 270 N N -1.941 116.783 118.700 0.039 0.000 2.577 270 N HA 0.483 5.223 4.740 0.000 0.000 0.285 270 N C 0.439 175.988 175.510 0.065 0.000 1.309 270 N CA -0.073 52.999 53.050 0.038 0.000 0.798 270 N CB 1.330 39.842 38.487 0.042 0.000 1.463 270 N HN 0.440 nan 8.380 nan 0.000 0.518 271 G N 0.002 108.823 108.800 0.035 0.000 2.664 271 G HA2 -0.416 3.544 3.960 0.000 0.000 0.595 271 G HA3 -0.416 3.544 3.960 0.000 0.000 0.595 271 G C 1.091 175.988 174.900 -0.005 0.000 1.190 271 G CA 1.791 46.903 45.100 0.019 0.000 0.891 271 G HN 0.533 nan 8.290 nan 0.000 0.663 272 T N 0.113 114.642 114.554 -0.042 0.000 2.778 272 T HA -0.157 4.193 4.350 0.000 0.000 0.269 272 T C 1.573 176.080 174.700 -0.322 0.000 1.050 272 T CA 2.227 64.192 62.100 -0.225 0.000 1.137 272 T CB -0.244 68.405 68.868 -0.364 0.000 0.860 272 T HN 0.463 nan 8.240 nan 0.000 0.468 273 W N 1.696 122.987 121.300 -0.014 0.000 3.305 273 W HA 0.316 4.976 4.660 0.000 0.000 0.392 273 W C 0.455 176.955 176.519 -0.033 0.000 1.121 273 W CA -0.689 56.648 57.345 -0.013 0.000 1.909 273 W CB -0.689 28.764 29.460 -0.012 0.000 1.065 273 W HN -0.124 nan 8.180 nan 0.000 0.714 274 T N 2.329 116.935 114.554 0.087 0.000 2.902 274 T HA 0.029 4.379 4.350 0.000 0.000 0.301 274 T C 0.217 174.911 174.700 -0.011 0.000 1.012 274 T CA 0.332 62.433 62.100 0.002 0.000 1.151 274 T CB 0.404 69.231 68.868 -0.067 0.000 0.946 274 T HN 0.076 nan 8.240 nan 0.000 0.542 275 Q N 3.004 122.777 119.800 -0.046 0.000 2.347 275 Q HA 0.472 4.812 4.340 0.000 0.000 0.262 275 Q C -0.763 175.160 176.000 -0.127 0.000 0.980 275 Q CA -0.485 55.314 55.803 -0.007 0.000 0.867 275 Q CB 1.452 30.197 28.738 0.012 0.000 1.242 275 Q HN 0.542 nan 8.270 nan 0.000 0.453 276 L N 2.503 123.673 121.223 -0.089 0.000 2.296 276 L HA 0.557 4.898 4.340 0.000 0.000 0.286 276 L C -0.960 176.079 176.870 0.282 0.000 1.023 276 L CA -0.714 53.867 54.840 -0.433 0.000 0.812 276 L CB 0.698 42.065 42.059 -1.153 0.000 1.223 276 L HN 0.487 nan 8.230 nan 0.000 0.421 277 W N 3.851 125.187 121.300 0.062 0.000 2.761 277 W HA 0.673 5.333 4.660 0.000 0.000 0.340 277 W C -1.023 175.804 176.519 0.513 0.000 1.072 277 W CA -0.813 56.715 57.345 0.305 0.000 1.215 277 W CB 1.676 31.226 29.460 0.150 0.000 1.420 277 W HN 0.085 nan 8.180 nan 0.000 0.519 278 L N 2.247 123.851 121.223 0.636 0.000 2.410 278 L HA 0.707 5.047 4.340 0.000 0.000 0.270 278 L C -0.890 176.090 176.870 0.184 0.000 0.983 278 L CA -0.965 54.124 54.840 0.414 0.000 0.822 278 L CB 1.987 44.359 42.059 0.521 0.000 1.285 278 L HN 0.114 nan 8.230 nan 0.000 0.409 279 V N 2.417 122.313 119.914 -0.030 0.000 2.588 279 V HA 0.878 4.998 4.120 0.000 0.000 0.304 279 V C -0.249 175.695 176.094 -0.250 0.000 1.042 279 V CA -0.416 61.831 62.300 -0.089 0.000 0.877 279 V CB 1.835 33.616 31.823 -0.070 0.000 0.996 279 V HN 0.882 nan 8.190 nan 0.000 0.425 280 S N 2.121 117.747 115.700 -0.124 0.000 2.732 280 S HA 0.612 5.082 4.470 0.000 0.000 0.293 280 S C -1.025 173.546 174.600 -0.049 0.000 1.159 280 S CA -1.042 57.080 58.200 -0.129 0.000 0.847 280 S CB 1.879 65.052 63.200 -0.044 0.000 1.169 280 S HN 0.566 nan 8.310 nan 0.000 0.501 281 D N 0.395 120.772 120.400 -0.037 0.000 2.361 281 D HA 0.176 4.816 4.640 0.000 0.000 0.239 281 D C -0.979 175.273 176.300 -0.080 0.000 1.200 281 D CA 0.422 54.377 54.000 -0.075 0.000 0.915 281 D CB 0.175 40.895 40.800 -0.133 0.000 1.170 281 D HN 0.578 nan 8.370 nan 0.000 0.444 282 Y N 0.783 120.911 120.300 -0.287 0.000 2.335 282 Y HA 0.174 4.724 4.550 0.000 0.000 0.338 282 Y C -0.495 175.180 175.900 -0.374 0.000 0.977 282 Y CA -0.567 57.403 58.100 -0.217 0.000 1.114 282 Y CB 0.826 39.230 38.460 -0.093 0.000 1.182 282 Y HN 0.269 nan 8.280 nan 0.000 0.463 283 H N 5.784 124.548 119.070 -0.509 0.000 2.718 283 H HA 0.130 4.686 4.556 0.000 0.000 0.295 283 H C 0.625 175.600 175.328 -0.588 0.000 1.051 283 H CA -0.282 55.536 56.048 -0.383 0.000 1.260 283 H CB 1.604 31.258 29.762 -0.180 0.000 1.403 283 H HN 0.873 nan 8.280 nan 0.000 0.488 284 E N 1.551 121.502 120.200 -0.415 0.000 2.169 284 E HA -0.229 4.121 4.350 0.000 0.000 0.202 284 E C 1.382 177.890 176.600 -0.153 0.000 1.016 284 E CA 1.384 57.623 56.400 -0.268 0.000 0.817 284 E CB 0.119 29.759 29.700 -0.101 0.000 0.736 284 E HN 0.559 nan 8.360 nan 0.000 0.462 285 H N -0.749 118.317 119.070 -0.007 0.000 2.456 285 H HA 0.035 4.591 4.556 0.000 0.000 0.296 285 H C 1.413 176.773 175.328 0.054 0.000 1.079 285 H CA 1.108 57.201 56.048 0.076 0.000 1.322 285 H CB -0.323 29.468 29.762 0.047 0.000 1.388 285 H HN 0.315 nan 8.280 nan 0.000 0.538 286 G N 0.078 108.920 108.800 0.070 0.000 2.584 286 G HA2 -0.289 3.671 3.960 0.000 0.000 0.229 286 G HA3 -0.289 3.671 3.960 0.000 0.000 0.229 286 G C 0.137 175.068 174.900 0.051 0.000 1.320 286 G CA 0.263 45.384 45.100 0.035 0.000 0.891 286 G HN 0.642 nan 8.290 nan 0.000 0.573 287 S N -0.461 115.283 115.700 0.074 0.000 2.584 287 S HA 0.403 4.873 4.470 0.000 0.000 0.270 287 S C 1.551 176.219 174.600 0.115 0.000 1.346 287 S CA 0.407 58.660 58.200 0.088 0.000 1.018 287 S CB 1.488 64.767 63.200 0.131 0.000 0.899 287 S HN 1.916 nan 8.310 nan 0.000 0.542 288 L N 1.626 122.909 121.223 0.100 0.000 2.083 288 L HA 0.047 4.387 4.340 0.000 0.000 0.209 288 L C 1.896 178.864 176.870 0.164 0.000 1.083 288 L CA 1.651 56.565 54.840 0.124 0.000 0.752 288 L CB -1.449 40.676 42.059 0.111 0.000 0.899 288 L HN 0.851 nan 8.230 nan 0.000 0.433 289 F N 0.782 120.735 119.950 0.006 0.000 2.025 289 F HA -0.289 4.238 4.527 0.000 0.000 0.297 289 F C 2.281 177.968 175.800 -0.189 0.000 1.132 289 F CA 2.278 60.216 58.000 -0.104 0.000 1.191 289 F CB -0.671 38.297 39.000 -0.053 0.000 0.963 289 F HN 0.208 nan 8.300 nan 0.000 0.481 290 D N -0.738 119.637 120.400 -0.042 0.000 2.106 290 D HA -0.279 4.361 4.640 0.000 0.000 0.191 290 D C 2.091 178.302 176.300 -0.148 0.000 0.997 290 D CA 1.950 55.856 54.000 -0.156 0.000 0.834 290 D CB -1.114 39.705 40.800 0.032 0.000 0.956 290 D HN 0.438 nan 8.370 nan 0.000 0.448 291 Y N 1.079 121.322 120.300 -0.095 0.000 2.040 291 Y HA -0.270 4.280 4.550 0.000 0.000 0.275 291 Y C 2.187 178.050 175.900 -0.061 0.000 1.171 291 Y CA 1.386 59.489 58.100 0.003 0.000 1.123 291 Y CB -0.507 37.958 38.460 0.008 0.000 0.963 291 Y HN -0.080 nan 8.280 nan 0.000 0.493 292 L N 0.908 122.087 121.223 -0.074 0.000 2.127 292 L HA -0.244 4.096 4.340 0.000 0.000 0.211 292 L C 2.074 178.753 176.870 -0.319 0.000 1.089 292 L CA 1.612 56.355 54.840 -0.161 0.000 0.757 292 L CB -1.188 40.856 42.059 -0.024 0.000 0.899 292 L HN 0.396 nan 8.230 nan 0.000 0.434 293 N N -0.855 117.504 118.700 -0.570 0.000 2.300 293 N HA -0.126 4.614 4.740 0.000 0.000 0.179 293 N C 1.804 177.072 175.510 -0.403 0.000 1.016 293 N CA 0.556 53.293 53.050 -0.522 0.000 0.876 293 N CB 0.130 38.187 38.487 -0.716 0.000 0.979 293 N HN 0.324 nan 8.380 nan 0.000 0.432 294 R N -0.514 119.681 120.500 -0.509 0.000 2.300 294 R HA 0.062 4.402 4.340 0.000 0.000 0.199 294 R C -0.450 175.224 176.300 -1.043 0.000 0.920 294 R CA 0.363 56.008 56.100 -0.759 0.000 1.046 294 R CB 0.366 30.118 30.300 -0.914 0.000 0.984 294 R HN 0.067 nan 8.270 nan 0.000 0.493 295 Y N -1.945 118.121 120.300 -0.391 0.000 2.670 295 Y HA 0.230 4.780 4.550 0.000 0.000 0.334 295 Y C 0.229 175.891 175.900 -0.397 0.000 1.185 295 Y CA -1.091 56.754 58.100 -0.425 0.000 1.053 295 Y CB 1.554 39.627 38.460 -0.647 0.000 1.298 295 Y HN -0.119 nan 8.280 nan 0.000 0.459 296 T N -1.780 112.661 114.554 -0.188 0.000 2.922 296 T HA 0.888 5.238 4.350 0.000 0.000 0.281 296 T C -1.154 173.424 174.700 -0.203 0.000 1.005 296 T CA -0.736 61.188 62.100 -0.293 0.000 0.982 296 T CB 1.586 70.161 68.868 -0.490 0.000 1.158 296 T HN 0.438 nan 8.240 nan 0.000 0.566 297 V N 1.257 121.069 119.914 -0.171 0.000 2.888 297 V HA 0.567 4.688 4.120 0.000 0.000 0.309 297 V C 0.691 176.723 176.094 -0.105 0.000 1.114 297 V CA -0.663 61.566 62.300 -0.118 0.000 0.940 297 V CB 2.283 34.059 31.823 -0.079 0.000 1.021 297 V HN 1.388 nan 8.190 nan 0.000 0.426 298 T N 1.313 115.813 114.554 -0.089 0.000 2.726 298 T HA 0.279 4.629 4.350 0.000 0.000 0.294 298 T C 1.221 175.867 174.700 -0.090 0.000 1.013 298 T CA 0.054 62.107 62.100 -0.079 0.000 0.996 298 T CB 1.090 69.918 68.868 -0.067 0.000 1.016 298 T HN 0.256 nan 8.240 nan 0.000 0.529 299 V N 0.972 120.834 119.914 -0.086 0.000 2.343 299 V HA -0.105 4.015 4.120 0.000 0.000 0.247 299 V C 2.866 178.896 176.094 -0.107 0.000 1.051 299 V CA 2.332 64.569 62.300 -0.105 0.000 1.036 299 V CB -1.084 30.686 31.823 -0.089 0.000 0.654 299 V HN 1.065 nan 8.190 nan 0.000 0.451 300 E N 0.478 120.627 120.200 -0.085 0.000 2.110 300 E HA -0.178 4.172 4.350 0.000 0.000 0.193 300 E C 2.243 178.791 176.600 -0.087 0.000 0.988 300 E CA 1.432 57.784 56.400 -0.080 0.000 0.804 300 E CB -0.425 29.238 29.700 -0.062 0.000 0.745 300 E HN 0.560 nan 8.360 nan 0.000 0.458 301 G N 1.582 110.332 108.800 -0.083 0.000 2.418 301 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 301 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 301 G C 1.583 176.427 174.900 -0.093 0.000 1.158 301 G CA 0.953 46.008 45.100 -0.075 0.000 0.771 301 G HN 0.358 nan 8.290 nan 0.000 0.545 302 M N 0.090 119.617 119.600 -0.122 0.000 2.175 302 M HA 0.047 4.527 4.480 0.000 0.000 0.264 302 M C 2.384 178.556 176.300 -0.212 0.000 1.063 302 M CA 1.410 56.609 55.300 -0.169 0.000 1.119 302 M CB -0.220 32.254 32.600 -0.211 0.000 1.377 302 M HN 0.239 nan 8.290 nan 0.000 0.415 303 I N 0.154 120.612 120.570 -0.187 0.000 2.315 303 I HA -0.268 3.902 4.170 0.000 0.000 0.248 303 I C 2.324 178.345 176.117 -0.159 0.000 1.117 303 I CA 1.091 62.277 61.300 -0.190 0.000 1.404 303 I CB -0.528 37.385 38.000 -0.145 0.000 1.071 303 I HN 0.309 nan 8.210 nan 0.000 0.419 304 K N 0.897 121.222 120.400 -0.125 0.000 2.026 304 K HA -0.114 4.206 4.320 0.000 0.000 0.208 304 K C 2.162 178.696 176.600 -0.111 0.000 1.048 304 K CA 1.291 57.517 56.287 -0.102 0.000 0.929 304 K CB -0.196 32.252 32.500 -0.088 0.000 0.713 304 K HN 0.306 nan 8.250 nan 0.000 0.439 305 L N 0.361 121.507 121.223 -0.128 0.000 2.027 305 L HA -0.168 4.172 4.340 0.000 0.000 0.206 305 L C 2.636 179.431 176.870 -0.126 0.000 1.074 305 L CA 1.223 55.992 54.840 -0.118 0.000 0.745 305 L CB -0.616 41.384 42.059 -0.098 0.000 0.898 305 L HN 0.176 nan 8.230 nan 0.000 0.433 306 A N -0.182 122.482 122.820 -0.259 0.000 1.898 306 A HA -0.168 4.152 4.320 0.000 0.000 0.216 306 A C 2.311 179.782 177.584 -0.187 0.000 1.181 306 A CA 1.257 53.010 52.037 -0.473 0.000 0.620 306 A CB -0.664 17.701 19.000 -1.059 0.000 0.819 306 A HN 0.363 nan 8.150 nan 0.000 0.442 307 L N 0.447 121.582 121.223 -0.147 0.000 2.017 307 L HA -0.187 4.153 4.340 0.000 0.000 0.208 307 L C 3.002 179.875 176.870 0.005 0.000 1.073 307 L CA 2.203 57.015 54.840 -0.046 0.000 0.745 307 L CB -0.404 41.622 42.059 -0.056 0.000 0.894 307 L HN 0.628 nan 8.230 nan 0.000 0.432 308 S N -1.904 113.788 115.700 -0.013 0.000 2.368 308 S HA -0.194 4.276 4.470 0.000 0.000 0.225 308 S C 1.811 176.421 174.600 0.017 0.000 1.030 308 S CA 1.648 59.851 58.200 0.006 0.000 0.999 308 S CB -0.880 62.309 63.200 -0.017 0.000 0.844 308 S HN 0.434 nan 8.310 nan 0.000 0.459 309 T N 2.629 117.206 114.554 0.038 0.000 2.759 309 T HA 0.048 4.398 4.350 0.000 0.000 0.269 309 T C 2.173 176.909 174.700 0.060 0.000 1.042 309 T CA 1.466 63.606 62.100 0.065 0.000 1.140 309 T CB -0.804 68.163 68.868 0.165 0.000 0.864 309 T HN 0.655 nan 8.240 nan 0.000 0.455 310 A N 1.281 124.172 122.820 0.118 0.000 1.930 310 A HA -0.050 4.270 4.320 0.000 0.000 0.217 310 A C 2.592 180.184 177.584 0.012 0.000 1.175 310 A CA 1.762 53.846 52.037 0.078 0.000 0.627 310 A CB -0.727 18.368 19.000 0.158 0.000 0.815 310 A HN 0.455 nan 8.150 nan 0.000 0.443 311 S N -0.016 115.700 115.700 0.026 0.000 2.356 311 S HA -0.091 4.379 4.470 0.000 0.000 0.223 311 S C 2.119 176.667 174.600 -0.087 0.000 1.032 311 S CA 1.196 59.413 58.200 0.029 0.000 1.005 311 S CB -0.890 62.368 63.200 0.097 0.000 0.867 311 S HN 0.759 nan 8.310 nan 0.000 0.449 312 G N 1.648 110.357 108.800 -0.150 0.000 2.440 312 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 312 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 312 G C 1.409 176.210 174.900 -0.164 0.000 1.154 312 G CA 0.995 45.935 45.100 -0.266 0.000 0.767 312 G HN 0.396 nan 8.290 nan 0.000 0.552 313 L N 1.132 122.270 121.223 -0.142 0.000 2.056 313 L HA 0.239 4.579 4.340 0.000 0.000 0.207 313 L C 3.141 179.842 176.870 -0.281 0.000 1.078 313 L CA 1.958 56.650 54.840 -0.248 0.000 0.749 313 L CB -0.650 41.224 42.059 -0.309 0.000 0.901 313 L HN 0.238 nan 8.230 nan 0.000 0.433 314 A N -1.339 121.398 122.820 -0.140 0.000 1.883 314 A HA -0.319 4.001 4.320 0.000 0.000 0.217 314 A C 2.428 180.029 177.584 0.029 0.000 1.186 314 A CA 1.988 54.003 52.037 -0.036 0.000 0.624 314 A CB -1.122 17.893 19.000 0.025 0.000 0.822 314 A HN 0.703 nan 8.150 nan 0.000 0.444 315 H N -0.799 118.234 119.070 -0.062 0.000 2.357 315 H HA -0.060 4.496 4.556 0.000 0.000 0.301 315 H C 2.024 177.362 175.328 0.016 0.000 1.082 315 H CA 1.779 57.818 56.048 -0.014 0.000 1.342 315 H CB -0.186 29.503 29.762 -0.123 0.000 1.389 315 H HN 0.339 nan 8.280 nan 0.000 0.511 316 L N 0.550 121.811 121.223 0.063 0.000 2.083 316 L HA -0.174 4.166 4.340 0.000 0.000 0.209 316 L C 2.444 179.416 176.870 0.171 0.000 1.083 316 L CA 1.671 56.570 54.840 0.097 0.000 0.752 316 L CB -0.570 41.546 42.059 0.094 0.000 0.899 316 L HN 0.370 nan 8.230 nan 0.000 0.433 317 H N -2.150 116.938 119.070 0.030 0.000 2.436 317 H HA 0.004 4.560 4.556 0.000 0.000 0.294 317 H C 1.085 176.446 175.328 0.055 0.000 1.048 317 H CA -0.207 55.886 56.048 0.076 0.000 1.353 317 H CB 0.132 29.932 29.762 0.064 0.000 1.414 317 H HN 0.261 nan 8.280 nan 0.000 0.536 318 M N 1.972 121.631 119.600 0.098 0.000 2.252 318 M HA -0.059 4.421 4.480 0.000 0.000 0.329 318 M C -0.033 176.253 176.300 -0.025 0.000 1.101 318 M CA 0.698 56.006 55.300 0.014 0.000 1.117 318 M CB 0.531 33.093 32.600 -0.064 0.000 1.563 318 M HN 0.157 nan 8.290 nan 0.000 0.445 319 E N 4.241 124.440 120.200 -0.001 0.000 2.191 319 E HA 0.393 4.743 4.350 0.000 0.000 0.263 319 E C -1.791 174.797 176.600 -0.020 0.000 0.881 319 E CA -0.748 55.642 56.400 -0.015 0.000 0.757 319 E CB 1.122 30.830 29.700 0.012 0.000 1.147 319 E HN 0.586 nan 8.360 nan 0.000 0.414 320 I N 5.519 126.068 120.570 -0.034 0.000 2.304 320 I HA 0.072 4.242 4.170 0.000 0.000 0.291 320 I C 1.009 177.112 176.117 -0.024 0.000 1.018 320 I CA -0.183 61.105 61.300 -0.020 0.000 1.260 320 I CB 1.628 39.620 38.000 -0.013 0.000 1.390 320 I HN 0.567 nan 8.210 nan 0.000 0.475 321 V N 5.517 125.420 119.914 -0.018 0.000 2.490 321 V HA -0.113 4.007 4.120 0.000 0.000 0.250 321 V C 1.708 177.786 176.094 -0.026 0.000 1.061 321 V CA 1.176 63.461 62.300 -0.024 0.000 1.064 321 V CB -1.441 30.372 31.823 -0.017 0.000 0.670 321 V HN 0.935 nan 8.190 nan 0.000 0.461 322 G N -0.044 108.745 108.800 -0.019 0.000 2.707 322 G HA2 0.023 3.983 3.960 0.000 0.000 0.231 322 G HA3 0.023 3.983 3.960 0.000 0.000 0.231 322 G C 1.048 175.933 174.900 -0.025 0.000 1.246 322 G CA 0.617 45.706 45.100 -0.018 0.000 0.852 322 G HN 0.287 nan 8.290 nan 0.000 0.584 323 T N 1.044 115.583 114.554 -0.024 0.000 2.821 323 T HA -0.123 4.227 4.350 0.000 0.000 0.267 323 T C 2.144 176.827 174.700 -0.028 0.000 1.046 323 T CA 1.881 63.964 62.100 -0.029 0.000 1.139 323 T CB -0.101 68.752 68.868 -0.024 0.000 0.871 323 T HN 0.659 nan 8.240 nan 0.000 0.454 324 Q N 1.082 120.869 119.800 -0.021 0.000 2.282 324 Q HA 0.386 4.726 4.340 0.000 0.000 0.205 324 Q C 0.620 176.611 176.000 -0.015 0.000 0.915 324 Q CA -0.295 55.497 55.803 -0.018 0.000 0.949 324 Q CB -0.516 28.214 28.738 -0.013 0.000 1.035 324 Q HN 0.347 nan 8.270 nan 0.000 0.484 325 G N 0.516 109.304 108.800 -0.020 0.000 2.491 325 G HA2 0.509 4.469 3.960 0.000 0.000 0.327 325 G HA3 0.509 4.469 3.960 0.000 0.000 0.327 325 G C -1.014 173.868 174.900 -0.029 0.000 1.189 325 G CA -1.148 43.941 45.100 -0.018 0.000 0.956 325 G HN 0.297 nan 8.290 nan 0.000 0.491 326 K N 0.691 121.074 120.400 -0.028 0.000 2.144 326 K HA 0.532 4.852 4.320 0.000 0.000 0.270 326 K C -2.590 173.973 176.600 -0.062 0.000 1.005 326 K CA -1.413 54.849 56.287 -0.042 0.000 0.932 326 K CB 1.943 34.424 32.500 -0.031 0.000 1.021 326 K HN 0.233 nan 8.250 nan 0.000 0.462 327 P HA 0.101 nan 4.420 nan 0.000 0.282 327 P C -0.820 176.437 177.300 -0.073 0.000 1.259 327 P CA -0.601 62.438 63.100 -0.101 0.000 0.826 327 P CB 1.215 32.833 31.700 -0.137 0.000 1.064 328 A N 2.463 125.239 122.820 -0.074 0.000 2.511 328 A HA 0.381 4.701 4.320 0.000 0.000 0.242 328 A C 0.257 177.895 177.584 0.091 0.000 1.069 328 A CA 0.072 52.133 52.037 0.039 0.000 0.763 328 A CB -0.765 18.297 19.000 0.103 0.000 1.001 328 A HN 0.469 nan 8.150 nan 0.000 0.498 329 I N 1.371 122.086 120.570 0.242 0.000 2.499 329 I HA 0.522 4.692 4.170 0.000 0.000 0.288 329 I C 0.283 176.593 176.117 0.321 0.000 1.048 329 I CA -0.360 61.092 61.300 0.254 0.000 1.062 329 I CB 2.111 40.166 38.000 0.092 0.000 1.238 329 I HN 0.686 nan 8.210 nan 0.000 0.426 330 A N 3.872 126.843 122.820 0.251 0.000 2.304 330 A HA 0.384 4.704 4.320 0.000 0.000 0.323 330 A C 0.407 178.054 177.584 0.105 0.000 1.195 330 A CA -0.354 51.739 52.037 0.093 0.000 0.826 330 A CB 0.401 19.296 19.000 -0.176 0.000 1.184 330 A HN 0.947 nan 8.150 nan 0.000 0.496 331 H N 1.805 120.934 119.070 0.097 0.000 2.299 331 H HA -0.038 4.518 4.556 0.000 0.000 0.302 331 H C 0.986 176.330 175.328 0.026 0.000 1.078 331 H CA 2.162 58.239 56.048 0.048 0.000 1.323 331 H CB 0.008 29.800 29.762 0.051 0.000 1.381 331 H HN 0.799 nan 8.280 nan 0.000 0.498 332 R N -0.949 119.720 120.500 0.282 0.000 3.922 332 R HA -0.175 4.165 4.340 0.000 0.000 0.447 332 R C -0.675 175.779 176.300 0.256 0.000 1.035 332 R CA 1.049 57.270 56.100 0.203 0.000 1.289 332 R CB -1.704 28.640 30.300 0.072 0.000 1.906 332 R HN 0.496 nan 8.270 nan 0.000 0.540 333 D N 0.243 120.898 120.400 0.425 0.000 3.279 333 D HA 0.198 4.838 4.640 0.000 0.000 0.336 333 D C -0.326 175.859 176.300 -0.192 0.000 1.512 333 D CA -0.161 53.962 54.000 0.205 0.000 0.754 333 D CB 0.185 41.157 40.800 0.286 0.000 1.278 333 D HN 0.081 nan 8.370 nan 0.000 0.553 334 L N 1.725 122.709 121.223 -0.399 0.000 2.453 334 L HA 0.247 4.587 4.340 0.000 0.000 0.272 334 L C 0.209 176.790 176.870 -0.480 0.000 1.182 334 L CA 0.695 55.215 54.840 -0.534 0.000 0.858 334 L CB 0.412 42.274 42.059 -0.329 0.000 1.120 334 L HN 0.200 nan 8.230 nan 0.000 0.474 335 K N -0.200 119.916 120.400 -0.473 0.000 2.774 335 K HA 0.089 4.409 4.320 0.000 0.000 0.283 335 K C 0.288 176.754 176.600 -0.224 0.000 1.050 335 K CA -0.198 55.689 56.287 -0.667 0.000 0.872 335 K CB 0.592 32.386 32.500 -1.177 0.000 1.434 335 K HN 0.380 nan 8.250 nan 0.000 0.372 336 S N 0.884 116.587 115.700 0.005 0.000 2.402 336 S HA -0.222 4.248 4.470 0.000 0.000 0.233 336 S C 1.218 175.886 174.600 0.112 0.000 1.030 336 S CA 1.288 59.585 58.200 0.161 0.000 1.003 336 S CB -0.455 62.978 63.200 0.387 0.000 0.813 336 S HN 0.645 nan 8.310 nan 0.000 0.477 337 K N 1.067 121.468 120.400 0.001 0.000 2.439 337 K HA 0.132 4.452 4.320 0.000 0.000 0.197 337 K C 0.282 176.874 176.600 -0.014 0.000 1.041 337 K CA 0.595 56.861 56.287 -0.034 0.000 0.970 337 K CB -0.144 32.240 32.500 -0.194 0.000 0.773 337 K HN 0.308 nan 8.250 nan 0.000 0.479 338 N N 0.578 119.259 118.700 -0.032 0.000 2.321 338 N HA 0.215 4.955 4.740 0.000 0.000 0.242 338 N C -0.759 174.762 175.510 0.018 0.000 1.141 338 N CA 0.183 53.239 53.050 0.009 0.000 0.864 338 N CB 0.583 39.075 38.487 0.009 0.000 1.100 338 N HN 0.068 nan 8.380 nan 0.000 0.510 339 I N 0.498 121.077 120.570 0.015 0.000 2.647 339 I HA 0.395 4.565 4.170 0.000 0.000 0.295 339 I C -0.730 175.378 176.117 -0.016 0.000 1.078 339 I CA -0.832 60.468 61.300 0.001 0.000 1.048 339 I CB 2.348 40.349 38.000 0.002 0.000 1.239 339 I HN -0.303 nan 8.210 nan 0.000 0.421 340 L N 5.276 126.452 121.223 -0.078 0.000 2.342 340 L HA 0.653 4.993 4.340 0.000 0.000 0.271 340 L C -0.450 176.278 176.870 -0.238 0.000 1.008 340 L CA -1.011 53.740 54.840 -0.148 0.000 0.818 340 L CB 2.162 44.090 42.059 -0.217 0.000 1.296 340 L HN 0.376 nan 8.230 nan 0.000 0.427 341 V N 1.191 120.961 119.914 -0.240 0.000 2.417 341 V HA 0.541 4.661 4.120 0.000 0.000 0.291 341 V C -0.222 175.754 176.094 -0.198 0.000 1.024 341 V CA -0.673 61.439 62.300 -0.313 0.000 0.861 341 V CB 1.309 32.764 31.823 -0.614 0.000 0.985 341 V HN 0.680 nan 8.190 nan 0.000 0.436 342 K N 4.167 124.468 120.400 -0.165 0.000 2.273 342 K HA 0.381 4.701 4.320 0.000 0.000 0.240 342 K C 0.616 177.277 176.600 0.100 0.000 1.056 342 K CA -0.589 55.712 56.287 0.023 0.000 0.910 342 K CB 0.763 33.281 32.500 0.030 0.000 1.196 342 K HN 0.677 nan 8.250 nan 0.000 0.509 343 K N 0.829 121.305 120.400 0.128 0.000 2.288 343 K HA -0.093 4.227 4.320 0.000 0.000 0.201 343 K C 1.170 177.815 176.600 0.075 0.000 1.048 343 K CA 1.049 57.421 56.287 0.142 0.000 0.956 343 K CB -0.089 32.454 32.500 0.072 0.000 0.746 343 K HN 0.523 nan 8.250 nan 0.000 0.461 344 N N 0.023 118.740 118.700 0.027 0.000 2.370 344 N HA -0.001 4.739 4.740 0.000 0.000 0.198 344 N C 0.694 176.177 175.510 -0.045 0.000 1.156 344 N CA 0.754 53.802 53.050 -0.003 0.000 0.839 344 N CB 0.371 38.857 38.487 -0.001 0.000 0.989 344 N HN 0.149 nan 8.380 nan 0.000 0.468 345 G N -0.426 108.321 108.800 -0.088 0.000 2.160 345 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 345 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 345 G C 0.078 174.879 174.900 -0.165 0.000 1.008 345 G CA 0.786 45.785 45.100 -0.170 0.000 0.724 345 G HN 0.836 nan 8.290 nan 0.000 0.514 346 T N -3.006 111.466 114.554 -0.136 0.000 2.949 346 T HA 0.751 5.101 4.350 0.000 0.000 0.287 346 T C 0.450 175.062 174.700 -0.146 0.000 1.034 346 T CA -0.278 61.755 62.100 -0.113 0.000 1.018 346 T CB 2.554 71.386 68.868 -0.060 0.000 1.135 346 T HN 0.582 nan 8.240 nan 0.000 0.532 347 C N 0.645 119.877 119.300 -0.113 0.000 2.531 347 C HA 0.937 5.397 4.460 0.000 0.000 0.369 347 C C 0.190 175.123 174.990 -0.096 0.000 1.258 347 C CA -0.680 58.264 59.018 -0.124 0.000 1.876 347 C CB 0.862 28.553 27.740 -0.081 0.000 2.256 347 C HN 1.316 nan 8.230 nan 0.000 0.510 348 C N 1.194 120.430 119.300 -0.106 0.000 2.832 348 C HA 0.559 5.019 4.460 0.000 0.000 0.383 348 C C -0.788 174.194 174.990 -0.013 0.000 1.046 348 C CA -0.758 58.228 59.018 -0.053 0.000 1.242 348 C CB -1.103 26.599 27.740 -0.064 0.000 1.693 348 C HN 0.725 nan 8.230 nan 0.000 0.497 349 I N 3.067 123.652 120.570 0.024 0.000 2.813 349 I HA 0.504 4.674 4.170 0.000 0.000 0.287 349 I C 0.888 177.092 176.117 0.144 0.000 1.196 349 I CA 0.941 62.283 61.300 0.070 0.000 1.421 349 I CB 0.199 38.252 38.000 0.088 0.000 1.365 349 I HN 1.136 nan 8.210 nan 0.000 0.591 350 A N 3.771 126.707 122.820 0.193 0.000 2.524 350 A HA 0.560 4.880 4.320 0.000 0.000 0.289 350 A C -0.458 177.287 177.584 0.268 0.000 1.248 350 A CA -0.455 51.722 52.037 0.234 0.000 0.712 350 A CB 1.118 20.234 19.000 0.194 0.000 1.312 350 A HN 0.786 nan 8.150 nan 0.000 0.441 351 D N -0.677 119.861 120.400 0.231 0.000 3.908 351 D HA -0.114 4.526 4.640 0.000 0.000 0.237 351 D C -0.470 175.822 176.300 -0.014 0.000 1.091 351 D CA 0.732 54.845 54.000 0.188 0.000 1.147 351 D CB -0.749 40.179 40.800 0.213 0.000 0.857 351 D HN 0.505 nan 8.370 nan 0.000 0.410 352 L N 1.825 122.996 121.223 -0.088 0.000 2.872 352 L HA 0.280 4.620 4.340 0.000 0.000 0.245 352 L C 2.366 179.137 176.870 -0.166 0.000 1.211 352 L CA 0.248 54.908 54.840 -0.301 0.000 1.013 352 L CB 0.442 42.252 42.059 -0.415 0.000 1.326 352 L HN 0.376 nan 8.230 nan 0.000 0.525 353 G N 0.134 108.933 108.800 -0.003 0.000 2.625 353 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 353 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 353 G C 1.231 176.160 174.900 0.048 0.000 1.132 353 G CA 0.360 45.496 45.100 0.059 0.000 0.782 353 G HN 0.365 nan 8.290 nan 0.000 0.538 354 L N -0.116 121.114 121.223 0.012 0.000 2.858 354 L HA 0.394 4.734 4.340 0.000 0.000 0.251 354 L C 1.533 178.369 176.870 -0.057 0.000 1.149 354 L CA -0.474 54.387 54.840 0.035 0.000 0.955 354 L CB 0.315 42.439 42.059 0.108 0.000 1.289 354 L HN 0.148 nan 8.230 nan 0.000 0.542 355 A N 1.036 123.775 122.820 -0.135 0.000 2.507 355 A HA 0.301 4.621 4.320 0.000 0.000 0.235 355 A C -0.189 177.323 177.584 -0.120 0.000 1.070 355 A CA 0.266 52.211 52.037 -0.153 0.000 0.768 355 A CB 0.529 19.405 19.000 -0.206 0.000 1.011 355 A HN 0.059 nan 8.150 nan 0.000 0.502 356 V N 2.376 122.228 119.914 -0.103 0.000 2.656 356 V HA 0.736 4.856 4.120 0.000 0.000 0.307 356 V C -0.293 175.838 176.094 0.062 0.000 1.051 356 V CA -0.902 61.351 62.300 -0.078 0.000 0.893 356 V CB 1.680 33.339 31.823 -0.273 0.000 0.999 356 V HN 0.996 nan 8.190 nan 0.000 0.426 357 R N 3.175 123.668 120.500 -0.012 0.000 2.540 357 R HA 0.597 4.937 4.340 0.000 0.000 0.287 357 R C -1.308 174.855 176.300 -0.228 0.000 0.980 357 R CA -0.715 55.330 56.100 -0.092 0.000 0.966 357 R CB 1.509 31.743 30.300 -0.110 0.000 1.106 357 R HN 0.941 nan 8.270 nan 0.000 0.480 358 H N 0.383 119.091 119.070 -0.603 0.000 2.609 358 H HA 0.248 4.804 4.556 0.000 0.000 0.344 358 H C -1.660 173.417 175.328 -0.418 0.000 1.040 358 H CA -0.753 54.845 56.048 -0.750 0.000 1.216 358 H CB 1.457 30.174 29.762 -1.742 0.000 1.529 358 H HN 0.478 nan 8.280 nan 0.000 0.519 359 D N 2.700 122.625 120.400 -0.792 0.000 2.441 359 D HA 0.166 4.806 4.640 0.000 0.000 0.231 359 D C 0.791 176.649 176.300 -0.736 0.000 1.073 359 D CA 0.008 53.681 54.000 -0.545 0.000 0.850 359 D CB 1.201 41.814 40.800 -0.312 0.000 1.062 359 D HN 0.585 nan 8.370 nan 0.000 0.524 360 S N 2.796 118.162 115.700 -0.556 0.000 2.356 360 S HA -0.237 4.233 4.470 0.000 0.000 0.223 360 S C 2.212 176.709 174.600 -0.171 0.000 1.032 360 S CA 0.802 58.831 58.200 -0.286 0.000 1.005 360 S CB -0.489 62.686 63.200 -0.043 0.000 0.867 360 S HN 0.488 nan 8.310 nan 0.000 0.449 361 A N 2.483 125.218 122.820 -0.143 0.000 1.881 361 A HA -0.174 4.146 4.320 0.000 0.000 0.219 361 A C 2.541 180.070 177.584 -0.091 0.000 1.215 361 A CA 2.877 54.858 52.037 -0.093 0.000 0.648 361 A CB -1.858 17.092 19.000 -0.084 0.000 0.832 361 A HN 0.870 nan 8.150 nan 0.000 0.455 362 T N -3.499 110.983 114.554 -0.120 0.000 3.144 362 T HA 0.253 4.603 4.350 0.000 0.000 0.249 362 T C 0.356 174.995 174.700 -0.101 0.000 1.089 362 T CA 0.836 62.880 62.100 -0.093 0.000 0.989 362 T CB -0.472 68.342 68.868 -0.090 0.000 0.992 362 T HN 0.529 nan 8.240 nan 0.000 0.540 363 D N 2.062 122.370 120.400 -0.153 0.000 2.810 363 D HA -0.151 4.489 4.640 0.000 0.000 0.224 363 D C -0.390 175.860 176.300 -0.082 0.000 1.222 363 D CA 1.170 55.096 54.000 -0.124 0.000 0.698 363 D CB -1.102 39.707 40.800 0.015 0.000 0.961 363 D HN 0.718 nan 8.370 nan 0.000 0.403 364 T N -0.670 113.767 114.554 -0.195 0.000 2.856 364 T HA 0.622 4.972 4.350 0.000 0.000 0.283 364 T C 0.531 175.192 174.700 -0.065 0.000 1.008 364 T CA -0.956 61.094 62.100 -0.083 0.000 0.997 364 T CB 1.676 70.492 68.868 -0.086 0.000 0.992 364 T HN 0.174 nan 8.240 nan 0.000 0.454 365 I N 2.850 123.458 120.570 0.063 0.000 2.412 365 I HA 0.172 4.342 4.170 0.000 0.000 0.279 365 I C 1.298 177.445 176.117 0.051 0.000 1.063 365 I CA -0.501 60.869 61.300 0.116 0.000 1.193 365 I CB 0.780 38.942 38.000 0.271 0.000 1.370 365 I HN 0.872 nan 8.210 nan 0.000 0.479 366 D N 5.399 125.792 120.400 -0.012 0.000 3.866 366 D HA -0.275 4.365 4.640 0.000 0.000 0.210 366 D C 0.925 177.231 176.300 0.010 0.000 1.279 366 D CA 2.177 56.165 54.000 -0.019 0.000 0.868 366 D CB 0.050 40.822 40.800 -0.046 0.000 0.938 366 D HN 0.577 nan 8.370 nan 0.000 0.571 367 I N -3.747 116.832 120.570 0.015 0.000 3.640 367 I HA 0.549 4.719 4.170 0.000 0.000 0.288 367 I C 0.206 176.368 176.117 0.075 0.000 1.248 367 I CA -0.606 60.720 61.300 0.043 0.000 0.911 367 I CB 1.173 39.192 38.000 0.032 0.000 1.533 367 I HN -0.009 nan 8.210 nan 0.000 0.686 368 A N 2.007 124.902 122.820 0.126 0.000 3.215 368 A HA 0.457 4.777 4.320 0.000 0.000 0.320 368 A C -2.323 175.376 177.584 0.191 0.000 1.084 368 A CA -1.425 50.699 52.037 0.144 0.000 0.969 368 A CB -0.961 18.118 19.000 0.131 0.000 1.064 368 A HN 0.570 nan 8.150 nan 0.000 0.513 369 P HA 0.006 nan 4.420 nan 0.000 0.257 369 P C -0.294 177.037 177.300 0.053 0.000 1.227 369 P CA 0.776 63.860 63.100 -0.027 0.000 0.981 369 P CB -0.245 31.529 31.700 0.124 0.000 1.044 370 N N 0.892 119.665 118.700 0.121 0.000 2.082 370 N HA 0.017 4.757 4.740 0.000 0.000 0.228 370 N C 0.077 175.713 175.510 0.209 0.000 1.341 370 N CA -0.368 52.784 53.050 0.170 0.000 0.873 370 N CB 0.309 38.910 38.487 0.191 0.000 1.137 370 N HN 0.541 nan 8.380 nan 0.000 0.505 371 H N -0.045 119.064 119.070 0.065 0.000 2.573 371 H HA 0.379 4.935 4.556 0.000 0.000 0.351 371 H C -0.694 174.680 175.328 0.076 0.000 1.163 371 H CA -0.690 55.395 56.048 0.063 0.000 1.205 371 H CB 1.193 30.991 29.762 0.060 0.000 1.605 371 H HN -0.121 nan 8.280 nan 0.000 0.525 372 R N 2.352 122.925 120.500 0.123 0.000 2.235 372 R HA 0.376 4.716 4.340 0.000 0.000 0.338 372 R C -0.637 175.727 176.300 0.107 0.000 1.087 372 R CA -0.340 55.803 56.100 0.072 0.000 0.948 372 R CB -0.117 30.218 30.300 0.059 0.000 1.099 372 R HN 0.546 nan 8.270 nan 0.000 0.483 373 V N 1.087 121.057 119.914 0.094 0.000 3.234 373 V HA 0.952 5.072 4.120 0.000 0.000 0.317 373 V C 0.530 176.702 176.094 0.131 0.000 1.147 373 V CA -0.058 62.329 62.300 0.145 0.000 1.037 373 V CB 1.253 33.188 31.823 0.187 0.000 1.148 373 V HN 0.943 nan 8.190 nan 0.000 0.455 374 G N 0.045 108.936 108.800 0.152 0.000 2.566 374 G HA2 0.040 4.000 3.960 0.000 0.000 0.599 374 G HA3 0.040 4.000 3.960 0.000 0.000 0.599 374 G C -0.405 174.565 174.900 0.117 0.000 1.292 374 G CA -0.334 44.850 45.100 0.139 0.000 0.922 374 G HN 1.188 nan 8.290 nan 0.000 0.514 375 T N 1.291 115.916 114.554 0.118 0.000 2.749 375 T HA 0.418 4.768 4.350 0.000 0.000 0.295 375 T C 1.605 176.403 174.700 0.164 0.000 0.936 375 T CA 0.088 62.264 62.100 0.126 0.000 1.060 375 T CB 1.418 70.369 68.868 0.138 0.000 0.904 375 T HN 0.637 nan 8.240 nan 0.000 0.500 376 K N 2.384 122.851 120.400 0.112 0.000 2.044 376 K HA -0.156 4.164 4.320 0.000 0.000 0.210 376 K C 2.266 178.914 176.600 0.080 0.000 1.049 376 K CA 1.359 57.692 56.287 0.077 0.000 0.927 376 K CB -0.120 32.401 32.500 0.036 0.000 0.713 376 K HN 0.424 nan 8.250 nan 0.000 0.443 377 R N -0.566 119.996 120.500 0.104 0.000 2.117 377 R HA -0.191 4.149 4.340 0.000 0.000 0.243 377 R C 1.208 177.528 176.300 0.033 0.000 1.143 377 R CA 1.696 57.819 56.100 0.038 0.000 0.968 377 R CB -0.159 30.167 30.300 0.044 0.000 0.863 377 R HN 0.299 nan 8.270 nan 0.000 0.444 378 Y N -0.431 119.949 120.300 0.134 0.000 2.457 378 Y HA 0.238 4.788 4.550 0.000 0.000 0.263 378 Y C 0.467 176.530 175.900 0.272 0.000 1.164 378 Y CA -0.279 57.949 58.100 0.213 0.000 1.274 378 Y CB 0.150 38.706 38.460 0.159 0.000 1.097 378 Y HN -0.048 nan 8.280 nan 0.000 0.523 379 M N 0.876 120.635 119.600 0.265 0.000 2.251 379 M HA 0.109 4.589 4.480 0.000 0.000 0.343 379 M C 0.752 177.047 176.300 -0.008 0.000 1.245 379 M CA 0.093 55.474 55.300 0.135 0.000 1.061 379 M CB 0.384 33.008 32.600 0.040 0.000 1.723 379 M HN 0.254 nan 8.290 nan 0.000 0.449 380 A N 5.419 128.146 122.820 -0.155 0.000 2.346 380 A HA 0.329 4.649 4.320 0.000 0.000 0.252 380 A C -1.780 175.488 177.584 -0.527 0.000 1.089 380 A CA -1.345 50.263 52.037 -0.715 0.000 0.797 380 A CB -0.330 18.443 19.000 -0.377 0.000 1.047 380 A HN 0.616 nan 8.150 nan 0.000 0.494 381 P HA -0.202 nan 4.420 nan 0.000 0.214 381 P C 0.882 178.058 177.300 -0.206 0.000 1.163 381 P CA 2.018 64.926 63.100 -0.321 0.000 0.889 381 P CB 0.014 31.566 31.700 -0.247 0.000 0.790 382 E N -0.747 119.343 120.200 -0.182 0.000 2.097 382 E HA -0.155 4.195 4.350 0.000 0.000 0.196 382 E C 1.944 178.473 176.600 -0.119 0.000 1.000 382 E CA 1.248 57.567 56.400 -0.134 0.000 0.804 382 E CB -1.242 28.379 29.700 -0.131 0.000 0.740 382 E HN 0.072 nan 8.360 nan 0.000 0.454 383 V N 0.730 120.573 119.914 -0.118 0.000 2.453 383 V HA -0.171 3.949 4.120 0.000 0.000 0.247 383 V C 2.151 178.204 176.094 -0.068 0.000 1.048 383 V CA 1.260 63.516 62.300 -0.073 0.000 1.049 383 V CB -0.347 31.454 31.823 -0.036 0.000 0.672 383 V HN 0.243 nan 8.190 nan 0.000 0.457 384 L N 0.919 122.082 121.223 -0.100 0.000 2.109 384 L HA -0.120 4.220 4.340 0.000 0.000 0.207 384 L C 1.975 178.798 176.870 -0.079 0.000 1.086 384 L CA 1.757 56.542 54.840 -0.091 0.000 0.760 384 L CB -0.450 41.530 42.059 -0.131 0.000 0.910 384 L HN 0.578 nan 8.230 nan 0.000 0.437 385 D N -2.865 117.484 120.400 -0.086 0.000 2.340 385 D HA -0.097 4.543 4.640 0.000 0.000 0.217 385 D C 0.620 176.884 176.300 -0.060 0.000 1.081 385 D CA -0.079 53.879 54.000 -0.070 0.000 0.842 385 D CB -0.126 40.629 40.800 -0.075 0.000 0.934 385 D HN 0.051 nan 8.370 nan 0.000 0.511 386 D N -0.007 120.357 120.400 -0.060 0.000 2.911 386 D HA -0.214 4.426 4.640 0.000 0.000 0.227 386 D C 0.657 176.920 176.300 -0.063 0.000 1.164 386 D CA 1.133 55.101 54.000 -0.053 0.000 0.782 386 D CB -1.260 39.519 40.800 -0.035 0.000 1.094 386 D HN 0.434 nan 8.370 nan 0.000 0.425 387 S N -0.878 114.777 115.700 -0.075 0.000 2.575 387 S HA 0.117 4.587 4.470 0.000 0.000 0.215 387 S C 1.130 175.669 174.600 -0.102 0.000 0.966 387 S CA -0.465 57.687 58.200 -0.080 0.000 0.911 387 S CB 0.261 63.417 63.200 -0.073 0.000 0.780 387 S HN 0.468 nan 8.310 nan 0.000 0.514 388 I N 2.809 123.309 120.570 -0.117 0.000 2.710 388 I HA 0.052 4.222 4.170 0.000 0.000 0.286 388 I C 0.195 176.198 176.117 -0.191 0.000 1.181 388 I CA 0.007 61.208 61.300 -0.164 0.000 1.430 388 I CB 0.452 38.342 38.000 -0.184 0.000 1.367 388 I HN 0.308 nan 8.210 nan 0.000 0.577 389 N N 7.677 126.234 118.700 -0.239 0.000 2.602 389 N HA 0.187 4.927 4.740 0.000 0.000 0.238 389 N C 0.516 175.833 175.510 -0.321 0.000 1.084 389 N CA -0.555 52.328 53.050 -0.278 0.000 0.952 389 N CB 0.587 38.855 38.487 -0.365 0.000 1.244 389 N HN 0.685 nan 8.380 nan 0.000 0.512 390 M N 1.867 121.323 119.600 -0.240 0.000 2.740 390 M HA -0.064 4.416 4.480 0.000 0.000 0.230 390 M C 1.707 177.990 176.300 -0.029 0.000 1.100 390 M CA 0.687 55.875 55.300 -0.186 0.000 1.047 390 M CB -0.106 32.500 32.600 0.009 0.000 1.652 390 M HN 0.443 nan 8.290 nan 0.000 0.528 391 K N 0.180 120.517 120.400 -0.104 0.000 2.361 391 K HA 0.028 4.348 4.320 0.000 0.000 0.196 391 K C -0.213 176.486 176.600 0.166 0.000 1.039 391 K CA 0.490 56.770 56.287 -0.013 0.000 1.001 391 K CB 0.440 32.852 32.500 -0.147 0.000 0.795 391 K HN 0.408 nan 8.250 nan 0.000 0.495 392 H N -0.642 118.395 119.070 -0.054 0.000 2.587 392 H HA 0.066 4.622 4.556 0.000 0.000 0.325 392 H C -0.266 175.008 175.328 -0.090 0.000 1.012 392 H CA -0.777 55.237 56.048 -0.056 0.000 1.213 392 H CB 1.244 30.948 29.762 -0.096 0.000 1.431 392 H HN 0.028 nan 8.280 nan 0.000 0.492 393 F N 2.683 122.614 119.950 -0.033 0.000 2.250 393 F HA -0.174 4.353 4.527 0.000 0.000 0.301 393 F C 2.000 177.763 175.800 -0.060 0.000 1.077 393 F CA 1.324 59.315 58.000 -0.017 0.000 1.348 393 F CB 0.197 38.963 39.000 -0.391 0.000 1.040 393 F HN 0.554 nan 8.300 nan 0.000 0.509 394 E N -0.093 120.011 120.200 -0.160 0.000 2.333 394 E HA -0.134 4.216 4.350 0.000 0.000 0.198 394 E C 2.345 178.788 176.600 -0.262 0.000 1.007 394 E CA 0.978 57.251 56.400 -0.211 0.000 0.845 394 E CB -0.290 29.348 29.700 -0.103 0.000 0.766 394 E HN 0.379 nan 8.360 nan 0.000 0.507 395 S N 0.176 115.678 115.700 -0.329 0.000 2.382 395 S HA -0.085 4.385 4.470 0.000 0.000 0.228 395 S C 1.693 176.026 174.600 -0.444 0.000 1.027 395 S CA 0.851 58.809 58.200 -0.404 0.000 0.991 395 S CB -0.281 62.585 63.200 -0.557 0.000 0.823 395 S HN 0.278 nan 8.310 nan 0.000 0.469 396 F N 1.658 121.408 119.950 -0.333 0.000 2.163 396 F HA 0.038 4.565 4.527 0.000 0.000 0.297 396 F C 2.326 177.921 175.800 -0.341 0.000 1.094 396 F CA 0.633 58.428 58.000 -0.342 0.000 1.290 396 F CB -0.259 38.452 39.000 -0.483 0.000 1.017 396 F HN 0.035 nan 8.300 nan 0.000 0.483 397 K N 0.329 120.510 120.400 -0.365 0.000 2.097 397 K HA -0.140 4.180 4.320 0.000 0.000 0.206 397 K C 2.043 178.618 176.600 -0.041 0.000 1.049 397 K CA 1.245 57.275 56.287 -0.428 0.000 0.933 397 K CB -0.214 31.915 32.500 -0.619 0.000 0.717 397 K HN 0.233 nan 8.250 nan 0.000 0.442 398 R N 0.352 120.814 120.500 -0.063 0.000 2.090 398 R HA -0.022 4.318 4.340 0.000 0.000 0.228 398 R C 2.376 178.722 176.300 0.076 0.000 1.110 398 R CA 1.129 57.241 56.100 0.019 0.000 0.973 398 R CB -0.267 30.023 30.300 -0.017 0.000 0.869 398 R HN 0.165 nan 8.270 nan 0.000 0.440 399 A N 1.283 124.131 122.820 0.048 0.000 1.969 399 A HA -0.167 4.153 4.320 0.000 0.000 0.218 399 A C 1.425 179.125 177.584 0.192 0.000 1.169 399 A CA 1.574 53.673 52.037 0.104 0.000 0.635 399 A CB -0.275 18.765 19.000 0.065 0.000 0.810 399 A HN 0.129 nan 8.150 nan 0.000 0.445 400 D N 0.188 120.694 120.400 0.176 0.000 2.117 400 D HA -0.131 4.509 4.640 0.000 0.000 0.197 400 D C 1.843 178.231 176.300 0.146 0.000 0.987 400 D CA 0.964 55.079 54.000 0.192 0.000 0.829 400 D CB -0.225 40.763 40.800 0.312 0.000 0.961 400 D HN 0.339 nan 8.370 nan 0.000 0.460 401 I N 0.344 121.004 120.570 0.151 0.000 2.286 401 I HA -0.266 3.904 4.170 0.000 0.000 0.248 401 I C 2.279 178.440 176.117 0.074 0.000 1.115 401 I CA 0.913 62.252 61.300 0.065 0.000 1.392 401 I CB -1.077 36.966 38.000 0.071 0.000 1.065 401 I HN 0.115 nan 8.210 nan 0.000 0.418 402 Y N 2.174 122.524 120.300 0.083 0.000 2.181 402 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 402 Y C 2.602 178.641 175.900 0.233 0.000 1.146 402 Y CA 1.898 60.110 58.100 0.186 0.000 1.164 402 Y CB -0.247 38.326 38.460 0.187 0.000 0.982 402 Y HN 0.080 nan 8.280 nan 0.000 0.515 403 A N 0.693 123.648 122.820 0.225 0.000 1.902 403 A HA -0.212 4.108 4.320 0.000 0.000 0.217 403 A C 2.444 180.071 177.584 0.071 0.000 1.181 403 A CA 1.784 53.936 52.037 0.192 0.000 0.623 403 A CB -0.901 18.233 19.000 0.222 0.000 0.818 403 A HN 0.642 nan 8.150 nan 0.000 0.443 404 M N -0.376 119.185 119.600 -0.064 0.000 2.267 404 M HA -0.143 4.337 4.480 0.000 0.000 0.263 404 M C 2.033 178.076 176.300 -0.428 0.000 1.063 404 M CA 1.428 56.573 55.300 -0.258 0.000 1.090 404 M CB -0.375 31.996 32.600 -0.381 0.000 1.392 404 M HN 0.523 nan 8.290 nan 0.000 0.422 405 G N 0.273 108.897 108.800 -0.294 0.000 2.402 405 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 405 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 405 G C 1.371 176.368 174.900 0.162 0.000 1.162 405 G CA 0.405 45.319 45.100 -0.310 0.000 0.777 405 G HN 0.427 nan 8.290 nan 0.000 0.539 406 L N 0.352 121.765 121.223 0.317 0.000 2.083 406 L HA -0.069 4.271 4.340 0.000 0.000 0.209 406 L C 2.939 180.098 176.870 0.481 0.000 1.083 406 L CA 0.383 55.446 54.840 0.373 0.000 0.752 406 L CB -0.577 41.533 42.059 0.085 0.000 0.899 406 L HN 0.074 nan 8.230 nan 0.000 0.433 407 V N -0.421 119.729 119.914 0.394 0.000 2.343 407 V HA -0.280 3.840 4.120 0.000 0.000 0.247 407 V C 2.288 178.681 176.094 0.499 0.000 1.051 407 V CA 1.831 64.385 62.300 0.423 0.000 1.036 407 V CB -0.569 31.420 31.823 0.277 0.000 0.654 407 V HN 0.300 nan 8.190 nan 0.000 0.451 408 F N -1.459 118.599 119.950 0.179 0.000 2.134 408 F HA -0.268 4.259 4.527 0.000 0.000 0.299 408 F C 2.328 178.225 175.800 0.162 0.000 1.097 408 F CA 1.626 59.680 58.000 0.091 0.000 1.264 408 F CB -0.328 38.665 39.000 -0.013 0.000 1.001 408 F HN 0.307 nan 8.300 nan 0.000 0.479 409 W N 2.029 123.528 121.300 0.331 0.000 2.317 409 W HA -0.248 4.412 4.660 0.000 0.000 0.318 409 W C 2.236 178.934 176.519 0.297 0.000 1.227 409 W CA 2.201 59.768 57.345 0.370 0.000 1.269 409 W CB -0.482 29.252 29.460 0.458 0.000 1.155 409 W HN 0.036 nan 8.180 nan 0.000 0.484 410 E N -0.119 120.350 120.200 0.449 0.000 2.118 410 E HA -0.264 4.086 4.350 0.000 0.000 0.195 410 E C 2.111 178.776 176.600 0.109 0.000 0.992 410 E CA 1.880 58.413 56.400 0.222 0.000 0.804 410 E CB -0.534 29.447 29.700 0.468 0.000 0.741 410 E HN 0.408 nan 8.360 nan 0.000 0.458 411 I N 1.143 121.792 120.570 0.131 0.000 2.163 411 I HA -0.244 3.927 4.170 0.000 0.000 0.240 411 I C 2.629 178.688 176.117 -0.096 0.000 1.081 411 I CA 0.927 62.247 61.300 0.034 0.000 1.353 411 I CB -0.372 37.625 38.000 -0.005 0.000 1.054 411 I HN 0.069 nan 8.210 nan 0.000 0.407 412 A N 1.576 124.276 122.820 -0.200 0.000 1.917 412 A HA -0.254 4.066 4.320 0.000 0.000 0.219 412 A C 2.273 179.717 177.584 -0.233 0.000 1.182 412 A CA 2.026 53.805 52.037 -0.430 0.000 0.633 412 A CB -0.833 17.619 19.000 -0.914 0.000 0.819 412 A HN 0.560 nan 8.150 nan 0.000 0.448 413 R N -1.590 118.874 120.500 -0.060 0.000 2.343 413 R HA 0.034 4.374 4.340 0.000 0.000 0.202 413 R C 0.274 176.569 176.300 -0.008 0.000 1.023 413 R CA 0.493 56.625 56.100 0.053 0.000 1.084 413 R CB -0.046 30.085 30.300 -0.281 0.000 0.956 413 R HN 0.214 nan 8.270 nan 0.000 0.478 414 R N 0.030 120.503 120.500 -0.046 0.000 2.565 414 R HA 0.097 4.437 4.340 0.000 0.000 0.347 414 R C -0.399 175.836 176.300 -0.108 0.000 1.010 414 R CA -0.324 55.735 56.100 -0.069 0.000 1.126 414 R CB 0.054 30.322 30.300 -0.054 0.000 1.331 414 R HN 0.148 nan 8.270 nan 0.000 0.552 415 C N 2.470 121.717 119.300 -0.088 0.000 2.218 415 C HA 0.350 4.810 4.460 0.000 0.000 0.353 415 C C 0.865 175.833 174.990 -0.036 0.000 1.070 415 C CA -0.347 58.607 59.018 -0.106 0.000 1.497 415 C CB -1.127 26.506 27.740 -0.178 0.000 1.951 415 C HN 0.352 nan 8.230 nan 0.000 0.493 416 S N 6.057 121.726 115.700 -0.052 0.000 2.414 416 S HA 0.452 4.922 4.470 0.000 0.000 0.290 416 S C -0.244 174.374 174.600 0.031 0.000 1.160 416 S CA -0.248 57.978 58.200 0.043 0.000 1.069 416 S CB -0.313 62.875 63.200 -0.021 0.000 1.012 416 S HN 0.712 nan 8.310 nan 0.000 0.510 417 I N 4.423 125.025 120.570 0.052 0.000 2.355 417 I HA 0.398 4.568 4.170 0.000 0.000 0.288 417 I C 1.204 177.342 176.117 0.035 0.000 0.999 417 I CA -0.554 60.761 61.300 0.025 0.000 1.163 417 I CB 1.237 39.246 38.000 0.015 0.000 1.316 417 I HN 0.852 nan 8.210 nan 0.000 0.454 418 G N 4.280 113.095 108.800 0.024 0.000 2.153 418 G HA2 -0.198 3.762 3.960 0.000 0.000 0.252 418 G HA3 -0.198 3.762 3.960 0.000 0.000 0.252 418 G C 0.987 175.905 174.900 0.030 0.000 0.994 418 G CA 0.425 45.538 45.100 0.021 0.000 0.698 418 G HN 1.458 nan 8.290 nan 0.000 0.521 419 G N -1.034 107.801 108.800 0.058 0.000 2.199 419 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 419 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 419 G C 0.587 175.534 174.900 0.078 0.000 0.982 419 G CA 0.677 45.825 45.100 0.081 0.000 0.632 419 G HN 2.198 nan 8.290 nan 0.000 0.529 420 I N -0.142 120.460 120.570 0.053 0.000 2.353 420 I HA 0.828 4.998 4.170 0.000 0.000 0.293 420 I C 0.169 176.326 176.117 0.066 0.000 0.992 420 I CA -0.754 60.535 61.300 -0.018 0.000 1.268 420 I CB 1.155 39.149 38.000 -0.010 0.000 1.387 420 I HN 0.416 nan 8.210 nan 0.000 0.478 421 H N 2.396 121.468 119.070 0.003 0.000 3.024 421 H HA 0.492 5.048 4.556 0.000 0.000 0.324 421 H C -1.595 173.724 175.328 -0.014 0.000 1.347 421 H CA -0.935 55.118 56.048 0.009 0.000 1.182 421 H CB 1.039 30.795 29.762 -0.010 0.000 1.889 421 H HN 0.582 nan 8.280 nan 0.000 0.528 422 E N 1.143 121.415 120.200 0.120 0.000 2.312 422 E HA 0.172 4.522 4.350 0.000 0.000 0.259 422 E C -0.255 176.385 176.600 0.068 0.000 1.122 422 E CA -0.391 56.012 56.400 0.005 0.000 0.922 422 E CB 0.655 30.315 29.700 -0.068 0.000 1.109 422 E HN 0.589 nan 8.360 nan 0.000 0.442 423 D N -0.029 120.348 120.400 -0.038 0.000 2.312 423 D HA 0.033 4.673 4.640 0.000 0.000 0.248 423 D C -0.518 175.699 176.300 -0.139 0.000 1.086 423 D CA -0.613 53.371 54.000 -0.028 0.000 0.948 423 D CB 0.230 40.998 40.800 -0.052 0.000 1.162 423 D HN 0.353 nan 8.370 nan 0.000 0.446 424 Y N 0.728 120.953 120.300 -0.125 0.000 2.717 424 Y HA 0.135 4.685 4.550 0.000 0.000 0.330 424 Y C -0.317 175.485 175.900 -0.164 0.000 1.217 424 Y CA 0.864 58.874 58.100 -0.150 0.000 1.506 424 Y CB 0.380 38.736 38.460 -0.172 0.000 1.268 424 Y HN 0.203 nan 8.280 nan 0.000 0.561 425 Q N 5.233 124.162 119.800 -1.451 0.000 2.418 425 Q HA 0.410 4.750 4.340 0.000 0.000 0.282 425 Q C -1.286 174.367 176.000 -0.579 0.000 1.044 425 Q CA -0.922 54.343 55.803 -0.898 0.000 0.813 425 Q CB 2.456 30.609 28.738 -0.975 0.000 1.428 425 Q HN 0.803 nan 8.270 nan 0.000 0.402 426 L N 1.965 123.183 121.223 -0.009 0.000 2.421 426 L HA 0.431 4.771 4.340 0.000 0.000 0.263 426 L C -2.071 174.956 176.870 0.262 0.000 1.122 426 L CA -1.763 53.231 54.840 0.258 0.000 0.804 426 L CB 0.645 42.885 42.059 0.301 0.000 1.150 426 L HN 0.252 nan 8.230 nan 0.000 0.457 427 P HA 0.017 nan 4.420 nan 0.000 0.268 427 P C -0.909 176.218 177.300 -0.287 0.000 1.205 427 P CA 0.250 63.069 63.100 -0.470 0.000 0.771 427 P CB 0.105 31.434 31.700 -0.618 0.000 0.858 428 Y N -0.429 119.626 120.300 -0.408 0.000 4.604 428 Y HA -0.325 4.225 4.550 0.000 0.000 0.230 428 Y C 1.485 177.244 175.900 -0.235 0.000 1.066 428 Y CA 0.662 58.554 58.100 -0.346 0.000 1.990 428 Y CB -3.168 35.111 38.460 -0.300 0.000 1.619 428 Y HN 0.498 nan 8.280 nan 0.000 0.649 429 Y N 0.463 120.746 120.300 -0.029 0.000 2.241 429 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 429 Y C 1.620 177.533 175.900 0.023 0.000 1.166 429 Y CA 1.525 59.641 58.100 0.027 0.000 1.203 429 Y CB -0.384 38.108 38.460 0.054 0.000 0.977 429 Y HN 0.325 nan 8.280 nan 0.000 0.529 430 D N -0.458 119.397 120.400 -0.909 0.000 2.388 430 D HA 0.110 4.750 4.640 0.000 0.000 0.221 430 D C 0.730 176.846 176.300 -0.308 0.000 1.133 430 D CA 0.109 53.751 54.000 -0.596 0.000 0.831 430 D CB -0.299 40.000 40.800 -0.835 0.000 0.962 430 D HN 0.557 nan 8.370 nan 0.000 0.502 431 L N -0.799 120.298 121.223 -0.210 0.000 3.174 431 L HA 0.347 4.687 4.340 0.000 0.000 0.283 431 L C -0.193 176.627 176.870 -0.085 0.000 1.187 431 L CA -0.218 54.549 54.840 -0.123 0.000 1.018 431 L CB 1.719 43.727 42.059 -0.083 0.000 1.433 431 L HN 0.008 nan 8.230 nan 0.000 0.593 432 V N -0.715 119.161 119.914 -0.063 0.000 3.147 432 V HA 0.531 4.651 4.120 0.000 0.000 0.306 432 V C -2.222 173.861 176.094 -0.018 0.000 1.209 432 V CA -1.451 60.819 62.300 -0.051 0.000 1.023 432 V CB 2.685 34.464 31.823 -0.073 0.000 1.059 432 V HN -0.132 nan 8.190 nan 0.000 0.435 433 P HA 0.207 nan 4.420 nan 0.000 0.291 433 P C -0.876 176.441 177.300 0.028 0.000 1.287 433 P CA 0.030 63.135 63.100 0.009 0.000 0.767 433 P CB 0.243 31.945 31.700 0.003 0.000 1.290 434 S N 0.226 115.949 115.700 0.038 0.000 2.585 434 S HA 0.210 4.680 4.470 0.000 0.000 0.277 434 S C -0.014 174.610 174.600 0.040 0.000 1.241 434 S CA -0.266 57.966 58.200 0.054 0.000 1.041 434 S CB -0.411 62.825 63.200 0.060 0.000 0.987 434 S HN 0.671 nan 8.310 nan 0.000 0.512 435 D N 2.550 122.977 120.400 0.045 0.000 2.812 435 D HA -0.095 4.545 4.640 0.000 0.000 0.237 435 D C -2.283 174.030 176.300 0.021 0.000 1.162 435 D CA 0.046 54.066 54.000 0.033 0.000 0.740 435 D CB -0.607 40.210 40.800 0.028 0.000 1.000 435 D HN 0.382 nan 8.370 nan 0.000 0.416 436 P HA 0.095 nan 4.420 nan 0.000 0.271 436 P C -0.325 176.972 177.300 -0.006 0.000 1.238 436 P CA -0.187 62.909 63.100 -0.006 0.000 0.794 436 P CB 0.530 32.214 31.700 -0.027 0.000 0.959 437 S N -1.017 114.672 115.700 -0.019 0.000 2.578 437 S HA 0.263 4.733 4.470 0.000 0.000 0.301 437 S C 1.000 175.582 174.600 -0.029 0.000 1.091 437 S CA -0.767 57.424 58.200 -0.014 0.000 1.032 437 S CB 1.012 64.204 63.200 -0.013 0.000 1.064 437 S HN 0.115 nan 8.310 nan 0.000 0.508 438 V N 1.572 121.474 119.914 -0.020 0.000 2.453 438 V HA -0.201 3.919 4.120 0.000 0.000 0.252 438 V C 2.700 178.764 176.094 -0.049 0.000 1.068 438 V CA 2.485 64.766 62.300 -0.032 0.000 1.070 438 V CB -1.074 30.739 31.823 -0.016 0.000 0.664 438 V HN 1.051 nan 8.190 nan 0.000 0.461 439 E N -0.113 120.063 120.200 -0.040 0.000 2.047 439 E HA -0.239 4.111 4.350 0.000 0.000 0.191 439 E C 2.235 178.799 176.600 -0.061 0.000 0.987 439 E CA 1.520 57.893 56.400 -0.045 0.000 0.799 439 E CB -0.034 29.646 29.700 -0.032 0.000 0.752 439 E HN 0.730 nan 8.360 nan 0.000 0.449 440 E N -0.098 120.066 120.200 -0.061 0.000 2.051 440 E HA -0.209 4.141 4.350 0.000 0.000 0.192 440 E C 2.172 178.702 176.600 -0.116 0.000 0.991 440 E CA 1.203 57.557 56.400 -0.076 0.000 0.799 440 E CB -0.070 29.592 29.700 -0.062 0.000 0.748 440 E HN 0.276 nan 8.360 nan 0.000 0.449 441 M N 0.475 119.995 119.600 -0.133 0.000 2.108 441 M HA -0.162 4.318 4.480 0.000 0.000 0.261 441 M C 2.209 178.384 176.300 -0.209 0.000 1.066 441 M CA 1.470 56.645 55.300 -0.208 0.000 1.107 441 M CB -0.913 31.576 32.600 -0.186 0.000 1.356 441 M HN 0.074 nan 8.290 nan 0.000 0.406 442 R N 0.247 120.659 120.500 -0.147 0.000 2.094 442 R HA -0.195 4.145 4.340 0.000 0.000 0.239 442 R C 2.316 178.541 176.300 -0.126 0.000 1.137 442 R CA 1.839 57.861 56.100 -0.130 0.000 0.943 442 R CB -0.328 29.917 30.300 -0.093 0.000 0.850 442 R HN 0.354 nan 8.270 nan 0.000 0.433 443 K N 0.177 120.511 120.400 -0.109 0.000 2.020 443 K HA -0.163 4.157 4.320 0.000 0.000 0.212 443 K C 1.952 178.485 176.600 -0.112 0.000 1.050 443 K CA 1.938 58.168 56.287 -0.095 0.000 0.929 443 K CB -0.060 32.392 32.500 -0.080 0.000 0.714 443 K HN 0.036 nan 8.250 nan 0.000 0.443 444 V N 0.389 120.214 119.914 -0.149 0.000 2.307 444 V HA -0.195 3.925 4.120 0.000 0.000 0.245 444 V C 2.276 178.259 176.094 -0.185 0.000 1.045 444 V CA 1.550 63.748 62.300 -0.170 0.000 1.024 444 V CB -0.071 31.612 31.823 -0.234 0.000 0.651 444 V HN 0.175 nan 8.190 nan 0.000 0.449 445 V N -1.466 118.299 119.914 -0.248 0.000 2.649 445 V HA -0.133 3.987 4.120 0.000 0.000 0.248 445 V C 2.250 178.260 176.094 -0.140 0.000 1.054 445 V CA 1.715 63.882 62.300 -0.221 0.000 1.073 445 V CB -0.029 31.606 31.823 -0.314 0.000 0.699 445 V HN 0.611 nan 8.190 nan 0.000 0.463 446 C N -0.800 118.421 119.300 -0.131 0.000 2.611 446 C HA 0.061 4.521 4.460 0.000 0.000 0.283 446 C C 2.554 177.502 174.990 -0.070 0.000 1.340 446 C CA 0.100 59.060 59.018 -0.096 0.000 1.716 446 C CB -0.389 27.292 27.740 -0.098 0.000 2.134 446 C HN 0.541 nan 8.230 nan 0.000 0.526 447 E N 1.103 121.261 120.200 -0.071 0.000 1.998 447 E HA -0.221 4.129 4.350 0.000 0.000 0.196 447 E C 2.102 178.673 176.600 -0.048 0.000 1.003 447 E CA 1.193 57.560 56.400 -0.055 0.000 0.829 447 E CB -0.383 29.284 29.700 -0.054 0.000 0.777 447 E HN 0.617 nan 8.360 nan 0.000 0.460 448 Q N 0.495 120.262 119.800 -0.055 0.000 2.439 448 Q HA -0.100 4.240 4.340 0.000 0.000 0.211 448 Q C -0.218 175.758 176.000 -0.039 0.000 0.978 448 Q CA 0.480 56.255 55.803 -0.047 0.000 0.897 448 Q CB -0.154 28.551 28.738 -0.055 0.000 0.956 448 Q HN 0.188 nan 8.270 nan 0.000 0.483 449 K N 0.371 120.744 120.400 -0.044 0.000 3.148 449 K HA -0.188 4.132 4.320 0.000 0.000 0.267 449 K C -0.938 175.651 176.600 -0.019 0.000 0.996 449 K CA 0.262 56.534 56.287 -0.025 0.000 0.737 449 K CB -1.958 30.541 32.500 -0.003 0.000 1.308 449 K HN 0.258 nan 8.250 nan 0.000 0.470 450 L N 0.775 121.975 121.223 -0.038 0.000 2.307 450 L HA 0.453 4.793 4.340 0.000 0.000 0.282 450 L C 0.507 177.378 176.870 0.003 0.000 1.051 450 L CA -0.864 53.959 54.840 -0.028 0.000 0.804 450 L CB 1.172 43.208 42.059 -0.038 0.000 1.197 450 L HN 0.063 nan 8.230 nan 0.000 0.431 451 R N 2.621 123.059 120.500 -0.102 0.000 2.873 451 R HA 0.588 4.929 4.340 0.000 0.000 0.264 451 R C -2.417 173.525 176.300 -0.598 0.000 1.026 451 R CA -2.174 53.700 56.100 -0.376 0.000 1.002 451 R CB 0.999 31.086 30.300 -0.354 0.000 1.174 451 R HN 0.222 nan 8.270 nan 0.000 0.488 452 P HA 0.045 nan 4.420 nan 0.000 0.270 452 P C -0.782 176.294 177.300 -0.373 0.000 1.221 452 P CA 0.054 62.508 63.100 -1.077 0.000 0.788 452 P CB 0.457 30.965 31.700 -1.987 0.000 0.904 453 N N 1.504 120.157 118.700 -0.078 0.000 2.479 453 N HA 0.190 4.930 4.740 0.000 0.000 0.285 453 N C -0.437 175.175 175.510 0.170 0.000 1.075 453 N CA -0.244 52.848 53.050 0.070 0.000 0.967 453 N CB 0.589 39.094 38.487 0.030 0.000 1.137 453 N HN 0.223 nan 8.380 nan 0.000 0.472 454 I N 3.750 124.343 120.570 0.038 0.000 2.291 454 I HA 0.240 4.410 4.170 0.000 0.000 0.292 454 I C -1.884 173.952 176.117 -0.467 0.000 1.064 454 I CA -2.067 59.120 61.300 -0.189 0.000 1.269 454 I CB 0.014 38.060 38.000 0.077 0.000 1.418 454 I HN 0.104 nan 8.210 nan 0.000 0.485 455 P HA 0.049 nan 4.420 nan 0.000 0.262 455 P C 0.743 177.771 177.300 -0.452 0.000 1.182 455 P CA 0.268 62.903 63.100 -0.775 0.000 0.761 455 P CB 0.619 31.642 31.700 -1.130 0.000 0.795 456 N N 2.385 120.957 118.700 -0.213 0.000 2.149 456 N HA -0.197 4.543 4.740 0.000 0.000 0.188 456 N C 1.670 177.167 175.510 -0.022 0.000 1.019 456 N CA 1.089 54.090 53.050 -0.082 0.000 0.857 456 N CB -0.282 38.173 38.487 -0.052 0.000 0.997 456 N HN 0.460 nan 8.380 nan 0.000 0.426 457 R N -0.830 119.652 120.500 -0.029 0.000 2.241 457 R HA -0.100 4.240 4.340 0.000 0.000 0.224 457 R C 0.931 177.369 176.300 0.230 0.000 1.101 457 R CA 0.907 57.053 56.100 0.077 0.000 0.995 457 R CB -0.556 29.791 30.300 0.078 0.000 0.870 457 R HN 0.257 nan 8.270 nan 0.000 0.463 458 W N 1.512 122.812 121.300 -0.000 0.000 2.525 458 W HA 0.019 4.679 4.660 0.000 0.000 0.259 458 W C 1.792 178.311 176.519 0.001 0.000 1.253 458 W CA 0.204 57.547 57.345 -0.003 0.000 1.262 458 W CB -0.322 29.140 29.460 0.004 0.000 1.122 458 W HN 0.190 nan 8.180 nan 0.000 0.607 459 Q N -0.379 119.551 119.800 0.215 0.000 2.435 459 Q HA -0.036 4.304 4.340 0.000 0.000 0.207 459 Q C 2.016 178.070 176.000 0.090 0.000 0.956 459 Q CA 0.790 56.672 55.803 0.130 0.000 0.917 459 Q CB -0.353 28.440 28.738 0.091 0.000 0.997 459 Q HN 0.185 nan 8.270 nan 0.000 0.497 460 S N 0.539 116.295 115.700 0.094 0.000 2.380 460 S HA -0.113 4.357 4.470 0.000 0.000 0.213 460 S C 1.183 175.809 174.600 0.043 0.000 1.037 460 S CA 0.678 58.914 58.200 0.060 0.000 1.034 460 S CB -0.388 62.848 63.200 0.060 0.000 1.022 460 S HN 0.603 nan 8.310 nan 0.000 0.418 461 C N 3.066 122.390 119.300 0.039 0.000 2.662 461 C HA 0.231 4.692 4.460 0.000 0.000 0.420 461 C C 1.994 176.981 174.990 -0.006 0.000 1.314 461 C CA -0.296 58.725 59.018 0.006 0.000 1.963 461 C CB 0.480 28.211 27.740 -0.015 0.000 2.686 461 C HN 0.707 nan 8.230 nan 0.000 0.609 462 E N 4.024 124.214 120.200 -0.017 0.000 2.051 462 E HA -0.072 4.279 4.350 0.000 0.000 0.192 462 E C 2.002 178.572 176.600 -0.049 0.000 0.991 462 E CA 2.384 58.771 56.400 -0.022 0.000 0.799 462 E CB -0.390 29.297 29.700 -0.022 0.000 0.748 462 E HN 0.852 nan 8.360 nan 0.000 0.449 463 A N 1.138 123.914 122.820 -0.074 0.000 1.859 463 A HA -0.197 4.123 4.320 0.000 0.000 0.217 463 A C 2.198 179.686 177.584 -0.160 0.000 1.198 463 A CA 1.889 53.857 52.037 -0.115 0.000 0.629 463 A CB -0.975 17.946 19.000 -0.132 0.000 0.830 463 A HN 0.385 nan 8.150 nan 0.000 0.446 464 L N -0.864 120.244 121.223 -0.190 0.000 2.127 464 L HA -0.148 4.192 4.340 0.000 0.000 0.211 464 L C 2.559 179.348 176.870 -0.135 0.000 1.089 464 L CA 2.074 56.734 54.840 -0.299 0.000 0.757 464 L CB -1.419 40.446 42.059 -0.323 0.000 0.899 464 L HN 0.464 nan 8.230 nan 0.000 0.434 465 R N -0.765 119.714 120.500 -0.036 0.000 2.081 465 R HA -0.110 4.230 4.340 0.000 0.000 0.235 465 R C 2.310 178.607 176.300 -0.005 0.000 1.131 465 R CA 1.049 57.163 56.100 0.023 0.000 0.960 465 R CB -0.045 30.271 30.300 0.026 0.000 0.856 465 R HN 0.158 nan 8.270 nan 0.000 0.436 466 V N 0.520 120.408 119.914 -0.045 0.000 2.307 466 V HA -0.280 3.840 4.120 0.000 0.000 0.245 466 V C 2.364 178.420 176.094 -0.064 0.000 1.045 466 V CA 1.496 63.768 62.300 -0.047 0.000 1.024 466 V CB -0.385 31.401 31.823 -0.062 0.000 0.651 466 V HN 0.321 nan 8.190 nan 0.000 0.449 467 M N 0.129 119.653 119.600 -0.126 0.000 2.106 467 M HA -0.202 4.278 4.480 0.000 0.000 0.259 467 M C 2.402 178.658 176.300 -0.073 0.000 1.068 467 M CA 2.387 57.593 55.300 -0.157 0.000 1.100 467 M CB -1.500 30.901 32.600 -0.332 0.000 1.351 467 M HN 0.436 nan 8.290 nan 0.000 0.404 468 A N -0.101 122.713 122.820 -0.011 0.000 1.877 468 A HA -0.209 4.111 4.320 0.000 0.000 0.216 468 A C 2.313 179.907 177.584 0.015 0.000 1.186 468 A CA 2.049 54.159 52.037 0.121 0.000 0.620 468 A CB -0.695 18.467 19.000 0.269 0.000 0.822 468 A HN 0.514 nan 8.150 nan 0.000 0.443 469 K N -0.298 120.104 120.400 0.004 0.000 2.103 469 K HA -0.111 4.209 4.320 0.000 0.000 0.207 469 K C 1.818 178.366 176.600 -0.087 0.000 1.048 469 K CA 1.486 57.759 56.287 -0.022 0.000 0.930 469 K CB -0.316 32.184 32.500 0.001 0.000 0.716 469 K HN 0.535 nan 8.250 nan 0.000 0.444 470 I N 0.902 121.425 120.570 -0.079 0.000 2.113 470 I HA -0.350 3.820 4.170 0.000 0.000 0.238 470 I C 2.483 178.434 176.117 -0.277 0.000 1.070 470 I CA 1.500 62.740 61.300 -0.100 0.000 1.332 470 I CB -0.278 37.743 38.000 0.035 0.000 1.044 470 I HN 0.254 nan 8.210 nan 0.000 0.402 471 M N -0.174 119.210 119.600 -0.359 0.000 2.088 471 M HA -0.292 4.188 4.480 0.000 0.000 0.256 471 M C 2.511 178.155 176.300 -1.094 0.000 1.071 471 M CA 1.815 56.573 55.300 -0.903 0.000 1.097 471 M CB -0.790 31.292 32.600 -0.864 0.000 1.315 471 M HN 0.202 nan 8.290 nan 0.000 0.406 472 R N 1.127 121.298 120.500 -0.549 0.000 2.096 472 R HA -0.191 4.149 4.340 0.000 0.000 0.240 472 R C 1.359 177.338 176.300 -0.534 0.000 1.139 472 R CA 1.982 57.898 56.100 -0.306 0.000 0.952 472 R CB -0.348 29.889 30.300 -0.104 0.000 0.854 472 R HN 0.496 nan 8.270 nan 0.000 0.436 473 E N -1.070 118.821 120.200 -0.514 0.000 2.512 473 E HA -0.065 4.285 4.350 0.000 0.000 0.195 473 E C 1.026 177.343 176.600 -0.472 0.000 1.083 473 E CA 0.111 56.145 56.400 -0.611 0.000 0.873 473 E CB 0.141 29.710 29.700 -0.218 0.000 0.897 473 E HN 0.383 nan 8.360 nan 0.000 0.514 474 C N -0.796 118.223 119.300 -0.469 0.000 3.392 474 C HA 0.139 4.599 4.460 0.000 0.000 0.301 474 C C 1.152 176.160 174.990 0.031 0.000 1.354 474 C CA -0.707 58.160 59.018 -0.251 0.000 1.732 474 C CB -0.357 27.159 27.740 -0.374 0.000 2.269 474 C HN 0.607 nan 8.230 nan 0.000 0.673 475 W N -0.042 121.183 121.300 -0.125 0.000 3.211 475 W HA 0.328 4.988 4.660 0.000 0.000 0.292 475 W C 0.647 177.254 176.519 0.146 0.000 1.268 475 W CA -1.229 56.159 57.345 0.072 0.000 1.702 475 W CB -1.220 28.243 29.460 0.005 0.000 1.092 475 W HN 0.351 nan 8.180 nan 0.000 0.643 476 Y N 0.795 121.277 120.300 0.302 0.000 2.993 476 Y HA -0.049 4.501 4.550 0.000 0.000 0.340 476 Y C 1.873 177.861 175.900 0.146 0.000 1.273 476 Y CA 0.265 58.474 58.100 0.182 0.000 1.545 476 Y CB 0.524 39.053 38.460 0.115 0.000 1.275 476 Y HN -0.087 nan 8.280 nan 0.000 0.617 477 A N 3.145 126.121 122.820 0.261 0.000 1.969 477 A HA -0.212 4.108 4.320 0.000 0.000 0.218 477 A C 1.031 178.658 177.584 0.073 0.000 1.169 477 A CA 1.049 53.153 52.037 0.111 0.000 0.635 477 A CB -0.450 18.587 19.000 0.061 0.000 0.810 477 A HN 0.860 nan 8.150 nan 0.000 0.445 478 N N 0.016 118.769 118.700 0.089 0.000 2.415 478 N HA 0.254 4.994 4.740 0.000 0.000 0.246 478 N C 1.217 176.775 175.510 0.081 0.000 1.078 478 N CA 0.297 53.372 53.050 0.042 0.000 0.942 478 N CB 0.692 39.176 38.487 -0.005 0.000 1.140 478 N HN 0.145 nan 8.380 nan 0.000 0.501 479 G N 3.059 111.888 108.800 0.049 0.000 2.503 479 G HA2 -0.345 3.615 3.960 0.000 0.000 0.221 479 G HA3 -0.345 3.615 3.960 0.000 0.000 0.221 479 G C 1.346 176.285 174.900 0.066 0.000 1.131 479 G CA 1.019 46.154 45.100 0.059 0.000 0.756 479 G HN 0.704 nan 8.290 nan 0.000 0.572 480 A N 0.586 123.426 122.820 0.035 0.000 2.125 480 A HA 0.371 4.691 4.320 0.000 0.000 0.219 480 A C 2.607 180.220 177.584 0.048 0.000 1.156 480 A CA 1.952 54.006 52.037 0.028 0.000 0.671 480 A CB -0.362 18.642 19.000 0.006 0.000 0.794 480 A HN 0.797 nan 8.150 nan 0.000 0.459 481 A N -0.532 122.332 122.820 0.073 0.000 2.132 481 A HA 0.184 4.504 4.320 0.000 0.000 0.213 481 A C 1.335 179.089 177.584 0.284 0.000 1.154 481 A CA -0.160 51.928 52.037 0.085 0.000 0.753 481 A CB -0.086 18.833 19.000 -0.134 0.000 0.826 481 A HN 0.512 nan 8.150 nan 0.000 0.469 482 R N -0.169 120.501 120.500 0.283 0.000 2.734 482 R HA 0.339 4.679 4.340 0.000 0.000 0.266 482 R C 0.105 176.483 176.300 0.131 0.000 1.044 482 R CA -0.263 55.970 56.100 0.222 0.000 1.128 482 R CB 0.253 30.646 30.300 0.156 0.000 1.010 482 R HN 0.370 nan 8.270 nan 0.000 0.461 483 L N 0.185 121.454 121.223 0.076 0.000 2.440 483 L HA 0.144 4.484 4.340 0.000 0.000 0.184 483 L C 0.944 177.844 176.870 0.050 0.000 1.111 483 L CA 0.193 55.063 54.840 0.051 0.000 0.910 483 L CB -0.080 41.986 42.059 0.011 0.000 1.455 483 L HN 0.747 nan 8.230 nan 0.000 0.523 484 T N -4.013 110.568 114.554 0.045 0.000 2.903 484 T HA 0.548 4.899 4.350 0.000 0.000 0.299 484 T C 0.407 175.132 174.700 0.042 0.000 1.093 484 T CA -0.297 61.840 62.100 0.063 0.000 1.002 484 T CB 1.749 70.660 68.868 0.072 0.000 1.127 484 T HN 0.567 nan 8.240 nan 0.000 0.488 485 A N 1.215 124.059 122.820 0.039 0.000 1.948 485 A HA -0.021 4.299 4.320 0.000 0.000 0.220 485 A C 2.087 179.684 177.584 0.020 0.000 1.177 485 A CA 1.545 53.572 52.037 -0.016 0.000 0.636 485 A CB -0.962 17.972 19.000 -0.110 0.000 0.815 485 A HN 0.763 nan 8.150 nan 0.000 0.449 486 L N -0.520 120.730 121.223 0.044 0.000 2.017 486 L HA -0.117 4.223 4.340 0.000 0.000 0.208 486 L C 2.436 179.332 176.870 0.045 0.000 1.073 486 L CA 2.406 57.275 54.840 0.050 0.000 0.745 486 L CB -0.842 41.252 42.059 0.059 0.000 0.894 486 L HN 0.443 nan 8.230 nan 0.000 0.432 487 R N -0.267 120.258 120.500 0.043 0.000 2.075 487 R HA -0.068 4.272 4.340 0.000 0.000 0.232 487 R C 2.215 178.538 176.300 0.038 0.000 1.126 487 R CA 1.638 57.761 56.100 0.038 0.000 0.963 487 R CB -0.602 29.721 30.300 0.038 0.000 0.858 487 R HN 0.450 nan 8.270 nan 0.000 0.435 488 I N 0.660 121.254 120.570 0.041 0.000 2.163 488 I HA -0.328 3.843 4.170 0.000 0.000 0.243 488 I C 2.467 178.625 176.117 0.068 0.000 1.085 488 I CA 1.667 63.005 61.300 0.062 0.000 1.347 488 I CB -0.446 37.602 38.000 0.079 0.000 1.044 488 I HN 0.269 nan 8.210 nan 0.000 0.408 489 K N 1.544 121.981 120.400 0.061 0.000 2.020 489 K HA -0.306 4.014 4.320 0.000 0.000 0.212 489 K C 2.212 178.834 176.600 0.036 0.000 1.050 489 K CA 2.111 58.430 56.287 0.052 0.000 0.929 489 K CB -0.131 32.400 32.500 0.051 0.000 0.714 489 K HN 0.111 nan 8.250 nan 0.000 0.443 490 K N -0.121 120.300 120.400 0.035 0.000 1.987 490 K HA -0.204 4.117 4.320 0.000 0.000 0.216 490 K C 2.214 178.824 176.600 0.018 0.000 1.051 490 K CA 2.378 58.681 56.287 0.026 0.000 0.942 490 K CB -0.617 31.899 32.500 0.028 0.000 0.722 490 K HN 0.292 nan 8.250 nan 0.000 0.444 491 T N 0.173 114.739 114.554 0.019 0.000 2.720 491 T HA -0.149 4.201 4.350 0.000 0.000 0.268 491 T C 1.784 176.482 174.700 -0.004 0.000 1.037 491 T CA 1.282 63.388 62.100 0.009 0.000 1.144 491 T CB -0.174 68.702 68.868 0.013 0.000 0.864 491 T HN 0.189 nan 8.240 nan 0.000 0.444 492 L N 1.128 122.351 121.223 -0.000 0.000 2.275 492 L HA 0.195 4.535 4.340 0.000 0.000 0.215 492 L C 2.776 179.627 176.870 -0.033 0.000 1.119 492 L CA 1.411 56.233 54.840 -0.031 0.000 0.790 492 L CB -1.105 40.938 42.059 -0.027 0.000 0.919 492 L HN 0.311 nan 8.230 nan 0.000 0.443 493 S N -1.426 114.267 115.700 -0.012 0.000 2.395 493 S HA -0.134 4.336 4.470 0.000 0.000 0.225 493 S C 1.824 176.415 174.600 -0.015 0.000 1.027 493 S CA 0.842 59.036 58.200 -0.011 0.000 0.965 493 S CB 0.090 63.292 63.200 0.004 0.000 0.812 493 S HN 0.585 nan 8.310 nan 0.000 0.482 494 Q N 0.321 120.113 119.800 -0.012 0.000 2.083 494 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 494 Q C 2.164 178.151 176.000 -0.022 0.000 0.969 494 Q CA 1.099 56.895 55.803 -0.013 0.000 0.838 494 Q CB -0.397 28.337 28.738 -0.007 0.000 0.900 494 Q HN 0.430 nan 8.270 nan 0.000 0.436 495 L N 0.863 122.067 121.223 -0.031 0.000 2.042 495 L HA -0.179 4.161 4.340 0.000 0.000 0.210 495 L C 2.349 179.190 176.870 -0.048 0.000 1.076 495 L CA 2.042 56.856 54.840 -0.044 0.000 0.749 495 L CB -0.960 41.062 42.059 -0.062 0.000 0.893 495 L HN 0.104 nan 8.230 nan 0.000 0.432 496 S N -1.289 114.382 115.700 -0.049 0.000 2.368 496 S HA -0.281 4.189 4.470 0.000 0.000 0.225 496 S C 2.024 176.603 174.600 -0.035 0.000 1.030 496 S CA 1.518 59.689 58.200 -0.048 0.000 0.999 496 S CB -0.294 62.879 63.200 -0.045 0.000 0.844 496 S HN 0.696 nan 8.310 nan 0.000 0.459 497 Q N 1.057 120.841 119.800 -0.027 0.000 2.030 497 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 497 Q C 1.866 177.853 176.000 -0.021 0.000 0.986 497 Q CA 1.957 57.749 55.803 -0.020 0.000 0.843 497 Q CB -0.450 28.280 28.738 -0.014 0.000 0.904 497 Q HN 0.636 nan 8.270 nan 0.000 0.420 498 Q N -0.549 119.238 119.800 -0.022 0.000 2.631 498 Q HA -0.147 4.194 4.340 0.000 0.000 0.220 498 Q C 0.440 176.425 176.000 -0.025 0.000 0.978 498 Q CA 0.991 56.781 55.803 -0.021 0.000 0.961 498 Q CB 0.118 28.842 28.738 -0.022 0.000 0.988 498 Q HN 0.495 nan 8.270 nan 0.000 0.567 499 E N -2.181 118.002 120.200 -0.027 0.000 3.706 499 E HA 0.288 4.638 4.350 0.000 0.000 0.266 499 E C 0.248 176.832 176.600 -0.027 0.000 1.251 499 E CA 0.188 56.571 56.400 -0.029 0.000 1.870 499 E CB 1.035 30.712 29.700 -0.038 0.000 1.842 499 E HN 0.195 nan 8.360 nan 0.000 0.862 500 G N 0.000 108.781 108.800 -0.031 0.000 5.446 500 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 500 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925