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 1ias_1_C 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 0.000 176.184 176.117 0.112 0.000 1.063 171 I CA 0.000 61.368 61.300 0.114 0.000 1.566 171 I CB 0.000 38.124 38.000 0.207 0.000 1.214 172 S N 3.011 118.766 115.700 0.092 0.000 2.707 172 S HA 0.587 5.057 4.470 0.000 0.000 0.276 172 S C -0.095 174.542 174.600 0.061 0.000 1.179 172 S CA -0.639 57.600 58.200 0.065 0.000 0.992 172 S CB 1.370 64.596 63.200 0.044 0.000 1.030 172 S HN 0.541 nan 8.310 nan 0.000 0.554 173 E N 0.080 120.298 120.200 0.030 0.000 2.459 173 E HA 0.401 4.751 4.350 0.000 0.000 0.264 173 E C 1.458 178.064 176.600 0.011 0.000 1.055 173 E CA 1.371 57.776 56.400 0.007 0.000 0.957 173 E CB -0.377 29.321 29.700 -0.004 0.000 0.952 173 E HN 1.097 nan 8.360 nan 0.000 0.448 174 G N 2.099 110.892 108.800 -0.011 0.000 2.302 174 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 174 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 174 G C 0.567 175.482 174.900 0.025 0.000 0.995 174 G CA 0.624 45.721 45.100 -0.005 0.000 0.622 174 G HN 0.578 nan 8.290 nan 0.000 0.538 175 T N 2.121 116.717 114.554 0.070 0.000 2.940 175 T HA 0.478 4.828 4.350 0.000 0.000 0.309 175 T C 0.800 175.624 174.700 0.206 0.000 1.056 175 T CA 1.038 63.227 62.100 0.148 0.000 1.137 175 T CB 1.109 70.112 68.868 0.224 0.000 0.976 175 T HN 1.028 nan 8.240 nan 0.000 0.547 176 T N 0.786 115.476 114.554 0.227 0.000 2.924 176 T HA 0.479 4.829 4.350 0.000 0.000 0.291 176 T C 1.102 176.023 174.700 0.368 0.000 1.045 176 T CA -1.050 61.220 62.100 0.284 0.000 1.015 176 T CB 1.267 70.213 68.868 0.129 0.000 1.103 176 T HN 0.221 nan 8.240 nan 0.000 0.496 177 L N 1.140 122.623 121.223 0.433 0.000 2.013 177 L HA -0.003 4.337 4.340 0.000 0.000 0.212 177 L C 2.449 179.385 176.870 0.110 0.000 1.073 177 L CA 2.029 57.003 54.840 0.224 0.000 0.753 177 L CB -1.044 41.153 42.059 0.230 0.000 0.890 177 L HN 0.783 nan 8.230 nan 0.000 0.432 178 K N 0.063 120.531 120.400 0.114 0.000 2.059 178 K HA -0.210 4.110 4.320 0.000 0.000 0.212 178 K C 1.904 178.568 176.600 0.106 0.000 1.050 178 K CA 1.967 58.309 56.287 0.091 0.000 0.927 178 K CB -0.623 31.919 32.500 0.069 0.000 0.714 178 K HN 0.460 nan 8.250 nan 0.000 0.447 179 D N 0.210 120.666 120.400 0.093 0.000 2.116 179 D HA -0.191 4.449 4.640 0.000 0.000 0.193 179 D C 1.983 178.352 176.300 0.115 0.000 0.998 179 D CA 1.278 55.332 54.000 0.090 0.000 0.836 179 D CB -0.177 40.667 40.800 0.073 0.000 0.951 179 D HN 0.141 nan 8.370 nan 0.000 0.449 180 L N 0.707 121.970 121.223 0.067 0.000 1.970 180 L HA -0.191 4.149 4.340 0.000 0.000 0.212 180 L C 2.734 179.618 176.870 0.024 0.000 1.071 180 L CA 0.952 55.799 54.840 0.011 0.000 0.751 180 L CB -0.496 41.505 42.059 -0.097 0.000 0.889 180 L HN 0.019 nan 8.230 nan 0.000 0.432 181 I N -1.235 119.348 120.570 0.022 0.000 2.118 181 I HA -0.401 3.769 4.170 0.000 0.000 0.241 181 I C 2.613 178.761 176.117 0.052 0.000 1.070 181 I CA 1.838 63.150 61.300 0.019 0.000 1.327 181 I CB -0.540 37.474 38.000 0.023 0.000 1.034 181 I HN 0.204 nan 8.210 nan 0.000 0.405 182 Y N 1.942 122.238 120.300 -0.006 0.000 2.151 182 Y HA -0.367 4.183 4.550 0.000 0.000 0.284 182 Y C 2.314 178.213 175.900 -0.001 0.000 1.166 182 Y CA 2.040 60.140 58.100 -0.000 0.000 1.163 182 Y CB -0.302 38.161 38.460 0.005 0.000 0.974 182 Y HN 0.230 nan 8.280 nan 0.000 0.511 183 D N 0.155 120.658 120.400 0.170 0.000 2.097 183 D HA -0.219 4.421 4.640 0.000 0.000 0.195 183 D C 2.320 178.603 176.300 -0.028 0.000 0.989 183 D CA 2.093 56.144 54.000 0.086 0.000 0.827 183 D CB -0.434 40.431 40.800 0.109 0.000 0.966 183 D HN 0.645 nan 8.370 nan 0.000 0.456 184 M N -0.119 119.465 119.600 -0.026 0.000 2.132 184 M HA -0.072 4.408 4.480 0.000 0.000 0.263 184 M C 2.083 178.343 176.300 -0.068 0.000 1.065 184 M CA 1.390 56.670 55.300 -0.035 0.000 1.122 184 M CB -0.924 31.665 32.600 -0.019 0.000 1.365 184 M HN -0.275 nan 8.290 nan 0.000 0.411 185 T N 0.508 114.999 114.554 -0.104 0.000 2.652 185 T HA -0.163 4.187 4.350 0.000 0.000 0.267 185 T C 1.894 176.479 174.700 -0.193 0.000 1.039 185 T CA 2.404 64.422 62.100 -0.138 0.000 1.153 185 T CB -0.545 68.222 68.868 -0.168 0.000 0.863 185 T HN 0.556 nan 8.240 nan 0.000 0.428 186 T N 1.389 115.743 114.554 -0.333 0.000 3.118 186 T HA 0.084 4.435 4.350 0.000 0.000 0.260 186 T C 0.913 175.516 174.700 -0.162 0.000 1.139 186 T CA 0.064 61.959 62.100 -0.342 0.000 1.085 186 T CB -0.375 68.091 68.868 -0.669 0.000 0.934 186 T HN 0.253 nan 8.240 nan 0.000 0.518 187 S N 0.392 116.025 115.700 -0.111 0.000 2.466 187 S HA 0.332 4.802 4.470 0.000 0.000 0.286 187 S C 1.719 176.295 174.600 -0.040 0.000 1.221 187 S CA -0.031 58.138 58.200 -0.051 0.000 1.091 187 S CB 0.363 63.544 63.200 -0.032 0.000 0.956 187 S HN 0.535 nan 8.310 nan 0.000 0.501 188 G N 3.681 112.464 108.800 -0.028 0.000 2.469 188 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 188 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 188 G C 0.669 175.561 174.900 -0.012 0.000 1.150 188 G CA 0.829 45.917 45.100 -0.019 0.000 0.763 188 G HN 0.976 nan 8.290 nan 0.000 0.561 189 S N 0.676 116.371 115.700 -0.009 0.000 2.430 189 S HA 0.447 4.917 4.470 0.000 0.000 0.282 189 S C 0.990 175.587 174.600 -0.006 0.000 1.186 189 S CA -0.087 58.110 58.200 -0.005 0.000 1.060 189 S CB 1.376 64.574 63.200 -0.003 0.000 0.966 189 S HN 0.465 nan 8.310 nan 0.000 0.501 190 G N 3.275 112.073 108.800 -0.002 0.000 3.022 190 G HA2 0.228 4.188 3.960 0.000 0.000 0.246 190 G HA3 0.228 4.188 3.960 0.000 0.000 0.246 190 G C -0.007 174.895 174.900 0.004 0.000 0.859 190 G CA -0.367 44.734 45.100 0.002 0.000 1.941 190 G HN 0.647 nan 8.290 nan 0.000 0.589 191 S N -1.265 114.436 115.700 0.002 0.000 2.578 191 S HA 0.756 5.226 4.470 0.000 0.000 0.301 191 S C 0.868 175.475 174.600 0.012 0.000 1.091 191 S CA -0.158 58.045 58.200 0.006 0.000 1.032 191 S CB 1.896 65.098 63.200 0.003 0.000 1.064 191 S HN 0.525 nan 8.310 nan 0.000 0.508 192 G N 0.647 109.462 108.800 0.025 0.000 2.543 192 G HA2 0.578 4.538 3.960 0.000 0.000 0.267 192 G HA3 0.578 4.538 3.960 0.000 0.000 0.267 192 G C -0.454 174.458 174.900 0.021 0.000 1.406 192 G CA -0.852 44.272 45.100 0.040 0.000 1.048 192 G HN 0.619 nan 8.290 nan 0.000 0.548 193 L N 0.772 122.003 121.223 0.012 0.000 2.452 193 L HA 0.231 4.571 4.340 0.000 0.000 0.267 193 L C -1.972 174.899 176.870 0.001 0.000 1.188 193 L CA -1.321 53.512 54.840 -0.013 0.000 0.821 193 L CB 0.500 42.525 42.059 -0.057 0.000 1.102 193 L HN 0.218 nan 8.230 nan 0.000 0.470 194 P HA 0.068 nan 4.420 nan 0.000 0.271 194 P C 0.424 177.727 177.300 0.004 0.000 1.216 194 P CA -0.435 62.666 63.100 0.002 0.000 0.771 194 P CB 0.661 32.361 31.700 0.000 0.000 0.864 195 L N 3.135 124.367 121.223 0.015 0.000 2.051 195 L HA -0.228 4.112 4.340 0.000 0.000 0.214 195 L C 2.139 179.018 176.870 0.014 0.000 1.076 195 L CA 1.826 56.681 54.840 0.024 0.000 0.758 195 L CB -1.381 40.698 42.059 0.033 0.000 0.890 195 L HN 0.417 nan 8.230 nan 0.000 0.433 196 L N -1.220 120.009 121.223 0.009 0.000 2.079 196 L HA -0.164 4.176 4.340 0.000 0.000 0.210 196 L C 2.322 179.189 176.870 -0.006 0.000 1.081 196 L CA 1.525 56.368 54.840 0.005 0.000 0.752 196 L CB -0.384 41.680 42.059 0.008 0.000 0.896 196 L HN 0.055 nan 8.230 nan 0.000 0.433 197 V N -0.688 119.215 119.914 -0.018 0.000 2.379 197 V HA -0.271 3.849 4.120 0.000 0.000 0.245 197 V C 2.509 178.553 176.094 -0.083 0.000 1.044 197 V CA 1.828 64.100 62.300 -0.047 0.000 1.036 197 V CB -0.724 31.063 31.823 -0.060 0.000 0.664 197 V HN 0.526 nan 8.190 nan 0.000 0.453 198 Q N -0.050 119.711 119.800 -0.065 0.000 2.061 198 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 198 Q C 2.438 178.409 176.000 -0.049 0.000 0.984 198 Q CA 2.169 57.928 55.803 -0.073 0.000 0.846 198 Q CB -0.307 28.423 28.738 -0.014 0.000 0.902 198 Q HN 0.522 nan 8.270 nan 0.000 0.421 199 R N 0.440 120.930 120.500 -0.017 0.000 2.094 199 R HA -0.144 4.196 4.340 0.000 0.000 0.239 199 R C 2.175 178.462 176.300 -0.023 0.000 1.137 199 R CA 2.305 58.395 56.100 -0.016 0.000 0.943 199 R CB -0.750 29.546 30.300 -0.006 0.000 0.850 199 R HN 0.149 nan 8.270 nan 0.000 0.433 200 T N 0.983 115.532 114.554 -0.010 0.000 2.720 200 T HA -0.123 4.227 4.350 0.000 0.000 0.268 200 T C 1.832 176.569 174.700 0.063 0.000 1.037 200 T CA 1.766 63.885 62.100 0.032 0.000 1.144 200 T CB -0.240 68.658 68.868 0.051 0.000 0.864 200 T HN 0.189 nan 8.240 nan 0.000 0.444 201 I N 1.320 121.851 120.570 -0.064 0.000 2.099 201 I HA -0.218 3.952 4.170 0.000 0.000 0.239 201 I C 3.000 179.125 176.117 0.012 0.000 1.066 201 I CA 1.261 62.432 61.300 -0.215 0.000 1.324 201 I CB -0.718 36.969 38.000 -0.521 0.000 1.037 201 I HN 0.204 nan 8.210 nan 0.000 0.401 202 A N 1.168 123.990 122.820 0.003 0.000 1.869 202 A HA -0.256 4.064 4.320 0.000 0.000 0.218 202 A C 2.234 179.829 177.584 0.020 0.000 1.203 202 A CA 1.939 54.028 52.037 0.087 0.000 0.638 202 A CB -0.836 18.175 19.000 0.019 0.000 0.831 202 A HN 0.403 nan 8.150 nan 0.000 0.450 203 R N -1.240 119.222 120.500 -0.064 0.000 2.343 203 R HA 0.050 4.390 4.340 0.000 0.000 0.202 203 R C 0.741 177.055 176.300 0.024 0.000 1.023 203 R CA 0.965 57.005 56.100 -0.100 0.000 1.084 203 R CB -0.278 29.957 30.300 -0.109 0.000 0.956 203 R HN 0.459 nan 8.270 nan 0.000 0.478 204 T N -0.237 114.404 114.554 0.146 0.000 3.087 204 T HA 0.304 4.655 4.350 0.000 0.000 0.283 204 T C 0.461 175.317 174.700 0.260 0.000 0.956 204 T CA -0.306 61.912 62.100 0.197 0.000 0.894 204 T CB 0.394 69.425 68.868 0.272 0.000 1.160 204 T HN -0.010 nan 8.240 nan 0.000 0.532 205 I N 1.612 122.384 120.570 0.337 0.000 2.882 205 I HA 0.231 4.401 4.170 0.000 0.000 0.286 205 I C -0.298 175.944 176.117 0.208 0.000 1.139 205 I CA -0.227 61.278 61.300 0.341 0.000 1.379 205 I CB 1.198 39.427 38.000 0.381 0.000 1.410 205 I HN -0.158 nan 8.210 nan 0.000 0.594 206 V N 6.301 126.298 119.914 0.138 0.000 2.380 206 V HA 0.284 4.405 4.120 0.000 0.000 0.286 206 V C 0.062 176.198 176.094 0.069 0.000 1.015 206 V CA -0.636 61.713 62.300 0.083 0.000 0.834 206 V CB 1.325 33.167 31.823 0.032 0.000 1.009 206 V HN 0.417 nan 8.190 nan 0.000 0.428 207 L N 4.355 125.614 121.223 0.060 0.000 2.456 207 L HA 0.214 4.554 4.340 0.000 0.000 0.272 207 L C 1.152 178.094 176.870 0.120 0.000 1.189 207 L CA -0.029 54.844 54.840 0.056 0.000 0.846 207 L CB 0.646 42.655 42.059 -0.083 0.000 1.111 207 L HN 0.666 nan 8.230 nan 0.000 0.475 208 Q N 2.207 122.103 119.800 0.160 0.000 2.205 208 Q HA 0.144 4.484 4.340 0.000 0.000 0.193 208 Q C -0.176 175.953 176.000 0.215 0.000 0.995 208 Q CA 0.755 56.633 55.803 0.125 0.000 0.842 208 Q CB 0.292 29.051 28.738 0.034 0.000 0.941 208 Q HN 0.769 nan 8.270 nan 0.000 0.515 209 E N -1.104 119.217 120.200 0.201 0.000 2.437 209 E HA 0.400 4.750 4.350 0.000 0.000 0.280 209 E C -1.180 175.221 176.600 -0.331 0.000 1.044 209 E CA -0.647 55.772 56.400 0.032 0.000 0.826 209 E CB 0.694 30.369 29.700 -0.041 0.000 1.358 209 E HN -0.007 nan 8.360 nan 0.000 0.459 210 S N -0.447 114.700 115.700 -0.922 0.000 2.579 210 S HA 0.302 4.772 4.470 0.000 0.000 0.275 210 S C 0.508 174.843 174.600 -0.442 0.000 1.345 210 S CA -0.201 57.334 58.200 -1.110 0.000 1.031 210 S CB -0.005 62.547 63.200 -1.080 0.000 0.892 210 S HN 0.550 nan 8.310 nan 0.000 0.529 211 I N 2.101 122.483 120.570 -0.312 0.000 4.433 211 I HA 0.378 4.548 4.170 0.000 0.000 0.322 211 I C 0.968 177.056 176.117 -0.048 0.000 1.284 211 I CA 0.080 61.327 61.300 -0.088 0.000 1.269 211 I CB 0.808 38.831 38.000 0.038 0.000 1.219 211 I HN 0.743 nan 8.210 nan 0.000 0.436 212 G N 0.818 109.576 108.800 -0.070 0.000 2.368 212 G HA2 0.386 4.346 3.960 0.000 0.000 0.293 212 G HA3 0.386 4.346 3.960 0.000 0.000 0.293 212 G C -1.557 173.353 174.900 0.016 0.000 1.467 212 G CA -0.606 44.492 45.100 -0.002 0.000 0.804 212 G HN -0.176 nan 8.290 nan 0.000 0.535 213 K N -1.131 119.264 120.400 -0.008 0.000 2.208 213 K HA 0.909 5.229 4.320 0.000 0.000 0.240 213 K C 0.015 176.434 176.600 -0.301 0.000 1.088 213 K CA -0.408 55.800 56.287 -0.132 0.000 0.902 213 K CB 2.281 34.690 32.500 -0.152 0.000 1.355 213 K HN 1.420 nan 8.250 nan 0.000 0.526 214 G N -0.387 107.993 108.800 -0.700 0.000 2.324 214 G HA2 0.011 3.971 3.960 0.000 0.000 0.293 214 G HA3 0.011 3.971 3.960 0.000 0.000 0.293 214 G C -0.131 174.255 174.900 -0.856 0.000 1.297 214 G CA -0.564 44.034 45.100 -0.838 0.000 0.853 214 G HN 0.568 nan 8.290 nan 0.000 0.535 215 R N -0.727 119.487 120.500 -0.477 0.000 2.091 215 R HA -0.066 4.274 4.340 0.000 0.000 0.238 215 R C 2.385 178.558 176.300 -0.212 0.000 1.136 215 R CA 2.509 58.484 56.100 -0.208 0.000 0.959 215 R CB -0.942 29.364 30.300 0.010 0.000 0.856 215 R HN 0.668 nan 8.270 nan 0.000 0.437 216 F N 0.471 120.433 119.950 0.020 0.000 2.046 216 F HA 0.178 4.705 4.527 0.000 0.000 0.297 216 F C 1.459 177.207 175.800 -0.088 0.000 1.123 216 F CA 1.110 59.094 58.000 -0.026 0.000 1.199 216 F CB -0.892 37.943 39.000 -0.274 0.000 0.972 216 F HN 0.322 nan 8.300 nan 0.000 0.474 217 G N -1.009 107.507 108.800 -0.472 0.000 2.570 217 G HA2 0.312 4.273 3.960 0.000 0.000 0.072 217 G HA3 0.312 4.273 3.960 0.000 0.000 0.072 217 G C -1.423 173.403 174.900 -0.123 0.000 1.030 217 G CA -0.344 44.682 45.100 -0.123 0.000 1.277 217 G HN 0.289 nan 8.290 nan 0.000 0.559 218 E N -0.920 119.411 120.200 0.220 0.000 2.367 218 E HA 0.605 4.955 4.350 0.000 0.000 0.273 218 E C -1.441 175.396 176.600 0.395 0.000 0.903 218 E CA -0.683 55.886 56.400 0.282 0.000 0.764 218 E CB 3.336 33.226 29.700 0.316 0.000 1.252 218 E HN 0.238 nan 8.360 nan 0.000 0.446 219 V N 2.209 122.285 119.914 0.271 0.000 2.459 219 V HA 0.424 4.544 4.120 0.000 0.000 0.295 219 V C -1.095 175.076 176.094 0.128 0.000 1.029 219 V CA -0.588 61.839 62.300 0.212 0.000 0.874 219 V CB 0.752 32.657 31.823 0.137 0.000 0.985 219 V HN 0.580 nan 8.190 nan 0.000 0.438 220 W N 2.811 124.079 121.300 -0.053 0.000 2.799 220 W HA 0.670 5.330 4.660 0.000 0.000 0.349 220 W C 0.094 176.583 176.519 -0.049 0.000 1.100 220 W CA -0.923 56.386 57.345 -0.060 0.000 1.174 220 W CB 1.312 30.690 29.460 -0.136 0.000 1.427 220 W HN 0.359 nan 8.180 nan 0.000 0.547 221 R N 1.493 122.091 120.500 0.163 0.000 2.229 221 R HA 0.699 5.039 4.340 0.000 0.000 0.328 221 R C -0.095 176.195 176.300 -0.017 0.000 1.009 221 R CA -0.162 55.924 56.100 -0.023 0.000 0.864 221 R CB 0.382 30.598 30.300 -0.140 0.000 1.085 221 R HN 0.719 nan 8.270 nan 0.000 0.453 222 G N 2.757 111.515 108.800 -0.070 0.000 2.658 222 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 222 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 222 G C -1.437 173.439 174.900 -0.040 0.000 1.320 222 G CA -0.724 44.365 45.100 -0.020 0.000 0.933 222 G HN 0.474 nan 8.290 nan 0.000 0.476 223 K N -0.580 119.830 120.400 0.016 0.000 2.378 223 K HA 0.352 4.672 4.320 0.000 0.000 0.252 223 K C -1.947 174.723 176.600 0.117 0.000 0.931 223 K CA -0.611 55.695 56.287 0.031 0.000 0.794 223 K CB 3.008 35.496 32.500 -0.020 0.000 1.181 223 K HN 0.473 nan 8.250 nan 0.000 0.425 224 W N 4.028 125.316 121.300 -0.020 0.000 2.336 224 W HA 0.292 4.952 4.660 0.000 0.000 0.315 224 W C -0.329 176.185 176.519 -0.009 0.000 1.016 224 W CA -0.496 56.846 57.345 -0.005 0.000 1.318 224 W CB 0.638 30.096 29.460 -0.003 0.000 1.247 224 W HN 0.673 nan 8.180 nan 0.000 0.414 225 R N 4.835 124.926 120.500 -0.681 0.000 3.333 225 R HA -0.233 4.107 4.340 0.000 0.000 0.256 225 R C 1.131 177.265 176.300 -0.278 0.000 1.010 225 R CA 1.238 56.969 56.100 -0.615 0.000 0.680 225 R CB -1.519 28.158 30.300 -1.038 0.000 1.102 225 R HN 1.265 nan 8.270 nan 0.000 0.440 226 G N -0.551 108.152 108.800 -0.161 0.000 2.640 226 G HA2 -0.378 3.582 3.960 0.000 0.000 0.226 226 G HA3 -0.378 3.582 3.960 0.000 0.000 0.226 226 G C 0.088 174.967 174.900 -0.034 0.000 1.222 226 G CA 0.433 45.482 45.100 -0.084 0.000 0.729 226 G HN 0.493 nan 8.290 nan 0.000 0.516 227 E N 2.119 122.323 120.200 0.006 0.000 2.384 227 E HA 0.413 4.763 4.350 0.000 0.000 0.266 227 E C 0.329 176.956 176.600 0.044 0.000 1.012 227 E CA 0.041 56.472 56.400 0.052 0.000 0.901 227 E CB 0.603 30.375 29.700 0.120 0.000 0.967 227 E HN 0.592 nan 8.360 nan 0.000 0.435 228 E N 1.096 121.295 120.200 -0.001 0.000 2.390 228 E HA 0.333 4.683 4.350 0.000 0.000 0.261 228 E C -0.798 175.783 176.600 -0.032 0.000 1.076 228 E CA -0.212 56.131 56.400 -0.095 0.000 0.905 228 E CB 1.488 31.056 29.700 -0.219 0.000 0.984 228 E HN 0.066 nan 8.360 nan 0.000 0.427 229 V N 0.573 120.434 119.914 -0.088 0.000 3.225 229 V HA 0.523 4.643 4.120 0.000 0.000 0.293 229 V C -1.651 174.448 176.094 0.008 0.000 1.405 229 V CA -0.581 61.723 62.300 0.006 0.000 1.038 229 V CB 2.211 34.050 31.823 0.026 0.000 1.123 229 V HN 0.769 nan 8.190 nan 0.000 0.447 230 A N 3.507 126.371 122.820 0.072 0.000 2.305 230 A HA 0.851 5.171 4.320 0.000 0.000 0.322 230 A C -1.070 176.527 177.584 0.021 0.000 1.187 230 A CA -0.448 51.650 52.037 0.101 0.000 0.825 230 A CB 1.444 20.535 19.000 0.150 0.000 1.164 230 A HN 1.028 nan 8.150 nan 0.000 0.498 231 V N 3.104 123.022 119.914 0.006 0.000 2.407 231 V HA 0.335 4.455 4.120 0.000 0.000 0.291 231 V C 0.059 176.105 176.094 -0.080 0.000 1.018 231 V CA -0.664 61.570 62.300 -0.110 0.000 0.842 231 V CB 1.484 33.085 31.823 -0.371 0.000 0.996 231 V HN 0.900 nan 8.190 nan 0.000 0.426 232 K N 5.852 126.236 120.400 -0.026 0.000 2.268 232 K HA 0.541 4.861 4.320 0.000 0.000 0.276 232 K C -0.830 175.794 176.600 0.039 0.000 1.080 232 K CA -0.433 55.848 56.287 -0.010 0.000 0.910 232 K CB 0.591 33.040 32.500 -0.086 0.000 1.163 232 K HN 0.653 nan 8.250 nan 0.000 0.465 233 I N 5.891 126.448 120.570 -0.022 0.000 2.297 233 I HA 0.196 4.366 4.170 0.000 0.000 0.291 233 I C -0.329 175.931 176.117 0.239 0.000 1.033 233 I CA -0.755 60.566 61.300 0.034 0.000 1.253 233 I CB 0.335 38.206 38.000 -0.214 0.000 1.396 233 I HN 0.404 nan 8.210 nan 0.000 0.476 234 F N 3.270 123.371 119.950 0.252 0.000 2.370 234 F HA 0.275 4.802 4.527 0.000 0.000 0.324 234 F C 1.047 176.949 175.800 0.171 0.000 1.116 234 F CA -0.324 57.834 58.000 0.263 0.000 1.123 234 F CB 0.835 40.007 39.000 0.286 0.000 1.238 234 F HN 0.332 nan 8.300 nan 0.000 0.536 235 S N 0.460 116.365 115.700 0.341 0.000 2.537 235 S HA 0.104 4.574 4.470 0.000 0.000 0.275 235 S C 1.070 175.767 174.600 0.161 0.000 1.272 235 S CA -0.670 57.645 58.200 0.191 0.000 1.050 235 S CB 1.361 64.637 63.200 0.126 0.000 0.961 235 S HN 0.667 nan 8.310 nan 0.000 0.496 236 S N 2.203 117.946 115.700 0.071 0.000 2.389 236 S HA -0.244 4.226 4.470 0.000 0.000 0.231 236 S C 1.843 176.461 174.600 0.031 0.000 1.052 236 S CA 1.498 59.707 58.200 0.015 0.000 1.053 236 S CB -0.302 62.861 63.200 -0.062 0.000 0.886 236 S HN 0.721 nan 8.310 nan 0.000 0.456 237 R N 0.949 121.469 120.500 0.034 0.000 2.339 237 R HA -0.007 4.333 4.340 0.000 0.000 0.199 237 R C 0.340 176.701 176.300 0.101 0.000 1.018 237 R CA 0.748 56.874 56.100 0.044 0.000 1.036 237 R CB 0.092 30.405 30.300 0.021 0.000 0.899 237 R HN 0.206 nan 8.270 nan 0.000 0.473 238 E N 0.511 120.812 120.200 0.169 0.000 2.585 238 E HA -0.045 4.305 4.350 0.000 0.000 0.206 238 E C 0.688 177.464 176.600 0.294 0.000 1.007 238 E CA 0.028 56.586 56.400 0.264 0.000 1.028 238 E CB 0.757 30.686 29.700 0.382 0.000 1.087 238 E HN 0.558 nan 8.360 nan 0.000 0.455 239 E N 0.708 121.021 120.200 0.189 0.000 2.171 239 E HA -0.248 4.102 4.350 0.000 0.000 0.197 239 E C 1.947 178.714 176.600 0.280 0.000 0.997 239 E CA 0.867 57.381 56.400 0.190 0.000 0.810 239 E CB -0.133 29.630 29.700 0.106 0.000 0.738 239 E HN 0.039 nan 8.360 nan 0.000 0.467 240 R N 0.830 121.459 120.500 0.214 0.000 2.096 240 R HA -0.100 4.240 4.340 0.000 0.000 0.235 240 R C 2.244 178.686 176.300 0.237 0.000 1.127 240 R CA 1.770 57.993 56.100 0.205 0.000 0.968 240 R CB -0.048 30.336 30.300 0.140 0.000 0.861 240 R HN 0.193 nan 8.270 nan 0.000 0.440 241 S N -0.055 115.805 115.700 0.268 0.000 2.368 241 S HA -0.175 4.295 4.470 0.000 0.000 0.224 241 S C 1.229 175.935 174.600 0.177 0.000 1.029 241 S CA 1.162 59.549 58.200 0.312 0.000 0.988 241 S CB -0.535 62.993 63.200 0.546 0.000 0.838 241 S HN 0.567 nan 8.310 nan 0.000 0.462 242 W N 2.068 123.151 121.300 -0.362 0.000 2.332 242 W HA -0.202 4.458 4.660 0.000 0.000 0.321 242 W C 1.928 178.275 176.519 -0.286 0.000 1.219 242 W CA 1.344 58.113 57.345 -0.959 0.000 1.277 242 W CB -0.852 27.963 29.460 -1.075 0.000 1.161 242 W HN 0.234 nan 8.180 nan 0.000 0.476 243 F N 1.629 121.409 119.950 -0.284 0.000 2.069 243 F HA -0.210 4.317 4.527 0.000 0.000 0.298 243 F C 2.770 178.356 175.800 -0.357 0.000 1.113 243 F CA 2.696 60.402 58.000 -0.490 0.000 1.214 243 F CB -0.851 38.099 39.000 -0.084 0.000 0.978 243 F HN -0.245 nan 8.300 nan 0.000 0.474 244 R N 0.763 121.265 120.500 0.004 0.000 2.112 244 R HA -0.275 4.065 4.340 0.000 0.000 0.242 244 R C 2.313 178.477 176.300 -0.227 0.000 1.137 244 R CA 2.317 58.387 56.100 -0.049 0.000 0.944 244 R CB -0.963 29.379 30.300 0.070 0.000 0.857 244 R HN 0.570 nan 8.270 nan 0.000 0.435 245 E N -0.610 119.482 120.200 -0.180 0.000 2.051 245 E HA -0.137 4.213 4.350 0.000 0.000 0.192 245 E C 1.817 178.276 176.600 -0.236 0.000 0.991 245 E CA 1.316 57.632 56.400 -0.139 0.000 0.799 245 E CB -0.141 29.593 29.700 0.057 0.000 0.748 245 E HN 0.386 nan 8.360 nan 0.000 0.449 246 A N 0.894 123.440 122.820 -0.456 0.000 1.902 246 A HA -0.241 4.079 4.320 0.000 0.000 0.217 246 A C 2.074 179.271 177.584 -0.646 0.000 1.181 246 A CA 1.841 53.515 52.037 -0.605 0.000 0.623 246 A CB -0.707 17.800 19.000 -0.821 0.000 0.818 246 A HN 0.413 nan 8.150 nan 0.000 0.443 247 E N 0.424 120.169 120.200 -0.758 0.000 2.038 247 E HA -0.190 4.160 4.350 0.000 0.000 0.195 247 E C 1.679 178.033 176.600 -0.411 0.000 1.000 247 E CA 1.831 57.824 56.400 -0.679 0.000 0.803 247 E CB -0.469 28.731 29.700 -0.833 0.000 0.750 247 E HN 0.607 nan 8.360 nan 0.000 0.448 248 I N -0.392 119.965 120.570 -0.356 0.000 2.226 248 I HA -0.285 3.885 4.170 0.000 0.000 0.245 248 I C 1.945 177.876 176.117 -0.310 0.000 1.100 248 I CA 1.300 62.421 61.300 -0.297 0.000 1.374 248 I CB -0.303 37.514 38.000 -0.305 0.000 1.057 248 I HN 0.224 nan 8.210 nan 0.000 0.413 249 Y N 0.978 121.030 120.300 -0.414 0.000 2.070 249 Y HA -0.305 4.245 4.550 0.000 0.000 0.279 249 Y C 2.873 178.512 175.900 -0.435 0.000 1.134 249 Y CA 1.605 59.419 58.100 -0.476 0.000 1.113 249 Y CB -0.329 37.589 38.460 -0.903 0.000 0.981 249 Y HN 0.124 nan 8.280 nan 0.000 0.487 250 Q N -0.573 119.010 119.800 -0.361 0.000 1.975 250 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 250 Q C 2.252 178.161 176.000 -0.152 0.000 0.990 250 Q CA 2.401 58.056 55.803 -0.246 0.000 0.845 250 Q CB -0.770 27.808 28.738 -0.267 0.000 0.913 250 Q HN 0.561 nan 8.270 nan 0.000 0.420 251 T N -1.671 112.779 114.554 -0.173 0.000 2.918 251 T HA -0.088 4.262 4.350 0.000 0.000 0.271 251 T C 1.696 176.342 174.700 -0.090 0.000 1.104 251 T CA 1.230 63.258 62.100 -0.120 0.000 1.114 251 T CB -0.163 68.629 68.868 -0.127 0.000 0.855 251 T HN 0.057 nan 8.240 nan 0.000 0.518 252 V N 0.889 120.748 119.914 -0.092 0.000 3.661 252 V HA 0.345 4.465 4.120 0.000 0.000 0.271 252 V C 1.600 177.684 176.094 -0.017 0.000 1.315 252 V CA 0.760 63.026 62.300 -0.058 0.000 1.072 252 V CB 0.144 31.923 31.823 -0.074 0.000 0.830 252 V HN 0.691 nan 8.190 nan 0.000 0.443 253 M N -0.845 118.751 119.600 -0.008 0.000 2.920 253 M HA -0.212 4.268 4.480 0.000 0.000 0.186 253 M C 0.047 176.391 176.300 0.074 0.000 0.634 253 M CA 0.688 56.006 55.300 0.031 0.000 0.709 253 M CB -1.620 30.996 32.600 0.026 0.000 2.552 253 M HN 0.385 nan 8.290 nan 0.000 0.289 254 L N 4.039 125.304 121.223 0.070 0.000 2.949 254 L HA -0.024 4.316 4.340 0.000 0.000 0.293 254 L C 0.038 176.997 176.870 0.149 0.000 1.021 254 L CA 1.519 56.424 54.840 0.108 0.000 1.064 254 L CB -0.216 41.848 42.059 0.009 0.000 1.524 254 L HN 0.279 nan 8.230 nan 0.000 0.435 255 R N 3.928 124.496 120.500 0.114 0.000 2.502 255 R HA 0.456 4.796 4.340 0.000 0.000 0.300 255 R C -1.419 174.889 176.300 0.013 0.000 0.984 255 R CA -0.947 55.205 56.100 0.087 0.000 0.882 255 R CB 1.646 31.983 30.300 0.062 0.000 1.180 255 R HN 0.795 nan 8.270 nan 0.000 0.444 256 H N 0.075 119.071 119.070 -0.124 0.000 3.086 256 H HA 0.047 4.603 4.556 0.000 0.000 0.353 256 H C 0.580 175.845 175.328 -0.104 0.000 1.134 256 H CA -0.361 55.547 56.048 -0.234 0.000 1.248 256 H CB 1.676 31.116 29.762 -0.537 0.000 1.878 256 H HN 0.677 nan 8.280 nan 0.000 0.527 257 E N 2.565 122.421 120.200 -0.573 0.000 2.147 257 E HA -0.254 4.096 4.350 0.000 0.000 0.199 257 E C -0.045 176.502 176.600 -0.089 0.000 1.005 257 E CA 1.429 57.647 56.400 -0.304 0.000 0.810 257 E CB 0.091 29.568 29.700 -0.372 0.000 0.736 257 E HN 0.546 nan 8.360 nan 0.000 0.460 258 N N 0.215 118.988 118.700 0.121 0.000 2.376 258 N HA 0.202 4.942 4.740 0.000 0.000 0.249 258 N C -0.617 174.998 175.510 0.175 0.000 1.140 258 N CA 0.235 53.398 53.050 0.188 0.000 0.870 258 N CB 0.832 39.457 38.487 0.230 0.000 1.124 258 N HN 0.155 nan 8.380 nan 0.000 0.505 259 I N 1.172 121.841 120.570 0.165 0.000 2.534 259 I HA 0.140 4.311 4.170 0.000 0.000 0.288 259 I C -0.363 175.871 176.117 0.195 0.000 1.077 259 I CA -1.095 60.300 61.300 0.158 0.000 1.051 259 I CB 2.609 40.697 38.000 0.147 0.000 1.234 259 I HN -0.163 nan 8.210 nan 0.000 0.425 260 L N 5.889 127.244 121.223 0.219 0.000 2.706 260 L HA 0.054 4.394 4.340 0.000 0.000 0.282 260 L C 0.798 177.818 176.870 0.250 0.000 1.219 260 L CA 0.610 55.599 54.840 0.249 0.000 0.935 260 L CB 0.091 42.301 42.059 0.251 0.000 1.204 260 L HN 0.714 nan 8.230 nan 0.000 0.491 261 G N 5.626 114.525 108.800 0.164 0.000 2.372 261 G HA2 0.138 4.098 3.960 0.000 0.000 0.286 261 G HA3 0.138 4.098 3.960 0.000 0.000 0.286 261 G C -0.454 174.415 174.900 -0.052 0.000 1.153 261 G CA -0.502 44.647 45.100 0.081 0.000 0.985 261 G HN 0.640 nan 8.290 nan 0.000 0.429 262 F N 3.270 123.020 119.950 -0.333 0.000 2.484 262 F HA 0.405 4.932 4.527 0.000 0.000 0.360 262 F C 0.965 176.598 175.800 -0.278 0.000 1.101 262 F CA -0.433 57.235 58.000 -0.553 0.000 1.251 262 F CB 0.756 39.102 39.000 -1.089 0.000 1.132 262 F HN 0.336 nan 8.300 nan 0.000 0.570 263 I N 3.339 123.277 120.570 -1.054 0.000 3.673 263 I HA 0.396 4.566 4.170 0.000 0.000 0.281 263 I C 0.304 175.925 176.117 -0.826 0.000 1.182 263 I CA 0.202 61.094 61.300 -0.680 0.000 1.391 263 I CB 0.270 38.011 38.000 -0.433 0.000 1.383 263 I HN 0.646 nan 8.210 nan 0.000 0.456 264 A N 0.580 122.707 122.820 -1.155 0.000 2.601 264 A HA 0.865 5.185 4.320 0.000 0.000 0.291 264 A C -1.727 175.683 177.584 -0.290 0.000 1.075 264 A CA -0.173 51.520 52.037 -0.574 0.000 0.671 264 A CB 1.209 20.057 19.000 -0.255 0.000 1.277 264 A HN 0.121 nan 8.150 nan 0.000 0.417 265 A N 0.308 123.216 122.820 0.147 0.000 2.475 265 A HA 0.898 5.218 4.320 0.000 0.000 0.301 265 A C -1.187 176.597 177.584 0.332 0.000 1.059 265 A CA -0.120 52.124 52.037 0.344 0.000 0.710 265 A CB 1.800 20.994 19.000 0.324 0.000 1.288 265 A HN 1.202 nan 8.150 nan 0.000 0.408 266 D N -0.635 120.047 120.400 0.471 0.000 2.648 266 D HA 0.413 5.053 4.640 0.000 0.000 0.244 266 D C -1.237 175.154 176.300 0.152 0.000 1.244 266 D CA -0.262 53.898 54.000 0.267 0.000 0.772 266 D CB 1.215 42.052 40.800 0.061 0.000 1.379 266 D HN 0.805 nan 8.370 nan 0.000 0.428 267 N N 0.312 119.001 118.700 -0.018 0.000 2.321 267 N HA 0.585 5.325 4.740 0.000 0.000 0.290 267 N C -0.295 175.100 175.510 -0.191 0.000 1.212 267 N CA -0.806 52.115 53.050 -0.216 0.000 0.767 267 N CB 3.071 41.409 38.487 -0.248 0.000 1.494 267 N HN 0.198 nan 8.380 nan 0.000 0.479 268 K N -0.482 119.794 120.400 -0.207 0.000 2.625 268 K HA 0.157 4.477 4.320 0.000 0.000 0.202 268 K C -0.212 176.330 176.600 -0.096 0.000 1.412 268 K CA -0.074 56.113 56.287 -0.166 0.000 0.989 268 K CB 0.279 32.637 32.500 -0.237 0.000 1.682 268 K HN 0.457 nan 8.250 nan 0.000 0.496 269 D N 0.471 120.834 120.400 -0.061 0.000 2.446 269 D HA 0.221 4.861 4.640 0.000 0.000 0.288 269 D C -0.413 175.891 176.300 0.006 0.000 1.195 269 D CA -0.004 53.993 54.000 -0.005 0.000 1.095 269 D CB 0.581 41.423 40.800 0.069 0.000 1.153 269 D HN -0.015 nan 8.370 nan 0.000 0.568 270 N N -1.464 117.267 118.700 0.051 0.000 2.545 270 N HA 0.377 5.117 4.740 0.000 0.000 0.289 270 N C 0.761 176.310 175.510 0.065 0.000 1.279 270 N CA -0.232 52.844 53.050 0.043 0.000 0.824 270 N CB 0.858 39.371 38.487 0.045 0.000 1.395 270 N HN 0.548 nan 8.380 nan 0.000 0.526 271 G N 0.503 109.322 108.800 0.032 0.000 2.638 271 G HA2 -0.426 3.534 3.960 0.000 0.000 0.458 271 G HA3 -0.426 3.534 3.960 0.000 0.000 0.458 271 G C 1.072 175.957 174.900 -0.025 0.000 1.250 271 G CA 1.998 47.104 45.100 0.010 0.000 0.928 271 G HN 0.529 nan 8.290 nan 0.000 0.584 272 T N 0.083 114.589 114.554 -0.080 0.000 2.721 272 T HA -0.187 4.163 4.350 0.000 0.000 0.268 272 T C 1.664 176.116 174.700 -0.413 0.000 1.038 272 T CA 2.340 64.261 62.100 -0.299 0.000 1.145 272 T CB -0.249 68.342 68.868 -0.462 0.000 0.858 272 T HN 0.483 nan 8.240 nan 0.000 0.459 273 W N 1.607 122.903 121.300 -0.008 0.000 3.325 273 W HA 0.316 4.976 4.660 0.000 0.000 0.370 273 W C 0.543 177.046 176.519 -0.027 0.000 1.169 273 W CA -0.690 56.650 57.345 -0.009 0.000 1.874 273 W CB -0.696 28.759 29.460 -0.009 0.000 1.076 273 W HN -0.108 nan 8.180 nan 0.000 0.684 274 T N 2.208 116.817 114.554 0.091 0.000 2.933 274 T HA -0.017 4.333 4.350 0.000 0.000 0.306 274 T C 0.192 174.893 174.700 0.001 0.000 1.045 274 T CA 0.469 62.574 62.100 0.008 0.000 1.143 274 T CB 0.397 69.227 68.868 -0.062 0.000 1.003 274 T HN 0.074 nan 8.240 nan 0.000 0.540 275 Q N 2.824 122.597 119.800 -0.045 0.000 2.368 275 Q HA 0.440 4.780 4.340 0.000 0.000 0.263 275 Q C -0.796 175.123 176.000 -0.134 0.000 1.009 275 Q CA -0.417 55.379 55.803 -0.011 0.000 0.818 275 Q CB 1.295 30.030 28.738 -0.005 0.000 1.239 275 Q HN 0.539 nan 8.270 nan 0.000 0.464 276 L N 2.664 123.826 121.223 -0.102 0.000 2.272 276 L HA 0.542 4.882 4.340 0.000 0.000 0.289 276 L C -0.889 176.151 176.870 0.284 0.000 1.032 276 L CA -0.677 53.894 54.840 -0.449 0.000 0.810 276 L CB 0.578 41.932 42.059 -1.174 0.000 1.205 276 L HN 0.458 nan 8.230 nan 0.000 0.422 277 W N 3.894 125.231 121.300 0.062 0.000 2.799 277 W HA 0.717 5.377 4.660 0.000 0.000 0.349 277 W C -0.897 175.948 176.519 0.544 0.000 1.100 277 W CA -0.804 56.741 57.345 0.333 0.000 1.174 277 W CB 1.574 31.135 29.460 0.168 0.000 1.427 277 W HN 0.076 nan 8.180 nan 0.000 0.547 278 L N 1.579 123.196 121.223 0.656 0.000 2.445 278 L HA 0.699 5.039 4.340 0.000 0.000 0.262 278 L C -0.953 176.017 176.870 0.166 0.000 0.974 278 L CA -1.070 54.029 54.840 0.433 0.000 0.822 278 L CB 2.055 44.430 42.059 0.527 0.000 1.339 278 L HN 0.112 nan 8.230 nan 0.000 0.409 279 V N 1.855 121.717 119.914 -0.087 0.000 2.656 279 V HA 0.920 5.040 4.120 0.000 0.000 0.307 279 V C -0.309 175.580 176.094 -0.342 0.000 1.051 279 V CA -0.409 61.792 62.300 -0.165 0.000 0.893 279 V CB 1.858 33.599 31.823 -0.137 0.000 0.999 279 V HN 0.898 nan 8.190 nan 0.000 0.426 280 S N 1.788 117.374 115.700 -0.191 0.000 2.705 280 S HA 0.579 5.049 4.470 0.000 0.000 0.280 280 S C -1.159 173.374 174.600 -0.112 0.000 1.174 280 S CA -1.033 57.054 58.200 -0.188 0.000 0.823 280 S CB 1.814 64.949 63.200 -0.109 0.000 1.162 280 S HN 0.540 nan 8.310 nan 0.000 0.487 281 D N 0.682 121.011 120.400 -0.118 0.000 2.378 281 D HA 0.190 4.830 4.640 0.000 0.000 0.238 281 D C -0.874 175.300 176.300 -0.210 0.000 1.180 281 D CA 0.592 54.492 54.000 -0.167 0.000 0.895 281 D CB 0.124 40.788 40.800 -0.226 0.000 1.192 281 D HN 0.556 nan 8.370 nan 0.000 0.438 282 Y N 1.442 121.525 120.300 -0.362 0.000 2.341 282 Y HA 0.219 4.769 4.550 0.000 0.000 0.337 282 Y C -0.599 175.046 175.900 -0.425 0.000 1.014 282 Y CA -0.559 57.370 58.100 -0.285 0.000 1.111 282 Y CB 0.919 39.306 38.460 -0.121 0.000 1.194 282 Y HN 0.283 nan 8.280 nan 0.000 0.462 283 H N 5.948 124.619 119.070 -0.665 0.000 2.792 283 H HA 0.133 4.689 4.556 0.000 0.000 0.298 283 H C 0.656 175.488 175.328 -0.828 0.000 1.042 283 H CA -0.288 55.433 56.048 -0.544 0.000 1.300 283 H CB 1.546 31.165 29.762 -0.238 0.000 1.431 283 H HN 0.961 nan 8.280 nan 0.000 0.496 284 E N 2.204 121.957 120.200 -0.745 0.000 2.273 284 E HA -0.222 4.128 4.350 0.000 0.000 0.198 284 E C 0.678 177.168 176.600 -0.184 0.000 1.002 284 E CA 1.008 57.133 56.400 -0.459 0.000 0.828 284 E CB 0.243 29.856 29.700 -0.145 0.000 0.747 284 E HN 0.522 nan 8.360 nan 0.000 0.491 285 H N -0.465 118.557 119.070 -0.079 0.000 2.502 285 H HA 0.094 4.651 4.556 0.000 0.000 0.283 285 H C 1.323 176.676 175.328 0.042 0.000 1.015 285 H CA 1.029 57.095 56.048 0.030 0.000 1.298 285 H CB 0.147 29.891 29.762 -0.031 0.000 1.411 285 H HN 0.359 nan 8.280 nan 0.000 0.556 286 G N 0.092 108.947 108.800 0.092 0.000 2.584 286 G HA2 -0.270 3.690 3.960 0.000 0.000 0.229 286 G HA3 -0.270 3.690 3.960 0.000 0.000 0.229 286 G C 0.047 174.998 174.900 0.085 0.000 1.320 286 G CA 0.127 45.278 45.100 0.085 0.000 0.891 286 G HN 0.596 nan 8.290 nan 0.000 0.573 287 S N -0.520 115.247 115.700 0.112 0.000 2.592 287 S HA 0.490 4.960 4.470 0.000 0.000 0.271 287 S C 1.509 176.188 174.600 0.131 0.000 1.326 287 S CA 0.297 58.566 58.200 0.116 0.000 1.024 287 S CB 1.676 64.972 63.200 0.159 0.000 0.921 287 S HN 1.885 nan 8.310 nan 0.000 0.527 288 L N 1.532 122.817 121.223 0.103 0.000 2.081 288 L HA -0.037 4.303 4.340 0.000 0.000 0.212 288 L C 1.908 178.869 176.870 0.151 0.000 1.080 288 L CA 1.809 56.719 54.840 0.117 0.000 0.754 288 L CB -1.353 40.771 42.059 0.108 0.000 0.893 288 L HN 0.864 nan 8.230 nan 0.000 0.433 289 F N 0.499 120.454 119.950 0.008 0.000 2.069 289 F HA -0.264 4.263 4.527 0.000 0.000 0.298 289 F C 2.242 177.911 175.800 -0.219 0.000 1.113 289 F CA 2.242 60.178 58.000 -0.105 0.000 1.214 289 F CB -0.452 38.535 39.000 -0.022 0.000 0.978 289 F HN 0.226 nan 8.300 nan 0.000 0.474 290 D N -0.978 119.407 120.400 -0.025 0.000 2.117 290 D HA -0.227 4.413 4.640 0.000 0.000 0.198 290 D C 2.046 178.239 176.300 -0.178 0.000 0.982 290 D CA 1.456 55.367 54.000 -0.149 0.000 0.828 290 D CB -0.788 40.047 40.800 0.058 0.000 0.967 290 D HN 0.409 nan 8.370 nan 0.000 0.464 291 Y N 1.266 121.474 120.300 -0.155 0.000 2.165 291 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 291 Y C 2.078 177.896 175.900 -0.138 0.000 1.155 291 Y CA 1.103 59.155 58.100 -0.079 0.000 1.164 291 Y CB -0.216 38.217 38.460 -0.045 0.000 0.978 291 Y HN -0.128 nan 8.280 nan 0.000 0.513 292 L N 0.574 121.692 121.223 -0.174 0.000 2.156 292 L HA -0.170 4.171 4.340 0.000 0.000 0.208 292 L C 2.033 178.652 176.870 -0.419 0.000 1.095 292 L CA 1.354 56.040 54.840 -0.258 0.000 0.770 292 L CB -1.202 40.778 42.059 -0.132 0.000 0.914 292 L HN 0.314 nan 8.230 nan 0.000 0.439 293 N N -0.795 117.500 118.700 -0.674 0.000 2.270 293 N HA -0.138 4.602 4.740 0.000 0.000 0.181 293 N C 1.897 177.139 175.510 -0.445 0.000 1.016 293 N CA 0.530 53.227 53.050 -0.589 0.000 0.870 293 N CB 0.096 38.137 38.487 -0.744 0.000 0.979 293 N HN 0.194 nan 8.380 nan 0.000 0.431 294 R N -0.092 120.063 120.500 -0.575 0.000 2.173 294 R HA 0.072 4.412 4.340 0.000 0.000 0.208 294 R C -0.144 175.541 176.300 -1.024 0.000 1.035 294 R CA 0.638 56.248 56.100 -0.816 0.000 1.004 294 R CB 0.220 29.878 30.300 -1.069 0.000 0.917 294 R HN 0.152 nan 8.270 nan 0.000 0.462 295 Y N -1.591 118.465 120.300 -0.407 0.000 2.698 295 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 295 Y C 0.482 176.159 175.900 -0.371 0.000 1.119 295 Y CA -1.034 56.812 58.100 -0.424 0.000 1.109 295 Y CB 1.144 39.220 38.460 -0.640 0.000 1.308 295 Y HN -0.166 nan 8.280 nan 0.000 0.499 296 T N -1.734 112.728 114.554 -0.154 0.000 2.907 296 T HA 0.817 5.167 4.350 0.000 0.000 0.290 296 T C -1.470 173.111 174.700 -0.198 0.000 1.066 296 T CA -0.820 61.129 62.100 -0.251 0.000 1.012 296 T CB 1.680 70.267 68.868 -0.467 0.000 1.184 296 T HN 0.672 nan 8.240 nan 0.000 0.522 297 V N -0.077 119.732 119.914 -0.175 0.000 3.114 297 V HA 0.623 4.743 4.120 0.000 0.000 0.308 297 V C -0.046 175.975 176.094 -0.122 0.000 1.168 297 V CA -0.547 61.671 62.300 -0.137 0.000 1.015 297 V CB 2.401 34.166 31.823 -0.096 0.000 1.050 297 V HN 1.258 nan 8.190 nan 0.000 0.433 298 T N 2.645 117.135 114.554 -0.106 0.000 2.802 298 T HA 0.168 4.518 4.350 0.000 0.000 0.305 298 T C 1.122 175.760 174.700 -0.103 0.000 1.053 298 T CA 0.254 62.298 62.100 -0.093 0.000 1.058 298 T CB 1.427 70.246 68.868 -0.081 0.000 0.988 298 T HN 0.555 nan 8.240 nan 0.000 0.539 299 V N 1.293 121.149 119.914 -0.096 0.000 2.407 299 V HA -0.126 3.994 4.120 0.000 0.000 0.248 299 V C 2.545 178.572 176.094 -0.112 0.000 1.055 299 V CA 1.961 64.194 62.300 -0.112 0.000 1.049 299 V CB -0.574 31.194 31.823 -0.093 0.000 0.662 299 V HN 0.922 nan 8.190 nan 0.000 0.455 300 E N 0.305 120.451 120.200 -0.091 0.000 2.072 300 E HA -0.165 4.185 4.350 0.000 0.000 0.191 300 E C 2.285 178.828 176.600 -0.095 0.000 0.985 300 E CA 1.363 57.712 56.400 -0.085 0.000 0.801 300 E CB -0.433 29.226 29.700 -0.068 0.000 0.750 300 E HN 0.551 nan 8.360 nan 0.000 0.452 301 G N 1.771 110.517 108.800 -0.091 0.000 2.446 301 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 301 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 301 G C 1.598 176.435 174.900 -0.105 0.000 1.168 301 G CA 1.099 46.147 45.100 -0.086 0.000 0.771 301 G HN 0.345 nan 8.290 nan 0.000 0.551 302 M N 0.119 119.641 119.600 -0.131 0.000 2.108 302 M HA -0.063 4.417 4.480 0.000 0.000 0.261 302 M C 2.496 178.665 176.300 -0.218 0.000 1.066 302 M CA 1.561 56.754 55.300 -0.178 0.000 1.107 302 M CB -0.271 32.199 32.600 -0.217 0.000 1.356 302 M HN 0.285 nan 8.290 nan 0.000 0.406 303 I N 0.263 120.720 120.570 -0.189 0.000 2.179 303 I HA -0.324 3.846 4.170 0.000 0.000 0.242 303 I C 2.425 178.442 176.117 -0.167 0.000 1.088 303 I CA 1.156 62.342 61.300 -0.189 0.000 1.357 303 I CB -0.688 37.228 38.000 -0.138 0.000 1.051 303 I HN 0.288 nan 8.210 nan 0.000 0.409 304 K N 0.993 121.314 120.400 -0.130 0.000 2.020 304 K HA -0.191 4.129 4.320 0.000 0.000 0.212 304 K C 2.127 178.654 176.600 -0.122 0.000 1.050 304 K CA 1.571 57.793 56.287 -0.110 0.000 0.929 304 K CB -0.725 31.716 32.500 -0.098 0.000 0.714 304 K HN 0.354 nan 8.250 nan 0.000 0.443 305 L N 0.430 121.569 121.223 -0.141 0.000 1.989 305 L HA -0.205 4.135 4.340 0.000 0.000 0.211 305 L C 2.738 179.514 176.870 -0.157 0.000 1.071 305 L CA 1.489 56.246 54.840 -0.138 0.000 0.749 305 L CB -0.794 41.193 42.059 -0.120 0.000 0.890 305 L HN 0.180 nan 8.230 nan 0.000 0.431 306 A N -0.144 122.490 122.820 -0.309 0.000 1.902 306 A HA -0.194 4.126 4.320 0.000 0.000 0.217 306 A C 2.329 179.789 177.584 -0.206 0.000 1.181 306 A CA 1.461 53.162 52.037 -0.559 0.000 0.623 306 A CB -0.741 17.578 19.000 -1.134 0.000 0.818 306 A HN 0.390 nan 8.150 nan 0.000 0.443 307 L N 0.428 121.559 121.223 -0.153 0.000 1.994 307 L HA -0.214 4.126 4.340 0.000 0.000 0.208 307 L C 3.033 179.908 176.870 0.009 0.000 1.071 307 L CA 2.396 57.209 54.840 -0.044 0.000 0.745 307 L CB -0.530 41.496 42.059 -0.055 0.000 0.892 307 L HN 0.638 nan 8.230 nan 0.000 0.431 308 S N -1.450 114.241 115.700 -0.014 0.000 2.353 308 S HA -0.243 4.228 4.470 0.000 0.000 0.222 308 S C 1.837 176.464 174.600 0.045 0.000 1.035 308 S CA 1.975 60.182 58.200 0.012 0.000 1.025 308 S CB -1.163 62.021 63.200 -0.028 0.000 0.902 308 S HN 0.491 nan 8.310 nan 0.000 0.440 309 T N 2.816 117.402 114.554 0.054 0.000 2.665 309 T HA -0.033 4.317 4.350 0.000 0.000 0.268 309 T C 2.207 176.965 174.700 0.096 0.000 1.035 309 T CA 1.678 63.834 62.100 0.093 0.000 1.151 309 T CB -0.990 67.987 68.868 0.182 0.000 0.862 309 T HN 0.680 nan 8.240 nan 0.000 0.438 310 A N 1.274 124.189 122.820 0.158 0.000 1.902 310 A HA -0.091 4.229 4.320 0.000 0.000 0.217 310 A C 2.623 180.230 177.584 0.039 0.000 1.181 310 A CA 1.958 54.062 52.037 0.112 0.000 0.623 310 A CB -0.899 18.214 19.000 0.187 0.000 0.818 310 A HN 0.449 nan 8.150 nan 0.000 0.443 311 S N -0.249 115.487 115.700 0.060 0.000 2.370 311 S HA -0.117 4.353 4.470 0.000 0.000 0.226 311 S C 2.054 176.650 174.600 -0.007 0.000 1.033 311 S CA 1.320 59.561 58.200 0.068 0.000 1.011 311 S CB -0.746 62.539 63.200 0.141 0.000 0.852 311 S HN 0.782 nan 8.310 nan 0.000 0.457 312 G N 1.538 110.334 108.800 -0.006 0.000 2.414 312 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 312 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 312 G C 1.361 176.188 174.900 -0.121 0.000 1.188 312 G CA 0.787 45.830 45.100 -0.095 0.000 0.783 312 G HN 0.414 nan 8.290 nan 0.000 0.537 313 L N 1.459 122.607 121.223 -0.124 0.000 2.127 313 L HA 0.103 4.443 4.340 0.000 0.000 0.211 313 L C 2.999 179.655 176.870 -0.357 0.000 1.089 313 L CA 1.914 56.593 54.840 -0.269 0.000 0.757 313 L CB -0.595 41.293 42.059 -0.285 0.000 0.899 313 L HN 0.252 nan 8.230 nan 0.000 0.434 314 A N -1.577 121.136 122.820 -0.178 0.000 1.873 314 A HA -0.269 4.051 4.320 0.000 0.000 0.215 314 A C 2.403 179.945 177.584 -0.071 0.000 1.186 314 A CA 1.618 53.596 52.037 -0.097 0.000 0.616 314 A CB -1.030 17.954 19.000 -0.028 0.000 0.823 314 A HN 0.666 nan 8.150 nan 0.000 0.442 315 H N -0.122 118.822 119.070 -0.210 0.000 2.387 315 H HA -0.015 4.541 4.556 0.000 0.000 0.299 315 H C 1.945 177.205 175.328 -0.114 0.000 1.090 315 H CA 1.726 57.639 56.048 -0.226 0.000 1.332 315 H CB -0.151 29.257 29.762 -0.589 0.000 1.386 315 H HN 0.410 nan 8.280 nan 0.000 0.516 316 L N -0.319 120.916 121.223 0.020 0.000 2.017 316 L HA -0.201 4.139 4.340 0.000 0.000 0.208 316 L C 2.579 179.555 176.870 0.176 0.000 1.073 316 L CA 1.412 56.302 54.840 0.083 0.000 0.745 316 L CB -0.476 41.622 42.059 0.066 0.000 0.894 316 L HN 0.421 nan 8.230 nan 0.000 0.432 317 H N -1.610 117.489 119.070 0.049 0.000 2.457 317 H HA -0.071 4.485 4.556 0.000 0.000 0.294 317 H C 1.168 176.540 175.328 0.073 0.000 1.064 317 H CA -0.274 55.832 56.048 0.095 0.000 1.330 317 H CB 0.172 29.969 29.762 0.058 0.000 1.395 317 H HN 0.246 nan 8.280 nan 0.000 0.541 318 M N 2.224 121.881 119.600 0.095 0.000 2.238 318 M HA -0.010 4.470 4.480 0.000 0.000 0.350 318 M C -0.030 176.252 176.300 -0.030 0.000 1.321 318 M CA 0.195 55.495 55.300 -0.001 0.000 1.097 318 M CB 0.671 33.203 32.600 -0.113 0.000 1.713 318 M HN 0.124 nan 8.290 nan 0.000 0.455 319 E N 4.996 125.198 120.200 0.003 0.000 2.204 319 E HA 0.581 4.931 4.350 0.000 0.000 0.276 319 E C -1.614 174.966 176.600 -0.033 0.000 0.974 319 E CA -0.594 55.800 56.400 -0.011 0.000 0.815 319 E CB 1.143 30.858 29.700 0.026 0.000 1.119 319 E HN 0.746 nan 8.360 nan 0.000 0.393 320 I N 4.748 125.291 120.570 -0.044 0.000 2.500 320 I HA 0.200 4.370 4.170 0.000 0.000 0.286 320 I C -0.850 175.249 176.117 -0.030 0.000 1.063 320 I CA -1.232 60.047 61.300 -0.036 0.000 1.062 320 I CB 1.869 39.844 38.000 -0.042 0.000 1.223 320 I HN 0.351 nan 8.210 nan 0.000 0.435 321 V N 2.881 122.781 119.914 -0.023 0.000 2.406 321 V HA 1.037 5.157 4.120 0.000 0.000 0.272 321 V C 0.377 176.460 176.094 -0.017 0.000 1.043 321 V CA -0.109 62.177 62.300 -0.025 0.000 0.915 321 V CB 0.409 32.218 31.823 -0.024 0.000 0.988 321 V HN 1.032 nan 8.190 nan 0.000 0.466 322 G N 2.660 111.449 108.800 -0.018 0.000 2.339 322 G HA2 0.293 4.253 3.960 0.000 0.000 0.302 322 G HA3 0.293 4.253 3.960 0.000 0.000 0.302 322 G C -0.125 174.768 174.900 -0.012 0.000 1.425 322 G CA 0.063 45.156 45.100 -0.012 0.000 0.899 322 G HN 0.639 nan 8.290 nan 0.000 0.619 323 T N 0.619 115.169 114.554 -0.008 0.000 2.516 323 T HA -0.149 4.201 4.350 0.000 0.000 0.261 323 T C 1.894 176.592 174.700 -0.004 0.000 1.130 323 T CA 1.969 64.065 62.100 -0.007 0.000 1.193 323 T CB -0.280 68.585 68.868 -0.004 0.000 0.864 323 T HN 0.493 nan 8.240 nan 0.000 0.410 324 Q N 1.502 121.303 119.800 0.003 0.000 2.362 324 Q HA 0.189 4.529 4.340 0.000 0.000 0.215 324 Q C 0.781 176.791 176.000 0.017 0.000 0.944 324 Q CA -0.049 55.762 55.803 0.012 0.000 0.964 324 Q CB -0.601 28.148 28.738 0.018 0.000 0.998 324 Q HN 0.484 nan 8.270 nan 0.000 0.488 325 G N 1.374 110.176 108.800 0.003 0.000 2.502 325 G HA2 0.460 4.420 3.960 0.000 0.000 0.305 325 G HA3 0.460 4.420 3.960 0.000 0.000 0.305 325 G C -0.454 174.439 174.900 -0.012 0.000 1.190 325 G CA -0.565 44.531 45.100 -0.006 0.000 0.933 325 G HN 0.188 nan 8.290 nan 0.000 0.503 326 K N 0.203 120.588 120.400 -0.027 0.000 2.502 326 K HA 0.600 4.920 4.320 0.000 0.000 0.257 326 K C -2.990 173.577 176.600 -0.055 0.000 0.938 326 K CA -1.791 54.475 56.287 -0.034 0.000 0.819 326 K CB 2.882 35.375 32.500 -0.011 0.000 1.333 326 K HN 0.324 nan 8.250 nan 0.000 0.434 327 P HA 0.063 nan 4.420 nan 0.000 0.275 327 P C -0.649 176.616 177.300 -0.057 0.000 1.266 327 P CA -0.431 62.615 63.100 -0.090 0.000 0.793 327 P CB 0.708 32.332 31.700 -0.127 0.000 1.074 328 A N 0.904 123.690 122.820 -0.056 0.000 2.371 328 A HA 0.571 4.891 4.320 0.000 0.000 0.257 328 A C 0.178 177.832 177.584 0.116 0.000 1.089 328 A CA -0.403 51.672 52.037 0.064 0.000 0.794 328 A CB -0.406 18.686 19.000 0.153 0.000 1.029 328 A HN 0.466 nan 8.150 nan 0.000 0.488 329 I N 0.568 121.320 120.570 0.304 0.000 2.619 329 I HA 0.547 4.717 4.170 0.000 0.000 0.292 329 I C 0.110 176.485 176.117 0.430 0.000 1.100 329 I CA -0.513 60.980 61.300 0.321 0.000 1.043 329 I CB 2.263 40.333 38.000 0.117 0.000 1.239 329 I HN 0.683 nan 8.210 nan 0.000 0.420 330 A N 3.266 126.291 122.820 0.341 0.000 2.303 330 A HA 0.414 4.734 4.320 0.000 0.000 0.320 330 A C 0.328 178.004 177.584 0.153 0.000 1.192 330 A CA -0.375 51.769 52.037 0.178 0.000 0.821 330 A CB 0.481 19.415 19.000 -0.111 0.000 1.188 330 A HN 0.952 nan 8.150 nan 0.000 0.492 331 H N 1.867 121.017 119.070 0.133 0.000 2.293 331 H HA -0.067 4.489 4.556 0.000 0.000 0.300 331 H C 0.935 176.289 175.328 0.044 0.000 1.082 331 H CA 2.475 58.563 56.048 0.066 0.000 1.308 331 H CB 0.017 29.817 29.762 0.062 0.000 1.375 331 H HN 0.791 nan 8.280 nan 0.000 0.495 332 R N -0.759 119.907 120.500 0.277 0.000 3.954 332 R HA -0.191 4.149 4.340 0.000 0.000 0.422 332 R C -0.716 175.733 176.300 0.250 0.000 1.091 332 R CA 1.055 57.275 56.100 0.201 0.000 1.168 332 R CB -1.911 28.427 30.300 0.063 0.000 1.752 332 R HN 0.547 nan 8.270 nan 0.000 0.547 333 D N -0.035 120.625 120.400 0.434 0.000 3.868 333 D HA 0.198 4.838 4.640 0.000 0.000 0.283 333 D C -0.429 175.899 176.300 0.047 0.000 1.439 333 D CA -0.178 53.983 54.000 0.267 0.000 0.760 333 D CB 0.234 41.182 40.800 0.245 0.000 1.335 333 D HN 0.095 nan 8.370 nan 0.000 0.737 334 L N 1.587 122.699 121.223 -0.184 0.000 2.439 334 L HA 0.376 4.716 4.340 0.000 0.000 0.269 334 L C 0.221 176.854 176.870 -0.396 0.000 1.179 334 L CA 0.573 55.159 54.840 -0.424 0.000 0.828 334 L CB 0.523 42.402 42.059 -0.300 0.000 1.106 334 L HN 0.234 nan 8.230 nan 0.000 0.467 335 K N -0.790 119.369 120.400 -0.402 0.000 2.818 335 K HA 0.080 4.400 4.320 0.000 0.000 0.287 335 K C 0.263 176.761 176.600 -0.170 0.000 1.061 335 K CA -0.201 55.731 56.287 -0.591 0.000 0.858 335 K CB 0.573 32.366 32.500 -1.179 0.000 1.456 335 K HN 0.368 nan 8.250 nan 0.000 0.364 336 S N 0.431 116.166 115.700 0.057 0.000 2.440 336 S HA -0.209 4.261 4.470 0.000 0.000 0.240 336 S C 1.094 175.795 174.600 0.167 0.000 1.014 336 S CA 1.273 59.600 58.200 0.212 0.000 0.980 336 S CB -0.447 63.015 63.200 0.438 0.000 0.775 336 S HN 0.621 nan 8.310 nan 0.000 0.499 337 K N 0.826 121.259 120.400 0.055 0.000 2.418 337 K HA 0.196 4.516 4.320 0.000 0.000 0.195 337 K C 0.525 177.147 176.600 0.035 0.000 1.035 337 K CA 0.457 56.757 56.287 0.022 0.000 1.003 337 K CB -0.056 32.364 32.500 -0.133 0.000 0.793 337 K HN 0.272 nan 8.250 nan 0.000 0.494 338 N N 0.477 119.180 118.700 0.005 0.000 2.238 338 N HA 0.193 4.933 4.740 0.000 0.000 0.222 338 N C -0.599 174.931 175.510 0.033 0.000 1.133 338 N CA 0.220 53.292 53.050 0.036 0.000 0.854 338 N CB 0.633 39.139 38.487 0.032 0.000 1.041 338 N HN 0.072 nan 8.380 nan 0.000 0.510 339 I N 0.877 121.465 120.570 0.032 0.000 2.509 339 I HA 0.367 4.537 4.170 0.000 0.000 0.293 339 I C -0.618 175.509 176.117 0.016 0.000 1.020 339 I CA -0.777 60.535 61.300 0.021 0.000 1.088 339 I CB 2.096 40.107 38.000 0.019 0.000 1.267 339 I HN -0.319 nan 8.210 nan 0.000 0.430 340 L N 5.970 127.179 121.223 -0.025 0.000 2.342 340 L HA 0.650 4.990 4.340 0.000 0.000 0.271 340 L C -0.533 176.222 176.870 -0.192 0.000 1.008 340 L CA -1.039 53.759 54.840 -0.071 0.000 0.818 340 L CB 2.225 44.261 42.059 -0.039 0.000 1.296 340 L HN 0.311 nan 8.230 nan 0.000 0.427 341 V N 2.644 122.417 119.914 -0.234 0.000 2.417 341 V HA 0.428 4.548 4.120 0.000 0.000 0.291 341 V C -0.124 175.805 176.094 -0.275 0.000 1.024 341 V CA -0.539 61.540 62.300 -0.369 0.000 0.861 341 V CB 1.511 32.897 31.823 -0.729 0.000 0.985 341 V HN 0.719 nan 8.190 nan 0.000 0.436 342 K N 4.195 124.422 120.400 -0.288 0.000 2.118 342 K HA 0.355 4.675 4.320 0.000 0.000 0.240 342 K C 0.871 177.510 176.600 0.064 0.000 1.035 342 K CA -0.531 55.665 56.287 -0.151 0.000 0.899 342 K CB 0.795 33.182 32.500 -0.188 0.000 1.085 342 K HN 0.618 nan 8.250 nan 0.000 0.498 343 K N 1.079 121.519 120.400 0.067 0.000 2.103 343 K HA -0.153 4.167 4.320 0.000 0.000 0.207 343 K C 1.158 177.792 176.600 0.058 0.000 1.048 343 K CA 1.658 57.988 56.287 0.071 0.000 0.930 343 K CB -0.111 32.393 32.500 0.007 0.000 0.716 343 K HN 0.523 nan 8.250 nan 0.000 0.444 344 N N -0.124 118.576 118.700 0.001 0.000 2.362 344 N HA 0.005 4.745 4.740 0.000 0.000 0.211 344 N C 0.412 175.884 175.510 -0.063 0.000 1.170 344 N CA 0.797 53.831 53.050 -0.025 0.000 0.828 344 N CB 0.105 38.575 38.487 -0.029 0.000 1.034 344 N HN 0.194 nan 8.380 nan 0.000 0.475 345 G N -0.605 108.136 108.800 -0.097 0.000 2.283 345 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 345 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 345 G C -0.158 174.634 174.900 -0.180 0.000 1.029 345 G CA 0.917 45.911 45.100 -0.177 0.000 0.840 345 G HN 0.536 nan 8.290 nan 0.000 0.505 346 T N -1.305 113.144 114.554 -0.174 0.000 2.938 346 T HA 0.700 5.050 4.350 0.000 0.000 0.285 346 T C 0.282 174.868 174.700 -0.191 0.000 1.028 346 T CA -0.164 61.846 62.100 -0.149 0.000 1.005 346 T CB 2.208 71.010 68.868 -0.110 0.000 1.157 346 T HN 0.393 nan 8.240 nan 0.000 0.550 347 C N 1.176 120.391 119.300 -0.141 0.000 2.913 347 C HA 0.909 5.369 4.460 0.000 0.000 0.322 347 C C -0.395 174.537 174.990 -0.098 0.000 1.292 347 C CA -0.827 58.108 59.018 -0.139 0.000 1.649 347 C CB 0.881 28.570 27.740 -0.085 0.000 2.139 347 C HN 1.190 nan 8.230 nan 0.000 0.475 348 C N 1.130 120.380 119.300 -0.084 0.000 2.871 348 C HA 0.593 5.053 4.460 0.000 0.000 0.378 348 C C -0.697 174.306 174.990 0.022 0.000 1.052 348 C CA -0.808 58.200 59.018 -0.016 0.000 1.250 348 C CB -0.967 26.758 27.740 -0.025 0.000 1.689 348 C HN 0.738 nan 8.230 nan 0.000 0.506 349 I N 2.491 123.095 120.570 0.055 0.000 2.938 349 I HA 0.529 4.699 4.170 0.000 0.000 0.285 349 I C 0.820 177.021 176.117 0.139 0.000 1.182 349 I CA 0.842 62.188 61.300 0.077 0.000 1.388 349 I CB 0.328 38.384 38.000 0.093 0.000 1.390 349 I HN 1.159 nan 8.210 nan 0.000 0.600 350 A N 3.258 126.187 122.820 0.183 0.000 2.609 350 A HA 0.559 4.879 4.320 0.000 0.000 0.291 350 A C -0.627 177.092 177.584 0.226 0.000 1.096 350 A CA -0.442 51.711 52.037 0.194 0.000 0.684 350 A CB 1.463 20.547 19.000 0.140 0.000 1.282 350 A HN 0.822 nan 8.150 nan 0.000 0.412 351 D N -0.241 120.242 120.400 0.137 0.000 4.248 351 D HA -0.109 4.531 4.640 0.000 0.000 0.248 351 D C -0.548 175.697 176.300 -0.092 0.000 1.056 351 D CA 0.698 54.733 54.000 0.058 0.000 1.191 351 D CB -0.781 40.078 40.800 0.097 0.000 0.870 351 D HN 0.554 nan 8.370 nan 0.000 0.410 352 L N 1.849 122.999 121.223 -0.122 0.000 2.872 352 L HA 0.293 4.633 4.340 0.000 0.000 0.245 352 L C 2.404 179.174 176.870 -0.167 0.000 1.211 352 L CA 0.207 54.876 54.840 -0.286 0.000 1.013 352 L CB 0.395 42.233 42.059 -0.367 0.000 1.326 352 L HN 0.382 nan 8.230 nan 0.000 0.525 353 G N 0.588 109.362 108.800 -0.043 0.000 2.448 353 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 353 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 353 G C 1.337 176.251 174.900 0.023 0.000 1.127 353 G CA 0.583 45.714 45.100 0.051 0.000 0.766 353 G HN 0.378 nan 8.290 nan 0.000 0.552 354 L N 0.186 121.390 121.223 -0.032 0.000 2.664 354 L HA 0.409 4.749 4.340 0.000 0.000 0.233 354 L C 1.675 178.493 176.870 -0.087 0.000 1.113 354 L CA -0.387 54.439 54.840 -0.023 0.000 0.896 354 L CB 0.094 42.164 42.059 0.019 0.000 1.163 354 L HN 0.166 nan 8.230 nan 0.000 0.497 355 A N 1.279 124.010 122.820 -0.150 0.000 2.583 355 A HA 0.277 4.597 4.320 0.000 0.000 0.231 355 A C 0.101 177.621 177.584 -0.107 0.000 1.065 355 A CA 0.223 52.172 52.037 -0.147 0.000 0.760 355 A CB 0.075 18.963 19.000 -0.188 0.000 1.001 355 A HN 0.142 nan 8.150 nan 0.000 0.509 356 V N 0.150 120.019 119.914 -0.075 0.000 2.656 356 V HA 0.786 4.907 4.120 0.000 0.000 0.307 356 V C -0.205 175.933 176.094 0.073 0.000 1.051 356 V CA -1.072 61.196 62.300 -0.053 0.000 0.893 356 V CB 1.579 33.276 31.823 -0.209 0.000 0.999 356 V HN 0.943 nan 8.190 nan 0.000 0.426 357 R N 1.386 121.878 120.500 -0.014 0.000 2.598 357 R HA 0.642 4.982 4.340 0.000 0.000 0.279 357 R C -1.244 174.922 176.300 -0.224 0.000 0.984 357 R CA -0.796 55.248 56.100 -0.093 0.000 0.999 357 R CB 1.622 31.860 30.300 -0.103 0.000 1.114 357 R HN 1.000 nan 8.270 nan 0.000 0.493 358 H N 0.440 119.178 119.070 -0.554 0.000 2.924 358 H HA 0.184 4.740 4.556 0.000 0.000 0.333 358 H C -1.658 173.443 175.328 -0.378 0.000 0.979 358 H CA -0.756 54.893 56.048 -0.665 0.000 1.326 358 H CB 1.176 30.020 29.762 -1.531 0.000 1.600 358 H HN 0.462 nan 8.280 nan 0.000 0.520 359 D N 3.034 123.012 120.400 -0.703 0.000 2.428 359 D HA 0.127 4.767 4.640 0.000 0.000 0.221 359 D C 0.948 176.835 176.300 -0.688 0.000 1.123 359 D CA 0.220 53.916 54.000 -0.506 0.000 0.869 359 D CB 1.036 41.662 40.800 -0.290 0.000 1.032 359 D HN 0.583 nan 8.370 nan 0.000 0.506 360 S N 3.041 118.412 115.700 -0.547 0.000 2.359 360 S HA -0.239 4.231 4.470 0.000 0.000 0.224 360 S C 2.122 176.625 174.600 -0.161 0.000 1.035 360 S CA 0.719 58.748 58.200 -0.285 0.000 1.018 360 S CB -0.482 62.686 63.200 -0.053 0.000 0.876 360 S HN 0.477 nan 8.310 nan 0.000 0.448 361 A N 0.787 123.525 122.820 -0.137 0.000 2.272 361 A HA 0.085 4.405 4.320 0.000 0.000 0.213 361 A C 1.789 179.321 177.584 -0.086 0.000 1.183 361 A CA 1.573 53.558 52.037 -0.088 0.000 0.719 361 A CB -0.758 18.196 19.000 -0.076 0.000 0.771 361 A HN 0.619 nan 8.150 nan 0.000 0.484 362 T N -2.073 112.408 114.554 -0.122 0.000 3.131 362 T HA 0.163 4.513 4.350 0.000 0.000 0.283 362 T C 0.023 174.672 174.700 -0.086 0.000 0.906 362 T CA 0.258 62.302 62.100 -0.092 0.000 0.882 362 T CB 0.105 68.914 68.868 -0.098 0.000 1.208 362 T HN 0.505 nan 8.240 nan 0.000 0.561 363 D N 2.985 123.306 120.400 -0.132 0.000 2.735 363 D HA -0.142 4.498 4.640 0.000 0.000 0.235 363 D C -0.185 176.108 176.300 -0.012 0.000 1.175 363 D CA 1.220 55.196 54.000 -0.040 0.000 0.683 363 D CB -0.971 39.867 40.800 0.063 0.000 1.008 363 D HN 0.557 nan 8.370 nan 0.000 0.416 364 T N -1.125 113.349 114.554 -0.133 0.000 2.893 364 T HA 0.721 5.071 4.350 0.000 0.000 0.291 364 T C 0.702 175.383 174.700 -0.031 0.000 1.028 364 T CA -1.056 61.017 62.100 -0.045 0.000 0.995 364 T CB 1.567 70.396 68.868 -0.066 0.000 1.051 364 T HN 0.193 nan 8.240 nan 0.000 0.470 365 I N 1.097 121.705 120.570 0.064 0.000 3.062 365 I HA 0.374 4.544 4.170 0.000 0.000 0.318 365 I C 0.869 176.997 176.117 0.018 0.000 1.026 365 I CA -0.760 60.592 61.300 0.087 0.000 1.096 365 I CB 1.148 39.254 38.000 0.177 0.000 1.348 365 I HN 0.685 nan 8.210 nan 0.000 0.543 366 D N 1.146 121.549 120.400 0.006 0.000 2.648 366 D HA 0.268 4.908 4.640 0.000 0.000 0.261 366 D C 0.594 176.896 176.300 0.004 0.000 1.261 366 D CA 0.689 54.682 54.000 -0.012 0.000 1.011 366 D CB 0.158 40.939 40.800 -0.032 0.000 1.092 366 D HN 0.213 nan 8.370 nan 0.000 0.417 367 I N 2.214 122.778 120.570 -0.009 0.000 2.574 367 I HA 0.031 4.201 4.170 0.000 0.000 0.291 367 I C 1.295 177.433 176.117 0.034 0.000 1.131 367 I CA -0.384 60.919 61.300 0.005 0.000 1.352 367 I CB 1.013 39.002 38.000 -0.019 0.000 1.431 367 I HN 0.058 nan 8.210 nan 0.000 0.543 368 A N 10.170 133.016 122.820 0.044 0.000 1.821 368 A HA 0.029 4.349 4.320 0.000 0.000 0.215 368 A C -1.242 176.388 177.584 0.077 0.000 1.214 368 A CA 0.995 53.069 52.037 0.062 0.000 0.608 368 A CB -1.392 17.635 19.000 0.046 0.000 0.862 368 A HN 0.593 nan 8.150 nan 0.000 0.448 369 P HA 0.300 nan 4.420 nan 0.000 0.284 369 P C -1.785 175.567 177.300 0.086 0.000 1.432 369 P CA -0.379 62.764 63.100 0.072 0.000 0.929 369 P CB 0.356 32.087 31.700 0.051 0.000 1.158 370 N N 1.697 120.467 118.700 0.117 0.000 2.335 370 N HA 0.337 5.077 4.740 0.000 0.000 0.304 370 N C -0.067 175.557 175.510 0.190 0.000 1.135 370 N CA -0.733 52.400 53.050 0.138 0.000 0.817 370 N CB 0.795 39.356 38.487 0.123 0.000 1.294 370 N HN 0.325 nan 8.380 nan 0.000 0.497 371 H N 0.349 119.462 119.070 0.072 0.000 3.310 371 H HA 0.511 5.067 4.556 0.000 0.000 0.176 371 H C -0.543 174.835 175.328 0.083 0.000 1.558 371 H CA -0.416 55.671 56.048 0.065 0.000 1.693 371 H CB 0.748 30.542 29.762 0.052 0.000 1.226 371 H HN 0.469 nan 8.280 nan 0.000 0.938 372 R N 0.762 120.939 120.500 -0.539 0.000 2.265 372 R HA 0.452 4.792 4.340 0.000 0.000 0.328 372 R C -0.954 175.267 176.300 -0.132 0.000 0.969 372 R CA -0.777 55.142 56.100 -0.302 0.000 0.832 372 R CB 1.408 31.471 30.300 -0.396 0.000 1.139 372 R HN 0.414 nan 8.270 nan 0.000 0.457 373 V N -0.423 119.497 119.914 0.009 0.000 3.166 373 V HA 1.001 5.121 4.120 0.000 0.000 0.317 373 V C 0.319 176.461 176.094 0.080 0.000 1.136 373 V CA -0.266 62.072 62.300 0.062 0.000 1.035 373 V CB 1.615 33.490 31.823 0.086 0.000 1.110 373 V HN 0.927 nan 8.190 nan 0.000 0.450 374 G N 0.423 109.281 108.800 0.097 0.000 2.612 374 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 374 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 374 G C -0.381 174.587 174.900 0.113 0.000 1.274 374 G CA -0.413 44.755 45.100 0.112 0.000 0.849 374 G HN 1.446 nan 8.290 nan 0.000 0.595 375 T N 1.896 116.524 114.554 0.123 0.000 2.829 375 T HA 0.261 4.611 4.350 0.000 0.000 0.293 375 T C 1.785 176.602 174.700 0.195 0.000 0.970 375 T CA 0.656 62.845 62.100 0.149 0.000 1.168 375 T CB 1.069 70.029 68.868 0.153 0.000 0.911 375 T HN 0.682 nan 8.240 nan 0.000 0.535 376 K N 2.844 123.335 120.400 0.151 0.000 2.015 376 K HA -0.174 4.146 4.320 0.000 0.000 0.216 376 K C 2.287 178.994 176.600 0.178 0.000 1.052 376 K CA 1.431 57.797 56.287 0.131 0.000 0.937 376 K CB -0.227 32.325 32.500 0.086 0.000 0.719 376 K HN 0.495 nan 8.250 nan 0.000 0.446 377 R N -0.550 120.071 120.500 0.202 0.000 2.174 377 R HA -0.216 4.124 4.340 0.000 0.000 0.253 377 R C 1.100 177.503 176.300 0.172 0.000 1.165 377 R CA 1.749 57.958 56.100 0.181 0.000 0.984 377 R CB -0.169 30.218 30.300 0.144 0.000 0.873 377 R HN 0.319 nan 8.270 nan 0.000 0.456 378 Y N -0.527 119.879 120.300 0.177 0.000 2.458 378 Y HA 0.267 4.817 4.550 0.000 0.000 0.256 378 Y C 0.435 176.528 175.900 0.322 0.000 1.159 378 Y CA -0.324 57.908 58.100 0.220 0.000 1.261 378 Y CB 0.253 38.798 38.460 0.143 0.000 1.119 378 Y HN -0.068 nan 8.280 nan 0.000 0.524 379 M N 0.917 120.724 119.600 0.345 0.000 2.251 379 M HA 0.160 4.640 4.480 0.000 0.000 0.343 379 M C 0.757 177.106 176.300 0.082 0.000 1.245 379 M CA 0.047 55.468 55.300 0.200 0.000 1.061 379 M CB 0.385 33.041 32.600 0.093 0.000 1.723 379 M HN 0.232 nan 8.290 nan 0.000 0.449 380 A N 5.268 128.032 122.820 -0.092 0.000 2.346 380 A HA 0.312 4.632 4.320 0.000 0.000 0.252 380 A C -1.769 175.539 177.584 -0.461 0.000 1.089 380 A CA -1.287 50.373 52.037 -0.627 0.000 0.797 380 A CB -0.334 18.462 19.000 -0.339 0.000 1.047 380 A HN 0.604 nan 8.150 nan 0.000 0.494 381 P HA -0.170 nan 4.420 nan 0.000 0.214 381 P C 0.829 178.017 177.300 -0.187 0.000 1.163 381 P CA 1.878 64.805 63.100 -0.289 0.000 0.883 381 P CB 0.024 31.581 31.700 -0.238 0.000 0.788 382 E N -0.662 119.435 120.200 -0.170 0.000 2.130 382 E HA -0.143 4.207 4.350 0.000 0.000 0.196 382 E C 1.928 178.457 176.600 -0.117 0.000 0.998 382 E CA 1.096 57.419 56.400 -0.128 0.000 0.806 382 E CB -1.380 28.245 29.700 -0.126 0.000 0.738 382 E HN 0.082 nan 8.360 nan 0.000 0.459 383 V N 0.771 120.613 119.914 -0.120 0.000 2.379 383 V HA -0.200 3.920 4.120 0.000 0.000 0.245 383 V C 2.207 178.251 176.094 -0.084 0.000 1.044 383 V CA 1.372 63.621 62.300 -0.086 0.000 1.036 383 V CB -0.464 31.329 31.823 -0.050 0.000 0.664 383 V HN 0.223 nan 8.190 nan 0.000 0.453 384 L N 1.080 122.245 121.223 -0.097 0.000 1.994 384 L HA -0.199 4.141 4.340 0.000 0.000 0.208 384 L C 2.339 179.164 176.870 -0.076 0.000 1.071 384 L CA 2.213 57.003 54.840 -0.084 0.000 0.745 384 L CB -0.803 41.195 42.059 -0.102 0.000 0.892 384 L HN 0.565 nan 8.230 nan 0.000 0.431 385 D N -2.272 118.079 120.400 -0.082 0.000 2.363 385 D HA -0.194 4.446 4.640 0.000 0.000 0.220 385 D C 0.798 177.064 176.300 -0.057 0.000 0.994 385 D CA 0.480 54.441 54.000 -0.066 0.000 0.890 385 D CB -0.187 40.572 40.800 -0.068 0.000 0.906 385 D HN 0.244 nan 8.370 nan 0.000 0.530 386 D N -0.668 119.693 120.400 -0.064 0.000 3.017 386 D HA -0.186 4.454 4.640 0.000 0.000 0.220 386 D C 0.572 176.837 176.300 -0.057 0.000 1.141 386 D CA 1.038 55.004 54.000 -0.056 0.000 0.848 386 D CB -1.501 39.278 40.800 -0.034 0.000 1.102 386 D HN 0.415 nan 8.370 nan 0.000 0.427 387 S N -0.717 114.941 115.700 -0.069 0.000 2.575 387 S HA 0.136 4.606 4.470 0.000 0.000 0.215 387 S C 1.188 175.733 174.600 -0.091 0.000 0.966 387 S CA -0.389 57.769 58.200 -0.071 0.000 0.911 387 S CB 0.309 63.469 63.200 -0.067 0.000 0.780 387 S HN 0.491 nan 8.310 nan 0.000 0.514 388 I N 2.758 123.263 120.570 -0.108 0.000 2.692 388 I HA 0.078 4.248 4.170 0.000 0.000 0.284 388 I C 0.167 176.181 176.117 -0.171 0.000 1.159 388 I CA -0.093 61.116 61.300 -0.152 0.000 1.423 388 I CB 0.527 38.420 38.000 -0.178 0.000 1.380 388 I HN 0.293 nan 8.210 nan 0.000 0.580 389 N N 7.703 126.273 118.700 -0.218 0.000 2.558 389 N HA 0.212 4.952 4.740 0.000 0.000 0.233 389 N C 0.171 175.501 175.510 -0.300 0.000 1.038 389 N CA -0.647 52.256 53.050 -0.246 0.000 0.934 389 N CB 0.645 38.944 38.487 -0.312 0.000 1.175 389 N HN 0.696 nan 8.380 nan 0.000 0.512 390 M N 2.379 121.852 119.600 -0.213 0.000 2.704 390 M HA -0.022 4.458 4.480 0.000 0.000 0.215 390 M C 1.612 177.930 176.300 0.030 0.000 1.156 390 M CA 0.475 55.687 55.300 -0.148 0.000 1.002 390 M CB -0.077 32.588 32.600 0.109 0.000 1.781 390 M HN 0.478 nan 8.290 nan 0.000 0.486 391 K N 0.115 120.473 120.400 -0.070 0.000 2.335 391 K HA 0.065 4.385 4.320 0.000 0.000 0.195 391 K C -0.164 176.527 176.600 0.151 0.000 1.058 391 K CA 0.332 56.631 56.287 0.019 0.000 0.988 391 K CB 0.534 32.976 32.500 -0.096 0.000 0.880 391 K HN 0.396 nan 8.250 nan 0.000 0.513 392 H N -0.016 119.046 119.070 -0.013 0.000 2.597 392 H HA 0.051 4.607 4.556 0.000 0.000 0.303 392 H C 0.068 175.379 175.328 -0.028 0.000 1.057 392 H CA -0.770 55.268 56.048 -0.018 0.000 1.261 392 H CB 1.006 30.725 29.762 -0.072 0.000 1.397 392 H HN 0.063 nan 8.280 nan 0.000 0.461 393 F N 3.052 123.019 119.950 0.029 0.000 2.154 393 F HA -0.252 4.275 4.527 0.000 0.000 0.301 393 F C 2.012 177.808 175.800 -0.007 0.000 1.087 393 F CA 1.519 59.553 58.000 0.056 0.000 1.274 393 F CB 0.113 38.934 39.000 -0.298 0.000 1.009 393 F HN 0.564 nan 8.300 nan 0.000 0.485 394 E N 0.218 120.329 120.200 -0.148 0.000 2.171 394 E HA -0.191 4.159 4.350 0.000 0.000 0.197 394 E C 2.389 178.815 176.600 -0.290 0.000 0.997 394 E CA 1.362 57.621 56.400 -0.236 0.000 0.810 394 E CB -0.597 29.032 29.700 -0.118 0.000 0.738 394 E HN 0.429 nan 8.360 nan 0.000 0.467 395 S N 0.477 115.986 115.700 -0.319 0.000 2.374 395 S HA -0.167 4.303 4.470 0.000 0.000 0.227 395 S C 1.837 176.175 174.600 -0.437 0.000 1.037 395 S CA 1.336 59.294 58.200 -0.404 0.000 1.024 395 S CB -0.504 62.349 63.200 -0.579 0.000 0.861 395 S HN 0.273 nan 8.310 nan 0.000 0.456 396 F N 1.621 121.396 119.950 -0.291 0.000 2.146 396 F HA -0.022 4.505 4.527 0.000 0.000 0.298 396 F C 2.446 178.034 175.800 -0.353 0.000 1.096 396 F CA 0.789 58.606 58.000 -0.306 0.000 1.275 396 F CB -0.327 38.437 39.000 -0.394 0.000 1.008 396 F HN 0.048 nan 8.300 nan 0.000 0.480 397 K N 0.377 120.522 120.400 -0.425 0.000 2.063 397 K HA -0.194 4.126 4.320 0.000 0.000 0.208 397 K C 2.114 178.618 176.600 -0.161 0.000 1.048 397 K CA 1.584 57.521 56.287 -0.584 0.000 0.928 397 K CB -0.276 31.794 32.500 -0.716 0.000 0.713 397 K HN 0.244 nan 8.250 nan 0.000 0.442 398 R N 0.319 120.745 120.500 -0.124 0.000 2.081 398 R HA -0.099 4.241 4.340 0.000 0.000 0.235 398 R C 2.402 178.736 176.300 0.058 0.000 1.131 398 R CA 1.305 57.395 56.100 -0.017 0.000 0.960 398 R CB -0.402 29.873 30.300 -0.042 0.000 0.856 398 R HN 0.194 nan 8.270 nan 0.000 0.436 399 A N 1.361 124.204 122.820 0.039 0.000 1.972 399 A HA -0.202 4.118 4.320 0.000 0.000 0.219 399 A C 1.499 179.205 177.584 0.202 0.000 1.169 399 A CA 1.768 53.871 52.037 0.111 0.000 0.635 399 A CB -0.366 18.686 19.000 0.087 0.000 0.810 399 A HN 0.168 nan 8.150 nan 0.000 0.446 400 D N 0.076 120.582 120.400 0.176 0.000 2.117 400 D HA -0.130 4.510 4.640 0.000 0.000 0.197 400 D C 1.898 178.289 176.300 0.152 0.000 0.987 400 D CA 1.012 55.130 54.000 0.198 0.000 0.829 400 D CB -0.220 40.769 40.800 0.315 0.000 0.961 400 D HN 0.339 nan 8.370 nan 0.000 0.460 401 I N 0.399 121.059 120.570 0.150 0.000 2.179 401 I HA -0.270 3.900 4.170 0.000 0.000 0.242 401 I C 2.370 178.533 176.117 0.077 0.000 1.088 401 I CA 0.948 62.285 61.300 0.062 0.000 1.357 401 I CB -1.364 36.669 38.000 0.055 0.000 1.051 401 I HN 0.107 nan 8.210 nan 0.000 0.409 402 Y N 2.222 122.568 120.300 0.076 0.000 2.114 402 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 402 Y C 2.565 178.593 175.900 0.213 0.000 1.165 402 Y CA 2.302 60.505 58.100 0.171 0.000 1.148 402 Y CB -0.272 38.283 38.460 0.158 0.000 0.972 402 Y HN 0.105 nan 8.280 nan 0.000 0.504 403 A N 0.559 123.480 122.820 0.169 0.000 1.929 403 A HA -0.175 4.145 4.320 0.000 0.000 0.216 403 A C 2.443 180.076 177.584 0.082 0.000 1.176 403 A CA 1.510 53.636 52.037 0.148 0.000 0.628 403 A CB -0.882 18.285 19.000 0.277 0.000 0.816 403 A HN 0.697 nan 8.150 nan 0.000 0.444 404 M N -0.076 119.507 119.600 -0.029 0.000 2.279 404 M HA -0.087 4.393 4.480 0.000 0.000 0.264 404 M C 1.909 178.009 176.300 -0.334 0.000 1.062 404 M CA 1.657 56.849 55.300 -0.181 0.000 1.099 404 M CB -0.317 32.101 32.600 -0.304 0.000 1.394 404 M HN 0.397 nan 8.290 nan 0.000 0.426 405 G N 0.774 109.434 108.800 -0.233 0.000 2.404 405 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 405 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 405 G C 1.373 176.415 174.900 0.237 0.000 1.174 405 G CA 0.618 45.598 45.100 -0.200 0.000 0.780 405 G HN 0.470 nan 8.290 nan 0.000 0.537 406 L N 0.444 121.839 121.223 0.287 0.000 2.127 406 L HA -0.106 4.234 4.340 0.000 0.000 0.211 406 L C 2.926 180.048 176.870 0.420 0.000 1.089 406 L CA 0.438 55.422 54.840 0.239 0.000 0.757 406 L CB -0.562 41.369 42.059 -0.214 0.000 0.899 406 L HN 0.093 nan 8.230 nan 0.000 0.434 407 V N -0.573 119.571 119.914 0.385 0.000 2.307 407 V HA -0.263 3.857 4.120 0.000 0.000 0.245 407 V C 2.258 178.660 176.094 0.514 0.000 1.045 407 V CA 1.758 64.325 62.300 0.445 0.000 1.024 407 V CB -0.593 31.432 31.823 0.337 0.000 0.651 407 V HN 0.290 nan 8.190 nan 0.000 0.449 408 F N -1.293 118.765 119.950 0.181 0.000 2.161 408 F HA -0.287 4.240 4.527 0.000 0.000 0.300 408 F C 2.300 178.187 175.800 0.146 0.000 1.089 408 F CA 1.702 59.756 58.000 0.090 0.000 1.282 408 F CB -0.292 38.708 39.000 0.001 0.000 1.010 408 F HN 0.324 nan 8.300 nan 0.000 0.485 409 W N 1.931 123.438 121.300 0.345 0.000 2.355 409 W HA -0.200 4.460 4.660 0.000 0.000 0.309 409 W C 2.180 178.889 176.519 0.317 0.000 1.206 409 W CA 1.920 59.499 57.345 0.390 0.000 1.284 409 W CB -0.444 29.316 29.460 0.501 0.000 1.145 409 W HN 0.001 nan 8.180 nan 0.000 0.502 410 E N 0.000 120.435 120.200 0.391 0.000 2.160 410 E HA -0.246 4.104 4.350 0.000 0.000 0.195 410 E C 2.088 178.729 176.600 0.068 0.000 0.991 410 E CA 1.714 58.213 56.400 0.166 0.000 0.810 410 E CB -0.411 29.563 29.700 0.457 0.000 0.742 410 E HN 0.416 nan 8.360 nan 0.000 0.466 411 I N 1.037 121.660 120.570 0.087 0.000 2.162 411 I HA -0.199 3.971 4.170 0.000 0.000 0.238 411 I C 2.629 178.655 176.117 -0.153 0.000 1.076 411 I CA 0.831 62.124 61.300 -0.010 0.000 1.353 411 I CB -0.445 37.529 38.000 -0.044 0.000 1.063 411 I HN 0.057 nan 8.210 nan 0.000 0.408 412 A N 0.752 123.396 122.820 -0.293 0.000 1.986 412 A HA -0.275 4.045 4.320 0.000 0.000 0.220 412 A C 2.384 179.727 177.584 -0.401 0.000 1.171 412 A CA 1.847 53.538 52.037 -0.577 0.000 0.640 412 A CB -0.792 17.515 19.000 -1.155 0.000 0.811 412 A HN 0.336 nan 8.150 nan 0.000 0.451 413 R N -0.639 119.761 120.500 -0.166 0.000 2.127 413 R HA -0.089 4.251 4.340 0.000 0.000 0.238 413 R C 1.430 177.738 176.300 0.012 0.000 1.134 413 R CA 1.385 57.500 56.100 0.025 0.000 0.975 413 R CB -0.087 30.004 30.300 -0.349 0.000 0.865 413 R HN 0.416 nan 8.270 nan 0.000 0.447 414 R N -0.858 119.613 120.500 -0.048 0.000 2.427 414 R HA 0.091 4.431 4.340 0.000 0.000 0.262 414 R C -0.141 176.107 176.300 -0.086 0.000 0.943 414 R CA -0.079 56.000 56.100 -0.036 0.000 1.081 414 R CB 0.224 30.499 30.300 -0.042 0.000 1.166 414 R HN 0.116 nan 8.270 nan 0.000 0.534 415 C N 2.389 121.629 119.300 -0.099 0.000 2.345 415 C HA 0.236 4.696 4.460 0.000 0.000 0.349 415 C C 0.958 175.917 174.990 -0.052 0.000 1.130 415 C CA -0.327 58.614 59.018 -0.127 0.000 1.574 415 C CB -0.920 26.689 27.740 -0.219 0.000 2.108 415 C HN 0.315 nan 8.230 nan 0.000 0.516 416 S N 6.139 121.801 115.700 -0.063 0.000 2.422 416 S HA 0.522 4.992 4.470 0.000 0.000 0.283 416 S C -0.327 174.279 174.600 0.009 0.000 1.163 416 S CA -0.386 57.823 58.200 0.015 0.000 1.054 416 S CB -0.166 62.971 63.200 -0.105 0.000 0.967 416 S HN 0.707 nan 8.310 nan 0.000 0.499 417 I N 4.583 125.178 120.570 0.041 0.000 2.359 417 I HA 0.402 4.572 4.170 0.000 0.000 0.284 417 I C 1.006 177.145 176.117 0.038 0.000 1.018 417 I CA -0.612 60.700 61.300 0.019 0.000 1.173 417 I CB 1.093 39.100 38.000 0.012 0.000 1.326 417 I HN 0.879 nan 8.210 nan 0.000 0.462 418 G N 4.392 113.209 108.800 0.028 0.000 2.324 418 G HA2 -0.104 3.856 3.960 0.000 0.000 0.292 418 G HA3 -0.104 3.856 3.960 0.000 0.000 0.292 418 G C 0.999 175.929 174.900 0.051 0.000 1.079 418 G CA 0.391 45.510 45.100 0.030 0.000 1.026 418 G HN 1.380 nan 8.290 nan 0.000 0.506 419 G N -0.846 108.002 108.800 0.080 0.000 2.284 419 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 419 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 419 G C 0.827 175.816 174.900 0.147 0.000 0.980 419 G CA 1.152 46.328 45.100 0.125 0.000 0.631 419 G HN 2.361 nan 8.290 nan 0.000 0.548 420 I N -0.327 120.307 120.570 0.106 0.000 2.325 420 I HA 0.752 4.922 4.170 0.000 0.000 0.291 420 I C 0.194 176.385 176.117 0.122 0.000 1.019 420 I CA -0.683 60.635 61.300 0.031 0.000 1.302 420 I CB 0.863 38.879 38.000 0.028 0.000 1.401 420 I HN 0.421 nan 8.210 nan 0.000 0.485 421 H N 2.492 121.572 119.070 0.017 0.000 3.060 421 H HA 0.476 5.032 4.556 0.000 0.000 0.330 421 H C -1.584 173.747 175.328 0.004 0.000 1.305 421 H CA -0.939 55.121 56.048 0.021 0.000 1.209 421 H CB 0.816 30.575 29.762 -0.005 0.000 1.913 421 H HN 0.580 nan 8.280 nan 0.000 0.534 422 E N 0.956 121.206 120.200 0.084 0.000 2.312 422 E HA 0.199 4.549 4.350 0.000 0.000 0.259 422 E C -0.324 176.288 176.600 0.020 0.000 1.122 422 E CA -0.449 55.945 56.400 -0.010 0.000 0.922 422 E CB 0.614 30.293 29.700 -0.036 0.000 1.109 422 E HN 0.401 nan 8.360 nan 0.000 0.442 423 D N 0.451 120.819 120.400 -0.054 0.000 2.304 423 D HA 0.005 4.645 4.640 0.000 0.000 0.247 423 D C -0.293 175.939 176.300 -0.115 0.000 1.089 423 D CA -0.247 53.728 54.000 -0.042 0.000 0.910 423 D CB 0.403 41.158 40.800 -0.075 0.000 1.199 423 D HN 0.346 nan 8.370 nan 0.000 0.426 424 Y N 1.536 121.757 120.300 -0.130 0.000 2.712 424 Y HA -0.017 4.533 4.550 0.000 0.000 0.333 424 Y C -0.277 175.518 175.900 -0.175 0.000 1.225 424 Y CA 0.779 58.783 58.100 -0.160 0.000 1.499 424 Y CB 0.378 38.724 38.460 -0.190 0.000 1.288 424 Y HN 0.119 nan 8.280 nan 0.000 0.575 425 Q N 5.790 124.739 119.800 -1.417 0.000 2.320 425 Q HA 0.353 4.693 4.340 0.000 0.000 0.272 425 Q C -1.178 174.482 176.000 -0.566 0.000 1.023 425 Q CA -0.784 54.457 55.803 -0.936 0.000 0.855 425 Q CB 2.298 30.479 28.738 -0.928 0.000 1.367 425 Q HN 0.835 nan 8.270 nan 0.000 0.406 426 L N 2.582 123.750 121.223 -0.092 0.000 2.453 426 L HA 0.344 4.684 4.340 0.000 0.000 0.261 426 L C -1.974 175.058 176.870 0.270 0.000 1.179 426 L CA -1.588 53.389 54.840 0.229 0.000 0.813 426 L CB 0.282 42.520 42.059 0.298 0.000 1.110 426 L HN 0.247 nan 8.230 nan 0.000 0.466 427 P HA -0.022 nan 4.420 nan 0.000 0.269 427 P C -0.879 176.127 177.300 -0.491 0.000 1.209 427 P CA 0.252 62.979 63.100 -0.622 0.000 0.776 427 P CB 0.081 31.202 31.700 -0.965 0.000 0.876 428 Y N -0.576 119.451 120.300 -0.456 0.000 3.825 428 Y HA -0.311 4.239 4.550 0.000 0.000 0.221 428 Y C 1.209 176.966 175.900 -0.237 0.000 1.195 428 Y CA -0.134 57.742 58.100 -0.373 0.000 1.699 428 Y CB -2.758 35.518 38.460 -0.306 0.000 1.531 428 Y HN 0.500 nan 8.280 nan 0.000 0.640 429 Y N -0.125 120.173 120.300 -0.004 0.000 2.421 429 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 429 Y C 1.469 177.389 175.900 0.035 0.000 1.136 429 Y CA 1.369 59.492 58.100 0.039 0.000 1.255 429 Y CB -0.314 38.183 38.460 0.060 0.000 0.991 429 Y HN 0.306 nan 8.280 nan 0.000 0.552 430 D N -0.298 119.656 120.400 -0.744 0.000 2.379 430 D HA 0.057 4.697 4.640 0.000 0.000 0.208 430 D C 1.078 177.229 176.300 -0.248 0.000 1.065 430 D CA 0.342 54.057 54.000 -0.475 0.000 0.848 430 D CB -0.452 39.932 40.800 -0.693 0.000 0.949 430 D HN 0.496 nan 8.370 nan 0.000 0.509 431 L N -0.079 121.013 121.223 -0.217 0.000 2.766 431 L HA 0.418 4.758 4.340 0.000 0.000 0.242 431 L C -0.100 176.695 176.870 -0.125 0.000 1.136 431 L CA -0.365 54.376 54.840 -0.166 0.000 0.933 431 L CB 1.313 43.248 42.059 -0.207 0.000 1.241 431 L HN -0.001 nan 8.230 nan 0.000 0.522 432 V N -0.295 119.572 119.914 -0.078 0.000 3.023 432 V HA 0.434 4.554 4.120 0.000 0.000 0.294 432 V C -2.457 173.639 176.094 0.003 0.000 1.324 432 V CA -1.288 60.985 62.300 -0.046 0.000 0.979 432 V CB 2.853 34.639 31.823 -0.062 0.000 1.093 432 V HN -0.100 nan 8.190 nan 0.000 0.434 433 P HA 0.255 nan 4.420 nan 0.000 0.270 433 P C -0.579 176.752 177.300 0.051 0.000 1.223 433 P CA 0.109 63.227 63.100 0.031 0.000 0.785 433 P CB 0.342 32.054 31.700 0.019 0.000 0.923 434 S N 1.712 117.450 115.700 0.064 0.000 2.549 434 S HA 0.009 4.479 4.470 0.000 0.000 0.286 434 S C 0.369 175.005 174.600 0.060 0.000 1.314 434 S CA 0.373 58.618 58.200 0.076 0.000 1.062 434 S CB -0.435 62.811 63.200 0.077 0.000 0.865 434 S HN 0.777 nan 8.310 nan 0.000 0.498 435 D N 1.440 121.880 120.400 0.066 0.000 2.872 435 D HA -0.102 4.538 4.640 0.000 0.000 0.248 435 D C -2.576 173.752 176.300 0.047 0.000 1.104 435 D CA -0.185 53.848 54.000 0.056 0.000 0.784 435 D CB -0.579 40.247 40.800 0.043 0.000 1.036 435 D HN 0.247 nan 8.370 nan 0.000 0.426 436 P HA 0.111 nan 4.420 nan 0.000 0.269 436 P C -0.122 177.194 177.300 0.027 0.000 1.215 436 P CA -0.210 62.909 63.100 0.031 0.000 0.780 436 P CB 0.737 32.457 31.700 0.033 0.000 0.898 437 S N 0.473 116.179 115.700 0.011 0.000 2.672 437 S HA 0.186 4.656 4.470 0.000 0.000 0.276 437 S C 1.206 175.807 174.600 0.001 0.000 1.207 437 S CA -0.689 57.517 58.200 0.010 0.000 1.002 437 S CB 0.557 63.760 63.200 0.004 0.000 0.998 437 S HN 0.144 nan 8.310 nan 0.000 0.542 438 V N 1.218 121.135 119.914 0.005 0.000 2.469 438 V HA -0.162 3.958 4.120 0.000 0.000 0.251 438 V C 2.686 178.764 176.094 -0.026 0.000 1.064 438 V CA 2.342 64.638 62.300 -0.006 0.000 1.066 438 V CB -1.246 30.577 31.823 -0.001 0.000 0.667 438 V HN 1.031 nan 8.190 nan 0.000 0.461 439 E N 0.129 120.315 120.200 -0.023 0.000 2.046 439 E HA -0.200 4.150 4.350 0.000 0.000 0.190 439 E C 2.242 178.811 176.600 -0.052 0.000 0.982 439 E CA 1.106 57.485 56.400 -0.034 0.000 0.800 439 E CB -0.024 29.662 29.700 -0.024 0.000 0.756 439 E HN 0.712 nan 8.360 nan 0.000 0.449 440 E N 0.016 120.188 120.200 -0.047 0.000 2.085 440 E HA -0.221 4.129 4.350 0.000 0.000 0.194 440 E C 2.138 178.676 176.600 -0.103 0.000 0.994 440 E CA 1.205 57.566 56.400 -0.065 0.000 0.801 440 E CB -0.055 29.616 29.700 -0.048 0.000 0.743 440 E HN 0.319 nan 8.360 nan 0.000 0.453 441 M N 0.223 119.764 119.600 -0.097 0.000 2.099 441 M HA -0.116 4.364 4.480 0.000 0.000 0.262 441 M C 2.340 178.538 176.300 -0.171 0.000 1.067 441 M CA 1.354 56.566 55.300 -0.147 0.000 1.124 441 M CB -0.889 31.661 32.600 -0.083 0.000 1.353 441 M HN 0.040 nan 8.290 nan 0.000 0.410 442 R N 0.661 121.089 120.500 -0.119 0.000 2.105 442 R HA -0.199 4.141 4.340 0.000 0.000 0.239 442 R C 2.239 178.463 176.300 -0.126 0.000 1.135 442 R CA 1.848 57.879 56.100 -0.116 0.000 0.967 442 R CB -0.136 30.115 30.300 -0.082 0.000 0.861 442 R HN 0.305 nan 8.270 nan 0.000 0.442 443 K N -0.152 120.176 120.400 -0.120 0.000 2.025 443 K HA -0.091 4.230 4.320 0.000 0.000 0.207 443 K C 1.821 178.331 176.600 -0.149 0.000 1.049 443 K CA 1.635 57.852 56.287 -0.115 0.000 0.933 443 K CB 0.116 32.558 32.500 -0.097 0.000 0.714 443 K HN 0.090 nan 8.250 nan 0.000 0.438 444 V N 0.419 120.211 119.914 -0.204 0.000 2.453 444 V HA -0.163 3.957 4.120 0.000 0.000 0.247 444 V C 2.211 178.117 176.094 -0.314 0.000 1.048 444 V CA 1.249 63.386 62.300 -0.272 0.000 1.049 444 V CB 0.081 31.678 31.823 -0.375 0.000 0.672 444 V HN 0.141 nan 8.190 nan 0.000 0.457 445 V N -1.362 118.354 119.914 -0.329 0.000 2.374 445 V HA -0.139 3.981 4.120 0.000 0.000 0.241 445 V C 2.420 178.412 176.094 -0.170 0.000 1.034 445 V CA 1.851 63.982 62.300 -0.282 0.000 1.037 445 V CB -0.211 31.444 31.823 -0.280 0.000 0.682 445 V HN 0.572 nan 8.190 nan 0.000 0.463 446 C N -0.265 118.945 119.300 -0.150 0.000 2.543 446 C HA -0.024 4.436 4.460 0.000 0.000 0.281 446 C C 2.600 177.536 174.990 -0.089 0.000 1.276 446 C CA 0.544 59.497 59.018 -0.109 0.000 1.700 446 C CB -0.584 27.095 27.740 -0.101 0.000 2.093 446 C HN 0.598 nan 8.230 nan 0.000 0.488 447 E N 0.778 120.923 120.200 -0.092 0.000 1.997 447 E HA -0.204 4.146 4.350 0.000 0.000 0.196 447 E C 2.065 178.619 176.600 -0.076 0.000 0.990 447 E CA 0.987 57.342 56.400 -0.076 0.000 0.845 447 E CB -0.384 29.271 29.700 -0.074 0.000 0.795 447 E HN 0.576 nan 8.360 nan 0.000 0.479 448 Q N 0.747 120.493 119.800 -0.090 0.000 2.522 448 Q HA -0.151 4.189 4.340 0.000 0.000 0.216 448 Q C -0.299 175.652 176.000 -0.081 0.000 0.986 448 Q CA 0.614 56.365 55.803 -0.086 0.000 0.901 448 Q CB -0.327 28.347 28.738 -0.106 0.000 0.954 448 Q HN 0.187 nan 8.270 nan 0.000 0.502 449 K N 0.336 120.685 120.400 -0.084 0.000 3.177 449 K HA -0.206 4.114 4.320 0.000 0.000 0.266 449 K C -0.807 175.757 176.600 -0.061 0.000 0.937 449 K CA 0.277 56.528 56.287 -0.061 0.000 0.702 449 K CB -1.813 30.671 32.500 -0.028 0.000 1.365 449 K HN 0.282 nan 8.250 nan 0.000 0.466 450 L N 0.206 121.359 121.223 -0.117 0.000 2.360 450 L HA 0.549 4.889 4.340 0.000 0.000 0.271 450 L C 0.466 177.262 176.870 -0.124 0.000 1.057 450 L CA -0.997 53.769 54.840 -0.123 0.000 0.803 450 L CB 1.314 43.270 42.059 -0.171 0.000 1.207 450 L HN 0.066 nan 8.230 nan 0.000 0.445 451 R N 0.975 121.412 120.500 -0.105 0.000 2.836 451 R HA 0.550 4.890 4.340 0.000 0.000 0.269 451 R C -2.585 173.494 176.300 -0.368 0.000 1.010 451 R CA -2.151 53.800 56.100 -0.248 0.000 0.930 451 R CB 1.075 31.206 30.300 -0.282 0.000 1.218 451 R HN 0.208 nan 8.270 nan 0.000 0.473 452 P HA 0.050 nan 4.420 nan 0.000 0.267 452 P C -0.871 176.226 177.300 -0.338 0.000 1.200 452 P CA -0.137 62.404 63.100 -0.932 0.000 0.772 452 P CB 0.401 30.929 31.700 -1.952 0.000 0.855 453 N N 2.347 120.980 118.700 -0.112 0.000 2.452 453 N HA 0.080 4.820 4.740 0.000 0.000 0.266 453 N C -0.543 175.070 175.510 0.172 0.000 1.175 453 N CA 0.091 53.175 53.050 0.057 0.000 0.945 453 N CB -0.290 38.219 38.487 0.037 0.000 1.063 453 N HN 0.258 nan 8.380 nan 0.000 0.472 454 I N 5.528 126.169 120.570 0.118 0.000 2.278 454 I HA 0.191 4.361 4.170 0.000 0.000 0.296 454 I C -1.692 174.224 176.117 -0.334 0.000 1.121 454 I CA -1.820 59.458 61.300 -0.038 0.000 1.267 454 I CB 0.290 38.414 38.000 0.206 0.000 1.447 454 I HN 0.435 nan 8.210 nan 0.000 0.509 455 P HA -0.108 nan 4.420 nan 0.000 0.267 455 P C 0.460 177.540 177.300 -0.367 0.000 1.175 455 P CA 0.435 63.130 63.100 -0.674 0.000 0.763 455 P CB 0.630 31.638 31.700 -1.154 0.000 0.795 456 N N 2.305 120.901 118.700 -0.174 0.000 2.106 456 N HA -0.159 4.581 4.740 0.000 0.000 0.188 456 N C 1.727 177.247 175.510 0.016 0.000 1.029 456 N CA 1.298 54.319 53.050 -0.048 0.000 0.848 456 N CB -0.249 38.221 38.487 -0.028 0.000 1.007 456 N HN 0.371 nan 8.380 nan 0.000 0.423 457 R N -0.809 119.701 120.500 0.016 0.000 2.170 457 R HA -0.139 4.201 4.340 0.000 0.000 0.242 457 R C 0.867 177.318 176.300 0.253 0.000 1.145 457 R CA 1.283 57.450 56.100 0.112 0.000 0.984 457 R CB -0.911 29.458 30.300 0.115 0.000 0.869 457 R HN 0.284 nan 8.270 nan 0.000 0.455 458 W N 1.543 122.855 121.300 0.020 0.000 2.662 458 W HA -0.023 4.637 4.660 0.000 0.000 0.249 458 W C 1.274 177.802 176.519 0.014 0.000 1.251 458 W CA 0.194 57.548 57.345 0.015 0.000 1.277 458 W CB -0.320 29.156 29.460 0.027 0.000 1.140 458 W HN 0.269 nan 8.180 nan 0.000 0.645 459 Q N -1.045 118.886 119.800 0.218 0.000 2.356 459 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 459 Q C 2.001 178.056 176.000 0.091 0.000 0.901 459 Q CA 0.366 56.248 55.803 0.131 0.000 0.938 459 Q CB -0.169 28.628 28.738 0.099 0.000 1.081 459 Q HN 0.131 nan 8.270 nan 0.000 0.517 460 S N 1.037 116.796 115.700 0.100 0.000 2.456 460 S HA -0.162 4.308 4.470 0.000 0.000 0.232 460 S C 1.419 176.042 174.600 0.038 0.000 1.046 460 S CA 1.551 59.790 58.200 0.065 0.000 1.175 460 S CB -0.446 62.796 63.200 0.070 0.000 1.129 460 S HN 0.677 nan 8.310 nan 0.000 0.420 461 C N 0.706 120.020 119.300 0.023 0.000 2.407 461 C HA 0.738 5.198 4.460 0.000 0.000 0.366 461 C C 1.653 176.638 174.990 -0.008 0.000 1.213 461 C CA -0.791 58.227 59.018 -0.000 0.000 2.011 461 C CB 1.155 28.883 27.740 -0.019 0.000 2.306 461 C HN 0.592 nan 8.230 nan 0.000 0.527 462 E N 1.520 121.710 120.200 -0.016 0.000 2.033 462 E HA -0.136 4.214 4.350 0.000 0.000 0.199 462 E C 2.105 178.681 176.600 -0.040 0.000 1.011 462 E CA 2.610 58.998 56.400 -0.020 0.000 0.815 462 E CB -0.648 29.039 29.700 -0.021 0.000 0.755 462 E HN 0.863 nan 8.360 nan 0.000 0.451 463 A N 1.038 123.821 122.820 -0.063 0.000 1.859 463 A HA -0.230 4.090 4.320 0.000 0.000 0.218 463 A C 2.267 179.772 177.584 -0.131 0.000 1.209 463 A CA 1.973 53.949 52.037 -0.101 0.000 0.639 463 A CB -1.129 17.800 19.000 -0.119 0.000 0.835 463 A HN 0.412 nan 8.150 nan 0.000 0.450 464 L N -0.953 120.182 121.223 -0.146 0.000 2.129 464 L HA -0.198 4.142 4.340 0.000 0.000 0.212 464 L C 2.675 179.496 176.870 -0.081 0.000 1.087 464 L CA 2.171 56.888 54.840 -0.204 0.000 0.757 464 L CB -1.240 40.722 42.059 -0.161 0.000 0.896 464 L HN 0.453 nan 8.230 nan 0.000 0.434 465 R N -1.220 119.271 120.500 -0.016 0.000 2.057 465 R HA -0.091 4.249 4.340 0.000 0.000 0.229 465 R C 2.289 178.592 176.300 0.004 0.000 1.136 465 R CA 1.010 57.128 56.100 0.029 0.000 0.952 465 R CB -0.388 29.931 30.300 0.032 0.000 0.848 465 R HN 0.111 nan 8.270 nan 0.000 0.430 466 V N 1.062 120.960 119.914 -0.026 0.000 2.282 466 V HA -0.365 3.755 4.120 0.000 0.000 0.249 466 V C 2.394 178.466 176.094 -0.037 0.000 1.057 466 V CA 1.775 64.057 62.300 -0.030 0.000 1.032 466 V CB -0.463 31.333 31.823 -0.045 0.000 0.645 466 V HN 0.329 nan 8.190 nan 0.000 0.447 467 M N -0.198 119.355 119.600 -0.078 0.000 2.065 467 M HA -0.168 4.312 4.480 0.000 0.000 0.259 467 M C 2.483 178.763 176.300 -0.033 0.000 1.069 467 M CA 2.424 57.672 55.300 -0.087 0.000 1.110 467 M CB -1.457 31.005 32.600 -0.230 0.000 1.328 467 M HN 0.436 nan 8.290 nan 0.000 0.405 468 A N 0.113 122.939 122.820 0.010 0.000 1.940 468 A HA -0.239 4.081 4.320 0.000 0.000 0.219 468 A C 2.209 179.798 177.584 0.009 0.000 1.176 468 A CA 2.273 54.381 52.037 0.119 0.000 0.631 468 A CB -0.624 18.533 19.000 0.262 0.000 0.814 468 A HN 0.426 nan 8.150 nan 0.000 0.446 469 K N 0.374 120.773 120.400 -0.000 0.000 1.991 469 K HA -0.115 4.205 4.320 0.000 0.000 0.212 469 K C 1.647 178.189 176.600 -0.098 0.000 1.049 469 K CA 2.043 58.315 56.287 -0.024 0.000 0.932 469 K CB -0.637 31.860 32.500 -0.005 0.000 0.717 469 K HN 0.481 nan 8.250 nan 0.000 0.441 470 I N 0.523 121.040 120.570 -0.089 0.000 2.118 470 I HA -0.384 3.786 4.170 0.000 0.000 0.241 470 I C 2.498 178.424 176.117 -0.319 0.000 1.070 470 I CA 2.024 63.244 61.300 -0.132 0.000 1.327 470 I CB -0.403 37.598 38.000 0.002 0.000 1.034 470 I HN 0.266 nan 8.210 nan 0.000 0.405 471 M N -0.055 119.311 119.600 -0.390 0.000 2.108 471 M HA -0.267 4.213 4.480 0.000 0.000 0.257 471 M C 2.458 178.035 176.300 -1.205 0.000 1.071 471 M CA 1.942 56.685 55.300 -0.928 0.000 1.093 471 M CB -0.608 31.470 32.600 -0.871 0.000 1.345 471 M HN 0.190 nan 8.290 nan 0.000 0.403 472 R N 0.327 120.463 120.500 -0.606 0.000 2.073 472 R HA -0.085 4.255 4.340 0.000 0.000 0.229 472 R C 1.551 177.525 176.300 -0.544 0.000 1.120 472 R CA 1.176 57.078 56.100 -0.330 0.000 0.967 472 R CB -0.415 29.841 30.300 -0.072 0.000 0.862 472 R HN 0.541 nan 8.270 nan 0.000 0.436 473 E N -0.155 119.694 120.200 -0.586 0.000 2.505 473 E HA -0.055 4.295 4.350 0.000 0.000 0.197 473 E C 0.968 177.140 176.600 -0.713 0.000 1.111 473 E CA 0.049 55.925 56.400 -0.873 0.000 0.887 473 E CB 0.105 29.600 29.700 -0.341 0.000 0.913 473 E HN 0.313 nan 8.360 nan 0.000 0.517 474 C N -0.652 118.305 119.300 -0.573 0.000 2.937 474 C HA 0.094 4.554 4.460 0.000 0.000 0.426 474 C C 1.346 176.355 174.990 0.032 0.000 1.321 474 C CA -0.555 58.279 59.018 -0.305 0.000 2.082 474 C CB -0.250 27.243 27.740 -0.412 0.000 2.834 474 C HN 0.617 nan 8.230 nan 0.000 0.593 475 W N 0.641 121.876 121.300 -0.108 0.000 3.256 475 W HA 0.299 4.959 4.660 0.000 0.000 0.269 475 W C 0.602 177.250 176.519 0.215 0.000 1.310 475 W CA -1.258 56.161 57.345 0.123 0.000 1.673 475 W CB -1.565 27.938 29.460 0.072 0.000 1.115 475 W HN 0.401 nan 8.180 nan 0.000 0.686 476 Y N 0.595 121.075 120.300 0.299 0.000 2.903 476 Y HA -0.036 4.514 4.550 0.000 0.000 0.338 476 Y C 1.859 177.840 175.900 0.135 0.000 1.265 476 Y CA 0.099 58.303 58.100 0.174 0.000 1.532 476 Y CB 0.592 39.117 38.460 0.108 0.000 1.293 476 Y HN -0.089 nan 8.280 nan 0.000 0.609 477 A N 2.937 125.902 122.820 0.242 0.000 1.930 477 A HA -0.174 4.146 4.320 0.000 0.000 0.217 477 A C 1.070 178.693 177.584 0.065 0.000 1.175 477 A CA 0.860 52.957 52.037 0.099 0.000 0.627 477 A CB -0.258 18.769 19.000 0.045 0.000 0.815 477 A HN 0.759 nan 8.150 nan 0.000 0.443 478 N N 0.409 119.158 118.700 0.083 0.000 2.406 478 N HA 0.218 4.958 4.740 0.000 0.000 0.251 478 N C 1.130 176.698 175.510 0.097 0.000 1.069 478 N CA 0.581 53.659 53.050 0.047 0.000 0.947 478 N CB 1.293 39.781 38.487 0.002 0.000 1.111 478 N HN 0.112 nan 8.380 nan 0.000 0.497 479 G N 3.303 112.135 108.800 0.053 0.000 2.446 479 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 479 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 479 G C 1.292 176.231 174.900 0.066 0.000 1.168 479 G CA 1.016 46.151 45.100 0.057 0.000 0.771 479 G HN 0.712 nan 8.290 nan 0.000 0.551 480 A N 0.656 123.498 122.820 0.037 0.000 2.186 480 A HA 0.320 4.640 4.320 0.000 0.000 0.219 480 A C 2.564 180.188 177.584 0.066 0.000 1.159 480 A CA 2.008 54.064 52.037 0.032 0.000 0.680 480 A CB -0.377 18.630 19.000 0.012 0.000 0.787 480 A HN 0.779 nan 8.150 nan 0.000 0.467 481 A N -0.471 122.418 122.820 0.116 0.000 2.081 481 A HA 0.183 4.503 4.320 0.000 0.000 0.214 481 A C 1.348 179.169 177.584 0.395 0.000 1.158 481 A CA -0.119 52.029 52.037 0.185 0.000 0.724 481 A CB -0.036 19.001 19.000 0.061 0.000 0.826 481 A HN 0.542 nan 8.150 nan 0.000 0.463 482 R N -0.438 120.243 120.500 0.301 0.000 2.738 482 R HA 0.426 4.766 4.340 0.000 0.000 0.268 482 R C -0.412 175.931 176.300 0.071 0.000 1.062 482 R CA -0.403 55.783 56.100 0.144 0.000 1.158 482 R CB 0.287 30.638 30.300 0.086 0.000 1.046 482 R HN 0.310 nan 8.270 nan 0.000 0.493 483 L N 0.640 121.859 121.223 -0.008 0.000 2.476 483 L HA 0.128 4.468 4.340 0.000 0.000 0.264 483 L C 0.983 177.860 176.870 0.012 0.000 1.224 483 L CA -0.007 54.831 54.840 -0.002 0.000 0.821 483 L CB 0.433 42.464 42.059 -0.046 0.000 1.101 483 L HN 0.758 nan 8.230 nan 0.000 0.488 484 T N -1.934 112.635 114.554 0.025 0.000 2.944 484 T HA 0.502 4.852 4.350 0.000 0.000 0.284 484 T C 0.894 175.617 174.700 0.039 0.000 1.010 484 T CA -0.281 61.847 62.100 0.047 0.000 1.025 484 T CB 1.723 70.622 68.868 0.053 0.000 1.079 484 T HN 0.613 nan 8.240 nan 0.000 0.516 485 A N 1.049 123.909 122.820 0.066 0.000 1.883 485 A HA 0.013 4.333 4.320 0.000 0.000 0.217 485 A C 2.239 179.835 177.584 0.020 0.000 1.186 485 A CA 1.423 53.468 52.037 0.014 0.000 0.624 485 A CB -1.168 17.806 19.000 -0.043 0.000 0.822 485 A HN 0.889 nan 8.150 nan 0.000 0.444 486 L N -1.252 119.993 121.223 0.037 0.000 2.083 486 L HA -0.211 4.130 4.340 0.000 0.000 0.209 486 L C 2.753 179.642 176.870 0.032 0.000 1.083 486 L CA 1.794 56.655 54.840 0.034 0.000 0.752 486 L CB -0.231 41.851 42.059 0.038 0.000 0.899 486 L HN 0.419 nan 8.230 nan 0.000 0.433 487 R N 0.599 121.118 120.500 0.031 0.000 2.070 487 R HA -0.166 4.174 4.340 0.000 0.000 0.232 487 R C 2.045 178.361 176.300 0.028 0.000 1.138 487 R CA 1.984 58.100 56.100 0.027 0.000 0.936 487 R CB -0.739 29.575 30.300 0.024 0.000 0.839 487 R HN 0.349 nan 8.270 nan 0.000 0.429 488 I N 0.891 121.478 120.570 0.029 0.000 2.208 488 I HA -0.301 3.869 4.170 0.000 0.000 0.245 488 I C 2.515 178.672 176.117 0.068 0.000 1.097 488 I CA 1.576 62.907 61.300 0.052 0.000 1.363 488 I CB -0.479 37.554 38.000 0.055 0.000 1.051 488 I HN 0.288 nan 8.210 nan 0.000 0.413 489 K N 1.727 122.161 120.400 0.057 0.000 2.063 489 K HA -0.262 4.058 4.320 0.000 0.000 0.208 489 K C 2.173 178.795 176.600 0.037 0.000 1.048 489 K CA 1.725 58.044 56.287 0.053 0.000 0.928 489 K CB -0.021 32.507 32.500 0.046 0.000 0.713 489 K HN 0.167 nan 8.250 nan 0.000 0.442 490 K N 0.069 120.489 120.400 0.032 0.000 1.984 490 K HA -0.129 4.191 4.320 0.000 0.000 0.209 490 K C 2.197 178.807 176.600 0.017 0.000 1.046 490 K CA 2.097 58.398 56.287 0.024 0.000 0.934 490 K CB -0.337 32.177 32.500 0.023 0.000 0.717 490 K HN 0.335 nan 8.250 nan 0.000 0.438 491 T N -0.369 114.196 114.554 0.019 0.000 2.915 491 T HA -0.122 4.228 4.350 0.000 0.000 0.269 491 T C 1.760 176.461 174.700 0.003 0.000 1.071 491 T CA 0.952 63.058 62.100 0.011 0.000 1.132 491 T CB -0.096 68.779 68.868 0.013 0.000 0.878 491 T HN 0.121 nan 8.240 nan 0.000 0.479 492 L N 1.104 122.332 121.223 0.009 0.000 2.240 492 L HA 0.313 4.653 4.340 0.000 0.000 0.211 492 L C 2.835 179.691 176.870 -0.022 0.000 1.106 492 L CA 1.313 56.145 54.840 -0.013 0.000 0.793 492 L CB -0.837 41.222 42.059 0.001 0.000 0.927 492 L HN 0.380 nan 8.230 nan 0.000 0.446 493 S N -1.518 114.179 115.700 -0.005 0.000 2.406 493 S HA -0.184 4.286 4.470 0.000 0.000 0.228 493 S C 1.927 176.521 174.600 -0.011 0.000 1.020 493 S CA 1.095 59.291 58.200 -0.007 0.000 0.965 493 S CB 0.008 63.212 63.200 0.007 0.000 0.798 493 S HN 0.492 nan 8.310 nan 0.000 0.488 494 Q N 1.018 120.812 119.800 -0.009 0.000 1.990 494 Q HA 0.020 4.360 4.340 0.000 0.000 0.200 494 Q C 2.064 178.053 176.000 -0.019 0.000 0.980 494 Q CA 1.605 57.402 55.803 -0.010 0.000 0.832 494 Q CB -0.794 27.941 28.738 -0.005 0.000 0.897 494 Q HN 0.503 nan 8.270 nan 0.000 0.427 495 L N 0.004 121.212 121.223 -0.026 0.000 2.043 495 L HA -0.154 4.186 4.340 0.000 0.000 0.212 495 L C 2.212 179.057 176.870 -0.043 0.000 1.075 495 L CA 2.493 57.312 54.840 -0.037 0.000 0.752 495 L CB -1.221 40.808 42.059 -0.050 0.000 0.891 495 L HN 0.286 nan 8.230 nan 0.000 0.432 496 S N -1.587 114.085 115.700 -0.045 0.000 2.474 496 S HA -0.202 4.268 4.470 0.000 0.000 0.235 496 S C 1.961 176.540 174.600 -0.035 0.000 0.997 496 S CA 1.238 59.409 58.200 -0.048 0.000 0.949 496 S CB -0.286 62.884 63.200 -0.050 0.000 0.766 496 S HN 0.728 nan 8.310 nan 0.000 0.517 497 Q N 0.009 119.793 119.800 -0.027 0.000 2.269 497 Q HA 0.105 4.445 4.340 0.000 0.000 0.201 497 Q C 1.261 177.249 176.000 -0.020 0.000 0.946 497 Q CA 0.583 56.374 55.803 -0.020 0.000 0.877 497 Q CB 0.027 28.757 28.738 -0.014 0.000 0.963 497 Q HN 0.607 nan 8.270 nan 0.000 0.472 498 Q N 0.086 119.872 119.800 -0.022 0.000 2.344 498 Q HA -0.035 4.305 4.340 0.000 0.000 0.212 498 Q C -0.286 175.699 176.000 -0.024 0.000 0.943 498 Q CA 0.468 56.258 55.803 -0.021 0.000 0.955 498 Q CB 0.388 29.114 28.738 -0.021 0.000 1.000 498 Q HN 0.375 nan 8.270 nan 0.000 0.488 499 E N -1.039 119.145 120.200 -0.026 0.000 2.594 499 E HA 0.199 4.549 4.350 0.000 0.000 0.173 499 E C 0.087 176.671 176.600 -0.028 0.000 0.905 499 E CA 0.027 56.409 56.400 -0.028 0.000 1.344 499 E CB 1.296 30.974 29.700 -0.036 0.000 1.156 499 E HN 0.334 nan 8.360 nan 0.000 0.578 500 G N 0.000 108.785 108.800 -0.024 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 45.086 45.100 -0.023 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925