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 2x7o_1_D 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 0.000 176.176 176.117 0.098 0.000 1.063 171 I CA 0.000 61.374 61.300 0.124 0.000 1.566 171 I CB 0.000 38.136 38.000 0.227 0.000 1.214 172 S N 3.072 118.820 115.700 0.081 0.000 2.600 172 S HA 0.463 4.933 4.470 -0.000 0.000 0.265 172 S C -0.073 174.558 174.600 0.052 0.000 1.325 172 S CA -0.651 57.582 58.200 0.056 0.000 1.002 172 S CB 0.877 64.105 63.200 0.047 0.000 0.921 172 S HN 0.504 nan 8.310 nan 0.000 0.554 173 E N 0.336 120.552 120.200 0.026 0.000 2.384 173 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 173 E C 1.279 177.888 176.600 0.016 0.000 1.012 173 E CA 0.959 57.364 56.400 0.007 0.000 0.901 173 E CB 0.089 29.787 29.700 -0.004 0.000 0.967 173 E HN 1.039 nan 8.360 nan 0.000 0.435 174 G N 2.466 111.270 108.800 0.006 0.000 2.195 174 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 174 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 174 G C 0.376 175.304 174.900 0.047 0.000 0.984 174 G CA 0.177 45.287 45.100 0.015 0.000 0.633 174 G HN 0.546 nan 8.290 nan 0.000 0.525 175 T N 2.461 117.066 114.554 0.084 0.000 2.870 175 T HA 0.511 4.861 4.350 -0.000 0.000 0.300 175 T C 0.729 175.577 174.700 0.248 0.000 0.989 175 T CA 0.800 62.993 62.100 0.156 0.000 1.139 175 T CB 1.366 70.350 68.868 0.193 0.000 0.920 175 T HN 0.904 nan 8.240 nan 0.000 0.537 176 T N 0.728 115.428 114.554 0.242 0.000 2.950 176 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 176 T C 1.180 176.064 174.700 0.307 0.000 1.035 176 T CA -1.049 61.243 62.100 0.319 0.000 1.028 176 T CB 1.262 70.229 68.868 0.165 0.000 1.109 176 T HN 0.258 nan 8.240 nan 0.000 0.514 177 L N 0.704 122.117 121.223 0.318 0.000 2.083 177 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 177 L C 2.647 179.537 176.870 0.033 0.000 1.083 177 L CA 1.788 56.668 54.840 0.067 0.000 0.752 177 L CB -0.564 41.561 42.059 0.111 0.000 0.899 177 L HN 0.793 nan 8.230 nan 0.000 0.433 178 K N -0.767 119.677 120.400 0.073 0.000 2.147 178 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 178 K C 1.643 178.281 176.600 0.063 0.000 1.049 178 K CA 1.497 57.818 56.287 0.057 0.000 0.936 178 K CB -0.027 32.503 32.500 0.051 0.000 0.722 178 K HN 0.399 nan 8.250 nan 0.000 0.446 179 D N 0.464 120.905 120.400 0.069 0.000 2.149 179 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 179 D C 1.827 178.188 176.300 0.102 0.000 0.972 179 D CA 0.848 54.894 54.000 0.078 0.000 0.835 179 D CB 0.041 40.883 40.800 0.070 0.000 0.966 179 D HN 0.171 nan 8.370 nan 0.000 0.476 180 L N 0.495 121.747 121.223 0.047 0.000 2.141 180 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 180 L C 2.410 179.284 176.870 0.006 0.000 1.094 180 L CA 0.515 55.353 54.840 -0.004 0.000 0.763 180 L CB -0.177 41.806 42.059 -0.126 0.000 0.908 180 L HN -0.022 nan 8.230 nan 0.000 0.437 181 I N -1.575 119.010 120.570 0.025 0.000 2.226 181 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 181 I C 2.442 178.604 176.117 0.075 0.000 1.100 181 I CA 1.427 62.748 61.300 0.034 0.000 1.374 181 I CB -0.325 37.697 38.000 0.038 0.000 1.057 181 I HN 0.171 nan 8.210 nan 0.000 0.413 182 Y N 1.594 121.892 120.300 -0.004 0.000 2.242 182 Y HA -0.267 4.283 4.550 -0.000 0.000 0.291 182 Y C 2.206 178.108 175.900 0.005 0.000 1.137 182 Y CA 1.578 59.680 58.100 0.003 0.000 1.181 182 Y CB -0.205 38.259 38.460 0.007 0.000 0.989 182 Y HN 0.187 nan 8.280 nan 0.000 0.527 183 D N 0.104 120.559 120.400 0.092 0.000 2.218 183 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 183 D C 2.040 178.316 176.300 -0.040 0.000 0.976 183 D CA 1.961 55.976 54.000 0.026 0.000 0.853 183 D CB -0.150 40.686 40.800 0.059 0.000 0.939 183 D HN 0.633 nan 8.370 nan 0.000 0.481 184 M N -1.462 118.116 119.600 -0.037 0.000 2.545 184 M HA 0.107 4.587 4.480 -0.000 0.000 0.264 184 M C 1.879 178.151 176.300 -0.047 0.000 1.155 184 M CA 0.683 55.966 55.300 -0.029 0.000 1.162 184 M CB -0.109 32.490 32.600 -0.002 0.000 1.330 184 M HN -0.328 nan 8.290 nan 0.000 0.479 185 T N 1.274 115.782 114.554 -0.076 0.000 2.770 185 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 185 T C 1.911 176.527 174.700 -0.139 0.000 1.039 185 T CA 2.130 64.180 62.100 -0.082 0.000 1.142 185 T CB -0.526 68.304 68.868 -0.063 0.000 0.868 185 T HN 0.669 nan 8.240 nan 0.000 0.435 186 T N -0.194 114.194 114.554 -0.278 0.000 3.169 186 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 186 T C 0.946 175.531 174.700 -0.192 0.000 1.111 186 T CA -0.226 61.689 62.100 -0.308 0.000 1.010 186 T CB -0.120 68.372 68.868 -0.626 0.000 0.984 186 T HN 0.159 nan 8.240 nan 0.000 0.537 187 S N -0.051 115.571 115.700 -0.131 0.000 2.608 187 S HA 0.494 4.964 4.470 -0.000 0.000 0.261 187 S C 1.891 176.464 174.600 -0.045 0.000 1.314 187 S CA -0.030 58.128 58.200 -0.071 0.000 0.992 187 S CB 0.427 63.600 63.200 -0.045 0.000 0.935 187 S HN 0.446 nan 8.310 nan 0.000 0.564 188 G N 1.230 110.014 108.800 -0.027 0.000 2.446 188 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 188 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 188 G C 0.413 175.307 174.900 -0.011 0.000 1.168 188 G CA 0.992 46.083 45.100 -0.016 0.000 0.771 188 G HN 1.000 nan 8.290 nan 0.000 0.551 189 S N -0.380 115.315 115.700 -0.008 0.000 2.437 189 S HA 0.542 5.012 4.470 -0.000 0.000 0.305 189 S C 0.872 175.472 174.600 0.001 0.000 1.109 189 S CA -0.031 58.168 58.200 -0.002 0.000 1.099 189 S CB 1.881 65.081 63.200 0.000 0.000 1.004 189 S HN 0.347 nan 8.310 nan 0.000 0.475 190 G N 2.000 110.805 108.800 0.008 0.000 3.094 190 G HA2 0.183 4.143 3.960 -0.000 0.000 0.208 190 G HA3 0.183 4.143 3.960 -0.000 0.000 0.208 190 G C 0.605 175.525 174.900 0.033 0.000 1.189 190 G CA 0.089 45.201 45.100 0.020 0.000 0.856 190 G HN 0.905 nan 8.290 nan 0.000 0.510 191 S N -0.738 114.978 115.700 0.027 0.000 2.661 191 S HA 0.660 5.130 4.470 -0.000 0.000 0.265 191 S C 0.955 175.590 174.600 0.059 0.000 1.225 191 S CA -0.207 58.016 58.200 0.037 0.000 0.986 191 S CB 1.147 64.360 63.200 0.023 0.000 1.008 191 S HN 0.321 nan 8.310 nan 0.000 0.565 192 G N -0.650 108.204 108.800 0.090 0.000 2.653 192 G HA2 0.439 4.399 3.960 -0.000 0.000 0.265 192 G HA3 0.439 4.399 3.960 -0.000 0.000 0.265 192 G C -0.227 174.718 174.900 0.074 0.000 1.237 192 G CA -1.024 44.154 45.100 0.130 0.000 0.946 192 G HN 0.716 nan 8.290 nan 0.000 0.522 193 L N 0.982 122.237 121.223 0.053 0.000 2.483 193 L HA 0.173 4.513 4.340 -0.000 0.000 0.275 193 L C -1.636 175.250 176.870 0.027 0.000 1.220 193 L CA -1.148 53.700 54.840 0.013 0.000 0.833 193 L CB 0.470 42.507 42.059 -0.037 0.000 1.102 193 L HN 0.285 nan 8.230 nan 0.000 0.490 194 P HA 0.005 nan 4.420 nan 0.000 0.268 194 P C 0.660 177.979 177.300 0.033 0.000 1.208 194 P CA -0.124 62.992 63.100 0.027 0.000 0.777 194 P CB 0.490 32.203 31.700 0.021 0.000 0.875 195 L N 1.585 122.834 121.223 0.043 0.000 2.081 195 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 195 L C 2.241 179.138 176.870 0.045 0.000 1.080 195 L CA 1.468 56.340 54.840 0.054 0.000 0.754 195 L CB -0.656 41.437 42.059 0.057 0.000 0.893 195 L HN 0.394 nan 8.230 nan 0.000 0.433 196 L N -1.220 120.024 121.223 0.035 0.000 2.109 196 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 196 L C 2.281 179.168 176.870 0.028 0.000 1.086 196 L CA 1.003 55.862 54.840 0.031 0.000 0.760 196 L CB -0.026 42.050 42.059 0.028 0.000 0.910 196 L HN -0.057 nan 8.230 nan 0.000 0.437 197 V N -0.833 119.093 119.914 0.021 0.000 2.358 197 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 197 V C 2.403 178.489 176.094 -0.014 0.000 1.047 197 V CA 1.748 64.053 62.300 0.008 0.000 1.035 197 V CB -0.679 31.141 31.823 -0.005 0.000 0.658 197 V HN 0.497 nan 8.190 nan 0.000 0.452 198 Q N -0.301 119.493 119.800 -0.010 0.000 2.124 198 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 198 Q C 2.500 178.505 176.000 0.009 0.000 0.977 198 Q CA 1.693 57.485 55.803 -0.018 0.000 0.850 198 Q CB -0.211 28.542 28.738 0.026 0.000 0.901 198 Q HN 0.516 nan 8.270 nan 0.000 0.429 199 R N -0.209 120.308 120.500 0.028 0.000 2.092 199 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 199 R C 2.020 178.331 176.300 0.017 0.000 1.119 199 R CA 1.596 57.710 56.100 0.024 0.000 0.970 199 R CB 0.072 30.388 30.300 0.026 0.000 0.864 199 R HN 0.205 nan 8.270 nan 0.000 0.440 200 T N 0.825 115.401 114.554 0.037 0.000 2.770 200 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 200 T C 1.811 176.600 174.700 0.148 0.000 1.039 200 T CA 1.293 63.441 62.100 0.079 0.000 1.142 200 T CB -0.117 68.808 68.868 0.095 0.000 0.868 200 T HN 0.144 nan 8.240 nan 0.000 0.435 201 I N 1.790 122.413 120.570 0.089 0.000 2.127 201 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 201 I C 2.977 179.186 176.117 0.153 0.000 1.075 201 I CA 1.333 62.657 61.300 0.040 0.000 1.334 201 I CB -0.557 37.217 38.000 -0.377 0.000 1.040 201 I HN 0.184 nan 8.210 nan 0.000 0.405 202 A N 0.613 123.482 122.820 0.081 0.000 1.978 202 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 202 A C 2.267 179.814 177.584 -0.061 0.000 1.170 202 A CA 1.557 53.658 52.037 0.108 0.000 0.636 202 A CB -0.571 18.471 19.000 0.069 0.000 0.810 202 A HN 0.380 nan 8.150 nan 0.000 0.448 203 R N -1.084 119.379 120.500 -0.061 0.000 2.320 203 R HA 0.107 4.447 4.340 -0.000 0.000 0.211 203 R C 0.823 177.124 176.300 0.002 0.000 0.931 203 R CA 0.942 56.974 56.100 -0.113 0.000 1.071 203 R CB 0.072 30.307 30.300 -0.108 0.000 1.025 203 R HN 0.469 nan 8.270 nan 0.000 0.495 204 T N -0.150 114.484 114.554 0.133 0.000 2.969 204 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 204 T C 0.663 175.457 174.700 0.157 0.000 1.021 204 T CA -0.228 61.951 62.100 0.131 0.000 1.003 204 T CB 0.441 69.422 68.868 0.188 0.000 1.040 204 T HN -0.013 nan 8.240 nan 0.000 0.492 205 I N 3.105 123.870 120.570 0.325 0.000 2.742 205 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 205 I C -0.209 176.041 176.117 0.222 0.000 1.186 205 I CA 0.050 61.550 61.300 0.334 0.000 1.417 205 I CB 0.462 38.715 38.000 0.422 0.000 1.377 205 I HN -0.067 nan 8.210 nan 0.000 0.556 206 V N 8.384 128.378 119.914 0.134 0.000 2.368 206 V HA 0.186 4.306 4.120 -0.000 0.000 0.266 206 V C 0.355 176.506 176.094 0.096 0.000 1.045 206 V CA -0.568 61.785 62.300 0.088 0.000 0.899 206 V CB 0.694 32.536 31.823 0.032 0.000 1.006 206 V HN 0.433 nan 8.190 nan 0.000 0.470 207 L N 5.358 126.645 121.223 0.107 0.000 2.410 207 L HA 0.181 4.521 4.340 -0.000 0.000 0.273 207 L C 1.325 178.268 176.870 0.122 0.000 1.144 207 L CA 0.131 55.033 54.840 0.103 0.000 0.863 207 L CB 0.634 42.712 42.059 0.032 0.000 1.140 207 L HN 0.670 nan 8.230 nan 0.000 0.463 208 Q N 2.983 122.860 119.800 0.128 0.000 2.252 208 Q HA 0.135 4.475 4.340 -0.000 0.000 0.195 208 Q C -0.058 176.025 176.000 0.137 0.000 0.974 208 Q CA 0.776 56.635 55.803 0.092 0.000 0.846 208 Q CB 0.482 29.229 28.738 0.016 0.000 0.943 208 Q HN 0.812 nan 8.270 nan 0.000 0.516 209 E N -0.832 119.452 120.200 0.140 0.000 2.407 209 E HA 0.400 4.750 4.350 -0.000 0.000 0.279 209 E C -1.298 175.186 176.600 -0.193 0.000 1.012 209 E CA -0.537 55.882 56.400 0.031 0.000 0.800 209 E CB 1.285 30.961 29.700 -0.040 0.000 1.276 209 E HN -0.123 nan 8.360 nan 0.000 0.452 210 S N 1.376 116.641 115.700 -0.725 0.000 2.455 210 S HA 0.146 4.616 4.470 -0.000 0.000 0.278 210 S C 0.416 174.705 174.600 -0.518 0.000 1.216 210 S CA -0.416 57.065 58.200 -1.198 0.000 1.055 210 S CB 0.134 62.441 63.200 -1.489 0.000 0.939 210 S HN 0.572 nan 8.310 nan 0.000 0.494 211 I N 5.288 125.651 120.570 -0.345 0.000 2.703 211 I HA 0.382 4.552 4.170 -0.000 0.000 0.259 211 I C 1.039 177.098 176.117 -0.098 0.000 1.151 211 I CA 1.044 62.269 61.300 -0.125 0.000 1.470 211 I CB 0.093 38.109 38.000 0.027 0.000 1.112 211 I HN 0.800 nan 8.210 nan 0.000 0.437 212 G N -0.543 108.170 108.800 -0.145 0.000 2.342 212 G HA2 0.345 4.305 3.960 -0.000 0.000 0.297 212 G HA3 0.345 4.305 3.960 -0.000 0.000 0.297 212 G C -1.662 173.182 174.900 -0.093 0.000 1.313 212 G CA -0.719 44.329 45.100 -0.086 0.000 0.830 212 G HN -0.067 nan 8.290 nan 0.000 0.506 213 K N -0.745 119.624 120.400 -0.051 0.000 2.523 213 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 213 K C -0.052 176.530 176.600 -0.030 0.000 0.932 213 K CA -0.177 56.085 56.287 -0.042 0.000 0.812 213 K CB 2.187 34.663 32.500 -0.041 0.000 1.326 213 K HN 0.965 nan 8.250 nan 0.000 0.433 214 G N 1.370 110.151 108.800 -0.032 0.000 3.234 214 G HA2 0.227 4.187 3.960 -0.000 0.000 0.159 214 G HA3 0.227 4.187 3.960 -0.000 0.000 0.159 214 G C 0.344 175.191 174.900 -0.088 0.000 1.175 214 G CA -0.435 44.639 45.100 -0.043 0.000 0.900 214 G HN 0.675 nan 8.290 nan 0.000 0.621 215 R N -1.329 119.071 120.500 -0.168 0.000 2.161 215 R HA 0.293 4.633 4.340 -0.000 0.000 0.213 215 R C -0.260 175.745 176.300 -0.492 0.000 1.055 215 R CA 0.607 56.471 56.100 -0.392 0.000 0.996 215 R CB -0.079 29.867 30.300 -0.590 0.000 0.901 215 R HN 0.229 nan 8.270 nan 0.000 0.456 216 F N 1.268 121.274 119.950 0.093 0.000 2.507 216 F HA 0.550 5.077 4.527 -0.000 0.000 0.328 216 F C 0.783 176.532 175.800 -0.085 0.000 1.136 216 F CA -0.263 57.818 58.000 0.136 0.000 0.930 216 F CB 2.266 41.476 39.000 0.350 0.000 1.166 216 F HN 0.355 nan 8.300 nan 0.000 0.436 217 G N 2.589 111.427 108.800 0.063 0.000 2.698 217 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.233 217 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.233 217 G C -1.065 173.771 174.900 -0.107 0.000 1.352 217 G CA -0.493 44.492 45.100 -0.192 0.000 0.879 217 G HN 0.826 nan 8.290 nan 0.000 0.567 218 E N -1.427 118.728 120.200 -0.075 0.000 2.275 218 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 218 E C -0.329 176.329 176.600 0.098 0.000 0.882 218 E CA -0.888 55.536 56.400 0.039 0.000 0.758 218 E CB 1.891 31.702 29.700 0.185 0.000 1.195 218 E HN 0.617 nan 8.360 nan 0.000 0.419 219 V N 4.001 123.924 119.914 0.015 0.000 2.498 219 V HA 0.330 4.450 4.120 -0.000 0.000 0.279 219 V C -0.656 175.440 176.094 0.004 0.000 1.048 219 V CA -0.253 62.076 62.300 0.048 0.000 0.967 219 V CB 0.146 31.989 31.823 0.033 0.000 0.988 219 V HN 0.585 nan 8.190 nan 0.000 0.473 220 W N 3.010 124.246 121.300 -0.107 0.000 2.761 220 W HA 0.625 5.285 4.660 -0.000 0.000 0.340 220 W C 0.175 176.633 176.519 -0.103 0.000 1.072 220 W CA -0.874 56.405 57.345 -0.110 0.000 1.215 220 W CB 1.522 30.876 29.460 -0.178 0.000 1.420 220 W HN 0.366 nan 8.180 nan 0.000 0.519 221 R N 1.780 122.339 120.500 0.098 0.000 2.202 221 R HA 0.593 4.933 4.340 -0.000 0.000 0.334 221 R C 0.205 176.488 176.300 -0.028 0.000 1.036 221 R CA -0.083 55.971 56.100 -0.076 0.000 0.878 221 R CB 0.070 30.244 30.300 -0.211 0.000 1.067 221 R HN 0.726 nan 8.270 nan 0.000 0.457 222 G N 2.654 111.421 108.800 -0.055 0.000 2.568 222 G HA2 0.425 4.385 3.960 -0.000 0.000 0.313 222 G HA3 0.425 4.385 3.960 -0.000 0.000 0.313 222 G C -1.214 173.683 174.900 -0.004 0.000 1.227 222 G CA -0.625 44.482 45.100 0.011 0.000 0.979 222 G HN 0.467 nan 8.290 nan 0.000 0.486 223 K N 0.045 120.480 120.400 0.059 0.000 2.613 223 K HA 0.165 4.485 4.320 -0.000 0.000 0.248 223 K C -1.989 174.692 176.600 0.136 0.000 0.959 223 K CA -0.451 55.876 56.287 0.067 0.000 0.855 223 K CB 2.407 34.915 32.500 0.013 0.000 1.143 223 K HN 0.516 nan 8.250 nan 0.000 0.437 224 W N 4.547 125.848 121.300 0.002 0.000 2.283 224 W HA 0.230 4.890 4.660 -0.000 0.000 0.317 224 W C 0.080 176.601 176.519 0.004 0.000 1.042 224 W CA -0.172 57.180 57.345 0.011 0.000 1.348 224 W CB 0.600 30.069 29.460 0.015 0.000 1.216 224 W HN 0.640 nan 8.180 nan 0.000 0.404 225 R N 4.659 124.896 120.500 -0.438 0.000 3.422 225 R HA -0.243 4.097 4.340 -0.000 0.000 0.267 225 R C 1.039 177.266 176.300 -0.122 0.000 1.074 225 R CA 1.092 56.954 56.100 -0.397 0.000 0.718 225 R CB -1.727 28.180 30.300 -0.654 0.000 1.157 225 R HN 1.206 nan 8.270 nan 0.000 0.440 226 G N -0.586 108.176 108.800 -0.065 0.000 2.454 226 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.225 226 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.225 226 G C 0.050 174.964 174.900 0.024 0.000 1.138 226 G CA 0.356 45.445 45.100 -0.018 0.000 0.667 226 G HN 0.468 nan 8.290 nan 0.000 0.512 227 E N 1.983 122.226 120.200 0.071 0.000 2.384 227 E HA 0.426 4.776 4.350 -0.000 0.000 0.266 227 E C 0.207 176.857 176.600 0.083 0.000 1.012 227 E CA -0.048 56.408 56.400 0.094 0.000 0.901 227 E CB 0.654 30.439 29.700 0.143 0.000 0.967 227 E HN 0.543 nan 8.360 nan 0.000 0.435 228 E N 1.406 121.635 120.200 0.048 0.000 2.360 228 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 228 E C -0.846 175.765 176.600 0.018 0.000 1.022 228 E CA -0.049 56.337 56.400 -0.024 0.000 0.887 228 E CB 1.352 31.028 29.700 -0.040 0.000 0.990 228 E HN 0.073 nan 8.360 nan 0.000 0.426 229 V N 1.498 121.386 119.914 -0.044 0.000 3.049 229 V HA 0.629 4.749 4.120 -0.000 0.000 0.309 229 V C -1.458 174.638 176.094 0.003 0.000 1.148 229 V CA -0.579 61.734 62.300 0.022 0.000 0.990 229 V CB 2.200 34.054 31.823 0.053 0.000 1.039 229 V HN 0.745 nan 8.190 nan 0.000 0.430 230 A N 4.115 126.978 122.820 0.071 0.000 2.288 230 A HA 0.832 5.152 4.320 -0.000 0.000 0.320 230 A C -1.114 176.497 177.584 0.044 0.000 1.217 230 A CA -0.430 51.667 52.037 0.099 0.000 0.840 230 A CB 1.339 20.438 19.000 0.165 0.000 1.179 230 A HN 0.896 nan 8.150 nan 0.000 0.504 231 V N 2.947 122.874 119.914 0.022 0.000 2.531 231 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 231 V C -0.043 176.015 176.094 -0.059 0.000 1.034 231 V CA -0.633 61.627 62.300 -0.066 0.000 0.865 231 V CB 1.830 33.500 31.823 -0.255 0.000 0.995 231 V HN 0.895 nan 8.190 nan 0.000 0.424 232 K N 5.175 125.562 120.400 -0.023 0.000 2.334 232 K HA 0.577 4.897 4.320 -0.000 0.000 0.265 232 K C -0.918 175.625 176.600 -0.095 0.000 1.039 232 K CA -0.486 55.780 56.287 -0.036 0.000 0.920 232 K CB 0.730 33.260 32.500 0.050 0.000 1.160 232 K HN 0.614 nan 8.250 nan 0.000 0.451 233 I N 5.519 125.961 120.570 -0.212 0.000 2.301 233 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 233 I C -0.389 175.696 176.117 -0.052 0.000 1.046 233 I CA -0.438 60.738 61.300 -0.207 0.000 1.282 233 I CB 0.231 37.980 38.000 -0.418 0.000 1.409 233 I HN 0.382 nan 8.210 nan 0.000 0.484 234 F N 3.791 123.812 119.950 0.118 0.000 2.379 234 F HA 0.329 4.856 4.527 -0.000 0.000 0.332 234 F C 1.119 176.972 175.800 0.089 0.000 1.096 234 F CA -0.067 58.023 58.000 0.149 0.000 1.105 234 F CB 1.141 40.267 39.000 0.211 0.000 1.189 234 F HN 0.352 nan 8.300 nan 0.000 0.515 235 S N 0.378 116.245 115.700 0.278 0.000 2.603 235 S HA 0.057 4.527 4.470 -0.000 0.000 0.268 235 S C 1.204 175.872 174.600 0.114 0.000 1.317 235 S CA -0.204 58.094 58.200 0.163 0.000 1.012 235 S CB 1.239 64.523 63.200 0.140 0.000 0.926 235 S HN 0.772 nan 8.310 nan 0.000 0.539 236 S N 1.972 117.692 115.700 0.033 0.000 2.399 236 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 236 S C 1.589 176.183 174.600 -0.010 0.000 1.022 236 S CA 0.778 58.964 58.200 -0.022 0.000 0.983 236 S CB -0.262 62.891 63.200 -0.079 0.000 0.803 236 S HN 0.626 nan 8.310 nan 0.000 0.480 237 R N 2.020 122.529 120.500 0.014 0.000 2.090 237 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 237 R C 1.347 177.686 176.300 0.066 0.000 1.110 237 R CA 1.427 57.544 56.100 0.028 0.000 0.973 237 R CB -0.231 30.090 30.300 0.035 0.000 0.869 237 R HN 0.777 nan 8.270 nan 0.000 0.440 238 E N 1.585 121.859 120.200 0.123 0.000 2.368 238 E HA -0.027 4.323 4.350 -0.000 0.000 0.283 238 E C 0.180 176.848 176.600 0.114 0.000 1.476 238 E CA -0.062 56.425 56.400 0.146 0.000 1.786 238 E CB 0.190 30.066 29.700 0.294 0.000 1.518 238 E HN 0.492 nan 8.360 nan 0.000 0.456 239 E N 0.798 121.040 120.200 0.070 0.000 2.208 239 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 239 E C 1.980 178.670 176.600 0.151 0.000 0.988 239 E CA 0.251 56.710 56.400 0.099 0.000 0.828 239 E CB -0.033 29.694 29.700 0.046 0.000 0.763 239 E HN 0.124 nan 8.360 nan 0.000 0.478 240 R N 1.259 121.790 120.500 0.052 0.000 2.081 240 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 240 R C 2.165 178.435 176.300 -0.049 0.000 1.131 240 R CA 1.903 58.023 56.100 0.034 0.000 0.960 240 R CB -0.380 29.911 30.300 -0.015 0.000 0.856 240 R HN 0.127 nan 8.270 nan 0.000 0.436 241 S N -0.794 114.780 115.700 -0.210 0.000 2.406 241 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 241 S C 1.304 175.685 174.600 -0.365 0.000 1.020 241 S CA 1.040 59.032 58.200 -0.347 0.000 0.965 241 S CB -0.396 62.432 63.200 -0.620 0.000 0.798 241 S HN 0.568 nan 8.310 nan 0.000 0.488 242 W N 1.593 122.468 121.300 -0.708 0.000 2.407 242 W HA -0.059 4.601 4.660 -0.000 0.000 0.305 242 W C 1.813 178.136 176.519 -0.328 0.000 1.196 242 W CA 0.835 57.619 57.345 -0.935 0.000 1.311 242 W CB -0.584 28.418 29.460 -0.763 0.000 1.135 242 W HN 0.248 nan 8.180 nan 0.000 0.514 243 F N 1.710 121.479 119.950 -0.302 0.000 2.113 243 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 243 F C 2.469 178.044 175.800 -0.376 0.000 1.103 243 F CA 2.197 59.938 58.000 -0.432 0.000 1.248 243 F CB -0.753 38.190 39.000 -0.094 0.000 0.999 243 F HN -0.265 nan 8.300 nan 0.000 0.475 244 R N 0.271 120.544 120.500 -0.379 0.000 2.091 244 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 244 R C 2.288 178.335 176.300 -0.421 0.000 1.136 244 R CA 1.966 57.822 56.100 -0.407 0.000 0.959 244 R CB -0.636 29.548 30.300 -0.193 0.000 0.856 244 R HN 0.456 nan 8.270 nan 0.000 0.437 245 E N -0.121 119.877 120.200 -0.337 0.000 2.072 245 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 245 E C 1.928 178.365 176.600 -0.272 0.000 0.982 245 E CA 0.930 57.209 56.400 -0.201 0.000 0.803 245 E CB 0.020 29.732 29.700 0.020 0.000 0.755 245 E HN 0.339 nan 8.360 nan 0.000 0.453 246 A N 0.824 123.342 122.820 -0.504 0.000 1.933 246 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 246 A C 1.992 179.235 177.584 -0.568 0.000 1.175 246 A CA 1.701 53.390 52.037 -0.580 0.000 0.628 246 A CB -0.387 18.129 19.000 -0.807 0.000 0.814 246 A HN 0.167 nan 8.150 nan 0.000 0.444 247 E N 0.016 119.804 120.200 -0.688 0.000 2.107 247 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 247 E C 1.683 178.022 176.600 -0.434 0.000 0.982 247 E CA 1.067 57.099 56.400 -0.613 0.000 0.809 247 E CB -0.297 28.851 29.700 -0.920 0.000 0.756 247 E HN 0.640 nan 8.360 nan 0.000 0.459 248 I N -0.591 119.717 120.570 -0.437 0.000 2.286 248 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 248 I C 1.551 177.431 176.117 -0.396 0.000 1.104 248 I CA 0.949 62.018 61.300 -0.385 0.000 1.397 248 I CB -0.165 37.597 38.000 -0.396 0.000 1.072 248 I HN 0.178 nan 8.210 nan 0.000 0.417 249 Y N 0.467 120.493 120.300 -0.456 0.000 2.439 249 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 249 Y C 2.477 178.064 175.900 -0.522 0.000 1.130 249 Y CA 0.780 58.535 58.100 -0.575 0.000 1.254 249 Y CB 0.073 37.867 38.460 -1.109 0.000 1.000 249 Y HN 0.225 nan 8.280 nan 0.000 0.554 250 Q N -0.540 119.066 119.800 -0.323 0.000 2.093 250 Q HA -0.007 4.333 4.340 -0.000 0.000 0.234 250 Q C 1.086 177.027 176.000 -0.099 0.000 0.988 250 Q CA 0.877 56.581 55.803 -0.164 0.000 0.855 250 Q CB -0.266 28.392 28.738 -0.134 0.000 1.026 250 Q HN 0.207 nan 8.270 nan 0.000 0.506 251 T N -0.386 114.101 114.554 -0.112 0.000 4.647 251 T HA 0.201 4.551 4.350 -0.000 0.000 0.224 251 T C 0.512 175.154 174.700 -0.096 0.000 0.928 251 T CA -0.141 61.909 62.100 -0.083 0.000 0.969 251 T CB -0.207 68.618 68.868 -0.071 0.000 1.425 251 T HN 0.055 nan 8.240 nan 0.000 1.045 252 V N 0.810 120.675 119.914 -0.082 0.000 3.177 252 V HA 0.402 4.522 4.120 -0.000 0.000 0.220 252 V C 0.501 176.572 176.094 -0.039 0.000 1.395 252 V CA 0.043 62.296 62.300 -0.079 0.000 1.317 252 V CB 0.322 32.080 31.823 -0.108 0.000 1.148 252 V HN 0.836 nan 8.190 nan 0.000 0.499 253 M N 1.704 121.300 119.600 -0.008 0.000 3.782 253 M HA -0.121 4.359 4.480 -0.000 0.000 0.163 253 M C -0.580 175.769 176.300 0.082 0.000 1.472 253 M CA 0.592 55.910 55.300 0.032 0.000 1.012 253 M CB -0.798 31.812 32.600 0.017 0.000 1.326 253 M HN 0.493 nan 8.290 nan 0.000 0.424 254 L N 0.812 122.111 121.223 0.126 0.000 3.333 254 L HA 0.512 4.852 4.340 -0.000 0.000 0.299 254 L C 0.539 177.530 176.870 0.203 0.000 1.256 254 L CA -0.659 54.334 54.840 0.255 0.000 1.037 254 L CB 0.277 42.441 42.059 0.174 0.000 1.423 254 L HN 0.515 nan 8.230 nan 0.000 0.605 255 R N 2.098 122.683 120.500 0.142 0.000 2.816 255 R HA 0.070 4.410 4.340 -0.000 0.000 0.344 255 R C -0.541 175.783 176.300 0.041 0.000 1.065 255 R CA 0.631 56.788 56.100 0.095 0.000 0.995 255 R CB -0.807 29.539 30.300 0.076 0.000 0.984 255 R HN 0.484 nan 8.270 nan 0.000 0.435 256 H N 1.481 120.456 119.070 -0.159 0.000 2.747 256 H HA 0.104 4.660 4.556 -0.000 0.000 0.371 256 H C 0.063 175.314 175.328 -0.128 0.000 1.161 256 H CA -0.638 55.239 56.048 -0.284 0.000 1.167 256 H CB 1.848 31.182 29.762 -0.713 0.000 1.732 256 H HN 0.694 nan 8.280 nan 0.000 0.544 257 E N 2.435 122.216 120.200 -0.699 0.000 2.118 257 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 257 E C 0.120 176.565 176.600 -0.257 0.000 0.992 257 E CA 1.201 57.349 56.400 -0.419 0.000 0.804 257 E CB 0.150 29.592 29.700 -0.430 0.000 0.741 257 E HN 0.628 nan 8.360 nan 0.000 0.458 258 N N -0.100 118.462 118.700 -0.231 0.000 2.295 258 N HA 0.107 4.847 4.740 -0.000 0.000 0.221 258 N C -0.800 174.784 175.510 0.124 0.000 1.129 258 N CA -0.210 52.860 53.050 0.034 0.000 0.836 258 N CB 0.692 39.253 38.487 0.123 0.000 1.040 258 N HN 0.013 nan 8.380 nan 0.000 0.494 259 I N 1.283 121.926 120.570 0.122 0.000 2.498 259 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 259 I C -0.124 176.100 176.117 0.178 0.000 1.032 259 I CA -1.231 60.164 61.300 0.159 0.000 1.073 259 I CB 1.620 39.722 38.000 0.169 0.000 1.251 259 I HN -0.010 nan 8.210 nan 0.000 0.426 260 L N 5.547 126.916 121.223 0.244 0.000 2.700 260 L HA 0.134 4.474 4.340 -0.000 0.000 0.276 260 L C 1.016 178.024 176.870 0.231 0.000 1.200 260 L CA 0.492 55.483 54.840 0.253 0.000 0.951 260 L CB 0.113 42.346 42.059 0.289 0.000 1.226 260 L HN 0.785 nan 8.230 nan 0.000 0.489 261 G N 5.770 114.667 108.800 0.163 0.000 2.563 261 G HA2 0.030 3.990 3.960 -0.000 0.000 0.295 261 G HA3 0.030 3.990 3.960 -0.000 0.000 0.295 261 G C -0.278 174.659 174.900 0.062 0.000 0.874 261 G CA -0.452 44.717 45.100 0.114 0.000 1.642 261 G HN 0.610 nan 8.290 nan 0.000 0.483 262 F N 2.905 122.794 119.950 -0.101 0.000 2.471 262 F HA 0.413 4.940 4.527 -0.000 0.000 0.353 262 F C 0.937 176.673 175.800 -0.106 0.000 1.113 262 F CA -0.444 57.428 58.000 -0.213 0.000 1.262 262 F CB 0.812 39.639 39.000 -0.289 0.000 1.146 262 F HN 0.308 nan 8.300 nan 0.000 0.578 263 I N 3.023 123.087 120.570 -0.844 0.000 3.534 263 I HA 0.406 4.576 4.170 -0.000 0.000 0.251 263 I C 0.270 175.924 176.117 -0.772 0.000 1.136 263 I CA 0.266 61.202 61.300 -0.607 0.000 1.475 263 I CB 0.003 37.769 38.000 -0.390 0.000 1.526 263 I HN 0.632 nan 8.210 nan 0.000 0.454 264 A N 0.513 122.770 122.820 -0.938 0.000 2.594 264 A HA 0.904 5.224 4.320 -0.000 0.000 0.291 264 A C -1.607 175.829 177.584 -0.246 0.000 1.105 264 A CA -0.295 51.449 52.037 -0.488 0.000 0.694 264 A CB 1.472 20.355 19.000 -0.196 0.000 1.291 264 A HN 0.176 nan 8.150 nan 0.000 0.410 265 A N 0.895 123.811 122.820 0.161 0.000 2.402 265 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 265 A C -1.483 176.349 177.584 0.414 0.000 1.051 265 A CA -0.182 52.095 52.037 0.400 0.000 0.716 265 A CB 1.310 20.551 19.000 0.401 0.000 1.223 265 A HN 0.950 nan 8.150 nan 0.000 0.425 266 D N 1.345 122.057 120.400 0.520 0.000 2.859 266 D HA 0.380 5.020 4.640 -0.000 0.000 0.223 266 D C -1.165 175.286 176.300 0.252 0.000 1.218 266 D CA -0.374 53.831 54.000 0.341 0.000 0.850 266 D CB 1.373 42.254 40.800 0.135 0.000 1.656 266 D HN 0.556 nan 8.370 nan 0.000 0.484 267 N N 2.773 121.535 118.700 0.104 0.000 2.446 267 N HA 0.262 5.002 4.740 -0.000 0.000 0.265 267 N C 0.015 175.469 175.510 -0.092 0.000 0.975 267 N CA -0.569 52.419 53.050 -0.102 0.000 0.928 267 N CB 2.450 40.845 38.487 -0.153 0.000 1.160 267 N HN 0.285 nan 8.380 nan 0.000 0.495 268 K N 1.288 121.602 120.400 -0.142 0.000 2.020 268 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 268 K C 0.143 176.691 176.600 -0.086 0.000 1.038 268 K CA 0.885 57.084 56.287 -0.147 0.000 0.947 268 K CB 0.021 32.382 32.500 -0.232 0.000 0.744 268 K HN 0.525 nan 8.250 nan 0.000 0.442 269 D N 0.032 120.397 120.400 -0.058 0.000 2.567 269 D HA 0.176 4.816 4.640 -0.000 0.000 0.275 269 D C -1.127 175.164 176.300 -0.014 0.000 1.195 269 D CA -0.703 53.287 54.000 -0.016 0.000 1.087 269 D CB 0.790 41.609 40.800 0.031 0.000 1.165 269 D HN 0.172 nan 8.370 nan 0.000 0.609 270 N N -0.722 117.988 118.700 0.016 0.000 2.242 270 N HA 0.523 5.263 4.740 -0.000 0.000 0.292 270 N C 0.214 175.742 175.510 0.030 0.000 1.125 270 N CA -0.521 52.533 53.050 0.007 0.000 0.783 270 N CB 2.350 40.838 38.487 0.002 0.000 1.558 270 N HN 0.653 nan 8.380 nan 0.000 0.472 271 G N 0.810 109.610 108.800 -0.001 0.000 2.545 271 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.240 271 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.240 271 G C 0.464 175.326 174.900 -0.063 0.000 1.172 271 G CA 0.368 45.460 45.100 -0.013 0.000 0.949 271 G HN 0.556 nan 8.290 nan 0.000 0.574 272 T N -0.118 114.359 114.554 -0.128 0.000 3.014 272 T HA 0.080 4.429 4.350 -0.000 0.000 0.263 272 T C 1.351 175.776 174.700 -0.458 0.000 1.078 272 T CA 1.884 63.781 62.100 -0.340 0.000 1.135 272 T CB -0.067 68.513 68.868 -0.480 0.000 0.895 272 T HN 0.413 nan 8.240 nan 0.000 0.480 273 W N 2.661 123.957 121.300 -0.006 0.000 3.086 273 W HA 0.317 4.977 4.660 -0.000 0.000 0.436 273 W C -0.054 176.454 176.519 -0.017 0.000 0.939 273 W CA -0.784 56.558 57.345 -0.005 0.000 2.108 273 W CB -0.549 28.907 29.460 -0.005 0.000 1.093 273 W HN -0.114 nan 8.180 nan 0.000 0.783 274 T N 1.742 116.346 114.554 0.082 0.000 2.834 274 T HA 0.092 4.442 4.350 -0.000 0.000 0.298 274 T C 0.143 174.857 174.700 0.024 0.000 0.966 274 T CA 0.017 62.127 62.100 0.016 0.000 1.141 274 T CB 0.695 69.527 68.868 -0.059 0.000 0.905 274 T HN 0.050 nan 8.240 nan 0.000 0.535 275 Q N 2.744 122.553 119.800 0.015 0.000 2.340 275 Q HA 0.425 4.765 4.340 -0.000 0.000 0.259 275 Q C -0.819 175.193 176.000 0.019 0.000 0.964 275 Q CA -0.409 55.445 55.803 0.085 0.000 0.900 275 Q CB 1.056 29.852 28.738 0.097 0.000 1.228 275 Q HN 0.555 nan 8.270 nan 0.000 0.449 276 L N 3.177 124.429 121.223 0.049 0.000 2.294 276 L HA 0.466 4.806 4.340 -0.000 0.000 0.283 276 L C -1.043 176.048 176.870 0.368 0.000 1.015 276 L CA -0.653 54.044 54.840 -0.238 0.000 0.831 276 L CB 0.636 42.185 42.059 -0.850 0.000 1.217 276 L HN 0.467 nan 8.230 nan 0.000 0.420 277 W N 4.397 125.807 121.300 0.183 0.000 2.551 277 W HA 0.649 5.309 4.660 -0.000 0.000 0.330 277 W C -0.806 176.046 176.519 0.555 0.000 1.063 277 W CA -0.710 56.838 57.345 0.338 0.000 1.222 277 W CB 1.556 31.121 29.460 0.175 0.000 1.349 277 W HN 0.129 nan 8.180 nan 0.000 0.536 278 L N 3.261 124.848 121.223 0.607 0.000 2.446 278 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 278 L C -0.984 176.021 176.870 0.226 0.000 0.975 278 L CA -0.572 54.559 54.840 0.485 0.000 0.848 278 L CB 1.511 43.950 42.059 0.633 0.000 1.225 278 L HN 0.108 nan 8.230 nan 0.000 0.410 279 V N 3.060 122.995 119.914 0.035 0.000 2.427 279 V HA 0.882 5.002 4.120 -0.000 0.000 0.286 279 V C 0.111 176.045 176.094 -0.266 0.000 1.034 279 V CA -0.232 62.008 62.300 -0.100 0.000 0.893 279 V CB 1.415 33.173 31.823 -0.108 0.000 0.982 279 V HN 0.862 nan 8.190 nan 0.000 0.452 280 S N 2.119 117.741 115.700 -0.130 0.000 2.671 280 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 280 S C -1.255 173.311 174.600 -0.057 0.000 1.165 280 S CA -1.079 57.054 58.200 -0.112 0.000 0.822 280 S CB 1.843 65.016 63.200 -0.044 0.000 1.150 280 S HN 0.536 nan 8.310 nan 0.000 0.479 281 D N 1.017 121.385 120.400 -0.053 0.000 2.414 281 D HA 0.217 4.857 4.640 -0.000 0.000 0.242 281 D C -0.886 175.290 176.300 -0.206 0.000 1.129 281 D CA 0.510 54.440 54.000 -0.116 0.000 0.885 281 D CB 0.244 40.968 40.800 -0.128 0.000 1.198 281 D HN 0.554 nan 8.370 nan 0.000 0.437 282 Y N 2.601 122.688 120.300 -0.355 0.000 2.330 282 Y HA 0.206 4.756 4.550 -0.000 0.000 0.336 282 Y C -0.441 175.163 175.900 -0.493 0.000 1.036 282 Y CA -0.438 57.479 58.100 -0.304 0.000 1.125 282 Y CB 0.776 39.166 38.460 -0.117 0.000 1.194 282 Y HN 0.307 nan 8.280 nan 0.000 0.469 283 H N 5.258 123.933 119.070 -0.657 0.000 2.658 283 H HA 0.148 4.704 4.556 -0.000 0.000 0.337 283 H C 0.350 175.221 175.328 -0.761 0.000 1.009 283 H CA -0.460 55.288 56.048 -0.501 0.000 1.231 283 H CB 2.026 31.662 29.762 -0.211 0.000 1.508 283 H HN 0.871 nan 8.280 nan 0.000 0.517 284 E N 1.933 121.858 120.200 -0.458 0.000 2.110 284 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 284 E C 1.234 177.701 176.600 -0.223 0.000 0.988 284 E CA 1.095 57.294 56.400 -0.336 0.000 0.804 284 E CB 0.245 29.819 29.700 -0.210 0.000 0.745 284 E HN 0.571 nan 8.360 nan 0.000 0.458 285 H N -0.590 118.440 119.070 -0.066 0.000 2.389 285 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 285 H C 1.460 176.810 175.328 0.036 0.000 1.081 285 H CA 0.973 57.031 56.048 0.016 0.000 1.345 285 H CB -0.024 29.689 29.762 -0.083 0.000 1.393 285 H HN 0.327 nan 8.280 nan 0.000 0.520 286 G N 0.380 109.228 108.800 0.079 0.000 2.527 286 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.227 286 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.227 286 G C 0.111 175.052 174.900 0.068 0.000 1.291 286 G CA 0.182 45.322 45.100 0.066 0.000 0.904 286 G HN 0.620 nan 8.290 nan 0.000 0.577 287 S N -0.595 115.168 115.700 0.105 0.000 2.600 287 S HA 0.494 4.964 4.470 -0.000 0.000 0.265 287 S C 1.527 176.203 174.600 0.127 0.000 1.325 287 S CA 0.372 58.639 58.200 0.110 0.000 1.002 287 S CB 1.584 64.877 63.200 0.155 0.000 0.921 287 S HN 1.734 nan 8.310 nan 0.000 0.554 288 L N 0.725 122.014 121.223 0.111 0.000 2.131 288 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 288 L C 2.011 178.964 176.870 0.138 0.000 1.092 288 L CA 1.551 56.458 54.840 0.112 0.000 0.759 288 L CB -0.765 41.353 42.059 0.099 0.000 0.903 288 L HN 0.842 nan 8.230 nan 0.000 0.435 289 F N 0.212 120.201 119.950 0.065 0.000 2.102 289 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 289 F C 2.189 177.963 175.800 -0.044 0.000 1.105 289 F CA 2.043 60.088 58.000 0.076 0.000 1.239 289 F CB -0.272 38.841 39.000 0.189 0.000 0.991 289 F HN 0.189 nan 8.300 nan 0.000 0.474 290 D N -1.232 119.226 120.400 0.097 0.000 2.183 290 D HA -0.193 4.447 4.640 -0.000 0.000 0.203 290 D C 1.895 178.183 176.300 -0.021 0.000 0.969 290 D CA 1.152 55.156 54.000 0.007 0.000 0.842 290 D CB -0.484 40.403 40.800 0.144 0.000 0.957 290 D HN 0.401 nan 8.370 nan 0.000 0.484 291 Y N 1.237 121.492 120.300 -0.075 0.000 2.184 291 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 291 Y C 2.124 177.954 175.900 -0.116 0.000 1.129 291 Y CA 0.939 59.028 58.100 -0.018 0.000 1.144 291 Y CB -0.191 38.247 38.460 -0.036 0.000 0.995 291 Y HN -0.175 nan 8.280 nan 0.000 0.513 292 L N 0.421 121.473 121.223 -0.285 0.000 2.156 292 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 292 L C 2.008 178.475 176.870 -0.671 0.000 1.095 292 L CA 1.753 56.276 54.840 -0.529 0.000 0.770 292 L CB -1.007 40.638 42.059 -0.690 0.000 0.914 292 L HN 0.268 nan 8.230 nan 0.000 0.439 293 N N -1.147 117.091 118.700 -0.771 0.000 2.459 293 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 293 N C 1.973 177.300 175.510 -0.306 0.000 1.046 293 N CA 0.639 53.408 53.050 -0.469 0.000 0.904 293 N CB 0.130 38.351 38.487 -0.444 0.000 0.964 293 N HN 0.155 nan 8.380 nan 0.000 0.444 294 R N -1.743 118.554 120.500 -0.337 0.000 2.142 294 R HA 0.145 4.485 4.340 -0.000 0.000 0.204 294 R C -0.344 175.609 176.300 -0.579 0.000 1.059 294 R CA 0.333 56.194 56.100 -0.400 0.000 1.055 294 R CB 0.312 30.400 30.300 -0.354 0.000 0.976 294 R HN 0.133 nan 8.270 nan 0.000 0.483 295 Y N -0.150 119.871 120.300 -0.466 0.000 2.528 295 Y HA 0.262 4.812 4.550 -0.000 0.000 0.335 295 Y C -0.105 175.527 175.900 -0.446 0.000 1.093 295 Y CA -0.849 56.950 58.100 -0.502 0.000 1.134 295 Y CB 2.035 40.024 38.460 -0.785 0.000 1.253 295 Y HN -0.088 nan 8.280 nan 0.000 0.478 296 T N -0.593 113.845 114.554 -0.193 0.000 2.770 296 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 296 T C -0.756 173.832 174.700 -0.188 0.000 0.988 296 T CA -0.745 61.196 62.100 -0.264 0.000 0.957 296 T CB 1.003 69.603 68.868 -0.448 0.000 0.930 296 T HN 0.468 nan 8.240 nan 0.000 0.443 297 V N 3.670 123.486 119.914 -0.164 0.000 2.785 297 V HA 0.490 4.610 4.120 -0.000 0.000 0.300 297 V C 0.592 176.610 176.094 -0.126 0.000 1.062 297 V CA -0.119 62.111 62.300 -0.115 0.000 1.029 297 V CB 1.540 33.317 31.823 -0.077 0.000 1.024 297 V HN 1.204 nan 8.190 nan 0.000 0.477 298 T N 4.124 118.615 114.554 -0.106 0.000 2.862 298 T HA 0.310 4.660 4.350 -0.000 0.000 0.276 298 T C 1.241 175.873 174.700 -0.113 0.000 0.974 298 T CA -0.406 61.633 62.100 -0.101 0.000 0.966 298 T CB 1.501 70.320 68.868 -0.081 0.000 1.072 298 T HN 0.414 nan 8.240 nan 0.000 0.538 299 V N 0.623 120.474 119.914 -0.106 0.000 2.287 299 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 299 V C 2.625 178.654 176.094 -0.108 0.000 1.053 299 V CA 1.940 64.172 62.300 -0.113 0.000 1.027 299 V CB -0.729 31.037 31.823 -0.095 0.000 0.646 299 V HN 0.940 nan 8.190 nan 0.000 0.447 300 E N 0.274 120.420 120.200 -0.090 0.000 2.106 300 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 300 E C 2.289 178.831 176.600 -0.096 0.000 0.984 300 E CA 1.211 57.561 56.400 -0.084 0.000 0.806 300 E CB -0.338 29.320 29.700 -0.069 0.000 0.750 300 E HN 0.603 nan 8.360 nan 0.000 0.458 301 G N 1.261 110.001 108.800 -0.100 0.000 2.408 301 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 301 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 301 G C 1.527 176.352 174.900 -0.125 0.000 1.150 301 G CA 0.682 45.718 45.100 -0.107 0.000 0.776 301 G HN 0.229 nan 8.290 nan 0.000 0.542 302 M N 0.067 119.583 119.600 -0.140 0.000 2.117 302 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 302 M C 2.447 178.625 176.300 -0.203 0.000 1.065 302 M CA 1.439 56.632 55.300 -0.178 0.000 1.114 302 M CB -0.216 32.262 32.600 -0.204 0.000 1.361 302 M HN 0.268 nan 8.290 nan 0.000 0.408 303 I N 0.030 120.498 120.570 -0.169 0.000 2.252 303 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 303 I C 2.319 178.353 176.117 -0.139 0.000 1.102 303 I CA 1.172 62.380 61.300 -0.155 0.000 1.385 303 I CB -0.498 37.435 38.000 -0.112 0.000 1.064 303 I HN 0.237 nan 8.210 nan 0.000 0.414 304 K N 0.800 121.125 120.400 -0.125 0.000 2.103 304 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 304 K C 2.127 178.650 176.600 -0.129 0.000 1.048 304 K CA 1.380 57.598 56.287 -0.115 0.000 0.930 304 K CB -0.245 32.184 32.500 -0.117 0.000 0.716 304 K HN 0.323 nan 8.250 nan 0.000 0.444 305 L N 0.088 121.218 121.223 -0.156 0.000 2.072 305 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 305 L C 2.566 179.345 176.870 -0.151 0.000 1.079 305 L CA 0.963 55.709 54.840 -0.157 0.000 0.752 305 L CB -0.478 41.485 42.059 -0.160 0.000 0.906 305 L HN 0.141 nan 8.230 nan 0.000 0.436 306 A N -0.078 122.592 122.820 -0.251 0.000 1.897 306 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 306 A C 2.285 179.838 177.584 -0.051 0.000 1.181 306 A CA 1.199 52.996 52.037 -0.401 0.000 0.620 306 A CB -0.637 17.902 19.000 -0.769 0.000 0.821 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 L N 0.506 121.701 121.223 -0.046 0.000 2.046 307 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 307 L C 2.969 179.865 176.870 0.044 0.000 1.077 307 L CA 1.996 56.849 54.840 0.022 0.000 0.747 307 L CB -0.234 41.817 42.059 -0.013 0.000 0.896 307 L HN 0.573 nan 8.230 nan 0.000 0.432 308 S N -2.253 113.452 115.700 0.008 0.000 2.382 308 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 308 S C 1.800 176.427 174.600 0.046 0.000 1.027 308 S CA 1.566 59.773 58.200 0.012 0.000 0.991 308 S CB -0.953 62.220 63.200 -0.044 0.000 0.823 308 S HN 0.448 nan 8.310 nan 0.000 0.469 309 T N 2.519 117.117 114.554 0.074 0.000 2.821 309 T HA 0.184 4.534 4.350 -0.000 0.000 0.267 309 T C 2.204 176.967 174.700 0.104 0.000 1.046 309 T CA 1.169 63.336 62.100 0.111 0.000 1.139 309 T CB -0.631 68.367 68.868 0.216 0.000 0.871 309 T HN 0.600 nan 8.240 nan 0.000 0.454 310 A N 1.435 124.351 122.820 0.160 0.000 1.897 310 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 310 A C 2.572 180.173 177.584 0.029 0.000 1.181 310 A CA 1.575 53.664 52.037 0.086 0.000 0.620 310 A CB -0.684 18.416 19.000 0.166 0.000 0.821 310 A HN 0.429 nan 8.150 nan 0.000 0.443 311 S N -0.217 115.520 115.700 0.062 0.000 2.406 311 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 311 S C 2.012 176.641 174.600 0.049 0.000 1.020 311 S CA 0.873 59.117 58.200 0.074 0.000 0.965 311 S CB -0.471 62.812 63.200 0.139 0.000 0.798 311 S HN 0.739 nan 8.310 nan 0.000 0.488 312 G N 1.612 110.447 108.800 0.058 0.000 2.414 312 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 312 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 312 G C 1.316 176.200 174.900 -0.027 0.000 1.188 312 G CA 0.598 45.723 45.100 0.042 0.000 0.783 312 G HN 0.423 nan 8.290 nan 0.000 0.537 313 L N 1.093 122.262 121.223 -0.091 0.000 2.291 313 L HA 0.323 4.663 4.340 -0.000 0.000 0.214 313 L C 2.973 179.659 176.870 -0.308 0.000 1.120 313 L CA 1.474 56.182 54.840 -0.221 0.000 0.799 313 L CB -0.291 41.585 42.059 -0.305 0.000 0.925 313 L HN 0.234 nan 8.230 nan 0.000 0.446 314 A N -1.523 121.195 122.820 -0.169 0.000 1.930 314 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 314 A C 2.191 179.741 177.584 -0.057 0.000 1.175 314 A CA 1.682 53.658 52.037 -0.103 0.000 0.627 314 A CB -0.804 18.170 19.000 -0.044 0.000 0.815 314 A HN 0.633 nan 8.150 nan 0.000 0.443 315 H N -0.591 118.363 119.070 -0.194 0.000 2.395 315 H HA 0.124 4.680 4.556 -0.000 0.000 0.299 315 H C 1.753 177.026 175.328 -0.091 0.000 1.070 315 H CA 1.519 57.429 56.048 -0.229 0.000 1.356 315 H CB -0.108 29.328 29.762 -0.543 0.000 1.401 315 H HN 0.361 nan 8.280 nan 0.000 0.524 316 L N -0.702 120.549 121.223 0.047 0.000 2.027 316 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 316 L C 2.215 179.197 176.870 0.185 0.000 1.074 316 L CA 1.534 56.436 54.840 0.104 0.000 0.745 316 L CB -0.446 41.697 42.059 0.140 0.000 0.898 316 L HN 0.503 nan 8.230 nan 0.000 0.433 317 H N -1.571 117.518 119.070 0.031 0.000 2.462 317 H HA -0.056 4.500 4.556 -0.000 0.000 0.292 317 H C 1.015 176.363 175.328 0.034 0.000 1.049 317 H CA -0.268 55.820 56.048 0.066 0.000 1.334 317 H CB 0.196 29.987 29.762 0.048 0.000 1.404 317 H HN 0.190 nan 8.280 nan 0.000 0.544 318 M N 2.005 121.648 119.600 0.071 0.000 2.246 318 M HA -0.024 4.456 4.480 -0.000 0.000 0.350 318 M C -0.210 176.056 176.300 -0.057 0.000 1.406 318 M CA 0.622 55.907 55.300 -0.025 0.000 1.089 318 M CB 0.456 32.980 32.600 -0.127 0.000 1.782 318 M HN 0.037 nan 8.290 nan 0.000 0.457 319 E N 5.387 125.568 120.200 -0.031 0.000 2.165 319 E HA 0.408 4.758 4.350 -0.000 0.000 0.266 319 E C -1.587 174.979 176.600 -0.056 0.000 0.889 319 E CA -0.554 55.817 56.400 -0.049 0.000 0.756 319 E CB 0.956 30.640 29.700 -0.027 0.000 1.131 319 E HN 0.713 nan 8.360 nan 0.000 0.411 320 I N 4.710 125.237 120.570 -0.072 0.000 2.328 320 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 320 I C -0.435 175.647 176.117 -0.057 0.000 1.012 320 I CA -0.769 60.497 61.300 -0.058 0.000 1.195 320 I CB 1.443 39.409 38.000 -0.057 0.000 1.350 320 I HN 0.201 nan 8.210 nan 0.000 0.464 321 V N 5.320 125.204 119.914 -0.050 0.000 2.465 321 V HA 0.727 4.847 4.120 -0.000 0.000 0.279 321 V C 0.898 176.967 176.094 -0.042 0.000 1.045 321 V CA -0.196 62.072 62.300 -0.053 0.000 0.938 321 V CB 0.938 32.730 31.823 -0.052 0.000 0.986 321 V HN 1.054 nan 8.190 nan 0.000 0.467 322 G N 2.531 111.304 108.800 -0.045 0.000 2.542 322 G HA2 0.055 4.015 3.960 -0.000 0.000 0.223 322 G HA3 0.055 4.015 3.960 -0.000 0.000 0.223 322 G C 0.293 175.171 174.900 -0.035 0.000 1.041 322 G CA 0.464 45.543 45.100 -0.035 0.000 0.928 322 G HN 0.918 nan 8.290 nan 0.000 0.558 323 T N -0.293 114.235 114.554 -0.043 0.000 12.481 323 T HA -0.447 3.903 4.350 -0.000 0.000 0.418 323 T C 2.054 176.732 174.700 -0.038 0.000 1.450 323 T CA 3.327 65.402 62.100 -0.042 0.000 2.393 323 T CB -1.127 67.720 68.868 -0.035 0.000 2.837 323 T HN 1.408 nan 8.240 nan 0.000 0.792 324 Q N 3.259 123.041 119.800 -0.030 0.000 2.364 324 Q HA 0.363 4.703 4.340 -0.000 0.000 0.207 324 Q C 1.523 177.508 176.000 -0.025 0.000 0.970 324 Q CA 1.516 57.305 55.803 -0.023 0.000 0.888 324 Q CB -0.730 27.998 28.738 -0.016 0.000 0.951 324 Q HN 0.883 nan 8.270 nan 0.000 0.469 325 G N 1.052 109.832 108.800 -0.034 0.000 2.485 325 G HA2 0.366 4.326 3.960 -0.000 0.000 0.260 325 G HA3 0.366 4.326 3.960 -0.000 0.000 0.260 325 G C -0.797 174.072 174.900 -0.051 0.000 1.459 325 G CA -0.493 44.583 45.100 -0.041 0.000 1.060 325 G HN 0.379 nan 8.290 nan 0.000 0.546 326 K N -0.092 120.267 120.400 -0.069 0.000 2.371 326 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 326 K C -3.018 173.523 176.600 -0.098 0.000 0.934 326 K CA -1.861 54.378 56.287 -0.080 0.000 0.798 326 K CB 2.903 35.356 32.500 -0.078 0.000 1.204 326 K HN 0.244 nan 8.250 nan 0.000 0.427 327 P HA 0.097 nan 4.420 nan 0.000 0.276 327 P C -0.776 176.465 177.300 -0.098 0.000 1.244 327 P CA -0.534 62.486 63.100 -0.134 0.000 0.801 327 P CB 0.995 32.593 31.700 -0.170 0.000 1.006 328 A N 2.550 125.316 122.820 -0.089 0.000 2.451 328 A HA 0.409 4.729 4.320 -0.000 0.000 0.266 328 A C 0.160 177.798 177.584 0.090 0.000 1.119 328 A CA -0.148 51.911 52.037 0.037 0.000 0.786 328 A CB -1.023 18.057 19.000 0.134 0.000 1.061 328 A HN 0.422 nan 8.150 nan 0.000 0.503 329 I N 2.088 122.777 120.570 0.198 0.000 2.406 329 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 329 I C 0.474 176.785 176.117 0.323 0.000 0.999 329 I CA -0.191 61.243 61.300 0.224 0.000 1.124 329 I CB 2.080 40.122 38.000 0.070 0.000 1.289 329 I HN 0.631 nan 8.210 nan 0.000 0.441 330 A N 4.327 127.328 122.820 0.302 0.000 2.288 330 A HA 0.356 4.675 4.320 -0.000 0.000 0.320 330 A C 0.727 178.405 177.584 0.158 0.000 1.217 330 A CA -0.402 51.725 52.037 0.150 0.000 0.840 330 A CB 0.292 19.208 19.000 -0.140 0.000 1.179 330 A HN 0.913 nan 8.150 nan 0.000 0.504 331 H N 1.916 121.057 119.070 0.119 0.000 2.357 331 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 331 H C 0.928 176.311 175.328 0.093 0.000 1.082 331 H CA 2.137 58.238 56.048 0.089 0.000 1.342 331 H CB 0.161 29.975 29.762 0.087 0.000 1.389 331 H HN 0.952 nan 8.280 nan 0.000 0.511 332 R N -0.766 119.851 120.500 0.195 0.000 4.037 332 R HA -0.230 4.110 4.340 -0.000 0.000 0.418 332 R C -0.282 176.133 176.300 0.193 0.000 0.701 332 R CA 1.712 57.917 56.100 0.175 0.000 1.660 332 R CB -1.396 28.982 30.300 0.129 0.000 2.238 332 R HN 0.379 nan 8.270 nan 0.000 0.429 333 D N 0.467 121.007 120.400 0.233 0.000 2.405 333 D HA 0.356 4.996 4.640 -0.000 0.000 0.264 333 D C -1.107 175.393 176.300 0.333 0.000 1.240 333 D CA -0.225 53.915 54.000 0.234 0.000 0.893 333 D CB 0.526 41.419 40.800 0.155 0.000 1.198 333 D HN 0.083 nan 8.370 nan 0.000 0.514 334 L N 3.741 125.089 121.223 0.208 0.000 2.264 334 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 334 L C 0.049 176.779 176.870 -0.233 0.000 1.044 334 L CA -0.281 54.571 54.840 0.020 0.000 0.807 334 L CB 0.819 42.883 42.059 0.008 0.000 1.192 334 L HN 0.328 nan 8.230 nan 0.000 0.425 335 K N -0.047 120.152 120.400 -0.336 0.000 2.548 335 K HA 0.363 4.683 4.320 -0.000 0.000 0.282 335 K C 0.414 176.884 176.600 -0.216 0.000 1.006 335 K CA -0.464 55.406 56.287 -0.694 0.000 0.892 335 K CB 1.352 33.318 32.500 -0.889 0.000 1.499 335 K HN 0.315 nan 8.250 nan 0.000 0.433 336 S N 0.341 116.014 115.700 -0.045 0.000 2.399 336 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 336 S C 1.367 176.065 174.600 0.164 0.000 1.022 336 S CA 1.002 59.315 58.200 0.188 0.000 0.983 336 S CB -0.410 63.062 63.200 0.453 0.000 0.803 336 S HN 0.634 nan 8.310 nan 0.000 0.480 337 K N 1.264 121.707 120.400 0.071 0.000 2.155 337 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 337 K C 1.503 178.132 176.600 0.049 0.000 1.052 337 K CA 1.084 57.393 56.287 0.037 0.000 0.948 337 K CB -0.201 32.233 32.500 -0.110 0.000 0.728 337 K HN 0.293 nan 8.250 nan 0.000 0.448 338 N N 0.520 119.237 118.700 0.029 0.000 2.446 338 N HA 0.046 4.786 4.740 -0.000 0.000 0.179 338 N C 0.082 175.632 175.510 0.065 0.000 1.054 338 N CA 0.605 53.699 53.050 0.074 0.000 0.905 338 N CB 0.303 38.856 38.487 0.110 0.000 0.973 338 N HN 0.114 nan 8.380 nan 0.000 0.448 339 I N 1.520 122.112 120.570 0.036 0.000 2.321 339 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 339 I C -0.235 175.889 176.117 0.012 0.000 0.998 339 I CA -0.456 60.854 61.300 0.016 0.000 1.227 339 I CB 1.240 39.242 38.000 0.003 0.000 1.368 339 I HN -0.261 nan 8.210 nan 0.000 0.466 340 L N 6.671 127.883 121.223 -0.019 0.000 2.343 340 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 340 L C -0.253 176.490 176.870 -0.212 0.000 1.056 340 L CA -0.845 53.952 54.840 -0.072 0.000 0.804 340 L CB 1.937 43.980 42.059 -0.028 0.000 1.203 340 L HN 0.328 nan 8.230 nan 0.000 0.440 341 V N 3.073 122.820 119.914 -0.278 0.000 2.417 341 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 341 V C 0.021 175.840 176.094 -0.458 0.000 1.024 341 V CA -0.623 61.424 62.300 -0.420 0.000 0.861 341 V CB 1.597 33.057 31.823 -0.605 0.000 0.985 341 V HN 0.696 nan 8.190 nan 0.000 0.436 342 K N 3.929 124.043 120.400 -0.476 0.000 2.136 342 K HA 0.262 4.582 4.320 -0.000 0.000 0.237 342 K C 1.058 177.561 176.600 -0.163 0.000 1.048 342 K CA -0.189 55.906 56.287 -0.320 0.000 0.880 342 K CB 0.475 32.829 32.500 -0.243 0.000 1.105 342 K HN 0.638 nan 8.250 nan 0.000 0.507 343 K N 1.085 121.503 120.400 0.029 0.000 2.148 343 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 343 K C 1.073 177.650 176.600 -0.039 0.000 1.050 343 K CA 1.457 57.802 56.287 0.096 0.000 0.942 343 K CB 0.031 32.595 32.500 0.106 0.000 0.724 343 K HN 0.553 nan 8.250 nan 0.000 0.446 344 N N -0.435 118.207 118.700 -0.097 0.000 2.314 344 N HA 0.001 4.741 4.740 -0.000 0.000 0.200 344 N C 0.337 175.735 175.510 -0.186 0.000 1.135 344 N CA 0.865 53.846 53.050 -0.114 0.000 0.835 344 N CB 0.656 39.097 38.487 -0.077 0.000 0.989 344 N HN 0.204 nan 8.380 nan 0.000 0.478 345 G N 0.094 108.711 108.800 -0.305 0.000 2.256 345 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.272 345 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.272 345 G C -0.492 174.231 174.900 -0.296 0.000 1.076 345 G CA 0.446 45.321 45.100 -0.375 0.000 0.882 345 G HN 0.463 nan 8.290 nan 0.000 0.497 346 T N -0.471 113.916 114.554 -0.279 0.000 2.841 346 T HA 0.550 4.900 4.350 -0.000 0.000 0.283 346 T C 0.325 174.880 174.700 -0.242 0.000 1.000 346 T CA -0.451 61.520 62.100 -0.215 0.000 0.977 346 T CB 2.087 70.859 68.868 -0.160 0.000 0.979 346 T HN 0.396 nan 8.240 nan 0.000 0.446 347 C N 2.817 122.006 119.300 -0.184 0.000 2.405 347 C HA 0.723 5.183 4.460 -0.000 0.000 0.365 347 C C 0.846 175.765 174.990 -0.119 0.000 1.233 347 C CA -0.856 58.064 59.018 -0.163 0.000 2.230 347 C CB -0.849 26.827 27.740 -0.107 0.000 2.443 347 C HN 1.107 nan 8.230 nan 0.000 0.556 348 C N 3.924 123.154 119.300 -0.117 0.000 2.481 348 C HA 0.618 5.078 4.460 -0.000 0.000 0.324 348 C C -0.542 174.451 174.990 0.005 0.000 1.170 348 C CA -0.923 58.067 59.018 -0.047 0.000 1.361 348 C CB -0.515 27.188 27.740 -0.063 0.000 1.977 348 C HN 0.698 nan 8.230 nan 0.000 0.459 349 I N 3.169 123.764 120.570 0.043 0.000 2.533 349 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 349 I C 0.785 176.999 176.117 0.162 0.000 1.109 349 I CA 0.570 61.897 61.300 0.044 0.000 1.412 349 I CB 0.023 38.015 38.000 -0.013 0.000 1.396 349 I HN 1.051 nan 8.210 nan 0.000 0.543 350 A N 4.468 127.407 122.820 0.199 0.000 2.435 350 A HA 0.624 4.943 4.320 -0.000 0.000 0.296 350 A C -0.287 177.524 177.584 0.378 0.000 1.147 350 A CA -0.578 51.646 52.037 0.311 0.000 0.775 350 A CB 0.846 19.991 19.000 0.242 0.000 1.340 350 A HN 0.796 nan 8.150 nan 0.000 0.427 351 D N -1.307 119.322 120.400 0.381 0.000 3.908 351 D HA -0.114 4.526 4.640 -0.000 0.000 0.237 351 D C -0.579 175.821 176.300 0.166 0.000 1.091 351 D CA 0.628 54.818 54.000 0.316 0.000 1.147 351 D CB -1.108 39.855 40.800 0.272 0.000 0.857 351 D HN 0.441 nan 8.370 nan 0.000 0.410 352 L N 2.682 123.951 121.223 0.076 0.000 2.928 352 L HA 0.409 4.749 4.340 -0.000 0.000 0.246 352 L C 2.250 179.040 176.870 -0.132 0.000 1.239 352 L CA 0.174 54.910 54.840 -0.172 0.000 1.035 352 L CB 0.407 42.259 42.059 -0.345 0.000 1.360 352 L HN 0.558 nan 8.230 nan 0.000 0.529 353 G N 0.017 108.817 108.800 -0.001 0.000 2.422 353 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 353 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 353 G C 1.263 176.151 174.900 -0.021 0.000 1.140 353 G CA 0.451 45.556 45.100 0.010 0.000 0.775 353 G HN 0.344 nan 8.290 nan 0.000 0.545 354 L N 0.637 121.858 121.223 -0.003 0.000 2.640 354 L HA 0.429 4.769 4.340 -0.000 0.000 0.230 354 L C 1.597 178.428 176.870 -0.065 0.000 1.123 354 L CA -0.441 54.406 54.840 0.012 0.000 0.900 354 L CB 0.255 42.371 42.059 0.095 0.000 1.146 354 L HN 0.179 nan 8.230 nan 0.000 0.484 355 A N 0.300 123.035 122.820 -0.142 0.000 2.406 355 A HA 0.402 4.722 4.320 -0.000 0.000 0.243 355 A C -0.351 177.172 177.584 -0.100 0.000 1.082 355 A CA 0.015 51.969 52.037 -0.137 0.000 0.786 355 A CB 0.807 19.699 19.000 -0.181 0.000 1.029 355 A HN -0.032 nan 8.150 nan 0.000 0.495 356 V N 2.746 122.627 119.914 -0.056 0.000 2.531 356 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 356 V C -0.114 175.987 176.094 0.012 0.000 1.034 356 V CA -0.777 61.490 62.300 -0.054 0.000 0.865 356 V CB 1.372 33.106 31.823 -0.148 0.000 0.995 356 V HN 0.998 nan 8.190 nan 0.000 0.424 357 R N 3.968 124.410 120.500 -0.096 0.000 2.500 357 R HA 0.583 4.923 4.340 -0.000 0.000 0.275 357 R C -1.098 175.023 176.300 -0.298 0.000 1.051 357 R CA -0.575 55.429 56.100 -0.160 0.000 1.088 357 R CB 1.192 31.394 30.300 -0.163 0.000 1.063 357 R HN 0.896 nan 8.270 nan 0.000 0.511 358 H N 0.147 118.873 119.070 -0.573 0.000 3.026 358 H HA 0.203 4.759 4.556 -0.000 0.000 0.352 358 H C -1.915 173.136 175.328 -0.463 0.000 1.090 358 H CA -0.753 54.848 56.048 -0.744 0.000 1.268 358 H CB 1.602 30.330 29.762 -1.723 0.000 1.816 358 H HN 0.562 nan 8.280 nan 0.000 0.518 359 D N 2.252 122.105 120.400 -0.911 0.000 2.425 359 D HA 0.198 4.838 4.640 -0.000 0.000 0.240 359 D C 0.684 176.532 176.300 -0.754 0.000 1.080 359 D CA -0.045 53.578 54.000 -0.628 0.000 0.836 359 D CB 1.476 42.058 40.800 -0.364 0.000 1.125 359 D HN 0.503 nan 8.370 nan 0.000 0.525 360 S N 2.650 118.066 115.700 -0.474 0.000 2.428 360 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 360 S C 2.014 176.515 174.600 -0.165 0.000 1.014 360 S CA 0.592 58.643 58.200 -0.248 0.000 0.957 360 S CB -0.154 62.996 63.200 -0.084 0.000 0.784 360 S HN 0.473 nan 8.310 nan 0.000 0.499 361 A N 1.860 124.581 122.820 -0.165 0.000 2.015 361 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 361 A C 2.311 179.832 177.584 -0.105 0.000 1.163 361 A CA 1.802 53.772 52.037 -0.112 0.000 0.646 361 A CB -0.898 18.040 19.000 -0.103 0.000 0.806 361 A HN 0.753 nan 8.150 nan 0.000 0.448 362 T N -4.645 109.824 114.554 -0.141 0.000 2.975 362 T HA 0.289 4.639 4.350 -0.000 0.000 0.261 362 T C 0.158 174.793 174.700 -0.108 0.000 0.984 362 T CA 0.569 62.602 62.100 -0.111 0.000 0.911 362 T CB -0.001 68.803 68.868 -0.106 0.000 1.127 362 T HN 0.377 nan 8.240 nan 0.000 0.514 363 D N 1.547 121.850 120.400 -0.161 0.000 2.956 363 D HA -0.127 4.513 4.640 -0.000 0.000 0.240 363 D C -0.907 175.364 176.300 -0.048 0.000 1.141 363 D CA 0.929 54.881 54.000 -0.081 0.000 0.820 363 D CB -1.246 39.560 40.800 0.010 0.000 0.988 363 D HN 0.541 nan 8.370 nan 0.000 0.417 364 T N 1.653 116.128 114.554 -0.132 0.000 2.909 364 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 364 T C 0.141 174.803 174.700 -0.064 0.000 1.073 364 T CA -0.833 61.223 62.100 -0.073 0.000 0.999 364 T CB 1.443 70.253 68.868 -0.096 0.000 1.098 364 T HN 0.413 nan 8.240 nan 0.000 0.477 365 I N -0.210 120.342 120.570 -0.031 0.000 2.447 365 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 365 I C 0.704 176.778 176.117 -0.071 0.000 1.023 365 I CA -1.082 60.179 61.300 -0.064 0.000 1.083 365 I CB 1.829 39.797 38.000 -0.054 0.000 1.245 365 I HN 0.533 nan 8.210 nan 0.000 0.434 366 D N 5.579 125.924 120.400 -0.091 0.000 2.149 366 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 366 D C 0.915 177.188 176.300 -0.045 0.000 0.990 366 D CA 1.248 55.208 54.000 -0.066 0.000 0.839 366 D CB -0.350 40.403 40.800 -0.077 0.000 0.948 366 D HN 0.693 nan 8.370 nan 0.000 0.460 367 I N -1.768 118.763 120.570 -0.065 0.000 3.211 367 I HA 0.458 4.628 4.170 -0.000 0.000 0.297 367 I C 0.133 176.236 176.117 -0.023 0.000 1.095 367 I CA -1.220 60.052 61.300 -0.046 0.000 1.239 367 I CB 0.568 38.520 38.000 -0.080 0.000 1.455 367 I HN -0.019 nan 8.210 nan 0.000 0.630 368 A N 2.970 125.794 122.820 0.006 0.000 2.341 368 A HA 0.663 4.983 4.320 -0.000 0.000 0.326 368 A C -2.427 175.165 177.584 0.013 0.000 1.402 368 A CA -1.370 50.688 52.037 0.035 0.000 0.957 368 A CB -0.743 18.306 19.000 0.082 0.000 1.151 368 A HN 0.637 nan 8.150 nan 0.000 0.533 369 P HA 0.298 nan 4.420 nan 0.000 0.291 369 P C -0.378 176.957 177.300 0.057 0.000 1.340 369 P CA -0.270 62.856 63.100 0.043 0.000 0.799 369 P CB 0.820 32.607 31.700 0.145 0.000 0.917 370 N N 0.651 119.363 118.700 0.020 0.000 2.003 370 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 370 N C 0.109 175.682 175.510 0.105 0.000 1.166 370 N CA -0.313 52.787 53.050 0.083 0.000 0.760 370 N CB -0.079 38.491 38.487 0.138 0.000 1.607 370 N HN 0.391 nan 8.380 nan 0.000 0.588 371 H N 0.233 119.349 119.070 0.077 0.000 2.670 371 H HA 0.523 5.079 4.556 -0.000 0.000 0.361 371 H C -0.521 174.857 175.328 0.084 0.000 1.169 371 H CA -0.966 55.124 56.048 0.069 0.000 1.198 371 H CB 1.358 31.159 29.762 0.064 0.000 1.700 371 H HN 0.243 nan 8.280 nan 0.000 0.542 372 R N 0.949 121.548 120.500 0.165 0.000 2.438 372 R HA 0.461 4.801 4.340 -0.000 0.000 0.287 372 R C -0.405 176.001 176.300 0.177 0.000 1.077 372 R CA -0.625 55.544 56.100 0.116 0.000 1.034 372 R CB 0.733 31.087 30.300 0.089 0.000 0.993 372 R HN 0.445 nan 8.270 nan 0.000 0.459 373 V N -0.954 119.043 119.914 0.138 0.000 2.876 373 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 373 V C 0.363 176.546 176.094 0.148 0.000 1.085 373 V CA 0.027 62.427 62.300 0.167 0.000 0.945 373 V CB 1.147 33.065 31.823 0.158 0.000 1.017 373 V HN 1.260 nan 8.190 nan 0.000 0.428 374 G N 2.227 111.117 108.800 0.150 0.000 2.610 374 G HA2 0.018 3.978 3.960 -0.000 0.000 0.304 374 G HA3 0.018 3.978 3.960 -0.000 0.000 0.304 374 G C -0.292 174.682 174.900 0.123 0.000 1.309 374 G CA -0.363 44.819 45.100 0.137 0.000 0.906 374 G HN 1.465 nan 8.290 nan 0.000 0.521 375 T N 0.981 115.618 114.554 0.138 0.000 2.870 375 T HA 0.373 4.723 4.350 -0.000 0.000 0.300 375 T C 1.627 176.430 174.700 0.171 0.000 0.989 375 T CA 0.528 62.721 62.100 0.154 0.000 1.139 375 T CB 1.383 70.374 68.868 0.206 0.000 0.920 375 T HN 0.661 nan 8.240 nan 0.000 0.537 376 K N 1.924 122.392 120.400 0.113 0.000 2.147 376 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 376 K C 2.367 179.001 176.600 0.055 0.000 1.049 376 K CA 0.949 57.278 56.287 0.070 0.000 0.936 376 K CB 0.004 32.522 32.500 0.030 0.000 0.722 376 K HN 0.373 nan 8.250 nan 0.000 0.446 377 R N -0.588 119.959 120.500 0.079 0.000 2.096 377 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 377 R C 0.991 177.247 176.300 -0.073 0.000 1.127 377 R CA 1.430 57.523 56.100 -0.012 0.000 0.968 377 R CB 0.023 30.321 30.300 -0.004 0.000 0.861 377 R HN 0.269 nan 8.270 nan 0.000 0.440 378 Y N -0.712 119.662 120.300 0.124 0.000 2.485 378 Y HA 0.229 4.779 4.550 -0.000 0.000 0.260 378 Y C 0.410 176.442 175.900 0.220 0.000 1.173 378 Y CA -0.289 57.910 58.100 0.164 0.000 1.252 378 Y CB 0.317 38.866 38.460 0.149 0.000 1.123 378 Y HN -0.062 nan 8.280 nan 0.000 0.524 379 M N 0.838 120.597 119.600 0.265 0.000 2.239 379 M HA 0.261 4.741 4.480 -0.000 0.000 0.348 379 M C 0.568 176.969 176.300 0.169 0.000 1.239 379 M CA -0.248 55.165 55.300 0.189 0.000 1.114 379 M CB 0.596 33.249 32.600 0.087 0.000 1.641 379 M HN 0.224 nan 8.290 nan 0.000 0.453 380 A N 5.852 128.707 122.820 0.058 0.000 2.407 380 A HA 0.321 4.641 4.320 -0.000 0.000 0.248 380 A C -1.552 175.844 177.584 -0.313 0.000 1.082 380 A CA -1.295 50.580 52.037 -0.270 0.000 0.785 380 A CB -0.336 18.561 19.000 -0.172 0.000 1.020 380 A HN 0.663 nan 8.150 nan 0.000 0.489 381 P HA -0.177 nan 4.420 nan 0.000 0.216 381 P C 0.644 177.829 177.300 -0.192 0.000 1.150 381 P CA 1.535 64.467 63.100 -0.279 0.000 0.837 381 P CB 0.141 31.673 31.700 -0.279 0.000 0.786 382 E N -0.101 119.984 120.200 -0.193 0.000 2.110 382 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 382 E C 2.114 178.632 176.600 -0.137 0.000 0.988 382 E CA 1.028 57.336 56.400 -0.153 0.000 0.804 382 E CB -1.006 28.596 29.700 -0.162 0.000 0.745 382 E HN 0.098 nan 8.360 nan 0.000 0.458 383 V N 0.742 120.576 119.914 -0.134 0.000 2.379 383 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 383 V C 2.192 178.244 176.094 -0.070 0.000 1.044 383 V CA 1.320 63.562 62.300 -0.097 0.000 1.036 383 V CB -0.468 31.316 31.823 -0.065 0.000 0.664 383 V HN 0.202 nan 8.190 nan 0.000 0.453 384 L N 1.169 122.343 121.223 -0.082 0.000 2.046 384 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 384 L C 1.976 178.805 176.870 -0.068 0.000 1.077 384 L CA 2.142 56.938 54.840 -0.073 0.000 0.747 384 L CB -0.591 41.409 42.059 -0.098 0.000 0.896 384 L HN 0.619 nan 8.230 nan 0.000 0.432 385 D N -2.958 117.395 120.400 -0.079 0.000 2.358 385 D HA -0.059 4.581 4.640 -0.000 0.000 0.224 385 D C 0.366 176.632 176.300 -0.058 0.000 1.123 385 D CA -0.172 53.788 54.000 -0.067 0.000 0.833 385 D CB -0.027 40.730 40.800 -0.072 0.000 0.946 385 D HN 0.102 nan 8.370 nan 0.000 0.505 386 D N -0.381 119.985 120.400 -0.057 0.000 3.039 386 D HA -0.225 4.415 4.640 -0.000 0.000 0.222 386 D C 0.902 177.166 176.300 -0.059 0.000 1.179 386 D CA 1.211 55.182 54.000 -0.050 0.000 0.880 386 D CB -1.119 39.663 40.800 -0.029 0.000 1.115 386 D HN 0.526 nan 8.370 nan 0.000 0.416 387 S N -0.447 115.209 115.700 -0.074 0.000 2.527 387 S HA 0.016 4.486 4.470 -0.000 0.000 0.222 387 S C 0.973 175.515 174.600 -0.098 0.000 0.985 387 S CA -0.281 57.872 58.200 -0.078 0.000 0.921 387 S CB 0.433 63.586 63.200 -0.079 0.000 0.772 387 S HN 0.420 nan 8.310 nan 0.000 0.529 388 I N 3.386 123.883 120.570 -0.123 0.000 2.668 388 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 388 I C 0.311 176.334 176.117 -0.156 0.000 1.168 388 I CA 0.050 61.246 61.300 -0.173 0.000 1.424 388 I CB 0.372 38.228 38.000 -0.239 0.000 1.377 388 I HN 0.219 nan 8.210 nan 0.000 0.560 389 N N 7.795 126.402 118.700 -0.155 0.000 2.439 389 N HA 0.105 4.845 4.740 -0.000 0.000 0.243 389 N C 0.608 176.068 175.510 -0.083 0.000 1.088 389 N CA -0.270 52.729 53.050 -0.085 0.000 0.940 389 N CB 0.800 39.253 38.487 -0.057 0.000 1.180 389 N HN 0.755 nan 8.380 nan 0.000 0.505 390 M N 2.142 121.724 119.600 -0.030 0.000 2.557 390 M HA -0.103 4.377 4.480 -0.000 0.000 0.259 390 M C 2.057 178.539 176.300 0.304 0.000 1.086 390 M CA 0.903 56.277 55.300 0.124 0.000 1.096 390 M CB 0.095 32.799 32.600 0.173 0.000 1.424 390 M HN 0.468 nan 8.290 nan 0.000 0.488 391 K N -0.184 120.328 120.400 0.186 0.000 2.062 391 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 391 K C 0.685 177.413 176.600 0.214 0.000 1.051 391 K CA 0.757 57.150 56.287 0.177 0.000 0.941 391 K CB 0.091 32.666 32.500 0.125 0.000 0.719 391 K HN 0.257 nan 8.250 nan 0.000 0.440 392 H N -0.195 118.942 119.070 0.112 0.000 2.722 392 H HA -0.046 4.510 4.556 -0.000 0.000 0.328 392 H C 0.362 175.805 175.328 0.192 0.000 1.067 392 H CA 0.138 56.241 56.048 0.093 0.000 1.447 392 H CB 0.795 30.563 29.762 0.010 0.000 1.469 392 H HN 0.121 nan 8.280 nan 0.000 0.544 393 F N 3.841 123.691 119.950 -0.166 0.000 2.416 393 F HA -0.055 4.472 4.527 -0.000 0.000 0.296 393 F C 1.956 177.763 175.800 0.011 0.000 1.099 393 F CA 0.526 58.468 58.000 -0.097 0.000 1.427 393 F CB 0.312 38.883 39.000 -0.714 0.000 1.079 393 F HN 0.559 nan 8.300 nan 0.000 0.536 394 E N 0.235 120.413 120.200 -0.036 0.000 2.153 394 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 394 E C 2.437 178.993 176.600 -0.074 0.000 0.988 394 E CA 1.341 57.727 56.400 -0.024 0.000 0.811 394 E CB -0.578 29.235 29.700 0.189 0.000 0.746 394 E HN 0.536 nan 8.360 nan 0.000 0.466 395 S N 0.088 115.760 115.700 -0.047 0.000 2.382 395 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 395 S C 1.984 176.390 174.600 -0.323 0.000 1.027 395 S CA 0.770 58.845 58.200 -0.208 0.000 0.991 395 S CB -0.653 62.370 63.200 -0.295 0.000 0.823 395 S HN 0.150 nan 8.310 nan 0.000 0.469 396 F N 1.897 121.675 119.950 -0.286 0.000 2.206 396 F HA 0.229 4.756 4.527 -0.000 0.000 0.298 396 F C 2.631 178.220 175.800 -0.352 0.000 1.090 396 F CA 0.800 58.605 58.000 -0.324 0.000 1.323 396 F CB -0.231 38.496 39.000 -0.455 0.000 1.028 396 F HN 0.106 nan 8.300 nan 0.000 0.492 397 K N 0.244 120.428 120.400 -0.361 0.000 2.025 397 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 397 K C 2.135 178.689 176.600 -0.076 0.000 1.049 397 K CA 1.290 57.321 56.287 -0.426 0.000 0.933 397 K CB -0.160 31.962 32.500 -0.630 0.000 0.714 397 K HN 0.141 nan 8.250 nan 0.000 0.438 398 R N 0.138 120.602 120.500 -0.060 0.000 2.148 398 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 398 R C 2.190 178.530 176.300 0.067 0.000 1.103 398 R CA 1.044 57.158 56.100 0.024 0.000 0.983 398 R CB -0.167 30.131 30.300 -0.004 0.000 0.874 398 R HN 0.174 nan 8.270 nan 0.000 0.451 399 A N 1.062 123.901 122.820 0.031 0.000 1.969 399 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 399 A C 1.442 179.139 177.584 0.188 0.000 1.169 399 A CA 1.428 53.514 52.037 0.082 0.000 0.635 399 A CB -0.163 18.844 19.000 0.012 0.000 0.810 399 A HN 0.148 nan 8.150 nan 0.000 0.445 400 D N 0.057 120.562 120.400 0.174 0.000 2.183 400 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 400 D C 1.855 178.250 176.300 0.157 0.000 0.969 400 D CA 0.780 54.899 54.000 0.198 0.000 0.842 400 D CB -0.124 40.827 40.800 0.252 0.000 0.957 400 D HN 0.327 nan 8.370 nan 0.000 0.484 401 I N 0.515 121.176 120.570 0.153 0.000 2.226 401 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 401 I C 2.384 178.564 176.117 0.105 0.000 1.100 401 I CA 0.959 62.307 61.300 0.081 0.000 1.374 401 I CB -1.275 36.778 38.000 0.089 0.000 1.057 401 I HN 0.069 nan 8.210 nan 0.000 0.413 402 Y N 2.088 122.449 120.300 0.101 0.000 2.181 402 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 402 Y C 2.596 178.657 175.900 0.268 0.000 1.146 402 Y CA 1.942 60.164 58.100 0.202 0.000 1.164 402 Y CB -0.108 38.466 38.460 0.191 0.000 0.982 402 Y HN 0.093 nan 8.280 nan 0.000 0.515 403 A N 0.366 123.333 122.820 0.247 0.000 1.969 403 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 403 A C 2.377 180.078 177.584 0.196 0.000 1.169 403 A CA 1.581 53.769 52.037 0.252 0.000 0.635 403 A CB -0.743 18.432 19.000 0.292 0.000 0.810 403 A HN 0.622 nan 8.150 nan 0.000 0.445 404 M N -0.420 119.222 119.600 0.071 0.000 2.254 404 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 404 M C 2.044 178.282 176.300 -0.103 0.000 1.066 404 M CA 1.441 56.715 55.300 -0.044 0.000 1.123 404 M CB -0.446 32.032 32.600 -0.204 0.000 1.388 404 M HN 0.476 nan 8.290 nan 0.000 0.425 405 G N 0.335 109.074 108.800 -0.101 0.000 2.422 405 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 405 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 405 G C 1.390 176.472 174.900 0.302 0.000 1.140 405 G CA 0.372 45.401 45.100 -0.119 0.000 0.775 405 G HN 0.433 nan 8.290 nan 0.000 0.545 406 L N 0.226 121.704 121.223 0.425 0.000 2.156 406 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 406 L C 2.877 180.104 176.870 0.594 0.000 1.095 406 L CA 0.222 55.336 54.840 0.457 0.000 0.770 406 L CB -0.307 41.839 42.059 0.145 0.000 0.914 406 L HN 0.062 nan 8.230 nan 0.000 0.439 407 V N -0.881 119.360 119.914 0.544 0.000 2.379 407 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 407 V C 2.189 178.612 176.094 0.549 0.000 1.044 407 V CA 1.709 64.324 62.300 0.525 0.000 1.036 407 V CB -0.514 31.535 31.823 0.377 0.000 0.664 407 V HN 0.293 nan 8.190 nan 0.000 0.453 408 F N -1.261 118.841 119.950 0.254 0.000 2.269 408 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 408 F C 2.183 178.156 175.800 0.289 0.000 1.082 408 F CA 1.543 59.655 58.000 0.186 0.000 1.360 408 F CB -0.176 38.875 39.000 0.085 0.000 1.041 408 F HN 0.321 nan 8.300 nan 0.000 0.512 409 W N 2.111 123.657 121.300 0.411 0.000 2.381 409 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 409 W C 2.425 179.195 176.519 0.419 0.000 1.205 409 W CA 1.951 59.568 57.345 0.453 0.000 1.285 409 W CB -0.325 29.429 29.460 0.491 0.000 1.133 409 W HN 0.139 nan 8.180 nan 0.000 0.521 410 E N -0.211 120.177 120.200 0.314 0.000 2.216 410 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 410 E C 2.044 178.699 176.600 0.092 0.000 0.988 410 E CA 1.381 57.822 56.400 0.067 0.000 0.834 410 E CB -0.790 29.119 29.700 0.347 0.000 0.772 410 E HN 0.399 nan 8.360 nan 0.000 0.479 411 I N 2.088 122.716 120.570 0.097 0.000 2.163 411 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 411 I C 2.688 178.719 176.117 -0.143 0.000 1.081 411 I CA 1.341 62.628 61.300 -0.021 0.000 1.353 411 I CB -0.282 37.670 38.000 -0.080 0.000 1.054 411 I HN 0.160 nan 8.210 nan 0.000 0.407 412 A N 0.252 122.941 122.820 -0.217 0.000 2.067 412 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 412 A C 2.344 179.575 177.584 -0.589 0.000 1.158 412 A CA 1.177 52.922 52.037 -0.486 0.000 0.661 412 A CB -0.565 18.029 19.000 -0.677 0.000 0.801 412 A HN 0.304 nan 8.150 nan 0.000 0.452 413 R N -0.783 119.564 120.500 -0.256 0.000 2.092 413 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 413 R C 1.835 178.085 176.300 -0.084 0.000 1.119 413 R CA 0.879 56.932 56.100 -0.078 0.000 0.970 413 R CB -0.064 30.106 30.300 -0.218 0.000 0.864 413 R HN 0.215 nan 8.270 nan 0.000 0.440 414 R N -0.455 119.988 120.500 -0.094 0.000 2.310 414 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 414 R C -0.166 176.055 176.300 -0.132 0.000 0.933 414 R CA 0.022 56.078 56.100 -0.074 0.000 1.054 414 R CB -0.491 29.764 30.300 -0.075 0.000 0.985 414 R HN 0.180 nan 8.270 nan 0.000 0.489 415 C N 1.809 120.999 119.300 -0.183 0.000 2.624 415 C HA 0.250 4.710 4.460 -0.000 0.000 0.397 415 C C 0.793 175.697 174.990 -0.144 0.000 1.331 415 C CA -0.162 58.736 59.018 -0.200 0.000 1.716 415 C CB -0.433 27.139 27.740 -0.280 0.000 2.452 415 C HN 0.261 nan 8.230 nan 0.000 0.586 416 S N 4.960 120.591 115.700 -0.115 0.000 2.429 416 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 416 S C -0.489 174.081 174.600 -0.049 0.000 1.115 416 S CA -0.593 57.584 58.200 -0.037 0.000 1.095 416 S CB 0.192 63.360 63.200 -0.053 0.000 0.987 416 S HN 0.638 nan 8.310 nan 0.000 0.474 417 I N 4.470 125.022 120.570 -0.030 0.000 2.620 417 I HA 0.443 4.613 4.170 -0.000 0.000 0.280 417 I C 0.867 176.978 176.117 -0.011 0.000 1.143 417 I CA -0.240 61.038 61.300 -0.036 0.000 1.163 417 I CB 0.920 38.888 38.000 -0.055 0.000 1.461 417 I HN 0.871 nan 8.210 nan 0.000 0.530 418 G N 2.638 111.436 108.800 -0.003 0.000 2.303 418 G HA2 0.103 4.063 3.960 -0.000 0.000 0.260 418 G HA3 0.103 4.063 3.960 -0.000 0.000 0.260 418 G C 0.876 175.790 174.900 0.023 0.000 1.106 418 G CA 0.038 45.141 45.100 0.005 0.000 0.900 418 G HN 1.327 nan 8.290 nan 0.000 0.495 419 G N -1.039 107.796 108.800 0.059 0.000 2.336 419 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.233 419 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.233 419 G C 0.735 175.702 174.900 0.113 0.000 1.053 419 G CA 0.526 45.687 45.100 0.100 0.000 0.625 419 G HN 2.231 nan 8.290 nan 0.000 0.511 420 I N 1.688 122.288 120.570 0.050 0.000 2.483 420 I HA 0.612 4.782 4.170 -0.000 0.000 0.291 420 I C 0.355 176.504 176.117 0.053 0.000 1.112 420 I CA -0.299 60.999 61.300 -0.004 0.000 1.350 420 I CB -0.112 37.886 38.000 -0.003 0.000 1.419 420 I HN 0.497 nan 8.210 nan 0.000 0.523 421 H N 2.711 121.765 119.070 -0.028 0.000 3.046 421 H HA 0.630 5.186 4.556 -0.000 0.000 0.361 421 H C -1.444 173.873 175.328 -0.018 0.000 1.235 421 H CA -1.032 54.993 56.048 -0.038 0.000 1.146 421 H CB 0.997 30.721 29.762 -0.063 0.000 1.859 421 H HN 0.541 nan 8.280 nan 0.000 0.548 422 E N 1.090 121.335 120.200 0.075 0.000 2.250 422 E HA 0.230 4.580 4.350 -0.000 0.000 0.269 422 E C -0.965 175.662 176.600 0.045 0.000 1.018 422 E CA -0.697 55.717 56.400 0.022 0.000 0.873 422 E CB 1.023 30.744 29.700 0.033 0.000 1.134 422 E HN 0.488 nan 8.360 nan 0.000 0.403 423 D N 0.823 121.219 120.400 -0.006 0.000 2.424 423 D HA -0.020 4.620 4.640 -0.000 0.000 0.244 423 D C -0.886 175.387 176.300 -0.044 0.000 1.134 423 D CA 0.004 54.000 54.000 -0.007 0.000 0.881 423 D CB 0.216 40.993 40.800 -0.040 0.000 1.191 423 D HN 0.305 nan 8.370 nan 0.000 0.445 424 Y N 2.926 123.149 120.300 -0.129 0.000 2.569 424 Y HA 0.107 4.657 4.550 -0.000 0.000 0.332 424 Y C -0.416 175.385 175.900 -0.165 0.000 1.120 424 Y CA 0.490 58.498 58.100 -0.153 0.000 1.416 424 Y CB 0.155 38.522 38.460 -0.155 0.000 1.210 424 Y HN 0.214 nan 8.280 nan 0.000 0.528 425 Q N 5.787 125.137 119.800 -0.750 0.000 2.379 425 Q HA 0.374 4.714 4.340 -0.000 0.000 0.278 425 Q C -1.079 174.679 176.000 -0.404 0.000 1.068 425 Q CA -0.985 54.438 55.803 -0.633 0.000 0.816 425 Q CB 2.638 30.808 28.738 -0.947 0.000 1.387 425 Q HN 0.797 nan 8.270 nan 0.000 0.413 426 L N 2.459 123.614 121.223 -0.114 0.000 2.464 426 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 426 L C -2.001 175.011 176.870 0.236 0.000 1.199 426 L CA -1.504 53.423 54.840 0.145 0.000 0.818 426 L CB 0.122 42.303 42.059 0.204 0.000 1.102 426 L HN 0.277 nan 8.230 nan 0.000 0.473 427 P HA 0.009 nan 4.420 nan 0.000 0.268 427 P C -1.110 176.041 177.300 -0.248 0.000 1.204 427 P CA 0.156 62.979 63.100 -0.461 0.000 0.768 427 P CB 0.084 31.397 31.700 -0.645 0.000 0.842 428 Y N -0.074 120.026 120.300 -0.333 0.000 3.689 428 Y HA -0.291 4.259 4.550 -0.000 0.000 0.221 428 Y C 1.353 177.158 175.900 -0.157 0.000 1.247 428 Y CA 0.464 58.393 58.100 -0.285 0.000 1.671 428 Y CB -3.129 35.161 38.460 -0.283 0.000 1.521 428 Y HN 0.493 nan 8.280 nan 0.000 0.632 429 Y N -0.303 119.985 120.300 -0.020 0.000 2.224 429 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 429 Y C 1.770 177.682 175.900 0.021 0.000 1.146 429 Y CA 1.647 59.760 58.100 0.021 0.000 1.182 429 Y CB -0.487 37.999 38.460 0.043 0.000 0.983 429 Y HN 0.371 nan 8.280 nan 0.000 0.524 430 D N 0.256 120.286 120.400 -0.616 0.000 2.216 430 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 430 D C 1.665 177.842 176.300 -0.205 0.000 0.960 430 D CA 0.827 54.595 54.000 -0.386 0.000 0.861 430 D CB -0.613 39.866 40.800 -0.536 0.000 0.985 430 D HN 0.426 nan 8.370 nan 0.000 0.493 431 L N 0.108 121.215 121.223 -0.195 0.000 2.072 431 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 431 L C 0.712 177.539 176.870 -0.073 0.000 1.079 431 L CA 0.465 55.242 54.840 -0.105 0.000 0.752 431 L CB 0.112 42.135 42.059 -0.060 0.000 0.906 431 L HN 0.042 nan 8.230 nan 0.000 0.436 432 V N 0.165 120.050 119.914 -0.048 0.000 2.604 432 V HA 0.414 4.534 4.120 -0.000 0.000 0.305 432 V C -2.058 174.036 176.094 0.000 0.000 1.043 432 V CA -1.701 60.577 62.300 -0.036 0.000 0.888 432 V CB 2.347 34.132 31.823 -0.063 0.000 0.995 432 V HN -0.059 nan 8.190 nan 0.000 0.429 433 P HA 0.320 nan 4.420 nan 0.000 0.297 433 P C -0.755 176.569 177.300 0.040 0.000 1.307 433 P CA -0.490 62.626 63.100 0.027 0.000 0.773 433 P CB 0.474 32.184 31.700 0.017 0.000 1.265 434 S N -1.271 114.460 115.700 0.052 0.000 2.537 434 S HA 0.108 4.578 4.470 -0.000 0.000 0.286 434 S C 0.053 174.676 174.600 0.039 0.000 1.299 434 S CA 0.021 58.255 58.200 0.056 0.000 1.067 434 S CB -1.042 62.196 63.200 0.063 0.000 0.864 434 S HN 0.699 nan 8.310 nan 0.000 0.494 435 D N 1.256 121.679 120.400 0.038 0.000 3.357 435 D HA -0.096 4.544 4.640 -0.000 0.000 0.238 435 D C -2.357 173.954 176.300 0.018 0.000 1.126 435 D CA 0.215 54.232 54.000 0.027 0.000 0.984 435 D CB -0.456 40.357 40.800 0.022 0.000 0.925 435 D HN 0.526 nan 8.370 nan 0.000 0.414 436 P HA 0.316 nan 4.420 nan 0.000 0.282 436 P C -0.368 176.928 177.300 -0.006 0.000 1.259 436 P CA -0.697 62.401 63.100 -0.004 0.000 0.826 436 P CB 1.500 33.187 31.700 -0.021 0.000 1.064 437 S N -0.057 115.634 115.700 -0.015 0.000 2.669 437 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 437 S C 1.361 175.947 174.600 -0.023 0.000 1.225 437 S CA -0.654 57.538 58.200 -0.013 0.000 0.991 437 S CB 0.198 63.390 63.200 -0.013 0.000 0.987 437 S HN 0.176 nan 8.310 nan 0.000 0.552 438 V N 0.836 120.740 119.914 -0.017 0.000 2.343 438 V HA -0.132 3.987 4.120 -0.000 0.000 0.247 438 V C 2.732 178.801 176.094 -0.041 0.000 1.051 438 V CA 2.200 64.486 62.300 -0.023 0.000 1.036 438 V CB -1.225 30.594 31.823 -0.008 0.000 0.654 438 V HN 1.007 nan 8.190 nan 0.000 0.451 439 E N -0.029 120.149 120.200 -0.036 0.000 2.106 439 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 439 E C 2.261 178.826 176.600 -0.057 0.000 0.984 439 E CA 1.262 57.636 56.400 -0.043 0.000 0.806 439 E CB 0.008 29.689 29.700 -0.032 0.000 0.750 439 E HN 0.689 nan 8.360 nan 0.000 0.458 440 E N -0.343 119.823 120.200 -0.058 0.000 2.072 440 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 440 E C 2.006 178.541 176.600 -0.108 0.000 0.985 440 E CA 0.805 57.162 56.400 -0.071 0.000 0.801 440 E CB 0.058 29.724 29.700 -0.057 0.000 0.750 440 E HN 0.261 nan 8.360 nan 0.000 0.452 441 M N 0.062 119.589 119.600 -0.121 0.000 2.319 441 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 441 M C 2.120 178.304 176.300 -0.195 0.000 1.068 441 M CA 1.084 56.272 55.300 -0.187 0.000 1.118 441 M CB -0.508 31.993 32.600 -0.164 0.000 1.395 441 M HN 0.010 nan 8.290 nan 0.000 0.435 442 R N 0.435 120.854 120.500 -0.135 0.000 2.115 442 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 442 R C 1.940 178.168 176.300 -0.121 0.000 1.111 442 R CA 1.190 57.218 56.100 -0.121 0.000 0.976 442 R CB 0.140 30.389 30.300 -0.086 0.000 0.870 442 R HN 0.287 nan 8.270 nan 0.000 0.445 443 K N -0.498 119.834 120.400 -0.113 0.000 2.211 443 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 443 K C 1.820 178.349 176.600 -0.118 0.000 1.050 443 K CA 1.098 57.325 56.287 -0.100 0.000 0.945 443 K CB 0.275 32.725 32.500 -0.083 0.000 0.732 443 K HN 0.051 nan 8.250 nan 0.000 0.451 444 V N 0.037 119.851 119.914 -0.168 0.000 2.374 444 V HA -0.126 3.994 4.120 -0.000 0.000 0.241 444 V C 2.074 178.042 176.094 -0.210 0.000 1.034 444 V CA 1.025 63.207 62.300 -0.197 0.000 1.037 444 V CB 0.040 31.698 31.823 -0.276 0.000 0.682 444 V HN -0.006 nan 8.190 nan 0.000 0.463 445 V N -0.767 118.983 119.914 -0.273 0.000 2.346 445 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 445 V C 2.399 178.404 176.094 -0.148 0.000 1.037 445 V CA 2.000 64.162 62.300 -0.230 0.000 1.029 445 V CB -0.603 31.048 31.823 -0.286 0.000 0.663 445 V HN 0.593 nan 8.190 nan 0.000 0.454 446 C N -0.340 118.877 119.300 -0.139 0.000 2.564 446 C HA 0.034 4.494 4.460 -0.000 0.000 0.281 446 C C 2.678 177.619 174.990 -0.082 0.000 1.314 446 C CA 0.222 59.176 59.018 -0.106 0.000 1.706 446 C CB -0.577 27.101 27.740 -0.104 0.000 2.109 446 C HN 0.570 nan 8.230 nan 0.000 0.502 447 E N 0.853 121.005 120.200 -0.081 0.000 2.015 447 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 447 E C 2.145 178.711 176.600 -0.057 0.000 0.991 447 E CA 1.140 57.501 56.400 -0.064 0.000 0.802 447 E CB -0.221 29.442 29.700 -0.063 0.000 0.759 447 E HN 0.635 nan 8.360 nan 0.000 0.447 448 Q N 0.074 119.836 119.800 -0.064 0.000 2.389 448 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 448 Q C 0.018 175.990 176.000 -0.046 0.000 0.944 448 Q CA 0.176 55.947 55.803 -0.053 0.000 0.908 448 Q CB 0.301 29.004 28.738 -0.059 0.000 1.002 448 Q HN 0.043 nan 8.270 nan 0.000 0.493 449 K N 0.001 120.370 120.400 -0.052 0.000 3.069 449 K HA -0.180 4.140 4.320 -0.000 0.000 0.267 449 K C -0.982 175.603 176.600 -0.025 0.000 1.082 449 K CA 0.288 56.554 56.287 -0.035 0.000 0.782 449 K CB -1.700 30.791 32.500 -0.015 0.000 1.230 449 K HN 0.179 nan 8.250 nan 0.000 0.488 450 L N 0.511 121.712 121.223 -0.038 0.000 2.349 450 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 450 L C 0.651 177.533 176.870 0.019 0.000 1.115 450 L CA -0.230 54.597 54.840 -0.023 0.000 0.820 450 L CB 0.900 42.944 42.059 -0.025 0.000 1.135 450 L HN 0.067 nan 8.230 nan 0.000 0.445 451 R N 2.508 122.949 120.500 -0.099 0.000 2.888 451 R HA 0.530 4.870 4.340 -0.000 0.000 0.266 451 R C -2.517 173.359 176.300 -0.706 0.000 1.020 451 R CA -1.831 54.039 56.100 -0.383 0.000 0.963 451 R CB 1.083 31.173 30.300 -0.350 0.000 1.197 451 R HN 0.250 nan 8.270 nan 0.000 0.481 452 P HA 0.034 nan 4.420 nan 0.000 0.265 452 P C -0.904 176.070 177.300 -0.542 0.000 1.193 452 P CA -0.139 62.194 63.100 -1.278 0.000 0.765 452 P CB 0.389 30.793 31.700 -2.160 0.000 0.823 453 N N 2.484 121.046 118.700 -0.230 0.000 2.447 453 N HA 0.076 4.816 4.740 -0.000 0.000 0.263 453 N C -0.664 174.905 175.510 0.098 0.000 1.226 453 N CA 0.215 53.256 53.050 -0.014 0.000 0.906 453 N CB -0.166 38.328 38.487 0.012 0.000 1.060 453 N HN 0.255 nan 8.380 nan 0.000 0.468 454 I N 5.208 125.735 120.570 -0.072 0.000 2.306 454 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 454 I C -1.862 173.985 176.117 -0.450 0.000 1.036 454 I CA -1.963 59.105 61.300 -0.386 0.000 1.221 454 I CB 1.157 39.002 38.000 -0.257 0.000 1.385 454 I HN 0.456 nan 8.210 nan 0.000 0.472 455 P HA 0.150 nan 4.420 nan 0.000 0.270 455 P C 0.132 177.331 177.300 -0.168 0.000 1.223 455 P CA -0.238 62.677 63.100 -0.309 0.000 0.785 455 P CB 0.607 32.210 31.700 -0.163 0.000 0.923 456 N N 0.983 119.675 118.700 -0.014 0.000 2.309 456 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 456 N C 1.515 177.100 175.510 0.125 0.000 1.018 456 N CA 0.899 53.977 53.050 0.048 0.000 0.876 456 N CB -0.557 37.952 38.487 0.036 0.000 0.972 456 N HN 0.506 nan 8.380 nan 0.000 0.434 457 R N -0.726 119.888 120.500 0.191 0.000 2.237 457 R HA -0.031 4.309 4.340 -0.000 0.000 0.219 457 R C 0.924 177.398 176.300 0.290 0.000 1.080 457 R CA 0.742 56.972 56.100 0.216 0.000 0.995 457 R CB -0.664 29.750 30.300 0.190 0.000 0.875 457 R HN 0.160 nan 8.270 nan 0.000 0.462 458 W N 1.410 122.715 121.300 0.010 0.000 2.595 458 W HA 0.065 4.724 4.660 -0.000 0.000 0.257 458 W C 1.554 178.078 176.519 0.008 0.000 1.267 458 W CA 0.253 57.602 57.345 0.007 0.000 1.300 458 W CB -0.156 29.314 29.460 0.017 0.000 1.120 458 W HN 0.157 nan 8.180 nan 0.000 0.618 459 Q N -0.054 119.878 119.800 0.219 0.000 2.444 459 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 459 Q C 2.087 178.136 176.000 0.081 0.000 0.948 459 Q CA 1.181 57.061 55.803 0.128 0.000 0.946 459 Q CB -0.351 28.446 28.738 0.099 0.000 1.027 459 Q HN 0.418 nan 8.270 nan 0.000 0.513 460 S N 0.190 115.934 115.700 0.073 0.000 2.335 460 S HA -0.079 4.391 4.470 -0.000 0.000 0.217 460 S C 1.503 176.114 174.600 0.018 0.000 1.032 460 S CA 0.667 58.890 58.200 0.039 0.000 0.985 460 S CB -0.610 62.608 63.200 0.031 0.000 0.896 460 S HN 0.469 nan 8.310 nan 0.000 0.445 461 C N 0.493 119.794 119.300 0.002 0.000 2.401 461 C HA 0.798 5.258 4.460 -0.000 0.000 0.356 461 C C 1.541 176.524 174.990 -0.012 0.000 1.192 461 C CA -0.411 58.597 59.018 -0.016 0.000 2.028 461 C CB 1.392 29.107 27.740 -0.042 0.000 2.344 461 C HN 0.515 nan 8.230 nan 0.000 0.525 462 E N 1.308 121.498 120.200 -0.016 0.000 2.072 462 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 462 E C 2.128 178.715 176.600 -0.023 0.000 0.985 462 E CA 2.165 58.559 56.400 -0.010 0.000 0.801 462 E CB -0.448 29.247 29.700 -0.010 0.000 0.750 462 E HN 0.857 nan 8.360 nan 0.000 0.452 463 A N 0.736 123.525 122.820 -0.051 0.000 1.908 463 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 463 A C 2.163 179.687 177.584 -0.101 0.000 1.181 463 A CA 1.435 53.424 52.037 -0.078 0.000 0.627 463 A CB -0.660 18.277 19.000 -0.105 0.000 0.818 463 A HN 0.365 nan 8.150 nan 0.000 0.445 464 L N -1.226 119.922 121.223 -0.124 0.000 2.217 464 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 464 L C 2.555 179.444 176.870 0.031 0.000 1.107 464 L CA 1.615 56.352 54.840 -0.171 0.000 0.783 464 L CB -0.993 40.904 42.059 -0.270 0.000 0.919 464 L HN 0.462 nan 8.230 nan 0.000 0.442 465 R N -0.962 119.569 120.500 0.052 0.000 2.073 465 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 465 R C 2.277 178.625 176.300 0.079 0.000 1.120 465 R CA 0.883 57.040 56.100 0.094 0.000 0.967 465 R CB 0.030 30.367 30.300 0.063 0.000 0.862 465 R HN 0.082 nan 8.270 nan 0.000 0.436 466 V N 0.664 120.603 119.914 0.043 0.000 2.358 466 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 466 V C 2.352 178.479 176.094 0.055 0.000 1.047 466 V CA 1.480 63.802 62.300 0.037 0.000 1.035 466 V CB -0.317 31.517 31.823 0.018 0.000 0.658 466 V HN 0.360 nan 8.190 nan 0.000 0.452 467 M N -0.230 119.402 119.600 0.053 0.000 2.159 467 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 467 M C 2.373 178.764 176.300 0.153 0.000 1.063 467 M CA 2.193 57.548 55.300 0.091 0.000 1.110 467 M CB -1.141 31.460 32.600 0.002 0.000 1.374 467 M HN 0.431 nan 8.290 nan 0.000 0.411 468 A N -0.307 122.636 122.820 0.205 0.000 1.969 468 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 468 A C 2.278 179.885 177.584 0.039 0.000 1.169 468 A CA 1.632 53.787 52.037 0.196 0.000 0.635 468 A CB -0.542 18.631 19.000 0.289 0.000 0.810 468 A HN 0.467 nan 8.150 nan 0.000 0.445 469 K N -0.327 120.096 120.400 0.038 0.000 2.097 469 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 469 K C 1.726 178.293 176.600 -0.054 0.000 1.050 469 K CA 1.315 57.603 56.287 0.001 0.000 0.938 469 K CB -0.253 32.263 32.500 0.026 0.000 0.718 469 K HN 0.506 nan 8.250 nan 0.000 0.442 470 I N 0.640 121.185 120.570 -0.042 0.000 2.202 470 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 470 I C 2.431 178.398 176.117 -0.250 0.000 1.091 470 I CA 1.100 62.350 61.300 -0.084 0.000 1.368 470 I CB -0.150 37.862 38.000 0.020 0.000 1.058 470 I HN 0.171 nan 8.210 nan 0.000 0.410 471 M N -0.074 119.333 119.600 -0.323 0.000 2.082 471 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 471 M C 2.454 178.136 176.300 -1.029 0.000 1.069 471 M CA 1.981 56.795 55.300 -0.810 0.000 1.102 471 M CB -0.347 31.791 32.600 -0.769 0.000 1.336 471 M HN 0.061 nan 8.290 nan 0.000 0.404 472 R N -0.378 119.806 120.500 -0.528 0.000 2.148 472 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 472 R C 1.530 177.520 176.300 -0.517 0.000 1.088 472 R CA 0.918 56.831 56.100 -0.311 0.000 0.985 472 R CB -0.095 30.137 30.300 -0.113 0.000 0.880 472 R HN 0.488 nan 8.270 nan 0.000 0.451 473 E N -0.999 118.900 120.200 -0.502 0.000 2.489 473 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 473 E C 0.960 177.259 176.600 -0.502 0.000 1.057 473 E CA 0.117 56.159 56.400 -0.597 0.000 0.866 473 E CB 0.370 29.979 29.700 -0.152 0.000 0.916 473 E HN 0.315 nan 8.360 nan 0.000 0.500 474 C N -0.489 118.551 119.300 -0.432 0.000 3.097 474 C HA 0.112 4.572 4.460 -0.000 0.000 0.335 474 C C 0.956 175.993 174.990 0.077 0.000 1.283 474 C CA -0.631 58.267 59.018 -0.200 0.000 1.778 474 C CB -0.290 27.272 27.740 -0.296 0.000 2.365 474 C HN 0.548 nan 8.230 nan 0.000 0.627 475 W N 0.970 122.224 121.300 -0.076 0.000 3.364 475 W HA 0.355 5.015 4.660 -0.000 0.000 0.397 475 W C 0.241 176.823 176.519 0.105 0.000 1.107 475 W CA -1.441 55.992 57.345 0.146 0.000 1.892 475 W CB -1.590 27.900 29.460 0.050 0.000 1.027 475 W HN 0.392 nan 8.180 nan 0.000 0.761 476 Y N 0.296 120.768 120.300 0.287 0.000 2.457 476 Y HA 0.149 4.699 4.550 -0.000 0.000 0.341 476 Y C 1.771 177.712 175.900 0.068 0.000 1.240 476 Y CA 0.203 58.389 58.100 0.143 0.000 1.437 476 Y CB 0.832 39.342 38.460 0.083 0.000 1.328 476 Y HN -0.027 nan 8.280 nan 0.000 0.588 477 A N 2.264 125.211 122.820 0.211 0.000 1.968 477 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 477 A C 0.957 178.548 177.584 0.011 0.000 1.169 477 A CA 0.727 52.798 52.037 0.056 0.000 0.638 477 A CB -0.317 18.703 19.000 0.034 0.000 0.812 477 A HN 0.774 nan 8.150 nan 0.000 0.446 478 N N -0.328 118.389 118.700 0.027 0.000 2.479 478 N HA 0.269 5.009 4.740 -0.000 0.000 0.285 478 N C 1.096 176.612 175.510 0.010 0.000 1.075 478 N CA 0.496 53.532 53.050 -0.023 0.000 0.967 478 N CB 1.526 39.970 38.487 -0.071 0.000 1.137 478 N HN 0.070 nan 8.380 nan 0.000 0.472 479 G N 2.641 111.426 108.800 -0.026 0.000 2.414 479 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 479 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 479 G C 1.333 176.237 174.900 0.006 0.000 1.188 479 G CA 1.005 46.097 45.100 -0.013 0.000 0.783 479 G HN 0.703 nan 8.290 nan 0.000 0.537 480 A N 1.078 123.879 122.820 -0.030 0.000 1.978 480 A HA 0.250 4.570 4.320 -0.000 0.000 0.220 480 A C 2.724 180.298 177.584 -0.016 0.000 1.170 480 A CA 2.163 54.184 52.037 -0.027 0.000 0.636 480 A CB -0.610 18.358 19.000 -0.055 0.000 0.810 480 A HN 0.796 nan 8.150 nan 0.000 0.448 481 A N -0.359 122.432 122.820 -0.049 0.000 2.015 481 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 481 A C 1.472 179.118 177.584 0.102 0.000 1.163 481 A CA 0.346 52.307 52.037 -0.126 0.000 0.646 481 A CB -0.224 18.500 19.000 -0.460 0.000 0.806 481 A HN 0.568 nan 8.150 nan 0.000 0.448 482 R N -0.560 120.093 120.500 0.255 0.000 2.784 482 R HA 0.362 4.702 4.340 -0.000 0.000 0.266 482 R C -0.326 176.077 176.300 0.170 0.000 1.044 482 R CA -0.327 55.958 56.100 0.310 0.000 1.151 482 R CB 0.222 30.653 30.300 0.218 0.000 1.037 482 R HN 0.355 nan 8.270 nan 0.000 0.478 483 L N 0.831 122.128 121.223 0.123 0.000 2.472 483 L HA 0.126 4.466 4.340 -0.000 0.000 0.260 483 L C 0.919 177.825 176.870 0.060 0.000 1.209 483 L CA -0.060 54.822 54.840 0.071 0.000 0.817 483 L CB 0.541 42.614 42.059 0.024 0.000 1.106 483 L HN 0.746 nan 8.230 nan 0.000 0.479 484 T N -1.755 112.833 114.554 0.056 0.000 2.934 484 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 484 T C 0.952 175.679 174.700 0.045 0.000 1.005 484 T CA -0.297 61.847 62.100 0.073 0.000 1.041 484 T CB 1.680 70.593 68.868 0.076 0.000 1.042 484 T HN 0.627 nan 8.240 nan 0.000 0.505 485 A N 1.049 123.905 122.820 0.060 0.000 1.978 485 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 485 A C 2.177 179.748 177.584 -0.022 0.000 1.170 485 A CA 1.129 53.140 52.037 -0.044 0.000 0.636 485 A CB -0.984 17.895 19.000 -0.201 0.000 0.810 485 A HN 0.841 nan 8.150 nan 0.000 0.448 486 L N -1.662 119.572 121.223 0.019 0.000 2.179 486 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 486 L C 2.676 179.561 176.870 0.026 0.000 1.096 486 L CA 1.125 55.979 54.840 0.023 0.000 0.779 486 L CB -0.165 41.914 42.059 0.034 0.000 0.922 486 L HN 0.333 nan 8.230 nan 0.000 0.443 487 R N 0.504 121.020 120.500 0.028 0.000 2.075 487 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 487 R C 2.003 178.319 176.300 0.027 0.000 1.126 487 R CA 1.588 57.706 56.100 0.029 0.000 0.963 487 R CB -0.443 29.876 30.300 0.032 0.000 0.858 487 R HN 0.275 nan 8.270 nan 0.000 0.435 488 I N 0.528 121.107 120.570 0.015 0.000 2.315 488 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 488 I C 2.447 178.602 176.117 0.062 0.000 1.117 488 I CA 1.191 62.507 61.300 0.027 0.000 1.404 488 I CB -0.338 37.638 38.000 -0.040 0.000 1.071 488 I HN 0.159 nan 8.210 nan 0.000 0.419 489 K N 1.579 122.005 120.400 0.044 0.000 2.057 489 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 489 K C 2.156 178.783 176.600 0.046 0.000 1.050 489 K CA 1.502 57.820 56.287 0.051 0.000 0.935 489 K CB 0.027 32.549 32.500 0.037 0.000 0.715 489 K HN 0.195 nan 8.250 nan 0.000 0.439 490 K N -0.040 120.382 120.400 0.038 0.000 2.057 490 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 490 K C 2.099 178.717 176.600 0.032 0.000 1.050 490 K CA 1.909 58.216 56.287 0.033 0.000 0.935 490 K CB -0.050 32.468 32.500 0.030 0.000 0.715 490 K HN 0.385 nan 8.250 nan 0.000 0.439 491 T N -0.278 114.298 114.554 0.036 0.000 2.821 491 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 491 T C 1.756 176.476 174.700 0.034 0.000 1.046 491 T CA 0.646 62.767 62.100 0.035 0.000 1.139 491 T CB -0.156 68.736 68.868 0.040 0.000 0.871 491 T HN -0.043 nan 8.240 nan 0.000 0.454 492 L N 1.455 122.705 121.223 0.045 0.000 2.156 492 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 492 L C 2.936 179.813 176.870 0.013 0.000 1.095 492 L CA 1.106 55.965 54.840 0.032 0.000 0.770 492 L CB -1.326 40.766 42.059 0.056 0.000 0.914 492 L HN 0.377 nan 8.230 nan 0.000 0.439 493 S N -1.254 114.458 115.700 0.019 0.000 2.402 493 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 493 S C 1.898 176.501 174.600 0.006 0.000 1.021 493 S CA 1.086 59.293 58.200 0.012 0.000 0.974 493 S CB 0.063 63.275 63.200 0.019 0.000 0.800 493 S HN 0.533 nan 8.310 nan 0.000 0.484 494 Q N -0.170 119.636 119.800 0.009 0.000 2.123 494 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 494 Q C 2.106 178.106 176.000 -0.001 0.000 0.966 494 Q CA 1.090 56.897 55.803 0.006 0.000 0.845 494 Q CB -0.194 28.551 28.738 0.010 0.000 0.907 494 Q HN 0.433 nan 8.270 nan 0.000 0.439 495 L N 0.623 121.844 121.223 -0.003 0.000 2.109 495 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 495 L C 2.321 179.177 176.870 -0.023 0.000 1.086 495 L CA 1.720 56.552 54.840 -0.013 0.000 0.760 495 L CB -0.342 41.707 42.059 -0.016 0.000 0.910 495 L HN 0.178 nan 8.230 nan 0.000 0.437 496 S N -1.769 113.917 115.700 -0.023 0.000 2.402 496 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 496 S C 1.865 176.450 174.600 -0.024 0.000 1.021 496 S CA 0.951 59.133 58.200 -0.030 0.000 0.974 496 S CB -0.570 62.612 63.200 -0.029 0.000 0.800 496 S HN 0.602 nan 8.310 nan 0.000 0.484 497 Q N 0.672 120.463 119.800 -0.016 0.000 2.364 497 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 497 Q C 2.311 178.303 176.000 -0.014 0.000 0.970 497 Q CA 1.012 56.808 55.803 -0.012 0.000 0.888 497 Q CB -0.207 28.528 28.738 -0.006 0.000 0.951 497 Q HN 0.716 nan 8.270 nan 0.000 0.469 498 Q N 0.531 120.321 119.800 -0.016 0.000 2.119 498 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 498 Q C 0.535 176.523 176.000 -0.020 0.000 0.972 498 Q CA 1.149 56.942 55.803 -0.016 0.000 0.847 498 Q CB 0.369 29.097 28.738 -0.017 0.000 0.903 498 Q HN 0.257 nan 8.270 nan 0.000 0.433 499 E N -1.241 118.944 120.200 -0.025 0.000 2.603 499 E HA 0.276 4.626 4.350 -0.000 0.000 0.211 499 E C -0.285 176.298 176.600 -0.028 0.000 0.995 499 E CA 0.252 56.635 56.400 -0.028 0.000 0.990 499 E CB 1.549 31.228 29.700 -0.036 0.000 1.036 499 E HN 0.444 nan 8.360 nan 0.000 0.475 500 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