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 3mdy_1_C DATA FIRST_RESID 174 DATA SEQUENCE ESLRDLIEQS QSSGSGSGLP LLVQRTIAKQ IQMVKQIGKG RYGEVWMGKW DATA SEQUENCE RGEKVAVKVF FTTEEASWFR ETEIYQTVLM RHENILGFIA ADIKGTGSWT DATA SEQUENCE QLYLITDYHE NGSLYDYLKS TTLDAKSMLK LAYSSVSGLC HLHTEIFSTQ DATA SEQUENCE GKPAIAHRDL KSKNILVKKN GTCCIADLGL AVKFIXXXXX XXIPPNTRVG DATA SEQUENCE TKRYMPPEVL DESLNRNHFQ SYIMADMYSF GLILWEVARR CVSGGIVEEY DATA SEQUENCE QLPYHDLVPS DPSYEDMREI VCIKKLRPSF PNRWSSDECL RQMGKLMTEC DATA SEQUENCE WAHNPASRLT ALRVKKTLAK MSESQDI 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 174 E HA 0.000 nan 4.350 nan 0.000 0.291 174 E C 0.000 176.733 176.600 0.221 0.000 1.382 174 E CA 0.000 56.524 56.400 0.206 0.000 0.976 174 E CB 0.000 29.771 29.700 0.118 0.000 0.812 175 S N 1.564 117.338 115.700 0.123 0.000 2.519 175 S HA 0.217 4.038 4.470 -1.081 0.000 0.310 175 S C 1.318 175.961 174.600 0.071 0.000 1.201 175 S CA 0.229 58.485 58.200 0.094 0.000 1.179 175 S CB -0.179 63.055 63.200 0.057 0.000 1.104 175 S HN 0.572 nan 8.310 nan 0.000 0.527 176 L N 6.341 127.611 121.223 0.078 0.000 2.127 176 L HA -0.060 3.632 4.340 -1.081 0.000 0.211 176 L C 2.811 179.656 176.870 -0.043 0.000 1.089 176 L CA 2.505 57.335 54.840 -0.017 0.000 0.757 176 L CB -1.200 40.833 42.059 -0.045 0.000 0.899 176 L HN 0.773 nan 8.230 nan 0.000 0.434 177 R N -0.527 119.966 120.500 -0.011 0.000 2.073 177 R HA -0.167 3.524 4.340 -1.081 0.000 0.234 177 R C 1.930 178.226 176.300 -0.007 0.000 1.134 177 R CA 1.937 58.031 56.100 -0.011 0.000 0.952 177 R CB -1.745 28.557 30.300 0.004 0.000 0.850 177 R HN 0.520 nan 8.270 nan 0.000 0.433 178 D N 0.573 120.976 120.400 0.005 0.000 2.144 178 D HA -0.076 3.915 4.640 -1.081 0.000 0.199 178 D C 1.991 178.293 176.300 0.002 0.000 0.984 178 D CA 1.185 55.190 54.000 0.008 0.000 0.834 178 D CB -0.195 40.616 40.800 0.019 0.000 0.955 178 D HN 0.304 nan 8.370 nan 0.000 0.465 179 L N 0.468 121.688 121.223 -0.005 0.000 2.083 179 L HA -0.123 3.569 4.340 -1.081 0.000 0.209 179 L C 2.391 179.239 176.870 -0.038 0.000 1.083 179 L CA 0.953 55.780 54.840 -0.021 0.000 0.752 179 L CB -0.322 41.709 42.059 -0.047 0.000 0.899 179 L HN 0.021 nan 8.230 nan 0.000 0.433 180 I N -1.275 119.266 120.570 -0.049 0.000 2.202 180 I HA -0.247 3.275 4.170 -1.081 0.000 0.242 180 I C 2.610 178.720 176.117 -0.012 0.000 1.091 180 I CA 0.964 62.240 61.300 -0.041 0.000 1.368 180 I CB -0.322 37.647 38.000 -0.051 0.000 1.058 180 I HN 0.103 nan 8.210 nan 0.000 0.410 181 E N 0.085 120.281 120.200 -0.007 0.000 2.085 181 E HA -0.284 3.418 4.350 -1.081 0.000 0.194 181 E C 2.095 178.698 176.600 0.004 0.000 0.994 181 E CA 1.353 57.754 56.400 0.002 0.000 0.801 181 E CB -0.443 29.258 29.700 0.003 0.000 0.743 181 E HN 0.601 nan 8.360 nan 0.000 0.453 182 Q N 0.039 119.841 119.800 0.003 0.000 2.096 182 Q HA -0.159 3.533 4.340 -1.081 0.000 0.204 182 Q C 2.546 178.550 176.000 0.006 0.000 0.982 182 Q CA 1.991 57.798 55.803 0.006 0.000 0.850 182 Q CB -0.229 28.513 28.738 0.006 0.000 0.901 182 Q HN 0.553 nan 8.270 nan 0.000 0.422 183 S N -0.258 115.444 115.700 0.003 0.000 2.425 183 S HA -0.070 3.752 4.470 -1.081 0.000 0.225 183 S C 1.737 176.345 174.600 0.014 0.000 1.024 183 S CA 0.392 58.595 58.200 0.006 0.000 0.951 183 S CB -0.023 63.176 63.200 -0.001 0.000 0.796 183 S HN 0.297 nan 8.310 nan 0.000 0.498 184 Q N 1.150 120.960 119.800 0.016 0.000 2.378 184 Q HA 0.149 3.841 4.340 -1.081 0.000 0.205 184 Q C 2.019 178.032 176.000 0.021 0.000 0.954 184 Q CA 0.944 56.761 55.803 0.024 0.000 0.901 184 Q CB -0.142 28.615 28.738 0.031 0.000 0.981 184 Q HN 0.573 nan 8.270 nan 0.000 0.483 185 S N 0.519 116.229 115.700 0.016 0.000 2.382 185 S HA -0.180 3.641 4.470 -1.081 0.000 0.228 185 S C 1.924 176.533 174.600 0.015 0.000 1.027 185 S CA 1.201 59.409 58.200 0.014 0.000 0.991 185 S CB -0.255 62.952 63.200 0.012 0.000 0.823 185 S HN 0.404 nan 8.310 nan 0.000 0.469 186 S N 0.681 116.390 115.700 0.014 0.000 2.404 186 S HA 0.253 4.074 4.470 -1.081 0.000 0.216 186 S C 0.939 175.549 174.600 0.016 0.000 1.039 186 S CA 1.502 59.710 58.200 0.014 0.000 1.062 186 S CB -0.688 62.520 63.200 0.014 0.000 1.046 186 S HN 0.830 nan 8.310 nan 0.000 0.415 187 G N -2.630 106.182 108.800 0.019 0.000 2.352 187 G HA2 0.407 3.719 3.960 -1.081 0.000 0.302 187 G HA3 0.407 3.719 3.960 -1.081 0.000 0.302 187 G C 0.244 175.157 174.900 0.022 0.000 1.370 187 G CA 0.142 45.254 45.100 0.020 0.000 0.918 187 G HN 1.046 nan 8.290 nan 0.000 0.610 188 S N -2.015 113.698 115.700 0.021 0.000 1.991 188 S HA -0.181 3.641 4.470 -1.081 0.000 0.246 188 S C 1.392 176.005 174.600 0.021 0.000 0.933 188 S CA 2.461 60.671 58.200 0.018 0.000 1.899 188 S CB -1.479 61.729 63.200 0.013 0.000 1.228 188 S HN 2.405 nan 8.310 nan 0.000 0.496 189 G N 1.783 110.601 108.800 0.029 0.000 2.332 189 G HA2 0.556 3.867 3.960 -1.081 0.000 0.310 189 G HA3 0.556 3.867 3.960 -1.081 0.000 0.310 189 G C -0.337 174.607 174.900 0.074 0.000 1.123 189 G CA 0.181 45.306 45.100 0.042 0.000 0.873 189 G HN 0.528 nan 8.290 nan 0.000 0.460 190 S N 0.467 116.221 115.700 0.090 0.000 2.564 190 S HA 0.649 4.471 4.470 -1.081 0.000 0.278 190 S C 0.961 175.747 174.600 0.310 0.000 1.333 190 S CA 0.716 59.012 58.200 0.160 0.000 1.048 190 S CB 0.918 64.213 63.200 0.158 0.000 0.900 190 S HN 1.899 nan 8.310 nan 0.000 0.505 191 G N 1.491 110.442 108.800 0.252 0.000 2.582 191 G HA2 -0.149 3.163 3.960 -1.081 0.000 0.222 191 G HA3 -0.149 3.163 3.960 -1.081 0.000 0.222 191 G C -0.845 174.065 174.900 0.017 0.000 1.311 191 G CA -0.908 44.276 45.100 0.140 0.000 0.915 191 G HN 0.677 nan 8.290 nan 0.000 0.528 192 L N 2.231 123.401 121.223 -0.089 0.000 2.453 192 L HA 0.409 4.101 4.340 -1.081 0.000 0.261 192 L C -1.327 175.531 176.870 -0.020 0.000 1.179 192 L CA -1.654 53.135 54.840 -0.085 0.000 0.813 192 L CB 0.739 42.697 42.059 -0.170 0.000 1.110 192 L HN 0.471 nan 8.230 nan 0.000 0.466 193 P HA -0.051 nan 4.420 nan 0.000 0.269 193 P C 0.565 177.867 177.300 0.003 0.000 1.215 193 P CA -0.293 62.809 63.100 0.004 0.000 0.780 193 P CB 0.787 32.488 31.700 0.002 0.000 0.898 194 L N 3.345 124.578 121.223 0.017 0.000 1.997 194 L HA -0.217 3.475 4.340 -1.081 0.000 0.216 194 L C 2.108 178.986 176.870 0.013 0.000 1.074 194 L CA 2.068 56.920 54.840 0.020 0.000 0.763 194 L CB -1.112 40.961 42.059 0.023 0.000 0.890 194 L HN 0.263 nan 8.230 nan 0.000 0.434 195 L N -1.082 120.149 121.223 0.013 0.000 2.131 195 L HA -0.162 3.530 4.340 -1.081 0.000 0.210 195 L C 2.536 179.411 176.870 0.009 0.000 1.092 195 L CA 1.314 56.162 54.840 0.014 0.000 0.759 195 L CB -1.074 40.994 42.059 0.016 0.000 0.903 195 L HN 0.242 nan 8.230 nan 0.000 0.435 196 V N -0.722 119.190 119.914 -0.004 0.000 2.379 196 V HA -0.245 3.226 4.120 -1.081 0.000 0.245 196 V C 2.515 178.579 176.094 -0.050 0.000 1.044 196 V CA 1.105 63.393 62.300 -0.021 0.000 1.036 196 V CB -0.455 31.342 31.823 -0.044 0.000 0.664 196 V HN 0.469 nan 8.190 nan 0.000 0.453 197 Q N -0.006 119.763 119.800 -0.053 0.000 2.096 197 Q HA -0.172 3.520 4.340 -1.081 0.000 0.204 197 Q C 1.956 177.941 176.000 -0.025 0.000 0.982 197 Q CA 1.141 56.903 55.803 -0.067 0.000 0.850 197 Q CB -0.170 28.552 28.738 -0.027 0.000 0.901 197 Q HN 0.453 nan 8.270 nan 0.000 0.422 198 R N 0.509 121.011 120.500 0.004 0.000 2.346 198 R HA 0.010 3.701 4.340 -1.081 0.000 0.225 198 R C 1.490 177.801 176.300 0.019 0.000 0.987 198 R CA 0.715 56.826 56.100 0.017 0.000 1.106 198 R CB -0.490 29.825 30.300 0.026 0.000 1.090 198 R HN 0.379 nan 8.270 nan 0.000 0.502 199 T N -3.887 110.683 114.554 0.027 0.000 3.040 199 T HA 0.248 3.950 4.350 -1.081 0.000 0.250 199 T C 1.790 176.553 174.700 0.105 0.000 1.058 199 T CA -0.092 62.048 62.100 0.066 0.000 0.988 199 T CB 0.045 68.972 68.868 0.099 0.000 0.993 199 T HN 0.054 nan 8.240 nan 0.000 0.519 200 I N 1.404 122.010 120.570 0.060 0.000 2.494 200 I HA 0.158 3.679 4.170 -1.081 0.000 0.250 200 I C 3.101 179.303 176.117 0.141 0.000 1.112 200 I CA 0.754 62.110 61.300 0.092 0.000 1.438 200 I CB -0.474 37.479 38.000 -0.079 0.000 1.111 200 I HN 0.284 nan 8.210 nan 0.000 0.431 201 A N 1.332 124.184 122.820 0.053 0.000 1.917 201 A HA -0.299 3.373 4.320 -1.081 0.000 0.219 201 A C 2.381 179.969 177.584 0.006 0.000 1.182 201 A CA 2.246 54.263 52.037 -0.034 0.000 0.633 201 A CB -0.625 18.163 19.000 -0.353 0.000 0.819 201 A HN 0.405 nan 8.150 nan 0.000 0.448 202 K N -0.611 119.792 120.400 0.005 0.000 2.211 202 K HA -0.124 3.547 4.320 -1.081 0.000 0.203 202 K C 1.806 178.440 176.600 0.056 0.000 1.050 202 K CA 1.515 57.808 56.287 0.011 0.000 0.945 202 K CB -0.135 32.365 32.500 0.001 0.000 0.732 202 K HN 0.662 nan 8.250 nan 0.000 0.451 203 Q N 0.115 119.989 119.800 0.124 0.000 2.396 203 Q HA 0.202 3.894 4.340 -1.081 0.000 0.209 203 Q C 0.268 176.357 176.000 0.149 0.000 0.906 203 Q CA -0.144 55.730 55.803 0.119 0.000 0.927 203 Q CB 0.633 29.475 28.738 0.173 0.000 1.069 203 Q HN 0.270 nan 8.270 nan 0.000 0.523 204 I N 3.290 124.004 120.570 0.239 0.000 2.648 204 I HA -0.073 3.449 4.170 -1.081 0.000 0.284 204 I C 0.454 176.638 176.117 0.112 0.000 1.153 204 I CA 0.189 61.623 61.300 0.222 0.000 1.426 204 I CB 0.659 38.806 38.000 0.244 0.000 1.381 204 I HN 0.221 nan 8.210 nan 0.000 0.571 205 Q N 7.104 126.945 119.800 0.068 0.000 2.296 205 Q HA 0.404 4.095 4.340 -1.081 0.000 0.257 205 Q C -1.116 174.909 176.000 0.042 0.000 0.942 205 Q CA -0.847 54.978 55.803 0.037 0.000 0.939 205 Q CB 1.624 30.369 28.738 0.012 0.000 1.198 205 Q HN 0.455 nan 8.270 nan 0.000 0.429 206 M N 3.702 123.320 119.600 0.030 0.000 2.146 206 M HA 0.094 3.926 4.480 -1.081 0.000 0.352 206 M C 0.422 176.825 176.300 0.172 0.000 1.343 206 M CA -0.153 55.178 55.300 0.052 0.000 1.115 206 M CB 1.249 33.759 32.600 -0.150 0.000 1.657 206 M HN 0.692 nan 8.290 nan 0.000 0.471 207 V N 3.283 123.336 119.914 0.231 0.000 2.490 207 V HA 0.094 3.565 4.120 -1.081 0.000 0.238 207 V C 0.577 176.790 176.094 0.199 0.000 1.056 207 V CA 1.164 63.559 62.300 0.158 0.000 1.075 207 V CB 0.049 31.890 31.823 0.029 0.000 0.746 207 V HN 0.925 nan 8.190 nan 0.000 0.479 208 K N 0.004 120.472 120.400 0.114 0.000 2.597 208 K HA 0.412 4.084 4.320 -1.081 0.000 0.282 208 K C -1.063 174.968 176.600 -0.948 0.000 0.975 208 K CA -0.715 55.358 56.287 -0.357 0.000 0.867 208 K CB 1.836 34.194 32.500 -0.236 0.000 1.465 208 K HN 0.052 nan 8.250 nan 0.000 0.417 209 Q N 2.149 120.971 119.800 -1.629 0.000 2.332 209 Q HA 0.218 3.910 4.340 -1.081 0.000 0.263 209 Q C 0.296 175.931 176.000 -0.608 0.000 0.979 209 Q CA -0.224 54.676 55.803 -1.504 0.000 0.885 209 Q CB 0.614 28.645 28.738 -1.178 0.000 1.218 209 Q HN 0.771 nan 8.270 nan 0.000 0.405 210 I N 0.157 120.505 120.570 -0.369 0.000 4.288 210 I HA 0.586 4.107 4.170 -1.081 0.000 0.331 210 I C 0.539 176.616 176.117 -0.067 0.000 1.322 210 I CA -0.053 61.166 61.300 -0.134 0.000 1.149 210 I CB 0.947 38.953 38.000 0.010 0.000 1.112 210 I HN 0.617 nan 8.210 nan 0.000 0.403 211 G N 1.018 109.763 108.800 -0.091 0.000 2.335 211 G HA2 0.388 3.700 3.960 -1.081 0.000 0.291 211 G HA3 0.388 3.700 3.960 -1.081 0.000 0.291 211 G C -2.003 172.880 174.900 -0.029 0.000 1.261 211 G CA -0.821 44.258 45.100 -0.037 0.000 0.871 211 G HN 0.039 nan 8.290 nan 0.000 0.491 212 K N -1.087 119.307 120.400 -0.011 0.000 2.385 212 K HA 0.715 4.387 4.320 -1.081 0.000 0.248 212 K C -0.120 176.480 176.600 0.000 0.000 0.955 212 K CA -0.146 56.138 56.287 -0.004 0.000 0.816 212 K CB 2.404 34.898 32.500 -0.010 0.000 1.250 212 K HN 0.936 nan 8.250 nan 0.000 0.434 213 G N 0.686 109.481 108.800 -0.009 0.000 2.642 213 G HA2 0.428 3.739 3.960 -1.081 0.000 0.293 213 G HA3 0.428 3.739 3.960 -1.081 0.000 0.293 213 G C -1.533 173.350 174.900 -0.029 0.000 1.341 213 G CA -0.791 44.309 45.100 -0.000 0.000 0.916 213 G HN 0.411 nan 8.290 nan 0.000 0.474 214 R N 0.021 120.496 120.500 -0.041 0.000 2.458 214 R HA 0.253 3.945 4.340 -1.081 0.000 0.303 214 R C -0.279 175.964 176.300 -0.095 0.000 1.013 214 R CA 0.254 56.229 56.100 -0.208 0.000 1.026 214 R CB -0.882 29.263 30.300 -0.259 0.000 0.948 214 R HN 0.698 nan 8.270 nan 0.000 0.417 215 Y N 0.016 120.400 120.300 0.139 0.000 4.841 215 Y HA -0.217 3.686 4.550 -1.078 0.000 0.242 215 Y C 0.480 176.431 175.900 0.086 0.000 1.002 215 Y CA 1.159 59.377 58.100 0.197 0.000 2.011 215 Y CB -1.840 36.832 38.460 0.353 0.000 1.554 215 Y HN 0.822 nan 8.280 nan 0.000 0.618 216 G N -0.494 108.303 108.800 -0.005 0.000 2.655 216 G HA2 0.518 3.830 3.960 -1.081 0.000 0.296 216 G HA3 0.518 3.830 3.960 -1.081 0.000 0.296 216 G C -1.038 173.783 174.900 -0.132 0.000 1.485 216 G CA -1.028 43.941 45.100 -0.220 0.000 0.869 216 G HN 0.053 nan 8.290 nan 0.000 0.540 217 E N -0.588 119.592 120.200 -0.034 0.000 2.392 217 E HA 0.422 4.123 4.350 -1.081 0.000 0.259 217 E C -0.310 176.341 176.600 0.085 0.000 1.108 217 E CA -0.358 56.088 56.400 0.076 0.000 0.916 217 E CB 1.943 31.797 29.700 0.257 0.000 0.989 217 E HN 0.204 nan 8.360 nan 0.000 0.432 218 V N 2.324 122.297 119.914 0.097 0.000 2.448 218 V HA 0.297 3.768 4.120 -1.081 0.000 0.295 218 V C -0.972 175.182 176.094 0.100 0.000 1.025 218 V CA -0.753 61.609 62.300 0.103 0.000 0.859 218 V CB 0.634 32.488 31.823 0.052 0.000 0.988 218 V HN 0.591 nan 8.190 nan 0.000 0.431 219 W N 3.586 124.829 121.300 -0.095 0.000 2.706 219 W HA 0.668 4.680 4.660 -1.080 0.000 0.346 219 W C 0.113 176.569 176.519 -0.105 0.000 1.071 219 W CA -0.877 56.408 57.345 -0.100 0.000 1.206 219 W CB 1.799 31.170 29.460 -0.149 0.000 1.413 219 W HN 0.388 nan 8.180 nan 0.000 0.542 220 M N 2.792 122.414 119.600 0.037 0.000 2.188 220 M HA 0.617 4.449 4.480 -1.081 0.000 0.357 220 M C -0.028 176.259 176.300 -0.023 0.000 1.204 220 M CA 0.256 55.475 55.300 -0.134 0.000 1.095 220 M CB 0.335 32.698 32.600 -0.394 0.000 1.604 220 M HN 0.592 nan 8.290 nan 0.000 0.464 221 G N 4.062 112.824 108.800 -0.063 0.000 2.685 221 G HA2 0.601 3.912 3.960 -1.081 0.000 0.298 221 G HA3 0.601 3.912 3.960 -1.081 0.000 0.298 221 G C -1.684 173.202 174.900 -0.023 0.000 1.277 221 G CA -0.740 44.353 45.100 -0.012 0.000 0.986 221 G HN 0.710 nan 8.290 nan 0.000 0.487 222 K N -0.282 120.136 120.400 0.029 0.000 2.426 222 K HA 0.277 3.949 4.320 -1.081 0.000 0.254 222 K C -2.014 174.666 176.600 0.133 0.000 0.936 222 K CA -0.553 55.764 56.287 0.050 0.000 0.801 222 K CB 2.926 35.428 32.500 0.003 0.000 1.139 222 K HN 0.530 nan 8.250 nan 0.000 0.424 223 W N 4.280 125.561 121.300 -0.032 0.000 2.411 223 W HA 0.262 4.273 4.660 -1.080 0.000 0.317 223 W C -0.132 176.375 176.519 -0.020 0.000 1.030 223 W CA -0.417 56.916 57.345 -0.021 0.000 1.239 223 W CB 0.815 30.262 29.460 -0.021 0.000 1.304 223 W HN 0.657 nan 8.180 nan 0.000 0.437 224 R N 4.899 125.054 120.500 -0.575 0.000 3.322 224 R HA -0.232 3.460 4.340 -1.081 0.000 0.253 224 R C 1.093 177.278 176.300 -0.191 0.000 0.987 224 R CA 1.248 57.035 56.100 -0.522 0.000 0.666 224 R CB -1.842 27.906 30.300 -0.920 0.000 1.072 224 R HN 1.377 nan 8.270 nan 0.000 0.447 225 G N -0.429 108.311 108.800 -0.101 0.000 2.212 225 G HA2 -0.384 2.927 3.960 -1.081 0.000 0.266 225 G HA3 -0.384 2.927 3.960 -1.081 0.000 0.266 225 G C 0.036 174.946 174.900 0.017 0.000 0.978 225 G CA 0.674 45.752 45.100 -0.037 0.000 0.632 225 G HN 0.530 nan 8.290 nan 0.000 0.537 226 E N 0.931 121.177 120.200 0.076 0.000 2.227 226 E HA 0.421 4.122 4.350 -1.081 0.000 0.282 226 E C 0.256 176.909 176.600 0.089 0.000 1.015 226 E CA -0.600 55.866 56.400 0.109 0.000 0.823 226 E CB 0.459 30.271 29.700 0.187 0.000 1.081 226 E HN 0.314 nan 8.360 nan 0.000 0.396 227 K N 2.245 122.669 120.400 0.041 0.000 2.368 227 K HA 0.167 3.838 4.320 -1.081 0.000 0.282 227 K C -0.205 176.401 176.600 0.010 0.000 1.035 227 K CA -0.251 56.015 56.287 -0.034 0.000 0.973 227 K CB 0.740 33.181 32.500 -0.099 0.000 0.957 227 K HN 0.279 nan 8.250 nan 0.000 0.474 228 V N -1.236 118.658 119.914 -0.035 0.000 3.130 228 V HA 0.853 4.325 4.120 -1.081 0.000 0.310 228 V C -0.875 175.209 176.094 -0.016 0.000 1.158 228 V CA -1.254 61.046 62.300 -0.000 0.000 1.029 228 V CB 1.837 33.645 31.823 -0.026 0.000 1.057 228 V HN 0.755 nan 8.190 nan 0.000 0.436 229 A N 1.307 124.151 122.820 0.040 0.000 2.324 229 A HA 0.897 4.569 4.320 -1.081 0.000 0.330 229 A C -0.660 176.923 177.584 -0.001 0.000 1.165 229 A CA -0.689 51.386 52.037 0.063 0.000 0.813 229 A CB 1.531 20.618 19.000 0.145 0.000 1.197 229 A HN 1.539 nan 8.150 nan 0.000 0.484 230 V N 2.462 122.370 119.914 -0.009 0.000 2.482 230 V HA 0.341 3.813 4.120 -1.081 0.000 0.295 230 V C -0.049 176.007 176.094 -0.063 0.000 1.026 230 V CA -0.711 61.527 62.300 -0.104 0.000 0.856 230 V CB 1.454 33.083 31.823 -0.324 0.000 1.001 230 V HN 0.931 nan 8.190 nan 0.000 0.424 231 K N 3.770 124.157 120.400 -0.021 0.000 2.276 231 K HA 0.620 4.291 4.320 -1.081 0.000 0.285 231 K C -1.010 175.504 176.600 -0.142 0.000 1.062 231 K CA -0.353 55.895 56.287 -0.066 0.000 0.918 231 K CB 1.346 33.845 32.500 -0.002 0.000 1.055 231 K HN 0.525 nan 8.250 nan 0.000 0.477 232 V N 6.260 126.010 119.914 -0.273 0.000 2.370 232 V HA 0.398 3.869 4.120 -1.081 0.000 0.283 232 V C -0.688 175.190 176.094 -0.361 0.000 1.023 232 V CA -0.664 61.484 62.300 -0.253 0.000 0.857 232 V CB 0.439 32.055 31.823 -0.346 0.000 0.985 232 V HN 0.591 nan 8.190 nan 0.000 0.443 233 F N 3.669 123.549 119.950 -0.117 0.000 2.492 233 F HA 0.678 4.557 4.527 -1.081 0.000 0.327 233 F C 0.017 175.654 175.800 -0.272 0.000 1.079 233 F CA -0.689 57.256 58.000 -0.091 0.000 0.967 233 F CB 1.487 40.509 39.000 0.037 0.000 1.169 233 F HN 0.281 nan 8.300 nan 0.000 0.472 234 F N 0.158 120.232 119.950 0.206 0.000 2.370 234 F HA 0.206 4.084 4.527 -1.081 0.000 0.319 234 F C 1.773 177.612 175.800 0.065 0.000 1.129 234 F CA -0.292 57.760 58.000 0.088 0.000 1.109 234 F CB 0.735 39.757 39.000 0.036 0.000 1.262 234 F HN 0.481 nan 8.300 nan 0.000 0.534 235 T N -0.528 114.155 114.554 0.214 0.000 2.962 235 T HA -0.134 3.568 4.350 -1.081 0.000 0.270 235 T C 1.933 176.687 174.700 0.090 0.000 1.088 235 T CA 1.875 64.030 62.100 0.092 0.000 1.127 235 T CB -0.439 68.457 68.868 0.046 0.000 0.883 235 T HN 0.791 nan 8.240 nan 0.000 0.493 236 T N -0.478 114.138 114.554 0.103 0.000 2.881 236 T HA -0.061 3.641 4.350 -1.081 0.000 0.270 236 T C 1.186 175.933 174.700 0.079 0.000 1.068 236 T CA 1.085 63.224 62.100 0.067 0.000 1.131 236 T CB -0.269 68.624 68.868 0.042 0.000 0.871 236 T HN 0.336 nan 8.240 nan 0.000 0.479 237 E N 0.591 120.882 120.200 0.152 0.000 2.411 237 E HA 0.260 3.962 4.350 -1.081 0.000 0.204 237 E C 1.406 178.078 176.600 0.120 0.000 1.059 237 E CA -0.155 56.328 56.400 0.139 0.000 1.112 237 E CB 0.184 30.082 29.700 0.329 0.000 1.168 237 E HN 0.688 nan 8.360 nan 0.000 0.445 238 E N 0.957 121.222 120.200 0.108 0.000 2.110 238 E HA -0.241 3.461 4.350 -1.081 0.000 0.193 238 E C 1.806 178.576 176.600 0.282 0.000 0.988 238 E CA 1.251 57.762 56.400 0.185 0.000 0.804 238 E CB 0.065 29.884 29.700 0.199 0.000 0.745 238 E HN 0.340 nan 8.360 nan 0.000 0.458 239 A N 0.327 123.223 122.820 0.126 0.000 1.933 239 A HA -0.163 3.508 4.320 -1.081 0.000 0.218 239 A C 2.339 179.970 177.584 0.078 0.000 1.175 239 A CA 1.798 53.883 52.037 0.080 0.000 0.628 239 A CB -0.465 18.515 19.000 -0.034 0.000 0.814 239 A HN 0.292 nan 8.150 nan 0.000 0.444 240 S N -1.721 113.980 115.700 0.002 0.000 2.368 240 S HA -0.166 3.655 4.470 -1.081 0.000 0.224 240 S C 1.510 176.037 174.600 -0.122 0.000 1.029 240 S CA 1.195 59.406 58.200 0.019 0.000 0.988 240 S CB -0.508 62.768 63.200 0.128 0.000 0.838 240 S HN 0.843 nan 8.310 nan 0.000 0.462 241 W N 1.753 122.616 121.300 -0.729 0.000 2.338 241 W HA -0.137 3.874 4.660 -1.081 0.000 0.304 241 W C 1.551 177.842 176.519 -0.379 0.000 1.212 241 W CA 1.055 57.787 57.345 -1.022 0.000 1.264 241 W CB -0.697 28.163 29.460 -1.000 0.000 1.142 241 W HN 0.206 nan 8.180 nan 0.000 0.512 242 F N 0.704 120.556 119.950 -0.164 0.000 2.046 242 F HA -0.230 3.649 4.527 -1.081 0.000 0.297 242 F C 2.830 178.464 175.800 -0.276 0.000 1.123 242 F CA 2.714 60.538 58.000 -0.293 0.000 1.199 242 F CB -0.963 37.976 39.000 -0.102 0.000 0.972 242 F HN -0.261 nan 8.300 nan 0.000 0.474 243 R N -0.140 120.391 120.500 0.052 0.000 2.083 243 R HA -0.226 3.466 4.340 -1.081 0.000 0.237 243 R C 2.237 178.498 176.300 -0.064 0.000 1.137 243 R CA 1.947 58.042 56.100 -0.008 0.000 0.951 243 R CB -0.504 29.804 30.300 0.014 0.000 0.851 243 R HN 0.382 nan 8.270 nan 0.000 0.434 244 E N -0.601 119.570 120.200 -0.048 0.000 2.072 244 E HA -0.127 3.574 4.350 -1.081 0.000 0.191 244 E C 1.526 178.107 176.600 -0.031 0.000 0.985 244 E CA 1.508 57.913 56.400 0.009 0.000 0.801 244 E CB 0.166 29.984 29.700 0.197 0.000 0.750 244 E HN 0.214 nan 8.360 nan 0.000 0.452 245 T N 0.831 115.258 114.554 -0.211 0.000 2.788 245 T HA -0.147 3.555 4.350 -1.081 0.000 0.268 245 T C 1.488 175.962 174.700 -0.377 0.000 1.044 245 T CA 1.435 63.320 62.100 -0.358 0.000 1.139 245 T CB -0.189 68.252 68.868 -0.711 0.000 0.867 245 T HN 0.273 nan 8.240 nan 0.000 0.454 246 E N 0.465 120.493 120.200 -0.288 0.000 2.077 246 E HA -0.085 3.617 4.350 -1.081 0.000 0.193 246 E C 2.234 178.716 176.600 -0.195 0.000 0.989 246 E CA 0.824 57.096 56.400 -0.213 0.000 0.800 246 E CB -0.139 29.487 29.700 -0.123 0.000 0.746 246 E HN 0.347 nan 8.360 nan 0.000 0.452 247 I N 0.417 120.876 120.570 -0.184 0.000 2.127 247 I HA -0.286 3.236 4.170 -1.081 0.000 0.241 247 I C 2.226 178.207 176.117 -0.226 0.000 1.075 247 I CA 1.630 62.810 61.300 -0.200 0.000 1.334 247 I CB -1.068 36.789 38.000 -0.238 0.000 1.040 247 I HN 0.172 nan 8.210 nan 0.000 0.405 248 Y N 1.281 121.416 120.300 -0.275 0.000 2.256 248 Y HA -0.210 3.692 4.550 -1.081 0.000 0.288 248 Y C 2.683 178.306 175.900 -0.461 0.000 1.155 248 Y CA 1.331 59.222 58.100 -0.349 0.000 1.203 248 Y CB -0.485 37.673 38.460 -0.503 0.000 0.980 248 Y HN 0.328 nan 8.280 nan 0.000 0.530 249 Q N -0.719 118.836 119.800 -0.408 0.000 2.444 249 Q HA 0.007 3.699 4.340 -1.081 0.000 0.206 249 Q C 0.462 176.381 176.000 -0.135 0.000 0.948 249 Q CA 0.181 55.800 55.803 -0.307 0.000 0.946 249 Q CB -0.026 28.517 28.738 -0.327 0.000 1.027 249 Q HN 0.223 nan 8.270 nan 0.000 0.513 250 T N 1.462 115.945 114.554 -0.118 0.000 2.939 250 T HA 0.034 3.736 4.350 -1.081 0.000 0.319 250 T C 0.270 174.952 174.700 -0.031 0.000 1.082 250 T CA -0.160 61.895 62.100 -0.075 0.000 1.133 250 T CB 0.601 69.421 68.868 -0.081 0.000 1.019 250 T HN 0.164 nan 8.240 nan 0.000 0.548 251 V N 3.729 123.628 119.914 -0.024 0.000 2.637 251 V HA 0.361 3.833 4.120 -1.081 0.000 0.296 251 V C 0.924 177.029 176.094 0.019 0.000 1.046 251 V CA -0.597 61.704 62.300 0.002 0.000 1.066 251 V CB -0.321 31.500 31.823 -0.003 0.000 0.968 251 V HN 0.977 nan 8.190 nan 0.000 0.483 252 L N 1.383 122.639 121.223 0.054 0.000 4.291 252 L HA -0.196 3.496 4.340 -1.081 0.000 0.413 252 L C 1.381 178.355 176.870 0.175 0.000 1.162 252 L CA 0.952 55.851 54.840 0.098 0.000 0.961 252 L CB -1.293 40.806 42.059 0.068 0.000 2.095 252 L HN 0.890 nan 8.230 nan 0.000 0.838 253 M N 0.013 119.702 119.600 0.148 0.000 2.334 253 M HA 0.075 3.907 4.480 -1.081 0.000 0.266 253 M C 1.240 177.716 176.300 0.293 0.000 1.082 253 M CA 1.291 56.715 55.300 0.208 0.000 1.141 253 M CB -0.012 32.635 32.600 0.078 0.000 1.380 253 M HN 0.209 nan 8.290 nan 0.000 0.440 254 R N 1.126 121.738 120.500 0.187 0.000 2.570 254 R HA 0.042 3.734 4.340 -1.081 0.000 0.277 254 R C -0.985 175.369 176.300 0.089 0.000 1.039 254 R CA 0.554 56.741 56.100 0.146 0.000 1.065 254 R CB 0.052 30.419 30.300 0.111 0.000 0.964 254 R HN 0.422 nan 8.270 nan 0.000 0.428 255 H N 2.159 121.177 119.070 -0.088 0.000 3.114 255 H HA -0.026 3.881 4.556 -1.080 0.000 0.325 255 H C -0.153 175.106 175.328 -0.116 0.000 1.206 255 H CA -0.134 55.778 56.048 -0.226 0.000 1.316 255 H CB 1.195 30.594 29.762 -0.605 0.000 1.981 255 H HN 0.883 nan 8.280 nan 0.000 0.527 256 E N 1.995 122.017 120.200 -0.297 0.000 2.333 256 E HA -0.134 3.568 4.350 -1.081 0.000 0.198 256 E C -0.227 176.394 176.600 0.036 0.000 1.007 256 E CA 1.442 57.778 56.400 -0.108 0.000 0.845 256 E CB -0.036 29.557 29.700 -0.179 0.000 0.766 256 E HN 0.482 nan 8.360 nan 0.000 0.507 257 N N 0.378 119.229 118.700 0.252 0.000 2.273 257 N HA 0.185 4.277 4.740 -1.081 0.000 0.231 257 N C -0.966 174.607 175.510 0.104 0.000 1.134 257 N CA -0.235 52.906 53.050 0.152 0.000 0.856 257 N CB 0.690 39.244 38.487 0.113 0.000 1.068 257 N HN 0.058 nan 8.380 nan 0.000 0.510 258 I N 1.373 122.033 120.570 0.150 0.000 2.465 258 I HA 0.237 3.759 4.170 -1.081 0.000 0.291 258 I C -0.148 176.097 176.117 0.214 0.000 1.014 258 I CA -1.169 60.223 61.300 0.153 0.000 1.093 258 I CB 1.591 39.686 38.000 0.159 0.000 1.267 258 I HN 0.000 nan 8.210 nan 0.000 0.431 259 L N 5.402 126.789 121.223 0.274 0.000 2.578 259 L HA 0.238 3.930 4.340 -1.081 0.000 0.279 259 L C 0.854 177.905 176.870 0.302 0.000 1.227 259 L CA 0.481 55.504 54.840 0.304 0.000 0.900 259 L CB 0.293 42.554 42.059 0.336 0.000 1.144 259 L HN 0.757 nan 8.230 nan 0.000 0.496 260 G N 4.984 113.906 108.800 0.203 0.000 2.354 260 G HA2 0.205 3.517 3.960 -1.081 0.000 0.266 260 G HA3 0.205 3.517 3.960 -1.081 0.000 0.266 260 G C -0.677 174.264 174.900 0.067 0.000 1.242 260 G CA -0.461 44.726 45.100 0.144 0.000 0.923 260 G HN 0.622 nan 8.290 nan 0.000 0.476 261 F N 3.042 122.950 119.950 -0.071 0.000 2.399 261 F HA 0.536 4.415 4.527 -1.081 0.000 0.342 261 F C 0.812 176.542 175.800 -0.117 0.000 1.106 261 F CA -0.903 56.982 58.000 -0.192 0.000 1.196 261 F CB 0.963 39.888 39.000 -0.126 0.000 1.163 261 F HN 0.314 nan 8.300 nan 0.000 0.547 262 I N 2.951 122.943 120.570 -0.963 0.000 3.570 262 I HA 0.452 3.973 4.170 -1.081 0.000 0.270 262 I C 0.218 175.666 176.117 -1.116 0.000 1.162 262 I CA 0.174 61.000 61.300 -0.790 0.000 1.413 262 I CB 0.261 37.971 38.000 -0.483 0.000 1.437 262 I HN 0.653 nan 8.210 nan 0.000 0.457 263 A N 0.610 122.653 122.820 -1.295 0.000 2.597 263 A HA 0.830 4.502 4.320 -1.081 0.000 0.292 263 A C -1.763 175.671 177.584 -0.250 0.000 1.057 263 A CA -0.201 51.431 52.037 -0.675 0.000 0.674 263 A CB 0.982 19.783 19.000 -0.332 0.000 1.278 263 A HN 0.133 nan 8.150 nan 0.000 0.416 264 A N 0.788 123.669 122.820 0.101 0.000 2.371 264 A HA 0.854 4.526 4.320 -1.081 0.000 0.311 264 A C -0.997 176.766 177.584 0.298 0.000 1.068 264 A CA -0.256 51.967 52.037 0.310 0.000 0.744 264 A CB 1.444 20.563 19.000 0.199 0.000 1.239 264 A HN 0.961 nan 8.150 nan 0.000 0.435 265 D N 0.340 120.951 120.400 0.352 0.000 2.643 265 D HA 0.659 4.651 4.640 -1.081 0.000 0.283 265 D C -1.357 174.923 176.300 -0.033 0.000 1.242 265 D CA -0.164 53.922 54.000 0.144 0.000 0.863 265 D CB 1.491 42.311 40.800 0.034 0.000 1.382 265 D HN 0.422 nan 8.370 nan 0.000 0.444 266 I N 0.800 121.265 120.570 -0.175 0.000 2.647 266 I HA 0.428 3.950 4.170 -1.081 0.000 0.295 266 I C -0.413 175.510 176.117 -0.323 0.000 1.078 266 I CA -0.761 60.350 61.300 -0.315 0.000 1.048 266 I CB 2.352 40.204 38.000 -0.245 0.000 1.239 266 I HN 0.157 nan 8.210 nan 0.000 0.421 267 K N 3.661 123.832 120.400 -0.382 0.000 2.512 267 K HA 0.788 4.460 4.320 -1.081 0.000 0.263 267 K C -0.437 176.061 176.600 -0.170 0.000 0.966 267 K CA -0.025 56.092 56.287 -0.282 0.000 0.851 267 K CB 2.538 34.803 32.500 -0.391 0.000 1.395 267 K HN 0.902 nan 8.250 nan 0.000 0.440 268 G N 0.421 109.166 108.800 -0.092 0.000 2.610 268 G HA2 -0.108 3.204 3.960 -1.081 0.000 0.304 268 G HA3 -0.108 3.204 3.960 -1.081 0.000 0.304 268 G C -1.204 173.705 174.900 0.015 0.000 1.309 268 G CA -0.277 44.813 45.100 -0.017 0.000 0.906 268 G HN 0.648 nan 8.290 nan 0.000 0.521 269 T N -0.088 114.513 114.554 0.079 0.000 2.881 269 T HA 0.721 4.423 4.350 -1.081 0.000 0.290 269 T C 1.307 176.085 174.700 0.130 0.000 1.000 269 T CA 1.734 63.883 62.100 0.082 0.000 0.978 269 T CB 0.702 69.609 68.868 0.066 0.000 0.997 269 T HN 2.686 nan 8.240 nan 0.000 0.443 270 G N 3.682 112.529 108.800 0.078 0.000 2.651 270 G HA2 -0.372 2.939 3.960 -1.081 0.000 0.315 270 G HA3 -0.372 2.939 3.960 -1.081 0.000 0.315 270 G C 1.514 176.441 174.900 0.044 0.000 1.258 270 G CA 1.604 46.739 45.100 0.058 0.000 1.002 270 G HN 1.754 nan 8.290 nan 0.000 0.551 271 S N -0.888 114.806 115.700 -0.009 0.000 2.447 271 S HA -0.047 3.775 4.470 -1.081 0.000 0.233 271 S C 1.658 176.115 174.600 -0.237 0.000 1.006 271 S CA 1.845 59.938 58.200 -0.178 0.000 0.957 271 S CB -0.300 62.706 63.200 -0.324 0.000 0.773 271 S HN 0.660 nan 8.310 nan 0.000 0.507 272 W N 2.446 123.784 121.300 0.063 0.000 3.325 272 W HA 0.381 4.392 4.660 -1.081 0.000 0.370 272 W C 0.259 176.864 176.519 0.143 0.000 1.169 272 W CA -0.689 56.736 57.345 0.133 0.000 1.874 272 W CB -0.430 29.081 29.460 0.085 0.000 1.076 272 W HN 0.033 nan 8.180 nan 0.000 0.684 273 T N 2.148 116.844 114.554 0.236 0.000 2.928 273 T HA 0.062 3.763 4.350 -1.081 0.000 0.305 273 T C 0.111 174.857 174.700 0.078 0.000 1.035 273 T CA 0.299 62.462 62.100 0.105 0.000 1.145 273 T CB 0.583 69.466 68.868 0.025 0.000 0.963 273 T HN 0.020 nan 8.240 nan 0.000 0.545 274 Q N 2.211 121.975 119.800 -0.060 0.000 2.333 274 Q HA 0.499 4.191 4.340 -1.081 0.000 0.267 274 Q C -0.951 174.891 176.000 -0.263 0.000 1.012 274 Q CA -0.685 55.027 55.803 -0.151 0.000 0.824 274 Q CB 2.044 30.727 28.738 -0.091 0.000 1.290 274 Q HN 0.539 nan 8.270 nan 0.000 0.449 275 L N 2.978 124.042 121.223 -0.265 0.000 2.287 275 L HA 0.462 4.154 4.340 -1.081 0.000 0.287 275 L C -1.100 175.768 176.870 -0.004 0.000 1.022 275 L CA -0.854 53.644 54.840 -0.570 0.000 0.814 275 L CB 0.397 41.691 42.059 -1.276 0.000 1.217 275 L HN 0.460 nan 8.230 nan 0.000 0.420 276 Y N 3.629 123.887 120.300 -0.071 0.000 2.360 276 Y HA 0.530 4.432 4.550 -1.080 0.000 0.337 276 Y C -0.248 175.959 175.900 0.510 0.000 1.039 276 Y CA -1.430 56.779 58.100 0.183 0.000 1.109 276 Y CB 2.016 40.519 38.460 0.070 0.000 1.201 276 Y HN 0.303 nan 8.280 nan 0.000 0.458 277 L N 5.661 127.241 121.223 0.593 0.000 2.342 277 L HA 0.615 4.306 4.340 -1.081 0.000 0.276 277 L C -1.327 175.660 176.870 0.196 0.000 0.997 277 L CA -0.630 54.496 54.840 0.477 0.000 0.838 277 L CB 0.500 42.924 42.059 0.608 0.000 1.224 277 L HN 0.462 nan 8.230 nan 0.000 0.416 278 I N 4.828 125.424 120.570 0.042 0.000 2.354 278 I HA 0.628 4.150 4.170 -1.081 0.000 0.292 278 I C 0.339 176.317 176.117 -0.232 0.000 0.989 278 I CA -0.160 61.081 61.300 -0.099 0.000 1.188 278 I CB 1.861 39.785 38.000 -0.127 0.000 1.342 278 I HN 0.770 nan 8.210 nan 0.000 0.457 279 T N 0.340 114.801 114.554 -0.156 0.000 2.838 279 T HA 0.410 4.112 4.350 -1.081 0.000 0.292 279 T C -0.613 174.021 174.700 -0.110 0.000 1.113 279 T CA -1.071 60.932 62.100 -0.162 0.000 1.008 279 T CB 1.474 70.271 68.868 -0.118 0.000 1.259 279 T HN 0.282 nan 8.240 nan 0.000 0.520 280 D N 0.729 121.064 120.400 -0.109 0.000 2.478 280 D HA 0.151 4.143 4.640 -1.081 0.000 0.234 280 D C -0.846 175.344 176.300 -0.183 0.000 1.154 280 D CA 0.534 54.434 54.000 -0.166 0.000 0.874 280 D CB 0.066 40.724 40.800 -0.235 0.000 1.198 280 D HN 0.591 nan 8.370 nan 0.000 0.455 281 Y N 1.775 121.871 120.300 -0.341 0.000 2.360 281 Y HA 0.260 4.162 4.550 -1.080 0.000 0.337 281 Y C -0.680 174.966 175.900 -0.423 0.000 1.039 281 Y CA -0.638 57.302 58.100 -0.267 0.000 1.109 281 Y CB 0.996 39.384 38.460 -0.119 0.000 1.201 281 Y HN 0.305 nan 8.280 nan 0.000 0.458 282 H N 6.274 124.911 119.070 -0.722 0.000 2.762 282 H HA 0.145 4.053 4.556 -1.080 0.000 0.310 282 H C 0.540 175.373 175.328 -0.824 0.000 1.004 282 H CA -0.116 55.580 56.048 -0.587 0.000 1.267 282 H CB 1.477 31.071 29.762 -0.280 0.000 1.437 282 H HN 0.942 nan 8.280 nan 0.000 0.498 283 E N 1.854 121.716 120.200 -0.563 0.000 2.268 283 E HA -0.158 3.543 4.350 -1.081 0.000 0.195 283 E C 0.215 176.750 176.600 -0.108 0.000 0.995 283 E CA 1.006 57.212 56.400 -0.323 0.000 0.836 283 E CB 0.026 29.717 29.700 -0.016 0.000 0.763 283 E HN 0.469 nan 8.360 nan 0.000 0.491 284 N N 0.809 119.458 118.700 -0.085 0.000 2.512 284 N HA 0.058 4.150 4.740 -1.081 0.000 0.183 284 N C 0.806 176.318 175.510 0.004 0.000 1.073 284 N CA 0.626 53.672 53.050 -0.007 0.000 0.911 284 N CB 0.272 38.729 38.487 -0.051 0.000 0.964 284 N HN 0.409 nan 8.380 nan 0.000 0.447 285 G N 0.219 108.988 108.800 -0.052 0.000 2.598 285 G HA2 -0.306 3.006 3.960 -1.081 0.000 0.244 285 G HA3 -0.306 3.006 3.960 -1.081 0.000 0.244 285 G C -0.045 174.860 174.900 0.009 0.000 1.302 285 G CA -0.131 44.967 45.100 -0.004 0.000 0.903 285 G HN 0.442 nan 8.290 nan 0.000 0.575 286 S N -1.050 114.684 115.700 0.057 0.000 2.655 286 S HA 0.547 4.369 4.470 -1.081 0.000 0.265 286 S C 1.539 176.186 174.600 0.077 0.000 1.240 286 S CA 0.324 58.563 58.200 0.065 0.000 0.986 286 S CB 1.497 64.760 63.200 0.105 0.000 0.985 286 S HN 1.674 nan 8.310 nan 0.000 0.562 287 L N 0.779 122.046 121.223 0.073 0.000 2.127 287 L HA -0.003 3.688 4.340 -1.081 0.000 0.211 287 L C 2.180 179.094 176.870 0.073 0.000 1.089 287 L CA 1.840 56.735 54.840 0.092 0.000 0.757 287 L CB -1.470 40.642 42.059 0.088 0.000 0.899 287 L HN 0.900 nan 8.230 nan 0.000 0.434 288 Y N 0.210 120.478 120.300 -0.053 0.000 2.145 288 Y HA -0.270 3.627 4.550 -1.088 0.000 0.286 288 Y C 2.222 177.937 175.900 -0.308 0.000 1.145 288 Y CA 2.151 60.122 58.100 -0.216 0.000 1.148 288 Y CB -0.286 38.136 38.460 -0.063 0.000 0.981 288 Y HN 0.321 nan 8.280 nan 0.000 0.507 289 D N -0.837 119.511 120.400 -0.087 0.000 2.117 289 D HA -0.229 3.763 4.640 -1.081 0.000 0.198 289 D C 1.891 178.095 176.300 -0.160 0.000 0.982 289 D CA 1.680 55.587 54.000 -0.155 0.000 0.828 289 D CB -0.787 40.034 40.800 0.034 0.000 0.967 289 D HN 0.457 nan 8.370 nan 0.000 0.464 290 Y N 1.744 121.936 120.300 -0.179 0.000 2.163 290 Y HA -0.116 3.784 4.550 -1.083 0.000 0.288 290 Y C 2.337 178.135 175.900 -0.171 0.000 1.136 290 Y CA 1.100 59.117 58.100 -0.139 0.000 1.147 290 Y CB -0.437 37.968 38.460 -0.092 0.000 0.987 290 Y HN -0.131 nan 8.280 nan 0.000 0.509 291 L N -0.129 120.975 121.223 -0.199 0.000 2.131 291 L HA -0.230 3.462 4.340 -1.081 0.000 0.210 291 L C 2.229 178.908 176.870 -0.318 0.000 1.092 291 L CA 1.571 56.264 54.840 -0.244 0.000 0.759 291 L CB -0.457 41.528 42.059 -0.123 0.000 0.903 291 L HN 0.132 nan 8.230 nan 0.000 0.435 292 K N -0.309 119.791 120.400 -0.500 0.000 2.217 292 K HA -0.089 3.582 4.320 -1.081 0.000 0.202 292 K C 2.305 178.754 176.600 -0.252 0.000 1.051 292 K CA 1.410 57.472 56.287 -0.374 0.000 0.952 292 K CB -0.044 32.154 32.500 -0.504 0.000 0.736 292 K HN 0.341 nan 8.250 nan 0.000 0.453 293 S N -0.708 114.821 115.700 -0.285 0.000 2.446 293 S HA -0.007 3.815 4.470 -1.081 0.000 0.225 293 S C 0.897 175.340 174.600 -0.262 0.000 1.016 293 S CA 0.394 58.450 58.200 -0.239 0.000 0.943 293 S CB 0.325 63.391 63.200 -0.222 0.000 0.786 293 S HN 0.107 nan 8.310 nan 0.000 0.508 294 T N 1.077 115.422 114.554 -0.349 0.000 2.853 294 T HA 0.541 4.243 4.350 -1.081 0.000 0.311 294 T C -0.804 173.749 174.700 -0.245 0.000 1.307 294 T CA -0.154 61.759 62.100 -0.311 0.000 1.019 294 T CB 1.672 70.289 68.868 -0.418 0.000 1.264 294 T HN 0.459 nan 8.240 nan 0.000 0.497 295 T N 1.245 115.703 114.554 -0.161 0.000 2.912 295 T HA 0.822 4.524 4.350 -1.081 0.000 0.280 295 T C -0.291 174.353 174.700 -0.094 0.000 0.989 295 T CA -0.773 61.263 62.100 -0.107 0.000 0.995 295 T CB 0.658 69.484 68.868 -0.071 0.000 1.077 295 T HN 0.497 nan 8.240 nan 0.000 0.531 296 L N 1.243 122.430 121.223 -0.060 0.000 2.323 296 L HA 0.612 4.304 4.340 -1.081 0.000 0.265 296 L C -0.376 176.473 176.870 -0.035 0.000 1.012 296 L CA -1.307 53.512 54.840 -0.036 0.000 0.820 296 L CB 1.904 43.951 42.059 -0.019 0.000 1.334 296 L HN 0.854 nan 8.230 nan 0.000 0.427 297 D N 0.311 120.695 120.400 -0.027 0.000 2.440 297 D HA 0.421 4.412 4.640 -1.081 0.000 0.258 297 D C 0.728 177.002 176.300 -0.043 0.000 1.092 297 D CA -0.394 53.585 54.000 -0.035 0.000 1.016 297 D CB 1.294 42.077 40.800 -0.028 0.000 1.141 297 D HN 0.505 nan 8.370 nan 0.000 0.552 298 A N 0.108 122.895 122.820 -0.056 0.000 1.917 298 A HA -0.259 3.413 4.320 -1.081 0.000 0.219 298 A C 1.963 179.514 177.584 -0.055 0.000 1.182 298 A CA 2.299 54.294 52.037 -0.071 0.000 0.633 298 A CB -0.881 18.073 19.000 -0.076 0.000 0.819 298 A HN 0.696 nan 8.150 nan 0.000 0.448 299 K N 0.244 120.619 120.400 -0.041 0.000 2.026 299 K HA -0.169 3.503 4.320 -1.081 0.000 0.208 299 K C 2.303 178.893 176.600 -0.017 0.000 1.048 299 K CA 2.011 58.278 56.287 -0.033 0.000 0.929 299 K CB -0.263 32.219 32.500 -0.029 0.000 0.713 299 K HN 0.601 nan 8.250 nan 0.000 0.439 300 S N 0.934 116.631 115.700 -0.004 0.000 2.383 300 S HA -0.221 3.601 4.470 -1.081 0.000 0.227 300 S C 2.158 176.773 174.600 0.025 0.000 1.026 300 S CA 1.234 59.448 58.200 0.023 0.000 0.981 300 S CB -0.472 62.759 63.200 0.051 0.000 0.818 300 S HN 0.468 nan 8.310 nan 0.000 0.472 301 M N 1.333 120.933 119.600 -0.001 0.000 2.073 301 M HA -0.080 3.751 4.480 -1.081 0.000 0.258 301 M C 2.074 178.371 176.300 -0.005 0.000 1.070 301 M CA 1.804 57.095 55.300 -0.015 0.000 1.103 301 M CB -0.414 32.147 32.600 -0.066 0.000 1.321 301 M HN 0.365 nan 8.290 nan 0.000 0.405 302 L N -0.083 121.131 121.223 -0.015 0.000 2.093 302 L HA -0.204 3.488 4.340 -1.081 0.000 0.208 302 L C 2.635 179.541 176.870 0.061 0.000 1.085 302 L CA 1.294 56.138 54.840 0.006 0.000 0.755 302 L CB -0.722 41.317 42.059 -0.033 0.000 0.904 302 L HN 0.399 nan 8.230 nan 0.000 0.435 303 K N 0.567 120.992 120.400 0.042 0.000 2.057 303 K HA -0.161 3.511 4.320 -1.081 0.000 0.207 303 K C 2.133 178.783 176.600 0.082 0.000 1.049 303 K CA 1.204 57.532 56.287 0.069 0.000 0.931 303 K CB -0.012 32.505 32.500 0.029 0.000 0.714 303 K HN 0.240 nan 8.250 nan 0.000 0.440 304 L N 0.210 121.465 121.223 0.053 0.000 2.027 304 L HA -0.149 3.543 4.340 -1.081 0.000 0.206 304 L C 2.636 179.555 176.870 0.082 0.000 1.074 304 L CA 1.274 56.139 54.840 0.041 0.000 0.745 304 L CB -0.563 41.520 42.059 0.040 0.000 0.898 304 L HN 0.233 nan 8.230 nan 0.000 0.433 305 A N -0.655 122.224 122.820 0.097 0.000 1.877 305 A HA -0.289 3.383 4.320 -1.081 0.000 0.216 305 A C 2.222 179.934 177.584 0.214 0.000 1.186 305 A CA 1.700 53.828 52.037 0.151 0.000 0.620 305 A CB -0.966 18.090 19.000 0.094 0.000 0.822 305 A HN 0.461 nan 8.150 nan 0.000 0.443 306 Y N 1.848 122.185 120.300 0.060 0.000 2.200 306 Y HA -0.216 3.684 4.550 -1.082 0.000 0.290 306 Y C 2.933 178.851 175.900 0.031 0.000 1.137 306 Y CA 1.936 60.059 58.100 0.039 0.000 1.163 306 Y CB -0.386 38.081 38.460 0.011 0.000 0.988 306 Y HN 0.440 nan 8.280 nan 0.000 0.518 307 S N -1.204 114.521 115.700 0.041 0.000 2.355 307 S HA -0.191 3.630 4.470 -1.081 0.000 0.222 307 S C 2.156 176.709 174.600 -0.078 0.000 1.031 307 S CA 1.412 59.581 58.200 -0.052 0.000 0.993 307 S CB -1.007 62.203 63.200 0.018 0.000 0.859 307 S HN 0.428 nan 8.310 nan 0.000 0.453 308 S N 1.120 116.825 115.700 0.009 0.000 2.359 308 S HA -0.047 3.775 4.470 -1.081 0.000 0.224 308 S C 1.911 176.451 174.600 -0.101 0.000 1.035 308 S CA 1.228 59.456 58.200 0.047 0.000 1.018 308 S CB -0.781 62.569 63.200 0.250 0.000 0.876 308 S HN 0.406 nan 8.310 nan 0.000 0.448 309 V N 1.333 121.152 119.914 -0.158 0.000 2.809 309 V HA -0.080 3.392 4.120 -1.081 0.000 0.256 309 V C 2.080 177.923 176.094 -0.418 0.000 1.080 309 V CA 1.508 63.505 62.300 -0.504 0.000 1.102 309 V CB -0.520 31.043 31.823 -0.433 0.000 0.705 309 V HN 0.426 nan 8.190 nan 0.000 0.475 310 S N 0.355 115.823 115.700 -0.387 0.000 2.383 310 S HA -0.085 3.736 4.470 -1.081 0.000 0.227 310 S C 1.933 176.368 174.600 -0.275 0.000 1.026 310 S CA 1.261 59.258 58.200 -0.340 0.000 0.981 310 S CB -0.588 62.403 63.200 -0.348 0.000 0.818 310 S HN 0.749 nan 8.310 nan 0.000 0.472 311 G N 1.683 110.335 108.800 -0.247 0.000 2.418 311 G HA2 -0.163 3.148 3.960 -1.081 0.000 0.217 311 G HA3 -0.163 3.148 3.960 -1.081 0.000 0.217 311 G C 1.374 176.100 174.900 -0.290 0.000 1.158 311 G CA 0.777 45.713 45.100 -0.273 0.000 0.771 311 G HN 0.399 nan 8.290 nan 0.000 0.545 312 L N 0.590 121.595 121.223 -0.364 0.000 2.046 312 L HA -0.000 3.691 4.340 -1.081 0.000 0.208 312 L C 2.829 179.346 176.870 -0.588 0.000 1.077 312 L CA 1.694 56.224 54.840 -0.515 0.000 0.747 312 L CB -1.012 40.639 42.059 -0.679 0.000 0.896 312 L HN 0.302 nan 8.230 nan 0.000 0.432 313 C N -0.820 118.226 119.300 -0.425 0.000 2.413 313 C HA -0.231 3.581 4.460 -1.081 0.000 0.276 313 C C 2.891 177.784 174.990 -0.162 0.000 1.248 313 C CA 1.205 60.069 59.018 -0.257 0.000 1.742 313 C CB -1.000 26.631 27.740 -0.182 0.000 2.017 313 C HN 0.825 nan 8.230 nan 0.000 0.481 314 H N 0.236 119.124 119.070 -0.304 0.000 2.319 314 H HA -0.092 3.816 4.556 -1.081 0.000 0.299 314 H C 2.036 177.254 175.328 -0.182 0.000 1.092 314 H CA 2.391 58.266 56.048 -0.289 0.000 1.302 314 H CB -0.427 28.953 29.762 -0.635 0.000 1.373 314 H HN 0.489 nan 8.280 nan 0.000 0.497 315 L N -0.501 120.591 121.223 -0.218 0.000 1.989 315 L HA -0.259 3.432 4.340 -1.081 0.000 0.211 315 L C 2.402 179.271 176.870 -0.003 0.000 1.071 315 L CA 1.993 56.750 54.840 -0.137 0.000 0.749 315 L CB -0.647 41.382 42.059 -0.049 0.000 0.890 315 L HN 0.555 nan 8.230 nan 0.000 0.431 316 H N -1.664 117.364 119.070 -0.070 0.000 2.491 316 H HA -0.040 3.867 4.556 -1.083 0.000 0.290 316 H C 0.303 175.613 175.328 -0.029 0.000 1.050 316 H CA 0.288 56.335 56.048 -0.001 0.000 1.309 316 H CB 0.018 29.775 29.762 -0.009 0.000 1.392 316 H HN 0.251 nan 8.280 nan 0.000 0.554 317 T N 1.258 115.816 114.554 0.007 0.000 2.744 317 T HA 0.072 3.774 4.350 -1.081 0.000 0.291 317 T C -0.001 174.619 174.700 -0.132 0.000 0.957 317 T CA -0.576 61.493 62.100 -0.051 0.000 1.002 317 T CB 1.820 70.659 68.868 -0.048 0.000 0.919 317 T HN 0.318 nan 8.240 nan 0.000 0.468 318 E N 3.832 123.948 120.200 -0.140 0.000 2.384 318 E HA 0.209 3.910 4.350 -1.081 0.000 0.266 318 E C -0.801 175.667 176.600 -0.220 0.000 1.012 318 E CA -0.228 56.032 56.400 -0.233 0.000 0.901 318 E CB 0.448 29.956 29.700 -0.319 0.000 0.967 318 E HN 0.546 nan 8.360 nan 0.000 0.435 319 I N 4.954 125.373 120.570 -0.252 0.000 2.418 319 I HA 0.223 3.745 4.170 -1.081 0.000 0.287 319 I C -0.781 175.214 176.117 -0.203 0.000 1.008 319 I CA -0.832 60.385 61.300 -0.138 0.000 1.104 319 I CB 0.930 38.897 38.000 -0.056 0.000 1.264 319 I HN 0.502 nan 8.210 nan 0.000 0.438 320 F N 4.568 124.514 119.950 -0.007 0.000 2.420 320 F HA 0.436 4.315 4.527 -1.080 0.000 0.352 320 F C 0.791 176.593 175.800 0.004 0.000 1.108 320 F CA 0.442 58.440 58.000 -0.003 0.000 1.162 320 F CB 1.348 40.345 39.000 -0.004 0.000 1.118 320 F HN 0.392 nan 8.300 nan 0.000 0.510 321 S N 1.048 116.851 115.700 0.172 0.000 2.688 321 S HA 0.216 4.038 4.470 -1.081 0.000 0.275 321 S C 0.795 175.456 174.600 0.101 0.000 1.175 321 S CA 0.015 58.284 58.200 0.115 0.000 0.818 321 S CB 1.346 64.586 63.200 0.066 0.000 1.157 321 S HN 0.730 nan 8.310 nan 0.000 0.482 322 T N 0.552 115.147 114.554 0.069 0.000 2.624 322 T HA -0.100 3.601 4.350 -1.081 0.000 0.268 322 T C 0.831 175.555 174.700 0.041 0.000 1.041 322 T CA 2.806 64.937 62.100 0.051 0.000 1.159 322 T CB -0.728 68.162 68.868 0.036 0.000 0.863 322 T HN 0.966 nan 8.240 nan 0.000 0.434 323 Q N 0.760 120.577 119.800 0.029 0.000 2.462 323 Q HA 0.624 4.316 4.340 -1.081 0.000 0.247 323 Q C 0.158 176.158 176.000 -0.000 0.000 1.044 323 Q CA -0.238 55.571 55.803 0.011 0.000 0.803 323 Q CB 0.654 29.395 28.738 0.006 0.000 1.190 323 Q HN 0.765 nan 8.270 nan 0.000 0.507 324 G N 0.853 109.640 108.800 -0.021 0.000 2.547 324 G HA2 0.494 3.805 3.960 -1.081 0.000 0.291 324 G HA3 0.494 3.805 3.960 -1.081 0.000 0.291 324 G C -0.273 174.567 174.900 -0.101 0.000 1.211 324 G CA -0.544 44.514 45.100 -0.071 0.000 0.950 324 G HN 0.627 nan 8.290 nan 0.000 0.504 325 K N 1.107 121.423 120.400 -0.141 0.000 2.235 325 K HA 0.405 4.076 4.320 -1.081 0.000 0.266 325 K C -2.432 174.048 176.600 -0.200 0.000 0.980 325 K CA -1.825 54.375 56.287 -0.145 0.000 0.849 325 K CB 2.201 34.622 32.500 -0.132 0.000 1.098 325 K HN 0.220 nan 8.250 nan 0.000 0.445 326 P HA 0.130 nan 4.420 nan 0.000 0.278 326 P C -0.976 176.227 177.300 -0.162 0.000 1.258 326 P CA -0.527 62.472 63.100 -0.168 0.000 0.811 326 P CB 0.885 32.506 31.700 -0.132 0.000 1.063 327 A N 2.221 124.935 122.820 -0.177 0.000 2.520 327 A HA 0.304 3.976 4.320 -1.081 0.000 0.245 327 A C 0.215 177.801 177.584 0.004 0.000 1.072 327 A CA 0.282 52.261 52.037 -0.097 0.000 0.761 327 A CB -1.006 17.909 19.000 -0.141 0.000 1.004 327 A HN 0.456 nan 8.150 nan 0.000 0.499 328 I N 1.688 122.372 120.570 0.190 0.000 2.498 328 I HA 0.521 4.042 4.170 -1.081 0.000 0.290 328 I C 0.422 176.787 176.117 0.413 0.000 1.032 328 I CA -0.285 61.184 61.300 0.280 0.000 1.073 328 I CB 2.124 40.174 38.000 0.084 0.000 1.251 328 I HN 0.708 nan 8.210 nan 0.000 0.426 329 A N 4.427 127.478 122.820 0.384 0.000 2.301 329 A HA 0.351 4.023 4.320 -1.081 0.000 0.312 329 A C 0.526 178.229 177.584 0.199 0.000 1.182 329 A CA -0.333 51.832 52.037 0.214 0.000 0.826 329 A CB 0.497 19.474 19.000 -0.039 0.000 1.134 329 A HN 0.916 nan 8.150 nan 0.000 0.501 330 H N 1.747 120.906 119.070 0.148 0.000 2.329 330 H HA 0.003 3.912 4.556 -1.079 0.000 0.306 330 H C 0.566 175.938 175.328 0.074 0.000 1.062 330 H CA 1.880 57.980 56.048 0.086 0.000 1.364 330 H CB 0.094 29.903 29.762 0.079 0.000 1.409 330 H HN 0.906 nan 8.280 nan 0.000 0.519 331 R N -0.551 120.133 120.500 0.306 0.000 3.728 331 R HA -0.146 3.546 4.340 -1.081 0.000 0.478 331 R C -0.604 175.838 176.300 0.237 0.000 0.932 331 R CA 1.033 57.263 56.100 0.217 0.000 1.317 331 R CB -1.513 28.848 30.300 0.101 0.000 1.987 331 R HN 0.323 nan 8.270 nan 0.000 0.509 332 D N 0.314 120.970 120.400 0.426 0.000 3.007 332 D HA 0.218 4.210 4.640 -1.081 0.000 0.363 332 D C -0.558 175.911 176.300 0.281 0.000 1.474 332 D CA -0.161 54.011 54.000 0.287 0.000 0.767 332 D CB 0.333 41.222 40.800 0.148 0.000 1.227 332 D HN 0.100 nan 8.370 nan 0.000 0.471 333 L N 1.725 123.031 121.223 0.138 0.000 2.410 333 L HA 0.299 3.991 4.340 -1.081 0.000 0.273 333 L C 0.585 177.247 176.870 -0.346 0.000 1.152 333 L CA 0.454 55.200 54.840 -0.156 0.000 0.855 333 L CB 0.483 42.495 42.059 -0.079 0.000 1.129 333 L HN 0.088 nan 8.230 nan 0.000 0.463 334 K N -0.325 119.814 120.400 -0.434 0.000 2.615 334 K HA 0.273 3.945 4.320 -1.081 0.000 0.291 334 K C 0.338 176.779 176.600 -0.266 0.000 1.017 334 K CA -0.439 55.350 56.287 -0.829 0.000 0.882 334 K CB 1.125 33.039 32.500 -0.977 0.000 1.522 334 K HN 0.323 nan 8.250 nan 0.000 0.412 335 S N 0.273 115.940 115.700 -0.055 0.000 2.399 335 S HA -0.141 3.681 4.470 -1.081 0.000 0.231 335 S C 1.300 175.960 174.600 0.100 0.000 1.022 335 S CA 0.928 59.202 58.200 0.122 0.000 0.983 335 S CB -0.428 62.962 63.200 0.317 0.000 0.803 335 S HN 0.618 nan 8.310 nan 0.000 0.480 336 K N 1.219 121.648 120.400 0.048 0.000 2.442 336 K HA 0.120 3.792 4.320 -1.081 0.000 0.198 336 K C 0.666 177.279 176.600 0.021 0.000 1.042 336 K CA 0.779 57.075 56.287 0.016 0.000 0.958 336 K CB -0.164 32.285 32.500 -0.085 0.000 0.766 336 K HN 0.301 nan 8.250 nan 0.000 0.474 337 N N 0.308 119.012 118.700 0.007 0.000 2.235 337 N HA 0.161 4.253 4.740 -1.081 0.000 0.209 337 N C -0.542 174.996 175.510 0.047 0.000 1.122 337 N CA 0.263 53.340 53.050 0.044 0.000 0.845 337 N CB 0.668 39.193 38.487 0.063 0.000 1.004 337 N HN 0.078 nan 8.380 nan 0.000 0.499 338 I N 1.417 122.006 120.570 0.031 0.000 2.436 338 I HA 0.243 3.764 4.170 -1.081 0.000 0.289 338 I C -0.683 175.438 176.117 0.007 0.000 1.010 338 I CA -0.779 60.534 61.300 0.021 0.000 1.098 338 I CB 1.890 39.903 38.000 0.021 0.000 1.266 338 I HN -0.322 nan 8.210 nan 0.000 0.434 339 L N 6.629 127.839 121.223 -0.023 0.000 2.357 339 L HA 0.489 4.180 4.340 -1.081 0.000 0.273 339 L C 0.011 176.757 176.870 -0.205 0.000 1.080 339 L CA -0.740 54.048 54.840 -0.086 0.000 0.803 339 L CB 1.606 43.633 42.059 -0.053 0.000 1.174 339 L HN 0.230 nan 8.230 nan 0.000 0.443 340 V N 3.121 122.884 119.914 -0.251 0.000 2.370 340 V HA 0.332 3.804 4.120 -1.081 0.000 0.283 340 V C 0.538 176.397 176.094 -0.392 0.000 1.023 340 V CA -0.952 61.123 62.300 -0.376 0.000 0.857 340 V CB 1.338 32.795 31.823 -0.609 0.000 0.985 340 V HN 0.698 nan 8.190 nan 0.000 0.443 341 K N 2.735 122.892 120.400 -0.405 0.000 2.118 341 K HA 0.257 3.929 4.320 -1.081 0.000 0.240 341 K C 1.070 177.569 176.600 -0.168 0.000 1.035 341 K CA -0.662 55.440 56.287 -0.308 0.000 0.899 341 K CB 0.842 33.174 32.500 -0.280 0.000 1.085 341 K HN 0.441 nan 8.250 nan 0.000 0.498 342 K N 1.510 121.875 120.400 -0.059 0.000 2.103 342 K HA -0.176 3.496 4.320 -1.081 0.000 0.207 342 K C 1.310 177.881 176.600 -0.048 0.000 1.048 342 K CA 1.929 58.194 56.287 -0.036 0.000 0.930 342 K CB -0.226 32.279 32.500 0.007 0.000 0.716 342 K HN 0.614 nan 8.250 nan 0.000 0.444 343 N N -0.377 118.291 118.700 -0.054 0.000 2.501 343 N HA 0.033 4.124 4.740 -1.081 0.000 0.195 343 N C 0.803 176.274 175.510 -0.065 0.000 1.213 343 N CA 0.918 53.941 53.050 -0.045 0.000 0.864 343 N CB -0.009 38.459 38.487 -0.033 0.000 0.999 343 N HN 0.361 nan 8.380 nan 0.000 0.454 344 G N -0.788 107.942 108.800 -0.117 0.000 2.162 344 G HA2 -0.304 3.007 3.960 -1.081 0.000 0.260 344 G HA3 -0.304 3.007 3.960 -1.081 0.000 0.260 344 G C 0.180 174.999 174.900 -0.135 0.000 0.976 344 G CA 0.836 45.852 45.100 -0.141 0.000 0.655 344 G HN 0.871 nan 8.290 nan 0.000 0.533 345 T N -2.418 112.060 114.554 -0.127 0.000 2.944 345 T HA 0.688 4.390 4.350 -1.081 0.000 0.284 345 T C 0.359 174.966 174.700 -0.155 0.000 1.010 345 T CA -0.204 61.837 62.100 -0.098 0.000 1.025 345 T CB 2.435 71.270 68.868 -0.055 0.000 1.079 345 T HN 0.595 nan 8.240 nan 0.000 0.516 346 C N 1.302 120.537 119.300 -0.110 0.000 2.470 346 C HA 0.888 4.700 4.460 -1.081 0.000 0.341 346 C C 0.511 175.441 174.990 -0.100 0.000 1.190 346 C CA -0.770 58.175 59.018 -0.123 0.000 1.904 346 C CB 0.346 28.051 27.740 -0.059 0.000 2.354 346 C HN 1.265 nan 8.230 nan 0.000 0.509 347 C N 0.948 120.183 119.300 -0.108 0.000 2.698 347 C HA 0.759 4.570 4.460 -1.081 0.000 0.309 347 C C -0.718 174.279 174.990 0.012 0.000 1.186 347 C CA -0.877 58.122 59.018 -0.032 0.000 1.474 347 C CB -0.519 27.214 27.740 -0.012 0.000 2.020 347 C HN 0.818 nan 8.230 nan 0.000 0.474 348 I N 2.778 123.374 120.570 0.043 0.000 2.428 348 I HA 0.593 4.115 4.170 -1.081 0.000 0.289 348 I C 0.780 176.996 176.117 0.164 0.000 1.019 348 I CA 0.322 61.660 61.300 0.063 0.000 1.351 348 I CB 1.244 39.250 38.000 0.010 0.000 1.412 348 I HN 1.044 nan 8.210 nan 0.000 0.513 349 A N 3.775 126.717 122.820 0.204 0.000 2.437 349 A HA 0.663 4.335 4.320 -1.081 0.000 0.288 349 A C -0.639 177.136 177.584 0.319 0.000 1.201 349 A CA -0.407 51.807 52.037 0.295 0.000 0.795 349 A CB 1.065 20.223 19.000 0.264 0.000 1.359 349 A HN 0.697 nan 8.150 nan 0.000 0.435 350 D N -1.233 119.342 120.400 0.291 0.000 3.293 350 D HA -0.101 3.890 4.640 -1.081 0.000 0.252 350 D C -0.058 176.237 176.300 -0.009 0.000 1.073 350 D CA 0.710 54.825 54.000 0.192 0.000 0.957 350 D CB -1.255 39.646 40.800 0.169 0.000 0.987 350 D HN 0.446 nan 8.370 nan 0.000 0.422 351 L N -0.077 121.110 121.223 -0.060 0.000 2.700 351 L HA 0.303 3.994 4.340 -1.081 0.000 0.234 351 L C 2.446 179.230 176.870 -0.143 0.000 1.156 351 L CA 0.369 55.054 54.840 -0.259 0.000 0.946 351 L CB 0.298 42.089 42.059 -0.446 0.000 1.216 351 L HN 0.383 nan 8.230 nan 0.000 0.493 352 G N 0.559 109.365 108.800 0.009 0.000 2.470 352 G HA2 -0.135 3.177 3.960 -1.081 0.000 0.220 352 G HA3 -0.135 3.177 3.960 -1.081 0.000 0.220 352 G C 1.370 176.322 174.900 0.087 0.000 1.121 352 G CA 0.394 45.563 45.100 0.114 0.000 0.766 352 G HN 0.334 nan 8.290 nan 0.000 0.553 353 L N 0.642 121.864 121.223 -0.001 0.000 2.607 353 L HA 0.380 4.071 4.340 -1.081 0.000 0.228 353 L C 1.590 178.419 176.870 -0.069 0.000 1.123 353 L CA -0.548 54.294 54.840 0.004 0.000 0.890 353 L CB 0.085 42.153 42.059 0.016 0.000 1.103 353 L HN 0.174 nan 8.230 nan 0.000 0.468 354 A N 0.651 123.395 122.820 -0.125 0.000 2.498 354 A HA 0.299 3.970 4.320 -1.081 0.000 0.239 354 A C -0.275 177.268 177.584 -0.069 0.000 1.068 354 A CA 0.184 52.154 52.037 -0.113 0.000 0.766 354 A CB 0.630 19.545 19.000 -0.140 0.000 1.003 354 A HN 0.005 nan 8.150 nan 0.000 0.497 355 V N 2.913 122.806 119.914 -0.035 0.000 2.495 355 V HA 0.523 3.994 4.120 -1.081 0.000 0.298 355 V C -0.265 175.927 176.094 0.164 0.000 1.031 355 V CA -0.791 61.502 62.300 -0.013 0.000 0.871 355 V CB 1.529 33.236 31.823 -0.193 0.000 0.988 355 V HN 0.937 nan 8.190 nan 0.000 0.432 356 K N 5.606 126.033 120.400 0.046 0.000 2.130 356 K HA 0.408 4.080 4.320 -1.081 0.000 0.268 356 K C -0.793 175.672 176.600 -0.226 0.000 0.983 356 K CA -0.417 55.837 56.287 -0.055 0.000 0.893 356 K CB 1.822 34.258 32.500 -0.105 0.000 1.066 356 K HN 0.659 nan 8.250 nan 0.000 0.450 357 F N 4.136 123.656 119.950 -0.715 0.000 2.467 357 F HA 0.270 4.148 4.527 -1.081 0.000 0.362 357 F C -0.270 175.307 175.800 -0.373 0.000 1.090 357 F CA -0.248 57.248 58.000 -0.840 0.000 1.202 357 F CB 0.314 38.609 39.000 -1.175 0.000 1.113 357 F HN 0.337 nan 8.300 nan 0.000 0.541 367 P HA 0.763 nan 4.420 nan 0.000 0.277 367 P C -2.622 174.685 177.300 0.012 0.000 1.240 367 P CA -0.931 62.178 63.100 0.015 0.000 0.798 367 P CB 0.275 32.001 31.700 0.044 0.000 0.979 368 P HA 0.180 nan 4.420 nan 0.000 0.274 368 P C -0.682 176.641 177.300 0.038 0.000 1.231 368 P CA -0.397 62.694 63.100 -0.015 0.000 0.790 368 P CB 0.441 32.074 31.700 -0.112 0.000 0.951 369 N N -0.064 118.661 118.700 0.041 0.000 2.492 369 N HA 0.076 4.168 4.740 -1.081 0.000 0.262 369 N C 1.327 176.892 175.510 0.093 0.000 1.202 369 N CA 0.209 53.295 53.050 0.061 0.000 0.926 369 N CB 0.133 38.656 38.487 0.059 0.000 1.078 369 N HN 0.334 nan 8.380 nan 0.000 0.454 370 T N 1.120 115.733 114.554 0.098 0.000 2.732 370 T HA -0.095 3.607 4.350 -1.081 0.000 0.261 370 T C 0.929 175.697 174.700 0.112 0.000 1.040 370 T CA 1.059 63.236 62.100 0.129 0.000 1.145 370 T CB -0.049 68.863 68.868 0.073 0.000 0.866 370 T HN 0.365 nan 8.240 nan 0.000 0.427 371 R N 2.240 122.784 120.500 0.073 0.000 2.891 371 R HA 0.330 4.021 4.340 -1.081 0.000 0.248 371 R C -0.938 175.455 176.300 0.155 0.000 1.439 371 R CA -0.264 55.889 56.100 0.090 0.000 1.288 371 R CB -0.239 30.046 30.300 -0.026 0.000 1.212 371 R HN 0.245 nan 8.270 nan 0.000 0.605 372 V N -0.358 119.653 119.914 0.162 0.000 3.040 372 V HA 1.006 4.478 4.120 -1.081 0.000 0.312 372 V C 0.260 176.443 176.094 0.150 0.000 1.115 372 V CA -0.040 62.356 62.300 0.160 0.000 0.998 372 V CB 1.630 33.536 31.823 0.139 0.000 1.042 372 V HN 0.748 nan 8.190 nan 0.000 0.433 373 G N 1.480 110.348 108.800 0.114 0.000 2.396 373 G HA2 0.108 3.420 3.960 -1.081 0.000 0.254 373 G HA3 0.108 3.420 3.960 -1.081 0.000 0.254 373 G C -0.357 174.598 174.900 0.092 0.000 1.248 373 G CA -0.299 44.860 45.100 0.099 0.000 1.033 373 G HN 1.449 nan 8.290 nan 0.000 0.502 374 T N 1.640 116.265 114.554 0.120 0.000 2.728 374 T HA 0.415 4.116 4.350 -1.081 0.000 0.296 374 T C 1.614 176.422 174.700 0.181 0.000 0.940 374 T CA 0.078 62.259 62.100 0.135 0.000 1.013 374 T CB 1.488 70.460 68.868 0.173 0.000 0.912 374 T HN 0.624 nan 8.240 nan 0.000 0.484 375 K N 2.388 122.832 120.400 0.072 0.000 2.074 375 K HA -0.185 3.487 4.320 -1.081 0.000 0.209 375 K C 2.350 179.001 176.600 0.086 0.000 1.048 375 K CA 1.157 57.455 56.287 0.019 0.000 0.926 375 K CB -0.006 32.376 32.500 -0.197 0.000 0.713 375 K HN 0.404 nan 8.250 nan 0.000 0.444 376 R N 0.334 120.900 120.500 0.111 0.000 2.127 376 R HA -0.165 3.527 4.340 -1.081 0.000 0.238 376 R C 1.001 177.356 176.300 0.091 0.000 1.134 376 R CA 1.530 57.672 56.100 0.071 0.000 0.975 376 R CB -0.012 30.313 30.300 0.042 0.000 0.865 376 R HN 0.309 nan 8.270 nan 0.000 0.447 377 Y N -0.596 119.829 120.300 0.208 0.000 2.485 377 Y HA 0.254 4.176 4.550 -1.047 0.000 0.260 377 Y C 0.251 176.373 175.900 0.371 0.000 1.173 377 Y CA -0.517 57.765 58.100 0.303 0.000 1.252 377 Y CB 0.422 39.023 38.460 0.235 0.000 1.123 377 Y HN -0.083 nan 8.280 nan 0.000 0.524 378 M N 3.508 123.317 119.600 0.348 0.000 2.219 378 M HA 0.153 3.985 4.480 -1.081 0.000 0.353 378 M C -2.234 174.050 176.300 -0.028 0.000 1.304 378 M CA -1.660 53.756 55.300 0.194 0.000 1.115 378 M CB 0.486 33.173 32.600 0.145 0.000 1.664 378 M HN -0.131 nan 8.290 nan 0.000 0.459 379 P HA 0.137 nan 4.420 nan 0.000 0.274 379 P C -2.305 174.713 177.300 -0.471 0.000 1.246 379 P CA -1.219 61.327 63.100 -0.923 0.000 0.795 379 P CB -0.239 31.101 31.700 -0.601 0.000 1.006 380 P HA -0.207 nan 4.420 nan 0.000 0.216 380 P C 1.319 178.510 177.300 -0.181 0.000 1.150 380 P CA 1.811 64.766 63.100 -0.240 0.000 0.843 380 P CB -0.177 31.400 31.700 -0.205 0.000 0.787 381 E N 0.126 120.194 120.200 -0.221 0.000 2.347 381 E HA -0.053 3.649 4.350 -1.081 0.000 0.196 381 E C 1.775 178.310 176.600 -0.109 0.000 1.008 381 E CA 0.798 57.104 56.400 -0.158 0.000 0.852 381 E CB -0.995 28.599 29.700 -0.175 0.000 0.783 381 E HN 0.120 nan 8.360 nan 0.000 0.505 382 V N 1.369 121.227 119.914 -0.094 0.000 2.500 382 V HA -0.105 3.367 4.120 -1.081 0.000 0.243 382 V C 2.570 178.654 176.094 -0.017 0.000 1.039 382 V CA 0.724 63.007 62.300 -0.029 0.000 1.053 382 V CB -0.382 31.455 31.823 0.023 0.000 0.695 382 V HN 0.153 nan 8.190 nan 0.000 0.463 383 L N 1.282 122.492 121.223 -0.022 0.000 2.043 383 L HA -0.197 3.495 4.340 -1.081 0.000 0.212 383 L C 2.018 178.851 176.870 -0.061 0.000 1.075 383 L CA 2.142 56.986 54.840 0.006 0.000 0.752 383 L CB -0.566 41.493 42.059 0.000 0.000 0.891 383 L HN 0.591 nan 8.230 nan 0.000 0.432 384 D N -1.774 118.586 120.400 -0.067 0.000 2.363 384 D HA -0.039 3.953 4.640 -1.081 0.000 0.214 384 D C 0.488 176.743 176.300 -0.075 0.000 1.093 384 D CA -0.090 53.868 54.000 -0.071 0.000 0.837 384 D CB 0.019 40.791 40.800 -0.047 0.000 0.948 384 D HN 0.327 nan 8.370 nan 0.000 0.507 385 E N -0.833 119.321 120.200 -0.077 0.000 3.286 385 E HA -0.235 3.466 4.350 -1.081 0.000 0.292 385 E C 0.527 177.091 176.600 -0.059 0.000 0.928 385 E CA 0.856 57.216 56.400 -0.067 0.000 0.982 385 E CB -1.816 27.840 29.700 -0.075 0.000 1.500 385 E HN 0.488 nan 8.360 nan 0.000 0.441 386 S N -0.143 115.519 115.700 -0.063 0.000 2.593 386 S HA 0.090 3.911 4.470 -1.081 0.000 0.217 386 S C 0.857 175.408 174.600 -0.081 0.000 0.966 386 S CA -0.241 57.922 58.200 -0.062 0.000 0.914 386 S CB 0.148 63.318 63.200 -0.050 0.000 0.776 386 S HN 0.372 nan 8.310 nan 0.000 0.523 387 L N 2.998 124.163 121.223 -0.096 0.000 2.578 387 L HA 0.093 3.784 4.340 -1.081 0.000 0.279 387 L C 0.122 176.904 176.870 -0.147 0.000 1.227 387 L CA 0.025 54.781 54.840 -0.139 0.000 0.900 387 L CB 0.225 42.192 42.059 -0.153 0.000 1.144 387 L HN 0.167 nan 8.230 nan 0.000 0.496 388 N N 4.849 123.446 118.700 -0.172 0.000 2.415 388 N HA 0.083 4.174 4.740 -1.081 0.000 0.250 388 N C 0.628 176.014 175.510 -0.206 0.000 1.127 388 N CA 0.138 53.090 53.050 -0.163 0.000 0.945 388 N CB 0.536 38.943 38.487 -0.132 0.000 1.196 388 N HN 0.603 nan 8.380 nan 0.000 0.499 389 R N 2.218 122.639 120.500 -0.132 0.000 2.307 389 R HA 0.085 3.777 4.340 -1.081 0.000 0.199 389 R C 0.684 176.974 176.300 -0.018 0.000 1.000 389 R CA 0.208 56.286 56.100 -0.036 0.000 1.023 389 R CB 0.155 30.495 30.300 0.068 0.000 0.908 389 R HN 0.518 nan 8.270 nan 0.000 0.473 390 N N 0.715 119.322 118.700 -0.155 0.000 2.453 390 N HA -0.080 4.012 4.740 -1.081 0.000 0.183 390 N C -0.238 175.174 175.510 -0.163 0.000 1.041 390 N CA 0.987 53.905 53.050 -0.220 0.000 0.900 390 N CB 0.114 38.355 38.487 -0.410 0.000 0.961 390 N HN 0.437 nan 8.380 nan 0.000 0.443 391 H N -1.193 117.911 119.070 0.056 0.000 2.658 391 H HA 0.088 3.995 4.556 -1.081 0.000 0.337 391 H C 0.291 175.694 175.328 0.126 0.000 1.009 391 H CA -0.773 55.332 56.048 0.096 0.000 1.231 391 H CB 1.319 31.093 29.762 0.021 0.000 1.508 391 H HN -0.131 nan 8.280 nan 0.000 0.517 392 F N 2.406 122.547 119.950 0.318 0.000 2.147 392 F HA -0.287 3.594 4.527 -1.077 0.000 0.301 392 F C 2.155 178.087 175.800 0.220 0.000 1.084 392 F CA 1.670 59.895 58.000 0.375 0.000 1.268 392 F CB 0.102 39.370 39.000 0.446 0.000 1.009 392 F HN 0.571 nan 8.300 nan 0.000 0.486 393 Q N 0.273 120.109 119.800 0.061 0.000 2.248 393 Q HA -0.189 3.502 4.340 -1.081 0.000 0.208 393 Q C 2.362 178.222 176.000 -0.233 0.000 0.984 393 Q CA 1.666 57.398 55.803 -0.118 0.000 0.875 393 Q CB -0.672 28.038 28.738 -0.046 0.000 0.910 393 Q HN 0.484 nan 8.270 nan 0.000 0.433 394 S N 0.131 115.669 115.700 -0.270 0.000 2.383 394 S HA -0.158 3.664 4.470 -1.081 0.000 0.229 394 S C 1.654 175.990 174.600 -0.441 0.000 1.030 394 S CA 1.223 59.200 58.200 -0.373 0.000 1.002 394 S CB -0.364 62.547 63.200 -0.483 0.000 0.829 394 S HN 0.433 nan 8.310 nan 0.000 0.467 395 Y N 1.060 121.177 120.300 -0.306 0.000 2.263 395 Y HA 0.094 3.995 4.550 -1.082 0.000 0.292 395 Y C 2.282 178.001 175.900 -0.302 0.000 1.130 395 Y CA 0.011 57.932 58.100 -0.297 0.000 1.179 395 Y CB -0.423 37.800 38.460 -0.395 0.000 0.998 395 Y HN 0.183 nan 8.280 nan 0.000 0.532 396 I N -0.243 120.113 120.570 -0.358 0.000 2.252 396 I HA -0.282 3.240 4.170 -1.081 0.000 0.245 396 I C 2.095 178.084 176.117 -0.213 0.000 1.102 396 I CA 1.658 62.676 61.300 -0.470 0.000 1.385 396 I CB -0.955 36.706 38.000 -0.564 0.000 1.064 396 I HN 0.333 nan 8.210 nan 0.000 0.414 397 M N 0.078 119.593 119.600 -0.142 0.000 2.229 397 M HA -0.117 3.715 4.480 -1.081 0.000 0.264 397 M C 2.403 178.731 176.300 0.047 0.000 1.063 397 M CA 1.557 56.837 55.300 -0.033 0.000 1.114 397 M CB -0.378 32.191 32.600 -0.052 0.000 1.387 397 M HN 0.201 nan 8.290 nan 0.000 0.420 398 A N 0.476 123.306 122.820 0.017 0.000 1.898 398 A HA -0.180 3.491 4.320 -1.081 0.000 0.216 398 A C 1.700 179.414 177.584 0.217 0.000 1.181 398 A CA 1.903 53.995 52.037 0.093 0.000 0.620 398 A CB -0.685 18.347 19.000 0.054 0.000 0.819 398 A HN 0.333 nan 8.150 nan 0.000 0.442 399 D N -0.456 120.065 120.400 0.200 0.000 2.133 399 D HA -0.159 3.833 4.640 -1.081 0.000 0.195 399 D C 1.908 178.404 176.300 0.326 0.000 0.997 399 D CA 1.302 55.471 54.000 0.282 0.000 0.840 399 D CB -0.236 40.776 40.800 0.354 0.000 0.947 399 D HN 0.271 nan 8.370 nan 0.000 0.452 400 M N -0.749 119.027 119.600 0.294 0.000 2.254 400 M HA -0.110 3.722 4.480 -1.081 0.000 0.265 400 M C 2.060 178.579 176.300 0.365 0.000 1.066 400 M CA 0.720 56.206 55.300 0.309 0.000 1.123 400 M CB -1.184 31.549 32.600 0.222 0.000 1.388 400 M HN 0.160 nan 8.290 nan 0.000 0.425 401 Y N 1.172 121.626 120.300 0.257 0.000 2.128 401 Y HA -0.246 3.661 4.550 -1.072 0.000 0.284 401 Y C 2.440 178.557 175.900 0.361 0.000 1.154 401 Y CA 2.223 60.509 58.100 0.309 0.000 1.149 401 Y CB -0.240 38.363 38.460 0.238 0.000 0.976 401 Y HN 0.179 nan 8.280 nan 0.000 0.505 402 S N 0.194 116.175 115.700 0.469 0.000 2.383 402 S HA -0.179 3.643 4.470 -1.081 0.000 0.227 402 S C 1.698 176.496 174.600 0.329 0.000 1.026 402 S CA 1.259 59.715 58.200 0.426 0.000 0.981 402 S CB -0.787 62.682 63.200 0.449 0.000 0.818 402 S HN 0.584 nan 8.310 nan 0.000 0.472 403 F N 2.641 122.699 119.950 0.178 0.000 2.234 403 F HA 0.032 3.919 4.527 -1.067 0.000 0.299 403 F C 2.221 178.105 175.800 0.140 0.000 1.087 403 F CA 0.951 59.027 58.000 0.127 0.000 1.340 403 F CB -0.853 38.192 39.000 0.074 0.000 1.031 403 F HN 0.221 nan 8.300 nan 0.000 0.500 404 G N 0.705 109.592 108.800 0.145 0.000 2.418 404 G HA2 -0.236 3.076 3.960 -1.081 0.000 0.217 404 G HA3 -0.236 3.076 3.960 -1.081 0.000 0.217 404 G C 1.768 176.792 174.900 0.207 0.000 1.158 404 G CA 1.109 46.250 45.100 0.068 0.000 0.771 404 G HN 0.424 nan 8.290 nan 0.000 0.545 405 L N 0.082 121.455 121.223 0.252 0.000 2.042 405 L HA -0.066 3.626 4.340 -1.081 0.000 0.210 405 L C 2.848 179.892 176.870 0.291 0.000 1.076 405 L CA 0.776 55.754 54.840 0.229 0.000 0.749 405 L CB -0.423 41.623 42.059 -0.021 0.000 0.893 405 L HN 0.208 nan 8.230 nan 0.000 0.432 406 I N -0.348 120.323 120.570 0.167 0.000 2.226 406 I HA -0.301 3.221 4.170 -1.081 0.000 0.245 406 I C 2.474 178.579 176.117 -0.020 0.000 1.100 406 I CA 1.210 62.559 61.300 0.082 0.000 1.374 406 I CB -0.264 37.673 38.000 -0.105 0.000 1.057 406 I HN 0.216 nan 8.210 nan 0.000 0.413 407 L N -0.585 120.521 121.223 -0.195 0.000 2.042 407 L HA -0.258 3.434 4.340 -1.081 0.000 0.210 407 L C 2.519 179.435 176.870 0.077 0.000 1.076 407 L CA 1.800 56.554 54.840 -0.143 0.000 0.749 407 L CB -0.691 41.247 42.059 -0.201 0.000 0.893 407 L HN 0.444 nan 8.230 nan 0.000 0.432 408 W N 1.437 122.778 121.300 0.069 0.000 2.335 408 W HA -0.234 4.125 4.660 -0.500 0.000 0.311 408 W C 2.432 179.068 176.519 0.194 0.000 1.213 408 W CA 1.914 59.409 57.345 0.250 0.000 1.274 408 W CB -0.069 29.639 29.460 0.413 0.000 1.148 408 W HN 0.102 nan 8.180 nan 0.000 0.498 409 E N -0.462 119.960 120.200 0.370 0.000 2.085 409 E HA -0.258 3.443 4.350 -1.081 0.000 0.194 409 E C 2.063 178.696 176.600 0.055 0.000 0.994 409 E CA 2.014 58.518 56.400 0.174 0.000 0.801 409 E CB -0.529 29.402 29.700 0.385 0.000 0.743 409 E HN 0.194 nan 8.360 nan 0.000 0.453 410 V N 1.021 120.973 119.914 0.065 0.000 2.379 410 V HA -0.199 3.273 4.120 -1.081 0.000 0.245 410 V C 2.262 178.329 176.094 -0.045 0.000 1.044 410 V CA 1.661 63.977 62.300 0.025 0.000 1.036 410 V CB -0.575 31.253 31.823 0.008 0.000 0.664 410 V HN 0.312 nan 8.190 nan 0.000 0.453 411 A N 0.000 122.761 122.820 -0.098 0.000 1.933 411 A HA -0.223 3.449 4.320 -1.081 0.000 0.218 411 A C 2.337 179.918 177.584 -0.005 0.000 1.175 411 A CA 1.659 53.574 52.037 -0.203 0.000 0.628 411 A CB -0.517 18.176 19.000 -0.512 0.000 0.814 411 A HN 0.494 nan 8.150 nan 0.000 0.444 412 R N -0.944 119.576 120.500 0.034 0.000 2.159 412 R HA -0.055 3.637 4.340 -1.081 0.000 0.237 412 R C 1.473 177.763 176.300 -0.016 0.000 1.131 412 R CA 1.021 57.116 56.100 -0.009 0.000 0.982 412 R CB -0.128 29.911 30.300 -0.435 0.000 0.868 412 R HN 0.268 nan 8.270 nan 0.000 0.453 413 R N -0.257 120.223 120.500 -0.034 0.000 2.317 413 R HA 0.070 3.761 4.340 -1.081 0.000 0.208 413 R C 0.202 176.483 176.300 -0.031 0.000 0.914 413 R CA 0.008 56.090 56.100 -0.029 0.000 1.060 413 R CB -0.472 29.818 30.300 -0.017 0.000 1.015 413 R HN 0.105 nan 8.270 nan 0.000 0.498 414 C N 2.101 121.381 119.300 -0.032 0.000 2.373 414 C HA 0.349 4.161 4.460 -1.081 0.000 0.354 414 C C 0.741 175.716 174.990 -0.025 0.000 1.249 414 C CA -0.682 58.305 59.018 -0.052 0.000 1.784 414 C CB -0.229 27.443 27.740 -0.112 0.000 2.408 414 C HN 0.096 nan 8.230 nan 0.000 0.542 415 V N 7.440 127.338 119.914 -0.026 0.000 2.637 415 V HA 0.457 3.929 4.120 -1.081 0.000 0.296 415 V C 0.548 176.634 176.094 -0.013 0.000 1.046 415 V CA 0.423 62.716 62.300 -0.013 0.000 1.066 415 V CB 1.281 33.093 31.823 -0.019 0.000 0.968 415 V HN 1.053 nan 8.190 nan 0.000 0.483 416 S N 2.241 117.945 115.700 0.007 0.000 2.548 416 S HA 0.676 4.497 4.470 -1.081 0.000 0.276 416 S C 0.319 174.928 174.600 0.015 0.000 1.129 416 S CA -0.113 58.090 58.200 0.005 0.000 0.931 416 S CB 1.696 64.902 63.200 0.011 0.000 1.068 416 S HN 2.137 nan 8.310 nan 0.000 0.480 417 G N 1.176 109.980 108.800 0.007 0.000 2.305 417 G HA2 0.166 3.478 3.960 -1.081 0.000 0.287 417 G HA3 0.166 3.478 3.960 -1.081 0.000 0.287 417 G C 1.339 176.242 174.900 0.006 0.000 1.036 417 G CA 0.680 45.785 45.100 0.009 0.000 0.887 417 G HN 2.560 nan 8.290 nan 0.000 0.505 418 G N -1.714 107.086 108.800 0.000 0.000 2.186 418 G HA2 -0.302 3.009 3.960 -1.081 0.000 0.266 418 G HA3 -0.302 3.009 3.960 -1.081 0.000 0.266 418 G C 0.417 175.315 174.900 -0.002 0.000 0.982 418 G CA 0.905 46.003 45.100 -0.003 0.000 0.670 418 G HN 1.356 nan 8.290 nan 0.000 0.533 419 I N -0.661 119.912 120.570 0.005 0.000 2.646 419 I HA 0.749 4.270 4.170 -1.081 0.000 0.299 419 I C -0.368 175.756 176.117 0.011 0.000 1.036 419 I CA -1.217 60.087 61.300 0.006 0.000 1.074 419 I CB 2.317 40.324 38.000 0.012 0.000 1.258 419 I HN -0.013 nan 8.210 nan 0.000 0.430 420 V N 4.780 124.694 119.914 -0.000 0.000 3.048 420 V HA 0.363 3.834 4.120 -1.081 0.000 0.303 420 V C -1.115 174.963 176.094 -0.027 0.000 1.214 420 V CA -0.418 61.880 62.300 -0.004 0.000 0.984 420 V CB 2.622 34.435 31.823 -0.016 0.000 1.054 420 V HN 0.732 nan 8.190 nan 0.000 0.430 421 E N 2.739 122.911 120.200 -0.046 0.000 2.318 421 E HA 0.465 4.167 4.350 -1.081 0.000 0.265 421 E C -0.495 176.051 176.600 -0.090 0.000 1.069 421 E CA -0.448 55.898 56.400 -0.090 0.000 0.893 421 E CB 0.581 30.184 29.700 -0.163 0.000 1.076 421 E HN 0.569 nan 8.360 nan 0.000 0.414 422 E N 0.773 120.915 120.200 -0.095 0.000 2.373 422 E HA 0.016 3.718 4.350 -1.081 0.000 0.263 422 E C -0.641 175.889 176.600 -0.117 0.000 1.073 422 E CA -0.319 56.036 56.400 -0.074 0.000 0.894 422 E CB 0.323 29.989 29.700 -0.056 0.000 1.008 422 E HN 0.441 nan 8.360 nan 0.000 0.420 423 Y N 2.480 122.692 120.300 -0.146 0.000 2.717 423 Y HA -0.092 3.822 4.550 -1.060 0.000 0.330 423 Y C -0.179 175.628 175.900 -0.156 0.000 1.217 423 Y CA 0.835 58.840 58.100 -0.158 0.000 1.506 423 Y CB 0.393 38.755 38.460 -0.164 0.000 1.268 423 Y HN 0.197 nan 8.280 nan 0.000 0.561 424 Q N 5.766 124.782 119.800 -1.307 0.000 2.379 424 Q HA 0.378 4.070 4.340 -1.081 0.000 0.278 424 Q C -1.100 174.371 176.000 -0.882 0.000 1.068 424 Q CA -1.017 54.174 55.803 -1.021 0.000 0.816 424 Q CB 2.519 30.696 28.738 -0.935 0.000 1.387 424 Q HN 0.802 nan 8.270 nan 0.000 0.413 425 L N 3.131 124.175 121.223 -0.300 0.000 2.452 425 L HA 0.274 3.966 4.340 -1.081 0.000 0.267 425 L C -1.883 175.060 176.870 0.121 0.000 1.188 425 L CA -1.436 53.454 54.840 0.084 0.000 0.821 425 L CB 0.196 42.377 42.059 0.204 0.000 1.102 425 L HN 0.279 nan 8.230 nan 0.000 0.470 426 P HA -0.027 nan 4.420 nan 0.000 0.271 426 P C -0.942 176.111 177.300 -0.411 0.000 1.216 426 P CA 0.183 62.947 63.100 -0.560 0.000 0.771 426 P CB 0.330 31.572 31.700 -0.763 0.000 0.864 427 Y N -0.687 119.404 120.300 -0.349 0.000 4.729 427 Y HA -0.285 3.748 4.550 -0.860 0.000 0.239 427 Y C 1.857 177.670 175.900 -0.145 0.000 1.043 427 Y CA 1.264 59.207 58.100 -0.262 0.000 2.045 427 Y CB -3.475 34.832 38.460 -0.255 0.000 1.599 427 Y HN 0.656 nan 8.280 nan 0.000 0.655 428 H N -0.433 118.621 119.070 -0.027 0.000 2.387 428 H HA -0.089 3.799 4.556 -1.115 0.000 0.299 428 H C 1.637 176.974 175.328 0.015 0.000 1.099 428 H CA 1.757 57.815 56.048 0.016 0.000 1.315 428 H CB -0.042 29.739 29.762 0.032 0.000 1.380 428 H HN 0.453 nan 8.280 nan 0.000 0.513 429 D N 0.460 120.401 120.400 -0.764 0.000 2.349 429 D HA -0.033 3.958 4.640 -1.081 0.000 0.215 429 D C 1.598 177.760 176.300 -0.230 0.000 1.016 429 D CA 0.277 53.967 54.000 -0.516 0.000 0.870 429 D CB -0.061 40.379 40.800 -0.600 0.000 0.917 429 D HN 0.545 nan 8.370 nan 0.000 0.524 430 L N -0.023 121.106 121.223 -0.158 0.000 2.672 430 L HA 0.227 3.919 4.340 -1.081 0.000 0.236 430 L C 0.410 177.232 176.870 -0.081 0.000 1.092 430 L CA -0.134 54.646 54.840 -0.100 0.000 0.887 430 L CB 1.029 43.043 42.059 -0.075 0.000 1.168 430 L HN -0.033 nan 8.230 nan 0.000 0.502 431 V N -4.317 115.563 119.914 -0.057 0.000 3.078 431 V HA 0.674 4.146 4.120 -1.081 0.000 0.311 431 V C -2.772 173.311 176.094 -0.017 0.000 1.138 431 V CA -2.122 60.150 62.300 -0.047 0.000 1.007 431 V CB 1.395 33.180 31.823 -0.063 0.000 1.045 431 V HN -0.155 nan 8.190 nan 0.000 0.432 432 P HA 0.348 nan 4.420 nan 0.000 0.272 432 P C -0.088 177.224 177.300 0.019 0.000 1.230 432 P CA 0.006 63.109 63.100 0.005 0.000 0.788 432 P CB 0.352 32.051 31.700 -0.002 0.000 0.949 433 S N 0.747 116.469 115.700 0.037 0.000 2.566 433 S HA 0.001 3.822 4.470 -1.081 0.000 0.280 433 S C 0.386 175.002 174.600 0.026 0.000 1.343 433 S CA 0.249 58.477 58.200 0.047 0.000 1.036 433 S CB -0.476 62.760 63.200 0.059 0.000 0.866 433 S HN 0.753 nan 8.310 nan 0.000 0.526 434 D N 1.169 121.584 120.400 0.026 0.000 2.735 434 D HA -0.111 3.880 4.640 -1.081 0.000 0.235 434 D C -2.243 174.044 176.300 -0.021 0.000 1.175 434 D CA -0.002 54.000 54.000 0.004 0.000 0.683 434 D CB -0.666 40.137 40.800 0.004 0.000 1.008 434 D HN 0.287 nan 8.370 nan 0.000 0.416 435 P HA 0.158 nan 4.420 nan 0.000 0.272 435 P C 0.040 177.281 177.300 -0.098 0.000 1.223 435 P CA -0.396 62.673 63.100 -0.051 0.000 0.784 435 P CB 1.080 32.749 31.700 -0.052 0.000 0.923 436 S N 1.462 117.108 115.700 -0.090 0.000 2.669 436 S HA 0.192 4.013 4.470 -1.081 0.000 0.270 436 S C 1.044 175.579 174.600 -0.109 0.000 1.225 436 S CA -0.286 57.842 58.200 -0.120 0.000 0.991 436 S CB 0.087 63.263 63.200 -0.040 0.000 0.987 436 S HN 0.315 nan 8.310 nan 0.000 0.552 437 Y N 0.386 120.680 120.300 -0.010 0.000 2.114 437 Y HA -0.118 3.783 4.550 -1.082 0.000 0.282 437 Y C 2.721 178.600 175.900 -0.036 0.000 1.165 437 Y CA 1.989 60.077 58.100 -0.020 0.000 1.148 437 Y CB -0.694 37.760 38.460 -0.009 0.000 0.972 437 Y HN 0.869 nan 8.280 nan 0.000 0.504 438 E N 0.012 120.288 120.200 0.127 0.000 2.085 438 E HA -0.229 3.472 4.350 -1.081 0.000 0.194 438 E C 1.632 178.233 176.600 0.002 0.000 0.994 438 E CA 1.454 57.884 56.400 0.050 0.000 0.801 438 E CB -0.026 29.694 29.700 0.034 0.000 0.743 438 E HN 0.430 nan 8.360 nan 0.000 0.453 439 D N -0.056 120.334 120.400 -0.018 0.000 2.092 439 D HA -0.189 3.803 4.640 -1.081 0.000 0.193 439 D C 1.917 178.161 176.300 -0.094 0.000 0.994 439 D CA 1.140 55.106 54.000 -0.056 0.000 0.828 439 D CB -0.148 40.615 40.800 -0.062 0.000 0.963 439 D HN 0.227 nan 8.370 nan 0.000 0.450 440 M N 0.274 119.819 119.600 -0.090 0.000 2.132 440 M HA -0.027 3.805 4.480 -1.081 0.000 0.263 440 M C 2.187 178.415 176.300 -0.120 0.000 1.065 440 M CA 1.103 56.317 55.300 -0.143 0.000 1.122 440 M CB -0.934 31.608 32.600 -0.096 0.000 1.365 440 M HN -0.010 nan 8.290 nan 0.000 0.411 441 R N -0.013 120.461 120.500 -0.043 0.000 2.105 441 R HA -0.207 3.485 4.340 -1.081 0.000 0.239 441 R C 2.180 178.441 176.300 -0.065 0.000 1.135 441 R CA 1.581 57.657 56.100 -0.040 0.000 0.967 441 R CB -0.334 29.961 30.300 -0.007 0.000 0.861 441 R HN 0.307 nan 8.270 nan 0.000 0.442 442 E N 0.893 121.051 120.200 -0.070 0.000 2.051 442 E HA -0.151 3.551 4.350 -1.081 0.000 0.192 442 E C 1.718 178.255 176.600 -0.106 0.000 0.991 442 E CA 1.291 57.646 56.400 -0.076 0.000 0.799 442 E CB -0.031 29.629 29.700 -0.067 0.000 0.748 442 E HN 0.125 nan 8.360 nan 0.000 0.449 443 I N -0.171 120.304 120.570 -0.158 0.000 2.333 443 I HA -0.123 3.398 4.170 -1.081 0.000 0.246 443 I C 2.166 178.154 176.117 -0.214 0.000 1.106 443 I CA 0.750 61.925 61.300 -0.209 0.000 1.411 443 I CB -0.701 37.105 38.000 -0.324 0.000 1.082 443 I HN 0.070 nan 8.210 nan 0.000 0.420 444 V N -0.744 119.034 119.914 -0.226 0.000 2.922 444 V HA -0.076 3.395 4.120 -1.081 0.000 0.242 444 V C 2.401 178.458 176.094 -0.061 0.000 1.094 444 V CA 0.795 62.991 62.300 -0.172 0.000 1.106 444 V CB 0.286 31.969 31.823 -0.233 0.000 0.799 444 V HN 0.368 nan 8.190 nan 0.000 0.474 445 C N -0.267 118.999 119.300 -0.056 0.000 2.507 445 C HA 0.130 3.942 4.460 -1.081 0.000 0.280 445 C C 2.431 177.412 174.990 -0.015 0.000 1.345 445 C CA 0.243 59.262 59.018 0.002 0.000 1.736 445 C CB -0.350 27.384 27.740 -0.011 0.000 2.060 445 C HN 0.411 nan 8.230 nan 0.000 0.498 446 I N 1.057 121.599 120.570 -0.047 0.000 2.522 446 I HA 0.010 3.532 4.170 -1.081 0.000 0.240 446 I C 2.207 178.284 176.117 -0.066 0.000 1.078 446 I CA 1.347 62.614 61.300 -0.054 0.000 1.422 446 I CB -1.464 36.506 38.000 -0.049 0.000 1.188 446 I HN 0.270 nan 8.210 nan 0.000 0.442 447 K N 1.469 121.827 120.400 -0.070 0.000 2.439 447 K HA -0.039 3.633 4.320 -1.081 0.000 0.197 447 K C 0.109 176.666 176.600 -0.072 0.000 1.041 447 K CA 0.124 56.368 56.287 -0.071 0.000 0.970 447 K CB -0.025 32.430 32.500 -0.075 0.000 0.773 447 K HN 0.304 nan 8.250 nan 0.000 0.479 448 K N 1.049 121.407 120.400 -0.069 0.000 3.012 448 K HA -0.189 3.483 4.320 -1.081 0.000 0.259 448 K C -0.289 176.282 176.600 -0.047 0.000 0.989 448 K CA 0.396 56.656 56.287 -0.045 0.000 0.728 448 K CB -2.080 30.384 32.500 -0.061 0.000 1.260 448 K HN 0.208 nan 8.250 nan 0.000 0.480 449 L N 0.555 121.733 121.223 -0.074 0.000 2.466 449 L HA 0.288 3.980 4.340 -1.081 0.000 0.257 449 L C 1.079 177.903 176.870 -0.078 0.000 1.189 449 L CA -0.317 54.475 54.840 -0.080 0.000 0.813 449 L CB 0.388 42.398 42.059 -0.082 0.000 1.118 449 L HN 0.110 nan 8.230 nan 0.000 0.471 450 R N 0.425 120.814 120.500 -0.185 0.000 2.855 450 R HA 0.492 4.184 4.340 -1.081 0.000 0.266 450 R C -2.601 173.328 176.300 -0.619 0.000 1.034 450 R CA -2.263 53.539 56.100 -0.497 0.000 0.944 450 R CB 1.011 30.842 30.300 -0.781 0.000 1.219 450 R HN 0.236 nan 8.270 nan 0.000 0.474 451 P HA 0.017 nan 4.420 nan 0.000 0.268 451 P C -0.202 176.813 177.300 -0.476 0.000 1.205 451 P CA 0.073 62.533 63.100 -1.067 0.000 0.771 451 P CB 0.535 30.976 31.700 -2.098 0.000 0.858 452 S N 2.808 118.407 115.700 -0.169 0.000 2.610 452 S HA 0.449 4.271 4.470 -1.081 0.000 0.273 452 S C -0.462 174.324 174.600 0.311 0.000 1.274 452 S CA -0.675 57.498 58.200 -0.044 0.000 1.023 452 S CB 0.171 63.347 63.200 -0.041 0.000 0.962 452 S HN 0.248 nan 8.310 nan 0.000 0.523 453 F N 1.972 121.949 119.950 0.044 0.000 2.411 453 F HA 0.367 4.248 4.527 -1.077 0.000 0.350 453 F C -1.903 173.654 175.800 -0.405 0.000 1.114 453 F CA -2.530 55.298 58.000 -0.285 0.000 1.135 453 F CB 0.910 39.912 39.000 0.004 0.000 1.120 453 F HN 0.381 nan 8.300 nan 0.000 0.495 454 P HA 0.003 nan 4.420 nan 0.000 0.266 454 P C 0.171 177.337 177.300 -0.223 0.000 1.195 454 P CA 0.021 62.875 63.100 -0.410 0.000 0.768 454 P CB 0.611 31.960 31.700 -0.584 0.000 0.838 455 N N 2.972 121.630 118.700 -0.071 0.000 2.094 455 N HA -0.200 3.892 4.740 -1.081 0.000 0.191 455 N C 1.630 177.177 175.510 0.060 0.000 1.023 455 N CA 1.458 54.518 53.050 0.018 0.000 0.857 455 N CB -0.469 38.027 38.487 0.014 0.000 1.013 455 N HN 0.557 nan 8.380 nan 0.000 0.426 456 R N -0.136 120.390 120.500 0.044 0.000 2.170 456 R HA -0.118 3.574 4.340 -1.081 0.000 0.242 456 R C 1.607 178.045 176.300 0.230 0.000 1.145 456 R CA 1.231 57.396 56.100 0.107 0.000 0.984 456 R CB -0.828 29.526 30.300 0.089 0.000 0.869 456 R HN 0.199 nan 8.270 nan 0.000 0.455 457 W N 1.933 123.234 121.300 0.001 0.000 2.350 457 W HA -0.083 3.934 4.660 -1.072 0.000 0.289 457 W C 2.346 178.860 176.519 -0.009 0.000 1.215 457 W CA 1.272 58.602 57.345 -0.026 0.000 1.236 457 W CB -0.946 28.482 29.460 -0.054 0.000 1.130 457 W HN 0.365 nan 8.180 nan 0.000 0.541 458 S N -1.578 114.267 115.700 0.241 0.000 2.555 458 S HA -0.033 3.788 4.470 -1.081 0.000 0.230 458 S C 1.459 176.117 174.600 0.097 0.000 0.978 458 S CA 0.953 59.245 58.200 0.155 0.000 0.934 458 S CB -0.453 62.832 63.200 0.142 0.000 0.766 458 S HN 0.055 nan 8.310 nan 0.000 0.533 459 S N 1.150 116.906 115.700 0.092 0.000 2.575 459 S HA 0.199 4.021 4.470 -1.081 0.000 0.215 459 S C -0.089 174.533 174.600 0.035 0.000 0.966 459 S CA -0.150 58.084 58.200 0.057 0.000 0.911 459 S CB -0.142 63.091 63.200 0.055 0.000 0.780 459 S HN 0.719 nan 8.310 nan 0.000 0.514 460 D N 0.315 120.732 120.400 0.028 0.000 2.696 460 D HA 0.331 4.322 4.640 -1.081 0.000 0.251 460 D C 0.569 176.846 176.300 -0.038 0.000 1.188 460 D CA -0.336 53.657 54.000 -0.013 0.000 0.876 460 D CB 1.356 42.137 40.800 -0.031 0.000 1.334 460 D HN -0.188 nan 8.370 nan 0.000 0.540 461 E N 2.373 122.549 120.200 -0.040 0.000 2.110 461 E HA -0.161 3.541 4.350 -1.081 0.000 0.193 461 E C 1.565 178.114 176.600 -0.086 0.000 0.988 461 E CA 1.245 57.617 56.400 -0.048 0.000 0.804 461 E CB -0.320 29.358 29.700 -0.037 0.000 0.745 461 E HN 0.574 nan 8.360 nan 0.000 0.458 462 C N -0.328 118.907 119.300 -0.107 0.000 2.432 462 C HA -0.031 3.781 4.460 -1.081 0.000 0.277 462 C C 2.536 177.385 174.990 -0.236 0.000 1.249 462 C CA 0.850 59.779 59.018 -0.148 0.000 1.725 462 C CB -1.204 26.453 27.740 -0.139 0.000 2.028 462 C HN 0.534 nan 8.230 nan 0.000 0.477 463 L N 0.172 121.218 121.223 -0.295 0.000 2.141 463 L HA -0.074 3.618 4.340 -1.081 0.000 0.209 463 L C 2.928 179.536 176.870 -0.437 0.000 1.094 463 L CA 1.310 55.826 54.840 -0.539 0.000 0.763 463 L CB -0.655 41.008 42.059 -0.660 0.000 0.908 463 L HN 0.343 nan 8.230 nan 0.000 0.437 464 R N -0.143 120.240 120.500 -0.194 0.000 2.083 464 R HA -0.214 3.477 4.340 -1.081 0.000 0.237 464 R C 2.338 178.561 176.300 -0.128 0.000 1.137 464 R CA 1.657 57.703 56.100 -0.089 0.000 0.951 464 R CB -0.326 29.961 30.300 -0.021 0.000 0.851 464 R HN 0.446 nan 8.270 nan 0.000 0.434 465 Q N -0.514 119.200 119.800 -0.143 0.000 2.124 465 Q HA -0.112 3.580 4.340 -1.081 0.000 0.202 465 Q C 2.127 178.011 176.000 -0.193 0.000 0.977 465 Q CA 1.122 56.846 55.803 -0.131 0.000 0.850 465 Q CB 0.034 28.707 28.738 -0.107 0.000 0.901 465 Q HN 0.280 nan 8.270 nan 0.000 0.429 466 M N -0.483 118.934 119.600 -0.305 0.000 2.132 466 M HA -0.068 3.764 4.480 -1.081 0.000 0.263 466 M C 2.262 178.308 176.300 -0.422 0.000 1.065 466 M CA 1.507 56.582 55.300 -0.376 0.000 1.122 466 M CB -1.327 30.944 32.600 -0.549 0.000 1.365 466 M HN 0.330 nan 8.290 nan 0.000 0.411 467 G N 0.447 108.934 108.800 -0.523 0.000 2.469 467 G HA2 -0.285 3.027 3.960 -1.081 0.000 0.219 467 G HA3 -0.285 3.027 3.960 -1.081 0.000 0.219 467 G C 1.715 176.491 174.900 -0.206 0.000 1.150 467 G CA 1.400 46.153 45.100 -0.579 0.000 0.763 467 G HN 0.501 nan 8.290 nan 0.000 0.561 468 K N -0.341 119.999 120.400 -0.101 0.000 2.057 468 K HA -0.013 3.658 4.320 -1.081 0.000 0.207 468 K C 2.411 178.961 176.600 -0.084 0.000 1.049 468 K CA 1.056 57.331 56.287 -0.020 0.000 0.931 468 K CB -0.264 32.229 32.500 -0.012 0.000 0.714 468 K HN 0.237 nan 8.250 nan 0.000 0.440 469 L N 1.411 122.556 121.223 -0.130 0.000 2.046 469 L HA -0.116 3.576 4.340 -1.081 0.000 0.208 469 L C 2.212 178.954 176.870 -0.214 0.000 1.077 469 L CA 1.637 56.402 54.840 -0.125 0.000 0.747 469 L CB -0.340 41.656 42.059 -0.104 0.000 0.896 469 L HN 0.294 nan 8.230 nan 0.000 0.432 470 M N -1.609 117.783 119.600 -0.347 0.000 2.065 470 M HA -0.237 3.594 4.480 -1.081 0.000 0.259 470 M C 2.072 177.663 176.300 -1.183 0.000 1.069 470 M CA 2.452 57.322 55.300 -0.717 0.000 1.110 470 M CB -0.771 31.351 32.600 -0.797 0.000 1.328 470 M HN 0.225 nan 8.290 nan 0.000 0.405 471 T N 0.124 114.224 114.554 -0.757 0.000 2.720 471 T HA -0.181 3.521 4.350 -1.081 0.000 0.268 471 T C 1.531 176.056 174.700 -0.291 0.000 1.037 471 T CA 1.584 63.377 62.100 -0.511 0.000 1.144 471 T CB -0.347 68.555 68.868 0.056 0.000 0.864 471 T HN 0.479 nan 8.240 nan 0.000 0.444 472 E N -0.366 119.730 120.200 -0.173 0.000 2.358 472 E HA -0.008 3.694 4.350 -1.081 0.000 0.195 472 E C 2.173 178.770 176.600 -0.005 0.000 1.010 472 E CA 0.318 56.696 56.400 -0.037 0.000 0.856 472 E CB -0.103 29.590 29.700 -0.013 0.000 0.795 472 E HN 0.469 nan 8.360 nan 0.000 0.504 473 C N 0.417 119.672 119.300 -0.074 0.000 2.492 473 C HA -0.046 3.766 4.460 -1.081 0.000 0.279 473 C C 1.664 176.779 174.990 0.209 0.000 1.335 473 C CA 0.059 59.112 59.018 0.058 0.000 1.734 473 C CB -0.842 26.928 27.740 0.051 0.000 2.027 473 C HN 0.717 nan 8.230 nan 0.000 0.496 474 W N 1.621 123.009 121.300 0.145 0.000 3.067 474 W HA 0.716 4.873 4.660 -0.838 0.000 0.417 474 W C 0.355 177.046 176.519 0.287 0.000 1.029 474 W CA -1.554 55.910 57.345 0.198 0.000 1.992 474 W CB -1.442 27.982 29.460 -0.060 0.000 1.122 474 W HN 0.112 nan 8.180 nan 0.000 0.681 475 A N 1.201 124.314 122.820 0.488 0.000 2.520 475 A HA -0.009 3.662 4.320 -1.081 0.000 0.235 475 A C 1.460 179.238 177.584 0.324 0.000 1.065 475 A CA 0.853 53.116 52.037 0.377 0.000 0.764 475 A CB -0.011 19.132 19.000 0.238 0.000 1.002 475 A HN 0.609 nan 8.150 nan 0.000 0.502 476 H N 1.633 120.818 119.070 0.192 0.000 2.352 476 H HA -0.127 3.776 4.556 -1.088 0.000 0.299 476 H C 0.927 176.298 175.328 0.072 0.000 1.097 476 H CA 2.107 58.219 56.048 0.106 0.000 1.311 476 H CB 0.083 29.883 29.762 0.064 0.000 1.377 476 H HN 0.687 nan 8.280 nan 0.000 0.504 477 N N 0.531 119.303 118.700 0.119 0.000 2.406 477 N HA 0.039 4.130 4.740 -1.081 0.000 0.251 477 N C -1.989 173.539 175.510 0.030 0.000 1.069 477 N CA -2.098 50.983 53.050 0.052 0.000 0.947 477 N CB 1.147 39.701 38.487 0.112 0.000 1.111 477 N HN 0.104 nan 8.380 nan 0.000 0.497 478 P HA -0.160 nan 4.420 nan 0.000 0.217 478 P C 0.663 177.974 177.300 0.018 0.000 1.151 478 P CA 1.502 64.600 63.100 -0.004 0.000 0.849 478 P CB 0.164 31.834 31.700 -0.049 0.000 0.787 479 A N -0.954 121.875 122.820 0.015 0.000 2.067 479 A HA -0.095 3.577 4.320 -1.081 0.000 0.219 479 A C 2.137 179.742 177.584 0.034 0.000 1.158 479 A CA 1.651 53.698 52.037 0.017 0.000 0.661 479 A CB -1.176 17.832 19.000 0.013 0.000 0.801 479 A HN 0.170 nan 8.150 nan 0.000 0.452 480 S N -0.294 115.437 115.700 0.053 0.000 2.527 480 S HA 0.074 3.896 4.470 -1.081 0.000 0.222 480 S C 0.894 175.539 174.600 0.075 0.000 0.985 480 S CA -0.163 58.076 58.200 0.065 0.000 0.921 480 S CB -0.028 63.223 63.200 0.084 0.000 0.772 480 S HN 0.572 nan 8.310 nan 0.000 0.529 481 R N 1.287 121.837 120.500 0.084 0.000 2.643 481 R HA 0.259 3.951 4.340 -1.081 0.000 0.270 481 R C -0.090 176.254 176.300 0.073 0.000 1.061 481 R CA -0.079 56.081 56.100 0.100 0.000 1.107 481 R CB 0.222 30.601 30.300 0.131 0.000 0.999 481 R HN 0.251 nan 8.270 nan 0.000 0.460 482 L N 1.509 122.774 121.223 0.071 0.000 2.482 482 L HA 0.065 3.757 4.340 -1.081 0.000 0.273 482 L C 1.127 178.036 176.870 0.064 0.000 1.228 482 L CA 0.035 54.909 54.840 0.057 0.000 0.827 482 L CB 0.250 42.339 42.059 0.050 0.000 1.099 482 L HN 0.747 nan 8.230 nan 0.000 0.494 483 T N -1.413 113.170 114.554 0.049 0.000 2.918 483 T HA 0.423 4.125 4.350 -1.081 0.000 0.283 483 T C 1.007 175.732 174.700 0.042 0.000 1.001 483 T CA -0.282 61.849 62.100 0.052 0.000 1.041 483 T CB 1.702 70.593 68.868 0.038 0.000 1.028 483 T HN 0.638 nan 8.240 nan 0.000 0.511 484 A N 1.236 124.086 122.820 0.050 0.000 1.908 484 A HA -0.011 3.661 4.320 -1.081 0.000 0.218 484 A C 2.120 179.669 177.584 -0.058 0.000 1.181 484 A CA 1.569 53.571 52.037 -0.058 0.000 0.627 484 A CB -1.032 17.892 19.000 -0.126 0.000 0.818 484 A HN 0.839 nan 8.150 nan 0.000 0.445 485 L N -0.260 120.956 121.223 -0.012 0.000 2.012 485 L HA -0.150 3.542 4.340 -1.081 0.000 0.210 485 L C 2.398 179.275 176.870 0.012 0.000 1.073 485 L CA 2.586 57.424 54.840 -0.004 0.000 0.748 485 L CB -0.679 41.388 42.059 0.014 0.000 0.891 485 L HN 0.405 nan 8.230 nan 0.000 0.431 486 R N -0.749 119.763 120.500 0.019 0.000 2.081 486 R HA -0.110 3.582 4.340 -1.081 0.000 0.235 486 R C 2.051 178.370 176.300 0.032 0.000 1.131 486 R CA 2.110 58.225 56.100 0.026 0.000 0.960 486 R CB -1.016 29.300 30.300 0.027 0.000 0.856 486 R HN 0.327 nan 8.270 nan 0.000 0.436 487 V N 1.138 121.069 119.914 0.028 0.000 2.343 487 V HA -0.228 3.243 4.120 -1.081 0.000 0.247 487 V C 2.411 178.543 176.094 0.063 0.000 1.051 487 V CA 2.150 64.478 62.300 0.047 0.000 1.036 487 V CB -0.588 31.271 31.823 0.060 0.000 0.654 487 V HN 0.416 nan 8.190 nan 0.000 0.451 488 K N 0.273 120.688 120.400 0.024 0.000 2.020 488 K HA -0.268 3.403 4.320 -1.081 0.000 0.212 488 K C 2.278 178.991 176.600 0.188 0.000 1.050 488 K CA 1.948 58.275 56.287 0.066 0.000 0.929 488 K CB -0.171 32.307 32.500 -0.038 0.000 0.714 488 K HN 0.388 nan 8.250 nan 0.000 0.443 489 K N -0.411 120.055 120.400 0.109 0.000 2.057 489 K HA -0.099 3.573 4.320 -1.081 0.000 0.207 489 K C 2.160 178.801 176.600 0.069 0.000 1.049 489 K CA 1.861 58.204 56.287 0.093 0.000 0.931 489 K CB -0.141 32.392 32.500 0.055 0.000 0.714 489 K HN 0.253 nan 8.250 nan 0.000 0.440 490 T N 2.104 116.693 114.554 0.059 0.000 2.674 490 T HA -0.101 3.601 4.350 -1.081 0.000 0.265 490 T C 1.911 176.630 174.700 0.032 0.000 1.039 490 T CA 1.066 63.185 62.100 0.033 0.000 1.150 490 T CB -0.214 68.669 68.868 0.024 0.000 0.864 490 T HN 0.104 nan 8.240 nan 0.000 0.427 491 L N 0.767 122.038 121.223 0.080 0.000 2.131 491 L HA -0.091 3.601 4.340 -1.081 0.000 0.210 491 L C 3.010 179.877 176.870 -0.005 0.000 1.092 491 L CA 1.045 55.935 54.840 0.083 0.000 0.759 491 L CB -0.679 41.505 42.059 0.208 0.000 0.903 491 L HN 0.251 nan 8.230 nan 0.000 0.435 492 A N -0.026 122.795 122.820 0.003 0.000 1.877 492 A HA -0.251 3.421 4.320 -1.081 0.000 0.216 492 A C 2.536 180.045 177.584 -0.123 0.000 1.186 492 A CA 2.173 54.099 52.037 -0.185 0.000 0.620 492 A CB -0.593 18.369 19.000 -0.064 0.000 0.822 492 A HN 0.212 nan 8.150 nan 0.000 0.443 493 K N -0.611 119.757 120.400 -0.053 0.000 2.063 493 K HA -0.096 3.576 4.320 -1.081 0.000 0.208 493 K C 2.152 178.717 176.600 -0.058 0.000 1.048 493 K CA 1.859 58.118 56.287 -0.047 0.000 0.928 493 K CB -0.701 31.785 32.500 -0.023 0.000 0.713 493 K HN 0.670 nan 8.250 nan 0.000 0.442 494 M N 0.129 119.694 119.600 -0.058 0.000 2.117 494 M HA -0.115 3.717 4.480 -1.081 0.000 0.262 494 M C 2.471 178.722 176.300 -0.082 0.000 1.065 494 M CA 1.963 57.224 55.300 -0.066 0.000 1.114 494 M CB -0.307 32.254 32.600 -0.065 0.000 1.361 494 M HN 0.216 nan 8.290 nan 0.000 0.408 495 S N 0.318 115.953 115.700 -0.109 0.000 2.353 495 S HA -0.163 3.658 4.470 -1.081 0.000 0.222 495 S C 1.972 176.507 174.600 -0.108 0.000 1.035 495 S CA 1.975 60.098 58.200 -0.129 0.000 1.025 495 S CB -0.499 62.572 63.200 -0.214 0.000 0.902 495 S HN 0.684 nan 8.310 nan 0.000 0.440 496 E N 0.743 120.879 120.200 -0.108 0.000 2.418 496 E HA 0.076 3.778 4.350 -1.081 0.000 0.197 496 E C 1.620 178.183 176.600 -0.061 0.000 1.026 496 E CA 0.939 57.290 56.400 -0.082 0.000 0.862 496 E CB -0.656 28.997 29.700 -0.078 0.000 0.799 496 E HN 0.487 nan 8.360 nan 0.000 0.518 497 S N -0.999 114.665 115.700 -0.060 0.000 2.593 497 S HA 0.135 3.957 4.470 -1.081 0.000 0.217 497 S C 1.642 176.214 174.600 -0.048 0.000 0.966 497 S CA 0.916 59.086 58.200 -0.049 0.000 0.914 497 S CB -0.074 63.098 63.200 -0.047 0.000 0.776 497 S HN 0.741 nan 8.310 nan 0.000 0.523 498 Q N 0.103 119.871 119.800 -0.053 0.000 2.073 498 Q HA 0.342 4.034 4.340 -1.081 0.000 0.215 498 Q C 0.187 176.159 176.000 -0.046 0.000 0.776 498 Q CA 0.304 56.078 55.803 -0.049 0.000 1.008 498 Q CB -0.320 28.384 28.738 -0.056 0.000 1.196 498 Q HN 0.589 nan 8.270 nan 0.000 0.458 499 D N -1.936 118.436 120.400 -0.048 0.000 2.907 499 D HA -0.156 3.836 4.640 -1.081 0.000 0.226 499 D C 0.264 176.535 176.300 -0.048 0.000 1.141 499 D CA 1.164 55.137 54.000 -0.044 0.000 0.779 499 D CB -2.313 38.466 40.800 -0.035 0.000 1.095 499 D HN 1.047 nan 8.370 nan 0.000 0.430 500 I N 0.000 120.533 120.570 -0.061 0.000 2.984 500 I HA 0.000 3.522 4.170 -1.081 0.000 0.288 500 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 500 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 500 I HN 0.000 nan 8.210 nan 0.000 0.494