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 1mkd_1_G DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 184 E N 2.768 122.962 120.200 -0.010 0.000 2.004 184 E HA -0.128 4.222 4.350 0.000 0.000 0.193 184 E C 1.879 178.472 176.600 -0.012 0.000 0.985 184 E CA 2.156 58.550 56.400 -0.010 0.000 0.832 184 E CB -0.172 29.521 29.700 -0.012 0.000 0.787 184 E HN 0.615 nan 8.360 nan 0.000 0.466 185 Q N 0.560 120.352 119.800 -0.014 0.000 2.472 185 Q HA 0.087 4.427 4.340 0.000 0.000 0.208 185 Q C 1.531 177.522 176.000 -0.015 0.000 0.958 185 Q CA 1.058 56.851 55.803 -0.017 0.000 0.932 185 Q CB -0.265 28.460 28.738 -0.021 0.000 1.007 185 Q HN 0.477 nan 8.270 nan 0.000 0.508 186 E N 0.865 121.057 120.200 -0.012 0.000 2.338 186 E HA -0.148 4.202 4.350 0.000 0.000 0.197 186 E C 0.759 177.356 176.600 -0.006 0.000 1.007 186 E CA 0.883 57.277 56.400 -0.010 0.000 0.849 186 E CB 0.095 29.789 29.700 -0.009 0.000 0.774 186 E HN 0.475 nan 8.360 nan 0.000 0.506 187 D N -0.191 120.206 120.400 -0.006 0.000 2.183 187 D HA -0.074 4.566 4.640 0.000 0.000 0.205 187 D C 2.044 178.342 176.300 -0.004 0.000 0.962 187 D CA 0.646 54.645 54.000 -0.003 0.000 0.849 187 D CB 0.179 40.977 40.800 -0.003 0.000 0.978 187 D HN 0.063 nan 8.370 nan 0.000 0.488 188 V N 1.718 121.627 119.914 -0.009 0.000 2.358 188 V HA -0.204 3.917 4.120 0.000 0.000 0.246 188 V C 2.595 178.683 176.094 -0.011 0.000 1.047 188 V CA 0.988 63.280 62.300 -0.013 0.000 1.035 188 V CB -0.551 31.259 31.823 -0.022 0.000 0.658 188 V HN 0.089 nan 8.190 nan 0.000 0.452 189 L N 1.121 122.338 121.223 -0.011 0.000 1.989 189 L HA -0.148 4.192 4.340 0.000 0.000 0.211 189 L C 2.482 179.353 176.870 0.002 0.000 1.071 189 L CA 2.441 57.276 54.840 -0.008 0.000 0.749 189 L CB -0.739 41.315 42.059 -0.009 0.000 0.890 189 L HN 0.216 nan 8.230 nan 0.000 0.431 190 A N -0.825 121.998 122.820 0.005 0.000 2.019 190 A HA -0.253 4.067 4.320 0.000 0.000 0.219 190 A C 2.441 180.034 177.584 0.014 0.000 1.164 190 A CA 1.934 53.979 52.037 0.013 0.000 0.644 190 A CB -0.649 18.360 19.000 0.014 0.000 0.805 190 A HN 0.555 nan 8.150 nan 0.000 0.449 191 K N -0.576 119.829 120.400 0.009 0.000 2.167 191 K HA -0.107 4.213 4.320 0.000 0.000 0.203 191 K C 1.631 178.239 176.600 0.014 0.000 1.052 191 K CA 1.115 57.409 56.287 0.010 0.000 0.956 191 K CB -0.052 32.451 32.500 0.005 0.000 0.735 191 K HN 0.373 nan 8.250 nan 0.000 0.451 192 E N 1.104 121.310 120.200 0.010 0.000 2.047 192 E HA -0.143 4.207 4.350 0.000 0.000 0.191 192 E C 1.998 178.612 176.600 0.024 0.000 0.987 192 E CA 0.844 57.254 56.400 0.016 0.000 0.799 192 E CB -0.175 29.530 29.700 0.009 0.000 0.752 192 E HN 0.352 nan 8.360 nan 0.000 0.449 193 L N 1.265 122.500 121.223 0.020 0.000 2.549 193 L HA -0.131 4.209 4.340 0.000 0.000 0.230 193 L C 1.952 178.840 176.870 0.031 0.000 1.162 193 L CA 0.644 55.498 54.840 0.023 0.000 0.834 193 L CB -0.368 41.704 42.059 0.022 0.000 0.947 193 L HN 0.093 nan 8.230 nan 0.000 0.452 194 E N -0.150 120.069 120.200 0.032 0.000 2.347 194 E HA -0.138 4.212 4.350 0.000 0.000 0.196 194 E C 0.572 177.200 176.600 0.048 0.000 1.008 194 E CA 0.582 57.004 56.400 0.037 0.000 0.852 194 E CB 0.080 29.799 29.700 0.031 0.000 0.783 194 E HN 0.510 nan 8.360 nan 0.000 0.505 195 D N 0.702 121.131 120.400 0.049 0.000 2.395 195 D HA -0.013 4.627 4.640 0.000 0.000 0.226 195 D C 1.447 177.792 176.300 0.075 0.000 1.146 195 D CA 0.049 54.085 54.000 0.061 0.000 0.830 195 D CB 0.810 41.643 40.800 0.055 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.336 121.296 119.914 0.078 0.000 2.568 196 V HA -0.226 3.895 4.120 0.000 0.000 0.253 196 V C 1.193 177.410 176.094 0.205 0.000 1.072 196 V CA 1.626 63.986 62.300 0.100 0.000 1.084 196 V CB -0.155 31.702 31.823 0.057 0.000 0.676 196 V HN 0.173 nan 8.190 nan 0.000 0.469 197 N N -0.106 118.706 118.700 0.186 0.000 2.336 197 N HA 0.103 4.843 4.740 0.000 0.000 0.189 197 N C 0.263 175.856 175.510 0.139 0.000 1.113 197 N CA 0.261 53.418 53.050 0.179 0.000 0.858 197 N CB 0.182 38.748 38.487 0.133 0.000 0.970 197 N HN 0.560 nan 8.380 nan 0.000 0.471 198 K N -0.298 120.185 120.400 0.139 0.000 2.138 198 K HA 0.110 4.430 4.320 0.000 0.000 0.263 198 K C 0.517 177.241 176.600 0.207 0.000 0.965 198 K CA -0.771 55.608 56.287 0.153 0.000 0.868 198 K CB 1.835 34.401 32.500 0.110 0.000 1.083 198 K HN 0.038 nan 8.250 nan 0.000 0.443 199 W N 2.650 123.951 121.300 0.003 0.000 2.311 199 W HA -0.153 4.507 4.660 0.000 0.000 0.326 199 W C 1.107 177.617 176.519 -0.014 0.000 1.239 199 W CA 1.880 59.218 57.345 -0.013 0.000 1.258 199 W CB 0.015 29.453 29.460 -0.037 0.000 1.165 199 W HN 0.811 nan 8.180 nan 0.000 0.466 200 G N 1.534 110.369 108.800 0.057 0.000 3.340 200 G HA2 0.089 4.049 3.960 0.000 0.000 0.240 200 G HA3 0.089 4.049 3.960 0.000 0.000 0.240 200 G C -0.048 174.807 174.900 -0.076 0.000 1.327 200 G CA -0.492 44.561 45.100 -0.079 0.000 1.170 200 G HN 0.126 nan 8.290 nan 0.000 0.520 201 L N 0.769 121.948 121.223 -0.074 0.000 2.628 201 L HA -0.029 4.311 4.340 0.000 0.000 0.292 201 L C 0.456 177.296 176.870 -0.050 0.000 1.250 201 L CA 0.010 54.830 54.840 -0.033 0.000 0.892 201 L CB 0.198 42.234 42.059 -0.039 0.000 1.138 201 L HN 0.256 nan 8.230 nan 0.000 0.502 202 H N 5.244 124.292 119.070 -0.036 0.000 2.982 202 H HA 0.068 4.624 4.556 0.000 0.000 0.261 202 H C 0.927 176.213 175.328 -0.069 0.000 1.603 202 H CA 0.508 56.537 56.048 -0.031 0.000 1.398 202 H CB 0.730 30.492 29.762 -0.000 0.000 1.693 202 H HN 0.736 nan 8.280 nan 0.000 0.535 203 V N 5.222 125.095 119.914 -0.068 0.000 2.490 203 V HA -0.244 3.876 4.120 0.000 0.000 0.250 203 V C 1.443 177.465 176.094 -0.120 0.000 1.061 203 V CA 1.679 63.888 62.300 -0.151 0.000 1.064 203 V CB -0.596 31.044 31.823 -0.304 0.000 0.670 203 V HN 0.478 nan 8.190 nan 0.000 0.461 204 F N 0.483 120.492 119.950 0.098 0.000 2.171 204 F HA -0.051 4.476 4.527 0.000 0.000 0.300 204 F C 2.604 178.419 175.800 0.024 0.000 1.090 204 F CA 2.084 60.104 58.000 0.033 0.000 1.293 204 F CB -0.605 38.415 39.000 0.033 0.000 1.013 204 F HN 0.068 nan 8.300 nan 0.000 0.486 205 R N 0.627 121.251 120.500 0.207 0.000 2.066 205 R HA -0.094 4.246 4.340 0.000 0.000 0.232 205 R C 2.256 178.549 176.300 -0.011 0.000 1.131 205 R CA 1.352 57.411 56.100 -0.067 0.000 0.955 205 R CB -0.458 29.669 30.300 -0.289 0.000 0.851 205 R HN 0.237 nan 8.270 nan 0.000 0.432 206 I N 0.709 121.290 120.570 0.018 0.000 2.335 206 I HA -0.286 3.884 4.170 0.000 0.000 0.251 206 I C 2.440 178.547 176.117 -0.017 0.000 1.129 206 I CA 1.201 62.497 61.300 -0.006 0.000 1.402 206 I CB -0.394 37.600 38.000 -0.009 0.000 1.069 206 I HN 0.309 nan 8.210 nan 0.000 0.424 207 A N 0.606 123.419 122.820 -0.011 0.000 1.902 207 A HA -0.217 4.103 4.320 0.000 0.000 0.217 207 A C 2.224 179.802 177.584 -0.010 0.000 1.181 207 A CA 1.694 53.720 52.037 -0.018 0.000 0.623 207 A CB -0.461 18.536 19.000 -0.005 0.000 0.818 207 A HN 0.452 nan 8.150 nan 0.000 0.443 208 E N -0.093 120.105 120.200 -0.003 0.000 2.028 208 E HA -0.062 4.288 4.350 0.000 0.000 0.190 208 E C 1.820 178.407 176.600 -0.022 0.000 0.984 208 E CA 0.991 57.383 56.400 -0.015 0.000 0.800 208 E CB -0.332 29.354 29.700 -0.023 0.000 0.758 208 E HN 0.577 nan 8.360 nan 0.000 0.448 209 L N 1.328 122.536 121.223 -0.026 0.000 2.447 209 L HA -0.132 4.208 4.340 0.000 0.000 0.225 209 L C 2.109 178.965 176.870 -0.023 0.000 1.148 209 L CA 0.951 55.775 54.840 -0.026 0.000 0.808 209 L CB -0.423 41.620 42.059 -0.028 0.000 0.928 209 L HN 0.160 nan 8.230 nan 0.000 0.448 210 S N -1.564 114.122 115.700 -0.023 0.000 2.578 210 S HA 0.283 4.754 4.470 0.000 0.000 0.231 210 S C 1.268 175.852 174.600 -0.025 0.000 0.994 210 S CA 0.160 58.345 58.200 -0.025 0.000 0.956 210 S CB 0.716 63.899 63.200 -0.028 0.000 0.870 210 S HN 0.428 nan 8.310 nan 0.000 0.494 211 G N 2.219 111.006 108.800 -0.022 0.000 2.295 211 G HA2 -0.345 3.615 3.960 0.000 0.000 0.287 211 G HA3 -0.345 3.615 3.960 0.000 0.000 0.287 211 G C 0.189 175.077 174.900 -0.020 0.000 1.055 211 G CA 0.152 45.240 45.100 -0.021 0.000 0.922 211 G HN 1.165 nan 8.290 nan 0.000 0.503 212 N N -1.506 117.182 118.700 -0.020 0.000 2.771 212 N HA -0.180 4.560 4.740 0.000 0.000 0.249 212 N C 0.679 176.172 175.510 -0.029 0.000 1.069 212 N CA 1.418 54.456 53.050 -0.021 0.000 0.688 212 N CB -0.352 38.128 38.487 -0.011 0.000 0.928 212 N HN 0.638 nan 8.380 nan 0.000 0.551 213 R N -0.266 120.212 120.500 -0.037 0.000 2.688 213 R HA 0.228 4.568 4.340 0.000 0.000 0.396 213 R C -1.865 174.402 176.300 -0.055 0.000 1.081 213 R CA -0.675 55.397 56.100 -0.045 0.000 1.093 213 R CB 0.688 30.963 30.300 -0.041 0.000 1.338 213 R HN 0.348 nan 8.270 nan 0.000 0.613 214 P HA -0.168 nan 4.420 nan 0.000 0.217 214 P C 1.415 178.662 177.300 -0.089 0.000 1.150 214 P CA 0.673 63.726 63.100 -0.078 0.000 0.832 214 P CB 0.436 32.074 31.700 -0.102 0.000 0.787 215 L N 0.249 121.403 121.223 -0.115 0.000 1.994 215 L HA -0.094 4.246 4.340 0.000 0.000 0.208 215 L C 2.365 179.193 176.870 -0.069 0.000 1.071 215 L CA 2.392 57.160 54.840 -0.120 0.000 0.745 215 L CB -1.782 40.173 42.059 -0.172 0.000 0.892 215 L HN -0.074 nan 8.230 nan 0.000 0.431 216 T N -0.944 113.573 114.554 -0.061 0.000 2.652 216 T HA -0.189 4.161 4.350 0.000 0.000 0.267 216 T C 1.966 176.658 174.700 -0.014 0.000 1.039 216 T CA 1.833 63.906 62.100 -0.045 0.000 1.153 216 T CB -0.528 68.307 68.868 -0.056 0.000 0.863 216 T HN 0.203 nan 8.240 nan 0.000 0.428 217 V N 1.389 121.293 119.914 -0.018 0.000 2.255 217 V HA -0.155 3.965 4.120 0.000 0.000 0.247 217 V C 2.427 178.544 176.094 0.039 0.000 1.051 217 V CA 1.645 63.953 62.300 0.014 0.000 1.018 217 V CB -0.630 31.189 31.823 -0.007 0.000 0.641 217 V HN 0.475 nan 8.190 nan 0.000 0.445 218 I N -1.096 119.474 120.570 -0.002 0.000 2.315 218 I HA -0.243 3.927 4.170 0.000 0.000 0.248 218 I C 2.582 178.703 176.117 0.007 0.000 1.117 218 I CA 1.264 62.557 61.300 -0.012 0.000 1.404 218 I CB -0.342 37.630 38.000 -0.046 0.000 1.071 218 I HN 0.271 nan 8.210 nan 0.000 0.419 219 M N -0.157 119.455 119.600 0.021 0.000 2.086 219 M HA -0.249 4.231 4.480 0.000 0.000 0.261 219 M C 2.477 178.827 176.300 0.083 0.000 1.067 219 M CA 1.827 57.165 55.300 0.064 0.000 1.116 219 M CB -1.478 31.119 32.600 -0.005 0.000 1.348 219 M HN 0.371 nan 8.290 nan 0.000 0.407 220 H N 0.281 119.318 119.070 -0.055 0.000 2.319 220 H HA -0.143 4.413 4.556 0.000 0.000 0.299 220 H C 1.678 177.039 175.328 0.055 0.000 1.092 220 H CA 2.552 58.577 56.048 -0.039 0.000 1.302 220 H CB 0.080 29.810 29.762 -0.052 0.000 1.373 220 H HN 0.433 nan 8.280 nan 0.000 0.497 221 T N -0.554 113.990 114.554 -0.016 0.000 2.833 221 T HA -0.076 4.274 4.350 0.000 0.000 0.269 221 T C 2.305 176.959 174.700 -0.076 0.000 1.054 221 T CA 1.319 63.381 62.100 -0.062 0.000 1.135 221 T CB -0.425 68.446 68.868 0.005 0.000 0.869 221 T HN 0.305 nan 8.240 nan 0.000 0.466 222 I N -0.485 120.051 120.570 -0.056 0.000 2.439 222 I HA 0.018 4.188 4.170 0.000 0.000 0.251 222 I C 2.070 178.184 176.117 -0.006 0.000 1.139 222 I CA 0.958 62.161 61.300 -0.162 0.000 1.438 222 I CB -0.328 37.511 38.000 -0.269 0.000 1.085 222 I HN 0.087 nan 8.210 nan 0.000 0.427 223 F N 1.100 120.975 119.950 -0.126 0.000 2.146 223 F HA -0.198 4.329 4.527 0.000 0.000 0.298 223 F C 2.707 178.451 175.800 -0.094 0.000 1.096 223 F CA 1.237 59.197 58.000 -0.067 0.000 1.275 223 F CB -0.538 38.431 39.000 -0.052 0.000 1.008 223 F HN 0.059 nan 8.300 nan 0.000 0.480 224 Q N 0.151 119.946 119.800 -0.008 0.000 1.993 224 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 224 Q C 2.236 178.226 176.000 -0.017 0.000 0.984 224 Q CA 1.759 57.524 55.803 -0.063 0.000 0.837 224 Q CB -0.873 27.775 28.738 -0.150 0.000 0.902 224 Q HN 0.373 nan 8.270 nan 0.000 0.423 225 E N 0.983 121.171 120.200 -0.019 0.000 2.114 225 E HA -0.196 4.154 4.350 0.000 0.000 0.199 225 E C 1.494 178.117 176.600 0.039 0.000 1.008 225 E CA 1.525 57.934 56.400 0.017 0.000 0.810 225 E CB -0.022 29.688 29.700 0.016 0.000 0.739 225 E HN 0.185 nan 8.360 nan 0.000 0.456 226 R N -0.311 120.201 120.500 0.019 0.000 2.317 226 R HA 0.059 4.400 4.340 0.000 0.000 0.208 226 R C 0.103 176.398 176.300 -0.008 0.000 0.914 226 R CA 0.636 56.747 56.100 0.018 0.000 1.060 226 R CB 0.146 30.445 30.300 -0.003 0.000 1.015 226 R HN 0.150 nan 8.270 nan 0.000 0.498 227 D N 0.085 120.483 120.400 -0.002 0.000 2.837 227 D HA -0.195 4.445 4.640 0.000 0.000 0.230 227 D C 0.443 176.738 176.300 -0.008 0.000 1.152 227 D CA 0.475 54.474 54.000 -0.002 0.000 0.736 227 D CB -0.937 39.856 40.800 -0.012 0.000 1.084 227 D HN 0.265 nan 8.370 nan 0.000 0.429 228 L N -0.531 120.691 121.223 -0.002 0.000 2.156 228 L HA -0.072 4.268 4.340 0.000 0.000 0.208 228 L C 2.572 179.561 176.870 0.198 0.000 1.095 228 L CA 0.586 55.457 54.840 0.052 0.000 0.770 228 L CB -0.291 41.638 42.059 -0.217 0.000 0.914 228 L HN 0.274 nan 8.230 nan 0.000 0.439 229 L N 0.009 121.361 121.223 0.215 0.000 2.012 229 L HA -0.278 4.062 4.340 0.000 0.000 0.210 229 L C 2.740 179.687 176.870 0.127 0.000 1.073 229 L CA 1.583 56.554 54.840 0.218 0.000 0.748 229 L CB -0.432 41.728 42.059 0.167 0.000 0.891 229 L HN 0.254 nan 8.230 nan 0.000 0.431 230 K N -0.450 119.986 120.400 0.060 0.000 1.984 230 K HA -0.147 4.173 4.320 0.000 0.000 0.209 230 K C 2.020 178.593 176.600 -0.046 0.000 1.046 230 K CA 1.882 58.176 56.287 0.011 0.000 0.934 230 K CB -0.142 32.353 32.500 -0.009 0.000 0.717 230 K HN 0.162 nan 8.250 nan 0.000 0.438 231 T N 0.391 114.860 114.554 -0.141 0.000 2.760 231 T HA -0.170 4.180 4.350 0.000 0.000 0.269 231 T C 0.888 175.254 174.700 -0.556 0.000 1.047 231 T CA 1.475 63.340 62.100 -0.392 0.000 1.139 231 T CB -0.187 68.326 68.868 -0.592 0.000 0.855 231 T HN 0.184 nan 8.240 nan 0.000 0.471 232 F N 0.213 120.194 119.950 0.051 0.000 2.683 232 F HA 0.381 4.908 4.527 0.000 0.000 0.306 232 F C 0.339 176.178 175.800 0.065 0.000 1.102 232 F CA -0.901 57.139 58.000 0.067 0.000 1.244 232 F CB 0.310 39.371 39.000 0.101 0.000 1.029 232 F HN -0.243 nan 8.300 nan 0.000 0.545 233 K N 1.304 121.795 120.400 0.152 0.000 3.451 233 K HA -0.198 4.122 4.320 0.000 0.000 0.273 233 K C -0.472 176.201 176.600 0.122 0.000 0.944 233 K CA 0.566 56.919 56.287 0.111 0.000 0.734 233 K CB -2.126 30.425 32.500 0.086 0.000 1.437 233 K HN 0.424 nan 8.250 nan 0.000 0.454 234 I N 1.397 122.052 120.570 0.142 0.000 2.312 234 I HA 0.140 4.310 4.170 0.000 0.000 0.291 234 I C -1.815 174.344 176.117 0.069 0.000 1.031 234 I CA -2.338 59.023 61.300 0.102 0.000 1.293 234 I CB 0.860 38.945 38.000 0.141 0.000 1.403 234 I HN -0.136 nan 8.210 nan 0.000 0.484 235 P HA 0.024 nan 4.420 nan 0.000 0.265 235 P C 1.102 178.420 177.300 0.031 0.000 1.222 235 P CA -0.072 63.047 63.100 0.032 0.000 0.767 235 P CB 0.757 32.468 31.700 0.018 0.000 0.801 236 V N 4.021 123.966 119.914 0.051 0.000 2.317 236 V HA -0.315 3.805 4.120 0.000 0.000 0.251 236 V C 2.021 178.129 176.094 0.024 0.000 1.065 236 V CA 2.463 64.802 62.300 0.065 0.000 1.049 236 V CB -1.043 30.835 31.823 0.092 0.000 0.651 236 V HN 0.641 nan 8.190 nan 0.000 0.450 237 D N -0.746 119.661 120.400 0.011 0.000 2.144 237 D HA -0.189 4.451 4.640 0.000 0.000 0.199 237 D C 1.924 178.223 176.300 -0.003 0.000 0.984 237 D CA 1.842 55.839 54.000 -0.004 0.000 0.834 237 D CB -0.492 40.308 40.800 0.001 0.000 0.955 237 D HN 0.445 nan 8.370 nan 0.000 0.465 238 T N 1.523 116.077 114.554 0.000 0.000 2.737 238 T HA -0.069 4.281 4.350 0.000 0.000 0.265 238 T C 2.045 176.742 174.700 -0.005 0.000 1.038 238 T CA 0.302 62.400 62.100 -0.003 0.000 1.144 238 T CB -0.324 68.531 68.868 -0.022 0.000 0.866 238 T HN 0.129 nan 8.240 nan 0.000 0.434 239 L N 0.257 121.461 121.223 -0.032 0.000 1.989 239 L HA -0.143 4.197 4.340 0.000 0.000 0.211 239 L C 2.308 179.165 176.870 -0.023 0.000 1.071 239 L CA 1.652 56.451 54.840 -0.068 0.000 0.749 239 L CB -0.348 41.651 42.059 -0.100 0.000 0.890 239 L HN 0.229 nan 8.230 nan 0.000 0.431 240 I N -0.379 120.171 120.570 -0.032 0.000 2.286 240 I HA -0.269 3.901 4.170 0.000 0.000 0.248 240 I C 2.482 178.583 176.117 -0.026 0.000 1.115 240 I CA 1.501 62.769 61.300 -0.055 0.000 1.392 240 I CB -0.742 37.198 38.000 -0.101 0.000 1.065 240 I HN 0.214 nan 8.210 nan 0.000 0.418 241 T N -0.577 113.978 114.554 0.001 0.000 2.746 241 T HA -0.253 4.098 4.350 0.000 0.000 0.267 241 T C 1.834 176.553 174.700 0.032 0.000 1.039 241 T CA 1.738 63.847 62.100 0.016 0.000 1.142 241 T CB -0.490 68.396 68.868 0.031 0.000 0.866 241 T HN 0.333 nan 8.240 nan 0.000 0.444 242 Y N 1.788 122.060 120.300 -0.047 0.000 2.133 242 Y HA -0.030 4.520 4.550 0.000 0.000 0.287 242 Y C 2.077 177.966 175.900 -0.020 0.000 1.134 242 Y CA 1.030 59.109 58.100 -0.035 0.000 1.133 242 Y CB -0.637 37.783 38.460 -0.068 0.000 0.987 242 Y HN 0.087 nan 8.280 nan 0.000 0.502 243 L N -0.645 120.532 121.223 -0.078 0.000 2.043 243 L HA -0.336 4.004 4.340 0.000 0.000 0.212 243 L C 2.530 179.315 176.870 -0.141 0.000 1.075 243 L CA 1.469 56.232 54.840 -0.129 0.000 0.752 243 L CB -0.642 41.383 42.059 -0.056 0.000 0.891 243 L HN 0.347 nan 8.230 nan 0.000 0.432 244 M N -0.742 118.800 119.600 -0.097 0.000 2.086 244 M HA -0.165 4.315 4.480 0.000 0.000 0.261 244 M C 2.406 178.674 176.300 -0.054 0.000 1.067 244 M CA 2.083 57.346 55.300 -0.062 0.000 1.116 244 M CB -1.441 31.134 32.600 -0.042 0.000 1.348 244 M HN 0.274 nan 8.290 nan 0.000 0.407 245 T N 1.442 115.944 114.554 -0.087 0.000 2.708 245 T HA -0.136 4.215 4.350 0.000 0.000 0.266 245 T C 1.856 176.555 174.700 -0.001 0.000 1.037 245 T CA 1.224 63.310 62.100 -0.024 0.000 1.146 245 T CB -0.501 68.323 68.868 -0.073 0.000 0.865 245 T HN 0.218 nan 8.240 nan 0.000 0.435 246 L N 1.494 122.550 121.223 -0.279 0.000 1.970 246 L HA -0.088 4.252 4.340 0.000 0.000 0.212 246 L C 2.503 179.418 176.870 0.075 0.000 1.071 246 L CA 2.104 56.799 54.840 -0.242 0.000 0.751 246 L CB -0.791 41.007 42.059 -0.434 0.000 0.889 246 L HN 0.270 nan 8.230 nan 0.000 0.432 247 E N -0.854 119.385 120.200 0.065 0.000 2.118 247 E HA -0.271 4.079 4.350 0.000 0.000 0.195 247 E C 1.760 178.468 176.600 0.179 0.000 0.992 247 E CA 1.603 58.092 56.400 0.149 0.000 0.804 247 E CB -0.119 29.590 29.700 0.014 0.000 0.741 247 E HN 0.566 nan 8.360 nan 0.000 0.458 248 D N -0.560 119.908 120.400 0.113 0.000 2.218 248 D HA -0.135 4.505 4.640 0.000 0.000 0.204 248 D C 1.118 177.431 176.300 0.021 0.000 0.976 248 D CA 1.003 55.036 54.000 0.055 0.000 0.853 248 D CB -0.185 40.617 40.800 0.004 0.000 0.939 248 D HN 0.394 nan 8.370 nan 0.000 0.481 249 H N -1.628 117.463 119.070 0.036 0.000 2.547 249 H HA 0.095 4.651 4.556 0.000 0.000 0.266 249 H C -0.341 175.000 175.328 0.022 0.000 0.988 249 H CA 0.086 56.142 56.048 0.013 0.000 1.147 249 H CB -0.230 29.485 29.762 -0.078 0.000 1.365 249 H HN 0.127 nan 8.280 nan 0.000 0.589 250 Y N 0.967 121.355 120.300 0.147 0.000 2.327 250 Y HA 0.114 4.664 4.550 0.000 0.000 0.336 250 Y C 0.524 176.551 175.900 0.213 0.000 1.035 250 Y CA -0.571 57.604 58.100 0.125 0.000 1.165 250 Y CB 0.336 38.816 38.460 0.034 0.000 1.181 250 Y HN 0.268 nan 8.280 nan 0.000 0.494 251 H N 2.247 121.421 119.070 0.174 0.000 2.964 251 H HA 0.076 4.632 4.556 0.000 0.000 0.328 251 H C 0.558 175.951 175.328 0.109 0.000 1.030 251 H CA 0.052 56.171 56.048 0.118 0.000 1.445 251 H CB 1.144 30.978 29.762 0.120 0.000 1.449 251 H HN 0.958 nan 8.280 nan 0.000 0.581 252 A N 3.292 126.217 122.820 0.175 0.000 1.970 252 A HA -0.153 4.167 4.320 0.000 0.000 0.216 252 A C 1.643 179.287 177.584 0.100 0.000 1.170 252 A CA 1.109 53.211 52.037 0.108 0.000 0.645 252 A CB -0.043 18.991 19.000 0.056 0.000 0.816 252 A HN 0.847 nan 8.150 nan 0.000 0.447 253 D N -0.332 120.134 120.400 0.109 0.000 2.323 253 D HA 0.094 4.734 4.640 0.000 0.000 0.239 253 D C -0.166 176.206 176.300 0.121 0.000 1.129 253 D CA 0.062 54.118 54.000 0.093 0.000 0.865 253 D CB -0.359 40.483 40.800 0.070 0.000 0.913 253 D HN 0.093 nan 8.370 nan 0.000 0.517 254 V N 1.187 121.193 119.914 0.152 0.000 2.347 254 V HA 0.446 4.567 4.120 0.000 0.000 0.280 254 V C 1.466 177.623 176.094 0.105 0.000 1.021 254 V CA -0.382 62.005 62.300 0.144 0.000 0.847 254 V CB 0.947 32.877 31.823 0.178 0.000 0.990 254 V HN 0.201 nan 8.190 nan 0.000 0.444 255 A N 4.269 127.139 122.820 0.084 0.000 1.908 255 A HA -0.210 4.111 4.320 0.000 0.000 0.218 255 A C 1.775 179.417 177.584 0.098 0.000 1.181 255 A CA 2.272 54.351 52.037 0.070 0.000 0.627 255 A CB -0.336 18.688 19.000 0.040 0.000 0.818 255 A HN 0.917 nan 8.150 nan 0.000 0.445 256 Y N -1.323 118.923 120.300 -0.089 0.000 2.569 256 Y HA 0.214 4.765 4.550 0.000 0.000 0.278 256 Y C 0.671 176.387 175.900 -0.307 0.000 1.130 256 Y CA 0.312 58.294 58.100 -0.196 0.000 1.280 256 Y CB 0.248 38.432 38.460 -0.460 0.000 1.379 256 Y HN 0.352 nan 8.280 nan 0.000 0.508 257 H N 2.296 121.345 119.070 -0.035 0.000 3.195 257 H HA 0.190 4.746 4.556 0.000 0.000 0.241 257 H C -0.812 174.522 175.328 0.010 0.000 1.823 257 H CA 0.105 56.053 56.048 -0.166 0.000 1.466 257 H CB -0.953 28.454 29.762 -0.591 0.000 1.819 257 H HN 0.411 nan 8.280 nan 0.000 0.575 258 N N -0.657 118.088 118.700 0.075 0.000 3.229 258 N HA 0.047 4.787 4.740 0.000 0.000 0.315 258 N C 0.904 176.270 175.510 -0.240 0.000 1.520 258 N CA -0.977 52.142 53.050 0.116 0.000 0.769 258 N CB 0.359 38.894 38.487 0.081 0.000 1.766 258 N HN 0.149 nan 8.380 nan 0.000 0.618 259 N N 0.155 118.659 118.700 -0.326 0.000 2.348 259 N HA -0.141 4.599 4.740 0.000 0.000 0.185 259 N C 1.067 176.353 175.510 -0.373 0.000 1.019 259 N CA 1.226 53.922 53.050 -0.590 0.000 0.880 259 N CB -0.397 37.922 38.487 -0.279 0.000 0.965 259 N HN 0.670 nan 8.380 nan 0.000 0.437 260 I N 0.385 120.841 120.570 -0.191 0.000 2.286 260 I HA -0.201 3.969 4.170 0.000 0.000 0.245 260 I C 2.656 178.723 176.117 -0.084 0.000 1.104 260 I CA 1.200 62.424 61.300 -0.127 0.000 1.397 260 I CB -0.555 37.399 38.000 -0.077 0.000 1.072 260 I HN 0.149 nan 8.210 nan 0.000 0.417 261 H N 1.755 120.700 119.070 -0.207 0.000 2.319 261 H HA -0.151 4.405 4.556 0.000 0.000 0.299 261 H C 2.176 177.304 175.328 -0.334 0.000 1.092 261 H CA 1.857 57.641 56.048 -0.441 0.000 1.302 261 H CB -0.187 29.190 29.762 -0.643 0.000 1.373 261 H HN 0.259 nan 8.280 nan 0.000 0.497 262 A N 1.139 123.646 122.820 -0.522 0.000 1.892 262 A HA -0.166 4.154 4.320 0.000 0.000 0.218 262 A C 2.709 180.077 177.584 -0.359 0.000 1.188 262 A CA 2.393 54.132 52.037 -0.497 0.000 0.631 262 A CB -1.583 16.922 19.000 -0.824 0.000 0.822 262 A HN 0.677 nan 8.150 nan 0.000 0.447 263 A N -0.368 122.254 122.820 -0.329 0.000 1.940 263 A HA -0.219 4.101 4.320 0.000 0.000 0.219 263 A C 1.866 179.319 177.584 -0.217 0.000 1.176 263 A CA 2.302 54.203 52.037 -0.225 0.000 0.631 263 A CB -0.686 18.198 19.000 -0.193 0.000 0.814 263 A HN 0.570 nan 8.150 nan 0.000 0.446 264 D N -0.481 119.759 120.400 -0.267 0.000 2.097 264 D HA -0.107 4.533 4.640 0.000 0.000 0.197 264 D C 1.812 177.917 176.300 -0.324 0.000 0.984 264 D CA 1.557 55.390 54.000 -0.279 0.000 0.826 264 D CB -0.143 40.487 40.800 -0.284 0.000 0.973 264 D HN 0.148 nan 8.370 nan 0.000 0.460 265 V N -0.047 119.623 119.914 -0.406 0.000 2.407 265 V HA -0.186 3.934 4.120 0.000 0.000 0.248 265 V C 2.635 178.596 176.094 -0.222 0.000 1.055 265 V CA 1.132 63.213 62.300 -0.365 0.000 1.049 265 V CB -0.339 31.178 31.823 -0.511 0.000 0.662 265 V HN 0.131 nan 8.190 nan 0.000 0.455 266 V N -0.275 119.536 119.914 -0.172 0.000 2.261 266 V HA -0.300 3.820 4.120 0.000 0.000 0.246 266 V C 2.543 178.624 176.094 -0.022 0.000 1.047 266 V CA 2.310 64.567 62.300 -0.073 0.000 1.015 266 V CB -0.694 31.099 31.823 -0.050 0.000 0.642 266 V HN 0.533 nan 8.190 nan 0.000 0.446 267 Q N 0.014 119.781 119.800 -0.055 0.000 2.135 267 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 267 Q C 2.378 178.404 176.000 0.043 0.000 0.981 267 Q CA 2.272 58.079 55.803 0.007 0.000 0.856 267 Q CB -0.198 28.504 28.738 -0.060 0.000 0.902 267 Q HN 0.672 nan 8.270 nan 0.000 0.425 268 S N -0.141 115.508 115.700 -0.084 0.000 2.383 268 S HA -0.086 4.384 4.470 0.000 0.000 0.227 268 S C 1.970 176.657 174.600 0.146 0.000 1.026 268 S CA 1.509 59.679 58.200 -0.050 0.000 0.981 268 S CB -0.330 62.725 63.200 -0.241 0.000 0.818 268 S HN 0.446 nan 8.310 nan 0.000 0.472 269 T N 0.822 115.402 114.554 0.043 0.000 2.746 269 T HA -0.146 4.204 4.350 0.000 0.000 0.267 269 T C 1.719 176.474 174.700 0.093 0.000 1.039 269 T CA 1.732 63.848 62.100 0.027 0.000 1.142 269 T CB -0.442 68.409 68.868 -0.029 0.000 0.866 269 T HN 0.574 nan 8.240 nan 0.000 0.444 270 H N 1.089 120.180 119.070 0.035 0.000 2.319 270 H HA -0.051 4.505 4.556 0.000 0.000 0.299 270 H C 1.989 177.377 175.328 0.100 0.000 1.092 270 H CA 1.663 57.743 56.048 0.053 0.000 1.302 270 H CB -0.654 29.135 29.762 0.045 0.000 1.373 270 H HN 0.150 nan 8.280 nan 0.000 0.497 271 V N 0.662 120.588 119.914 0.021 0.000 2.307 271 V HA -0.221 3.899 4.120 0.000 0.000 0.245 271 V C 2.808 178.949 176.094 0.079 0.000 1.045 271 V CA 1.764 64.087 62.300 0.038 0.000 1.024 271 V CB -0.672 31.361 31.823 0.351 0.000 0.651 271 V HN 0.398 nan 8.190 nan 0.000 0.449 272 L N -0.706 120.616 121.223 0.165 0.000 2.083 272 L HA -0.192 4.148 4.340 0.000 0.000 0.209 272 L C 2.414 179.378 176.870 0.156 0.000 1.083 272 L CA 1.426 56.359 54.840 0.156 0.000 0.752 272 L CB -0.524 41.582 42.059 0.079 0.000 0.899 272 L HN 0.313 nan 8.230 nan 0.000 0.433 273 L N -0.867 120.405 121.223 0.082 0.000 2.191 273 L HA -0.175 4.165 4.340 0.000 0.000 0.212 273 L C 2.214 179.144 176.870 0.099 0.000 1.103 273 L CA 0.915 55.810 54.840 0.093 0.000 0.769 273 L CB -0.243 41.839 42.059 0.037 0.000 0.908 273 L HN 0.190 nan 8.230 nan 0.000 0.438 274 S N -1.623 114.087 115.700 0.017 0.000 2.593 274 S HA -0.029 4.441 4.470 0.000 0.000 0.217 274 S C 0.901 175.522 174.600 0.035 0.000 0.966 274 S CA 0.014 58.216 58.200 0.003 0.000 0.914 274 S CB -0.241 62.908 63.200 -0.084 0.000 0.776 274 S HN 0.364 nan 8.310 nan 0.000 0.523 275 T N 3.168 117.768 114.554 0.077 0.000 2.934 275 T HA 0.074 4.424 4.350 0.000 0.000 0.306 275 T C -1.650 173.073 174.700 0.037 0.000 1.042 275 T CA -1.346 60.793 62.100 0.065 0.000 1.145 275 T CB 0.634 69.575 68.868 0.122 0.000 0.982 275 T HN -0.002 nan 8.240 nan 0.000 0.544 276 P HA -0.106 nan 4.420 nan 0.000 0.215 276 P C 1.299 178.588 177.300 -0.019 0.000 1.157 276 P CA 1.535 64.630 63.100 -0.008 0.000 0.874 276 P CB -0.072 31.615 31.700 -0.022 0.000 0.790 277 A N -1.169 121.629 122.820 -0.035 0.000 2.131 277 A HA -0.125 4.195 4.320 0.000 0.000 0.220 277 A C 1.725 179.273 177.584 -0.060 0.000 1.158 277 A CA 1.271 53.271 52.037 -0.061 0.000 0.665 277 A CB -1.360 17.578 19.000 -0.104 0.000 0.795 277 A HN 0.197 nan 8.150 nan 0.000 0.460 278 L N -0.322 120.893 121.223 -0.014 0.000 2.928 278 L HA 0.192 4.532 4.340 0.000 0.000 0.246 278 L C 0.171 177.040 176.870 -0.001 0.000 1.239 278 L CA -0.492 54.347 54.840 -0.002 0.000 1.035 278 L CB 0.035 42.188 42.059 0.157 0.000 1.360 278 L HN 0.205 nan 8.230 nan 0.000 0.529 279 E N 1.873 122.064 120.200 -0.016 0.000 2.606 279 E HA 0.087 4.437 4.350 0.000 0.000 0.248 279 E C 1.147 177.730 176.600 -0.029 0.000 1.005 279 E CA 0.800 57.194 56.400 -0.010 0.000 0.946 279 E CB 0.429 30.118 29.700 -0.018 0.000 0.928 279 E HN 0.350 nan 8.360 nan 0.000 0.494 280 A N 3.188 126.007 122.820 -0.002 0.000 2.771 280 A HA -0.242 4.078 4.320 0.000 0.000 0.294 280 A C 1.227 178.771 177.584 -0.067 0.000 1.500 280 A CA 1.014 53.046 52.037 -0.009 0.000 0.829 280 A CB -2.008 16.984 19.000 -0.013 0.000 0.998 280 A HN 0.451 nan 8.150 nan 0.000 0.526 281 V N -2.092 117.731 119.914 -0.152 0.000 2.649 281 V HA 0.093 4.213 4.120 0.000 0.000 0.248 281 V C 1.069 176.880 176.094 -0.472 0.000 1.054 281 V CA 1.609 63.682 62.300 -0.379 0.000 1.073 281 V CB -0.380 31.065 31.823 -0.630 0.000 0.699 281 V HN 0.544 nan 8.190 nan 0.000 0.463 282 F N 0.682 120.652 119.950 0.032 0.000 2.425 282 F HA 0.498 5.025 4.527 0.000 0.000 0.331 282 F C 0.970 176.802 175.800 0.053 0.000 1.085 282 F CA -0.981 57.047 58.000 0.046 0.000 1.028 282 F CB 0.950 39.982 39.000 0.054 0.000 1.177 282 F HN -0.068 nan 8.300 nan 0.000 0.487 283 T N -2.206 112.508 114.554 0.266 0.000 2.788 283 T HA 0.109 4.459 4.350 0.000 0.000 0.287 283 T C 0.821 175.648 174.700 0.212 0.000 1.007 283 T CA -0.675 61.537 62.100 0.187 0.000 1.005 283 T CB 0.753 69.723 68.868 0.169 0.000 1.012 283 T HN 0.541 nan 8.240 nan 0.000 0.530 284 D N -0.024 120.495 120.400 0.198 0.000 2.178 284 D HA -0.072 4.568 4.640 0.000 0.000 0.201 284 D C 1.899 178.449 176.300 0.417 0.000 0.980 284 D CA 0.704 54.863 54.000 0.266 0.000 0.842 284 D CB -0.121 40.771 40.800 0.154 0.000 0.948 284 D HN 0.375 nan 8.370 nan 0.000 0.472 285 L N 1.482 122.940 121.223 0.392 0.000 2.056 285 L HA -0.132 4.209 4.340 0.000 0.000 0.207 285 L C 1.978 178.894 176.870 0.076 0.000 1.078 285 L CA 1.657 56.608 54.840 0.186 0.000 0.749 285 L CB -0.341 41.802 42.059 0.141 0.000 0.901 285 L HN -0.067 nan 8.230 nan 0.000 0.433 286 E N -0.557 119.724 120.200 0.135 0.000 2.106 286 E HA -0.209 4.141 4.350 0.000 0.000 0.192 286 E C 2.273 178.880 176.600 0.012 0.000 0.984 286 E CA 1.506 57.963 56.400 0.095 0.000 0.806 286 E CB -0.194 29.629 29.700 0.206 0.000 0.750 286 E HN 0.533 nan 8.360 nan 0.000 0.458 287 I N 0.808 121.415 120.570 0.062 0.000 2.226 287 I HA -0.246 3.924 4.170 0.000 0.000 0.245 287 I C 2.450 178.575 176.117 0.013 0.000 1.100 287 I CA 0.527 61.841 61.300 0.022 0.000 1.374 287 I CB -0.133 37.919 38.000 0.087 0.000 1.057 287 I HN 0.133 nan 8.210 nan 0.000 0.413 288 L N 1.242 122.480 121.223 0.024 0.000 2.017 288 L HA -0.173 4.167 4.340 0.000 0.000 0.208 288 L C 2.585 179.493 176.870 0.062 0.000 1.073 288 L CA 2.200 57.026 54.840 -0.023 0.000 0.745 288 L CB -0.799 41.144 42.059 -0.194 0.000 0.894 288 L HN 0.190 nan 8.230 nan 0.000 0.432 289 A N -0.345 122.488 122.820 0.022 0.000 1.883 289 A HA -0.167 4.153 4.320 0.000 0.000 0.217 289 A C 2.479 180.129 177.584 0.111 0.000 1.186 289 A CA 2.200 54.284 52.037 0.079 0.000 0.624 289 A CB -1.359 17.660 19.000 0.033 0.000 0.822 289 A HN 0.614 nan 8.150 nan 0.000 0.444 290 A N -0.163 122.669 122.820 0.020 0.000 1.883 290 A HA -0.130 4.190 4.320 0.000 0.000 0.217 290 A C 2.153 179.753 177.584 0.026 0.000 1.186 290 A CA 1.698 53.721 52.037 -0.023 0.000 0.624 290 A CB -0.642 18.284 19.000 -0.124 0.000 0.822 290 A HN 0.525 nan 8.150 nan 0.000 0.444 291 I N -2.166 118.447 120.570 0.072 0.000 2.252 291 I HA -0.180 3.990 4.170 0.000 0.000 0.245 291 I C 2.352 178.593 176.117 0.206 0.000 1.102 291 I CA 1.378 62.751 61.300 0.121 0.000 1.385 291 I CB -0.331 37.741 38.000 0.121 0.000 1.064 291 I HN 0.431 nan 8.210 nan 0.000 0.414 292 F N 1.989 122.027 119.950 0.147 0.000 2.146 292 F HA -0.175 4.352 4.527 0.000 0.000 0.298 292 F C 2.474 178.336 175.800 0.104 0.000 1.096 292 F CA 1.260 59.376 58.000 0.193 0.000 1.275 292 F CB -0.393 38.771 39.000 0.274 0.000 1.008 292 F HN -0.010 nan 8.300 nan 0.000 0.480 293 A N -0.409 122.429 122.820 0.030 0.000 1.883 293 A HA -0.190 4.130 4.320 0.000 0.000 0.217 293 A C 2.383 179.916 177.584 -0.085 0.000 1.186 293 A CA 2.156 54.147 52.037 -0.077 0.000 0.624 293 A CB -1.325 17.689 19.000 0.022 0.000 0.822 293 A HN 0.439 nan 8.150 nan 0.000 0.444 294 S N -0.069 115.600 115.700 -0.051 0.000 2.359 294 S HA -0.087 4.383 4.470 0.000 0.000 0.224 294 S C 2.323 176.933 174.600 0.017 0.000 1.035 294 S CA 1.280 59.444 58.200 -0.060 0.000 1.018 294 S CB -0.567 62.581 63.200 -0.087 0.000 0.876 294 S HN 0.835 nan 8.310 nan 0.000 0.448 295 A N 1.726 124.519 122.820 -0.046 0.000 1.940 295 A HA -0.092 4.228 4.320 0.000 0.000 0.219 295 A C 2.076 179.637 177.584 -0.038 0.000 1.176 295 A CA 1.692 53.697 52.037 -0.053 0.000 0.631 295 A CB -0.753 18.222 19.000 -0.042 0.000 0.814 295 A HN 0.714 nan 8.150 nan 0.000 0.446 296 I N -3.642 116.812 120.570 -0.193 0.000 3.956 296 I HA 0.078 4.248 4.170 0.000 0.000 0.333 296 I C 1.894 177.926 176.117 -0.141 0.000 1.302 296 I CA 0.691 61.874 61.300 -0.196 0.000 1.122 296 I CB -0.544 37.193 38.000 -0.438 0.000 1.013 296 I HN 0.493 nan 8.210 nan 0.000 0.405 297 H N 1.192 120.184 119.070 -0.130 0.000 2.496 297 H HA -0.197 4.359 4.556 0.000 0.000 0.296 297 H C 0.103 175.283 175.328 -0.247 0.000 1.107 297 H CA 1.870 57.858 56.048 -0.100 0.000 1.263 297 H CB -0.148 29.581 29.762 -0.054 0.000 1.369 297 H HN 0.444 nan 8.280 nan 0.000 0.541 298 D N 0.735 120.610 120.400 -0.876 0.000 2.562 298 D HA 0.105 4.746 4.640 0.000 0.000 0.246 298 D C -0.071 175.725 176.300 -0.840 0.000 1.347 298 D CA -0.272 53.037 54.000 -1.151 0.000 0.800 298 D CB 0.806 41.298 40.800 -0.513 0.000 1.111 298 D HN 0.127 nan 8.370 nan 0.000 0.508 299 V N 1.594 121.006 119.914 -0.837 0.000 2.720 299 V HA -0.064 4.056 4.120 0.000 0.000 0.307 299 V C 0.714 176.543 176.094 -0.441 0.000 1.071 299 V CA 1.052 62.658 62.300 -1.156 0.000 1.199 299 V CB 0.611 31.966 31.823 -0.781 0.000 0.900 299 V HN 0.400 nan 8.190 nan 0.000 0.494 300 D N 2.898 123.050 120.400 -0.413 0.000 2.870 300 D HA -0.222 4.419 4.640 0.000 0.000 0.228 300 D C 0.062 176.285 176.300 -0.128 0.000 1.147 300 D CA 1.297 55.243 54.000 -0.091 0.000 0.757 300 D CB -1.437 39.435 40.800 0.120 0.000 1.091 300 D HN 0.908 nan 8.370 nan 0.000 0.429 301 H N 0.055 118.960 119.070 -0.275 0.000 2.848 301 H HA 0.181 4.737 4.556 0.000 0.000 0.317 301 H C -1.487 173.630 175.328 -0.352 0.000 1.046 301 H CA -0.731 55.258 56.048 -0.100 0.000 1.470 301 H CB 1.317 31.066 29.762 -0.021 0.000 1.483 301 H HN 0.118 nan 8.280 nan 0.000 0.548 302 P HA 0.052 nan 4.420 nan 0.000 0.241 302 P C 0.660 178.106 177.300 0.243 0.000 1.191 302 P CA 1.308 64.495 63.100 0.146 0.000 0.771 302 P CB 0.570 32.339 31.700 0.116 0.000 0.929 303 G N -0.433 108.624 108.800 0.430 0.000 2.157 303 G HA2 -0.168 3.792 3.960 0.000 0.000 0.239 303 G HA3 -0.168 3.792 3.960 0.000 0.000 0.239 303 G C 0.056 175.045 174.900 0.148 0.000 0.982 303 G CA 0.065 45.308 45.100 0.239 0.000 0.650 303 G HN 0.549 nan 8.290 nan 0.000 0.527 304 V N -1.365 118.625 119.914 0.127 0.000 3.001 304 V HA 0.954 5.074 4.120 0.000 0.000 0.314 304 V C 0.639 176.776 176.094 0.073 0.000 1.099 304 V CA -0.139 62.127 62.300 -0.056 0.000 0.989 304 V CB 1.530 33.141 31.823 -0.353 0.000 1.040 304 V HN 1.377 nan 8.190 nan 0.000 0.434 305 S N 1.528 117.265 115.700 0.060 0.000 2.624 305 S HA 0.261 4.731 4.470 0.000 0.000 0.263 305 S C 0.766 175.418 174.600 0.086 0.000 1.287 305 S CA -0.118 58.126 58.200 0.073 0.000 0.990 305 S CB 0.543 63.762 63.200 0.031 0.000 0.950 305 S HN 0.796 nan 8.310 nan 0.000 0.561 306 N N 0.782 119.506 118.700 0.041 0.000 2.120 306 N HA -0.140 4.600 4.740 0.000 0.000 0.188 306 N C 1.748 177.288 175.510 0.050 0.000 1.024 306 N CA 1.501 54.566 53.050 0.025 0.000 0.852 306 N CB -0.801 37.691 38.487 0.009 0.000 1.003 306 N HN 0.768 nan 8.380 nan 0.000 0.424 307 Q N 0.190 120.022 119.800 0.054 0.000 2.135 307 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 307 Q C 1.852 177.891 176.000 0.066 0.000 0.981 307 Q CA 1.224 57.053 55.803 0.044 0.000 0.856 307 Q CB -0.580 28.178 28.738 0.033 0.000 0.902 307 Q HN 0.415 nan 8.270 nan 0.000 0.425 308 F N -0.238 119.696 119.950 -0.026 0.000 2.075 308 F HA -0.151 4.377 4.527 0.000 0.000 0.297 308 F C 1.602 177.393 175.800 -0.014 0.000 1.113 308 F CA 1.374 59.364 58.000 -0.017 0.000 1.218 308 F CB -0.202 38.793 39.000 -0.009 0.000 0.984 308 F HN 0.095 nan 8.300 nan 0.000 0.472 309 L N 0.015 121.342 121.223 0.172 0.000 2.079 309 L HA -0.264 4.076 4.340 0.000 0.000 0.210 309 L C 2.413 179.251 176.870 -0.053 0.000 1.081 309 L CA 1.401 56.275 54.840 0.058 0.000 0.752 309 L CB -0.682 41.419 42.059 0.070 0.000 0.896 309 L HN 0.254 nan 8.230 nan 0.000 0.433 310 I N -0.399 120.145 120.570 -0.043 0.000 2.233 310 I HA -0.231 3.939 4.170 0.000 0.000 0.243 310 I C 2.114 178.173 176.117 -0.098 0.000 1.093 310 I CA 0.978 62.247 61.300 -0.052 0.000 1.380 310 I CB -0.376 37.609 38.000 -0.025 0.000 1.067 310 I HN 0.313 nan 8.210 nan 0.000 0.413 311 N N 0.517 119.133 118.700 -0.140 0.000 2.309 311 N HA -0.126 4.614 4.740 0.000 0.000 0.182 311 N C 1.698 177.066 175.510 -0.237 0.000 1.018 311 N CA 1.892 54.839 53.050 -0.171 0.000 0.876 311 N CB -0.496 37.888 38.487 -0.173 0.000 0.972 311 N HN 0.449 nan 8.380 nan 0.000 0.434 312 T N -1.747 112.593 114.554 -0.357 0.000 3.144 312 T HA 0.096 4.447 4.350 0.000 0.000 0.249 312 T C 0.211 174.802 174.700 -0.181 0.000 1.089 312 T CA -0.403 61.491 62.100 -0.343 0.000 0.989 312 T CB -0.208 68.316 68.868 -0.574 0.000 0.992 312 T HN 0.046 nan 8.240 nan 0.000 0.540 313 N N 2.179 120.798 118.700 -0.135 0.000 2.725 313 N HA -0.160 4.580 4.740 0.000 0.000 0.251 313 N C 0.066 175.538 175.510 -0.065 0.000 1.031 313 N CA 1.043 54.044 53.050 -0.082 0.000 0.720 313 N CB -1.938 36.509 38.487 -0.067 0.000 0.930 313 N HN 0.907 nan 8.380 nan 0.000 0.543 314 S N -0.926 114.736 115.700 -0.062 0.000 2.576 314 S HA 0.139 4.609 4.470 0.000 0.000 0.272 314 S C 1.325 175.905 174.600 -0.033 0.000 1.352 314 S CA -0.436 57.744 58.200 -0.033 0.000 1.021 314 S CB 1.659 64.854 63.200 -0.009 0.000 0.887 314 S HN 0.129 nan 8.310 nan 0.000 0.542 315 E N 0.071 120.251 120.200 -0.032 0.000 2.150 315 E HA -0.066 4.284 4.350 0.000 0.000 0.193 315 E C 1.714 178.278 176.600 -0.061 0.000 0.985 315 E CA 0.536 56.908 56.400 -0.045 0.000 0.814 315 E CB -0.377 29.299 29.700 -0.040 0.000 0.752 315 E HN 0.622 nan 8.360 nan 0.000 0.466 316 L N 0.646 121.836 121.223 -0.054 0.000 2.093 316 L HA -0.056 4.284 4.340 0.000 0.000 0.208 316 L C 2.175 179.066 176.870 0.034 0.000 1.085 316 L CA 1.691 56.509 54.840 -0.037 0.000 0.755 316 L CB -0.792 41.218 42.059 -0.081 0.000 0.904 316 L HN 0.014 nan 8.230 nan 0.000 0.435 317 A N -1.164 121.663 122.820 0.012 0.000 1.929 317 A HA -0.151 4.169 4.320 0.000 0.000 0.216 317 A C 2.325 179.913 177.584 0.006 0.000 1.176 317 A CA 1.540 53.594 52.037 0.028 0.000 0.628 317 A CB -0.741 18.258 19.000 -0.001 0.000 0.816 317 A HN 0.440 nan 8.150 nan 0.000 0.444 318 L N -1.221 119.984 121.223 -0.030 0.000 2.046 318 L HA -0.189 4.151 4.340 0.000 0.000 0.208 318 L C 2.642 179.465 176.870 -0.078 0.000 1.077 318 L CA 2.199 57.011 54.840 -0.046 0.000 0.747 318 L CB -0.221 41.807 42.059 -0.052 0.000 0.896 318 L HN 0.561 nan 8.230 nan 0.000 0.432 319 M N -0.797 118.719 119.600 -0.140 0.000 2.080 319 M HA -0.276 4.204 4.480 0.000 0.000 0.260 319 M C 1.213 177.286 176.300 -0.378 0.000 1.068 319 M CA 2.008 57.123 55.300 -0.308 0.000 1.109 319 M CB -0.314 31.999 32.600 -0.477 0.000 1.342 319 M HN 0.191 nan 8.290 nan 0.000 0.405 320 Y N 0.928 121.216 120.300 -0.019 0.000 2.532 320 Y HA 0.304 4.855 4.550 0.000 0.000 0.283 320 Y C 0.261 176.154 175.900 -0.012 0.000 1.181 320 Y CA -0.556 57.537 58.100 -0.012 0.000 1.256 320 Y CB -0.673 37.778 38.460 -0.015 0.000 1.112 320 Y HN 0.370 nan 8.280 nan 0.000 0.521 321 N N 1.265 120.010 118.700 0.075 0.000 2.725 321 N HA -0.246 4.494 4.740 0.000 0.000 0.251 321 N C -0.644 174.897 175.510 0.053 0.000 1.031 321 N CA 1.348 54.426 53.050 0.047 0.000 0.720 321 N CB -1.112 37.399 38.487 0.041 0.000 0.930 321 N HN 0.500 nan 8.380 nan 0.000 0.543 322 D N -2.448 117.985 120.400 0.056 0.000 3.018 322 D HA -0.168 4.472 4.640 0.000 0.000 0.224 322 D C -0.689 175.634 176.300 0.039 0.000 1.185 322 D CA 1.468 55.491 54.000 0.038 0.000 0.858 322 D CB -1.502 39.308 40.800 0.017 0.000 1.112 322 D HN 0.484 nan 8.370 nan 0.000 0.415 323 S N -0.216 115.519 115.700 0.058 0.000 2.461 323 S HA 0.397 4.867 4.470 0.000 0.000 0.322 323 S C 0.448 175.051 174.600 0.006 0.000 1.063 323 S CA -0.437 57.785 58.200 0.037 0.000 1.120 323 S CB 1.840 65.068 63.200 0.048 0.000 0.968 323 S HN 0.175 nan 8.310 nan 0.000 0.467 324 S N 1.309 117.000 115.700 -0.015 0.000 3.559 324 S HA -0.147 4.323 4.470 0.000 0.000 0.369 324 S C 1.447 175.961 174.600 -0.143 0.000 0.987 324 S CA 0.442 58.608 58.200 -0.056 0.000 1.187 324 S CB -1.784 61.384 63.200 -0.054 0.000 0.914 324 S HN 0.632 nan 8.310 nan 0.000 0.480 325 V N 0.567 120.424 119.914 -0.096 0.000 2.220 325 V HA -0.313 3.808 4.120 0.000 0.000 0.250 325 V C 2.280 178.214 176.094 -0.266 0.000 1.056 325 V CA 2.685 64.917 62.300 -0.114 0.000 1.016 325 V CB -0.574 31.241 31.823 -0.013 0.000 0.639 325 V HN 0.678 nan 8.190 nan 0.000 0.446 326 L N -0.655 120.411 121.223 -0.262 0.000 1.994 326 L HA -0.199 4.141 4.340 0.000 0.000 0.208 326 L C 2.680 179.110 176.870 -0.734 0.000 1.071 326 L CA 1.699 56.247 54.840 -0.486 0.000 0.745 326 L CB -0.646 41.175 42.059 -0.396 0.000 0.892 326 L HN 0.320 nan 8.230 nan 0.000 0.431 327 E N 0.049 120.057 120.200 -0.319 0.000 2.097 327 E HA -0.210 4.140 4.350 0.000 0.000 0.196 327 E C 1.974 178.453 176.600 -0.202 0.000 1.000 327 E CA 1.069 57.409 56.400 -0.099 0.000 0.804 327 E CB -0.305 29.409 29.700 0.025 0.000 0.740 327 E HN 0.351 nan 8.360 nan 0.000 0.454 328 N N -0.225 118.256 118.700 -0.365 0.000 2.120 328 N HA -0.174 4.566 4.740 0.000 0.000 0.188 328 N C 1.811 177.068 175.510 -0.422 0.000 1.024 328 N CA 1.250 54.006 53.050 -0.489 0.000 0.852 328 N CB -0.281 37.561 38.487 -1.075 0.000 1.003 328 N HN 0.265 nan 8.380 nan 0.000 0.424 329 H N 1.004 119.717 119.070 -0.596 0.000 2.321 329 H HA -0.073 4.483 4.556 0.000 0.000 0.300 329 H C 1.837 177.073 175.328 -0.155 0.000 1.087 329 H CA 1.817 57.703 56.048 -0.270 0.000 1.319 329 H CB -0.206 29.403 29.762 -0.254 0.000 1.379 329 H HN 0.307 nan 8.280 nan 0.000 0.501 330 H N 0.054 119.012 119.070 -0.185 0.000 2.319 330 H HA -0.134 4.422 4.556 0.000 0.000 0.299 330 H C 2.707 177.914 175.328 -0.201 0.000 1.092 330 H CA 1.540 57.443 56.048 -0.242 0.000 1.302 330 H CB -0.736 28.934 29.762 -0.154 0.000 1.373 330 H HN 0.344 nan 8.280 nan 0.000 0.497 331 L N 0.206 121.438 121.223 0.015 0.000 2.012 331 L HA -0.201 4.139 4.340 0.000 0.000 0.210 331 L C 2.915 179.893 176.870 0.181 0.000 1.073 331 L CA 1.155 56.037 54.840 0.069 0.000 0.748 331 L CB -0.575 41.597 42.059 0.188 0.000 0.891 331 L HN 0.248 nan 8.230 nan 0.000 0.431 332 A N -0.403 122.498 122.820 0.136 0.000 1.865 332 A HA -0.194 4.126 4.320 0.000 0.000 0.217 332 A C 2.306 179.951 177.584 0.102 0.000 1.191 332 A CA 2.195 54.339 52.037 0.178 0.000 0.623 332 A CB -0.993 18.120 19.000 0.189 0.000 0.826 332 A HN 0.211 nan 8.150 nan 0.000 0.444 333 V N -0.099 119.764 119.914 -0.084 0.000 2.295 333 V HA -0.176 3.944 4.120 0.000 0.000 0.246 333 V C 2.827 178.877 176.094 -0.074 0.000 1.049 333 V CA 1.994 64.215 62.300 -0.133 0.000 1.024 333 V CB -1.552 30.092 31.823 -0.299 0.000 0.648 333 V HN 0.632 nan 8.190 nan 0.000 0.447 334 G N -0.892 107.855 108.800 -0.089 0.000 2.422 334 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 334 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 334 G C 1.439 176.428 174.900 0.148 0.000 1.146 334 G CA 0.761 45.827 45.100 -0.057 0.000 0.769 334 G HN 0.450 nan 8.290 nan 0.000 0.547 335 F N 0.814 120.889 119.950 0.209 0.000 2.234 335 F HA 0.168 4.695 4.527 0.000 0.000 0.296 335 F C 2.471 178.368 175.800 0.162 0.000 1.089 335 F CA 1.143 59.279 58.000 0.226 0.000 1.343 335 F CB -0.184 38.910 39.000 0.157 0.000 1.040 335 F HN 0.042 nan 8.300 nan 0.000 0.498 336 K N 1.078 121.655 120.400 0.295 0.000 2.063 336 K HA -0.132 4.188 4.320 0.000 0.000 0.208 336 K C 1.860 178.552 176.600 0.153 0.000 1.048 336 K CA 1.479 57.872 56.287 0.176 0.000 0.928 336 K CB -0.732 31.833 32.500 0.107 0.000 0.713 336 K HN 0.261 nan 8.250 nan 0.000 0.442 337 L N 0.464 121.771 121.223 0.141 0.000 2.261 337 L HA -0.151 4.189 4.340 0.000 0.000 0.216 337 L C 2.121 179.176 176.870 0.308 0.000 1.114 337 L CA 0.774 55.700 54.840 0.143 0.000 0.777 337 L CB -0.400 41.669 42.059 0.017 0.000 0.910 337 L HN 0.200 nan 8.230 nan 0.000 0.440 338 L N -0.799 120.627 121.223 0.339 0.000 2.275 338 L HA -0.203 4.137 4.340 0.000 0.000 0.215 338 L C 2.492 179.440 176.870 0.131 0.000 1.119 338 L CA 0.983 55.935 54.840 0.187 0.000 0.790 338 L CB -0.351 41.789 42.059 0.136 0.000 0.919 338 L HN 0.351 nan 8.230 nan 0.000 0.443 339 Q N -0.207 119.674 119.800 0.135 0.000 2.297 339 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 339 Q C 0.659 176.707 176.000 0.079 0.000 0.962 339 Q CA 0.496 56.355 55.803 0.094 0.000 0.879 339 Q CB 0.096 28.886 28.738 0.087 0.000 0.947 339 Q HN 0.586 nan 8.270 nan 0.000 0.462 340 E N 1.184 121.440 120.200 0.092 0.000 3.056 340 E HA -0.049 4.301 4.350 0.000 0.000 0.275 340 E C 0.021 176.660 176.600 0.066 0.000 1.468 340 E CA -0.397 56.049 56.400 0.076 0.000 1.219 340 E CB 0.213 29.962 29.700 0.082 0.000 1.119 340 E HN -0.054 nan 8.360 nan 0.000 0.710 341 E N 2.740 122.974 120.200 0.057 0.000 2.603 341 E HA -0.149 4.201 4.350 0.000 0.000 0.242 341 E C -0.248 176.380 176.600 0.046 0.000 1.083 341 E CA 0.159 56.586 56.400 0.045 0.000 0.950 341 E CB -0.688 29.035 29.700 0.038 0.000 0.952 341 E HN 0.581 nan 8.360 nan 0.000 0.498 342 N N 3.321 122.042 118.700 0.035 0.000 2.693 342 N HA -0.313 4.427 4.740 0.000 0.000 0.255 342 N C -0.251 175.280 175.510 0.035 0.000 0.975 342 N CA 1.188 54.254 53.050 0.026 0.000 0.792 342 N CB -1.861 36.638 38.487 0.019 0.000 0.931 342 N HN 0.418 nan 8.380 nan 0.000 0.541 343 C N -1.388 117.949 119.300 0.062 0.000 2.780 343 C HA 0.111 4.571 4.460 0.000 0.000 0.267 343 C C 1.057 176.049 174.990 0.003 0.000 1.266 343 C CA 0.086 59.184 59.018 0.132 0.000 1.709 343 C CB -1.018 26.861 27.740 0.232 0.000 1.975 343 C HN 0.563 nan 8.230 nan 0.000 0.582 344 D N 1.996 122.372 120.400 -0.041 0.000 2.489 344 D HA 0.061 4.701 4.640 0.000 0.000 0.237 344 D C 1.372 177.539 176.300 -0.221 0.000 1.212 344 D CA -0.136 53.789 54.000 -0.124 0.000 1.058 344 D CB -0.309 40.478 40.800 -0.022 0.000 1.098 344 D HN 0.605 nan 8.370 nan 0.000 0.509 345 I N -1.342 118.939 120.570 -0.481 0.000 2.850 345 I HA -0.095 4.075 4.170 0.000 0.000 0.266 345 I C 0.542 176.349 176.117 -0.517 0.000 1.257 345 I CA 0.737 61.718 61.300 -0.532 0.000 1.465 345 I CB -0.401 37.146 38.000 -0.755 0.000 1.091 345 I HN 0.046 nan 8.210 nan 0.000 0.467 346 F N 2.022 121.865 119.950 -0.178 0.000 2.727 346 F HA 0.130 4.657 4.527 0.000 0.000 0.302 346 F C 2.441 178.195 175.800 -0.076 0.000 1.097 346 F CA -0.137 57.770 58.000 -0.154 0.000 1.330 346 F CB -0.644 38.219 39.000 -0.228 0.000 1.084 346 F HN 0.203 nan 8.300 nan 0.000 0.578 347 Q N 0.269 120.109 119.800 0.067 0.000 2.242 347 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 347 Q C 0.443 176.484 176.000 0.068 0.000 0.992 347 Q CA 2.021 57.856 55.803 0.055 0.000 0.889 347 Q CB -0.581 28.171 28.738 0.024 0.000 0.913 347 Q HN 0.276 nan 8.270 nan 0.000 0.422 348 N N 0.398 119.152 118.700 0.090 0.000 2.321 348 N HA 0.276 5.016 4.740 0.000 0.000 0.242 348 N C -0.714 174.873 175.510 0.127 0.000 1.141 348 N CA 0.104 53.212 53.050 0.097 0.000 0.864 348 N CB 0.542 39.087 38.487 0.096 0.000 1.100 348 N HN 0.252 nan 8.380 nan 0.000 0.510 349 L N 0.755 122.051 121.223 0.121 0.000 2.343 349 L HA 0.337 4.677 4.340 0.000 0.000 0.275 349 L C 1.215 178.123 176.870 0.064 0.000 1.056 349 L CA -0.730 54.180 54.840 0.117 0.000 0.804 349 L CB 1.221 43.315 42.059 0.057 0.000 1.203 349 L HN 0.058 nan 8.230 nan 0.000 0.440 350 T N -1.876 112.714 114.554 0.060 0.000 2.855 350 T HA 0.008 4.359 4.350 0.000 0.000 0.314 350 T C 1.030 175.732 174.700 0.004 0.000 1.077 350 T CA -0.322 61.797 62.100 0.032 0.000 1.095 350 T CB 1.040 69.927 68.868 0.032 0.000 0.987 350 T HN 0.748 nan 8.240 nan 0.000 0.546 351 K N 1.105 121.503 120.400 -0.004 0.000 2.074 351 K HA -0.207 4.113 4.320 0.000 0.000 0.209 351 K C 2.112 178.690 176.600 -0.037 0.000 1.048 351 K CA 1.713 57.986 56.287 -0.022 0.000 0.926 351 K CB -0.179 32.310 32.500 -0.019 0.000 0.713 351 K HN 0.676 nan 8.250 nan 0.000 0.444 352 K N 0.439 120.823 120.400 -0.028 0.000 2.057 352 K HA -0.154 4.166 4.320 0.000 0.000 0.207 352 K C 2.315 178.887 176.600 -0.048 0.000 1.049 352 K CA 1.777 58.042 56.287 -0.036 0.000 0.931 352 K CB -0.057 32.430 32.500 -0.022 0.000 0.714 352 K HN 0.267 nan 8.250 nan 0.000 0.440 353 Q N 0.377 120.157 119.800 -0.034 0.000 2.079 353 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 353 Q C 2.138 178.061 176.000 -0.128 0.000 0.974 353 Q CA 1.295 57.067 55.803 -0.050 0.000 0.840 353 Q CB -0.100 28.638 28.738 -0.000 0.000 0.898 353 Q HN 0.260 nan 8.270 nan 0.000 0.430 354 R N 0.664 121.087 120.500 -0.128 0.000 2.096 354 R HA -0.165 4.175 4.340 0.000 0.000 0.235 354 R C 2.286 178.474 176.300 -0.186 0.000 1.127 354 R CA 1.447 57.432 56.100 -0.192 0.000 0.968 354 R CB -0.154 30.071 30.300 -0.125 0.000 0.861 354 R HN 0.361 nan 8.270 nan 0.000 0.440 355 Q N -0.119 119.602 119.800 -0.131 0.000 2.079 355 Q HA -0.084 4.257 4.340 0.000 0.000 0.200 355 Q C 2.237 178.165 176.000 -0.119 0.000 0.974 355 Q CA 1.619 57.348 55.803 -0.123 0.000 0.840 355 Q CB 0.042 28.722 28.738 -0.097 0.000 0.898 355 Q HN 0.233 nan 8.270 nan 0.000 0.430 356 S N 1.206 116.840 115.700 -0.109 0.000 2.356 356 S HA -0.138 4.333 4.470 0.000 0.000 0.223 356 S C 1.908 176.466 174.600 -0.070 0.000 1.032 356 S CA 0.899 59.046 58.200 -0.089 0.000 1.005 356 S CB -0.291 62.870 63.200 -0.065 0.000 0.867 356 S HN 0.262 nan 8.310 nan 0.000 0.449 357 L N 1.805 122.946 121.223 -0.138 0.000 2.012 357 L HA -0.114 4.226 4.340 0.000 0.000 0.210 357 L C 2.495 179.324 176.870 -0.068 0.000 1.073 357 L CA 1.692 56.427 54.840 -0.176 0.000 0.748 357 L CB -0.283 41.505 42.059 -0.451 0.000 0.891 357 L HN 0.172 nan 8.230 nan 0.000 0.431 358 R N -0.435 120.006 120.500 -0.098 0.000 2.091 358 R HA -0.216 4.124 4.340 0.000 0.000 0.238 358 R C 2.461 178.795 176.300 0.055 0.000 1.136 358 R CA 1.769 57.856 56.100 -0.022 0.000 0.959 358 R CB -0.235 29.902 30.300 -0.271 0.000 0.856 358 R HN 0.304 nan 8.270 nan 0.000 0.437 359 K N 0.185 120.586 120.400 0.003 0.000 2.026 359 K HA -0.153 4.167 4.320 0.000 0.000 0.208 359 K C 2.176 178.857 176.600 0.135 0.000 1.048 359 K CA 1.954 58.268 56.287 0.046 0.000 0.929 359 K CB -0.085 32.413 32.500 -0.005 0.000 0.713 359 K HN 0.250 nan 8.250 nan 0.000 0.439 360 M N 0.293 119.984 119.600 0.152 0.000 2.086 360 M HA -0.180 4.300 4.480 0.000 0.000 0.261 360 M C 2.248 178.640 176.300 0.154 0.000 1.067 360 M CA 1.319 56.729 55.300 0.183 0.000 1.116 360 M CB -0.315 32.386 32.600 0.167 0.000 1.348 360 M HN -0.055 nan 8.290 nan 0.000 0.407 361 V N 0.899 120.927 119.914 0.191 0.000 2.287 361 V HA -0.276 3.844 4.120 0.000 0.000 0.248 361 V C 2.240 178.468 176.094 0.223 0.000 1.053 361 V CA 1.852 64.290 62.300 0.230 0.000 1.027 361 V CB -0.578 31.470 31.823 0.375 0.000 0.646 361 V HN 0.430 nan 8.190 nan 0.000 0.447 362 I N 0.036 120.775 120.570 0.282 0.000 2.179 362 I HA -0.239 3.931 4.170 0.000 0.000 0.242 362 I C 2.280 178.480 176.117 0.139 0.000 1.088 362 I CA 1.660 63.098 61.300 0.231 0.000 1.357 362 I CB -0.514 37.599 38.000 0.189 0.000 1.051 362 I HN 0.323 nan 8.210 nan 0.000 0.409 363 D N 0.859 121.335 120.400 0.126 0.000 2.144 363 D HA -0.120 4.520 4.640 0.000 0.000 0.199 363 D C 2.228 178.564 176.300 0.059 0.000 0.984 363 D CA 1.313 55.368 54.000 0.091 0.000 0.834 363 D CB -0.096 40.770 40.800 0.110 0.000 0.955 363 D HN 0.352 nan 8.370 nan 0.000 0.465 364 I N 0.168 120.775 120.570 0.062 0.000 2.193 364 I HA -0.192 3.978 4.170 0.000 0.000 0.240 364 I C 2.394 178.536 176.117 0.042 0.000 1.084 364 I CA 0.526 61.844 61.300 0.030 0.000 1.365 364 I CB -0.182 37.829 38.000 0.018 0.000 1.064 364 I HN -0.135 nan 8.210 nan 0.000 0.410 365 V N 1.222 121.177 119.914 0.069 0.000 2.407 365 V HA -0.261 3.859 4.120 0.000 0.000 0.248 365 V C 2.348 178.499 176.094 0.095 0.000 1.055 365 V CA 1.588 63.944 62.300 0.093 0.000 1.049 365 V CB -0.537 31.344 31.823 0.097 0.000 0.662 365 V HN 0.388 nan 8.190 nan 0.000 0.455 366 L N 0.059 121.326 121.223 0.072 0.000 2.362 366 L HA -0.076 4.265 4.340 0.000 0.000 0.219 366 L C 2.416 179.306 176.870 0.034 0.000 1.134 366 L CA 1.102 55.971 54.840 0.050 0.000 0.807 366 L CB -0.548 41.534 42.059 0.039 0.000 0.927 366 L HN 0.376 nan 8.230 nan 0.000 0.447 367 A N -0.515 122.318 122.820 0.022 0.000 2.208 367 A HA -0.067 4.253 4.320 0.000 0.000 0.209 367 A C 2.163 179.732 177.584 -0.026 0.000 1.161 367 A CA 1.157 53.176 52.037 -0.029 0.000 0.782 367 A CB -0.553 18.414 19.000 -0.054 0.000 0.816 367 A HN 0.458 nan 8.150 nan 0.000 0.477 368 T N -2.375 112.225 114.554 0.077 0.000 3.148 368 T HA 0.010 4.360 4.350 0.000 0.000 0.253 368 T C 0.461 175.281 174.700 0.201 0.000 1.134 368 T CA 0.380 62.591 62.100 0.184 0.000 1.051 368 T CB -0.411 68.602 68.868 0.241 0.000 0.959 368 T HN 0.287 nan 8.240 nan 0.000 0.525 369 D N 1.289 121.762 120.400 0.122 0.000 2.382 369 D HA 0.065 4.705 4.640 0.000 0.000 0.259 369 D C 1.217 177.590 176.300 0.123 0.000 1.224 369 D CA -0.384 53.684 54.000 0.114 0.000 0.894 369 D CB 0.674 41.511 40.800 0.061 0.000 1.127 369 D HN -0.063 nan 8.370 nan 0.000 0.487 370 M N 2.606 122.308 119.600 0.170 0.000 2.267 370 M HA -0.163 4.317 4.480 0.000 0.000 0.263 370 M C 1.893 178.292 176.300 0.165 0.000 1.063 370 M CA 0.941 56.362 55.300 0.201 0.000 1.090 370 M CB -1.141 31.573 32.600 0.191 0.000 1.392 370 M HN 0.544 nan 8.290 nan 0.000 0.422 371 S N -0.702 115.063 115.700 0.109 0.000 2.603 371 S HA -0.049 4.421 4.470 0.000 0.000 0.229 371 S C 1.396 176.038 174.600 0.070 0.000 0.972 371 S CA 0.555 58.806 58.200 0.086 0.000 0.935 371 S CB -0.268 62.966 63.200 0.057 0.000 0.769 371 S HN 0.518 nan 8.310 nan 0.000 0.536 372 K N -0.323 120.112 120.400 0.058 0.000 2.358 372 K HA 0.173 4.493 4.320 0.000 0.000 0.200 372 K C 1.268 177.854 176.600 -0.024 0.000 1.030 372 K CA 0.132 56.422 56.287 0.005 0.000 1.097 372 K CB -0.017 32.467 32.500 -0.028 0.000 0.862 372 K HN 0.467 nan 8.250 nan 0.000 0.534 373 H N 1.909 120.955 119.070 -0.040 0.000 2.290 373 H HA -0.101 4.455 4.556 0.000 0.000 0.298 373 H C 1.982 177.315 175.328 0.009 0.000 1.087 373 H CA 1.958 57.994 56.048 -0.021 0.000 1.291 373 H CB 0.181 30.029 29.762 0.143 0.000 1.369 373 H HN -0.059 nan 8.280 nan 0.000 0.492 374 M N 0.592 120.137 119.600 -0.092 0.000 2.082 374 M HA -0.202 4.278 4.480 0.000 0.000 0.258 374 M C 1.927 178.147 176.300 -0.134 0.000 1.069 374 M CA 1.416 56.642 55.300 -0.124 0.000 1.102 374 M CB -1.031 31.575 32.600 0.009 0.000 1.336 374 M HN 0.457 nan 8.290 nan 0.000 0.404 375 N N 0.413 119.061 118.700 -0.088 0.000 2.084 375 N HA -0.095 4.645 4.740 0.000 0.000 0.190 375 N C 2.020 177.469 175.510 -0.101 0.000 1.030 375 N CA 1.048 54.054 53.050 -0.073 0.000 0.849 375 N CB -0.488 37.971 38.487 -0.046 0.000 1.012 375 N HN 0.351 nan 8.380 nan 0.000 0.423 376 L N 0.666 121.803 121.223 -0.142 0.000 2.012 376 L HA -0.184 4.156 4.340 0.000 0.000 0.210 376 L C 2.349 179.137 176.870 -0.137 0.000 1.073 376 L CA 0.979 55.730 54.840 -0.149 0.000 0.748 376 L CB -0.292 41.629 42.059 -0.230 0.000 0.891 376 L HN 0.134 nan 8.230 nan 0.000 0.431 377 L N -0.191 120.902 121.223 -0.217 0.000 2.046 377 L HA -0.157 4.183 4.340 0.000 0.000 0.208 377 L C 2.571 179.386 176.870 -0.092 0.000 1.077 377 L CA 2.039 56.776 54.840 -0.172 0.000 0.747 377 L CB -0.773 41.100 42.059 -0.310 0.000 0.896 377 L HN 0.191 nan 8.230 nan 0.000 0.432 378 A N -0.712 122.054 122.820 -0.090 0.000 1.883 378 A HA -0.229 4.091 4.320 0.000 0.000 0.217 378 A C 2.009 179.570 177.584 -0.037 0.000 1.186 378 A CA 1.961 53.968 52.037 -0.050 0.000 0.624 378 A CB -0.875 18.099 19.000 -0.043 0.000 0.822 378 A HN 0.541 nan 8.150 nan 0.000 0.444 379 D N -0.582 119.793 120.400 -0.042 0.000 2.178 379 D HA -0.104 4.537 4.640 0.000 0.000 0.202 379 D C 1.802 178.087 176.300 -0.024 0.000 0.974 379 D CA 1.058 55.040 54.000 -0.031 0.000 0.841 379 D CB -0.311 40.470 40.800 -0.032 0.000 0.953 379 D HN 0.353 nan 8.370 nan 0.000 0.478 380 L N 1.190 122.400 121.223 -0.023 0.000 2.056 380 L HA -0.115 4.225 4.340 0.000 0.000 0.207 380 L C 1.973 178.834 176.870 -0.015 0.000 1.078 380 L CA 1.688 56.524 54.840 -0.006 0.000 0.749 380 L CB -0.189 41.882 42.059 0.020 0.000 0.901 380 L HN -0.176 nan 8.230 nan 0.000 0.433 381 K N -1.332 119.059 120.400 -0.016 0.000 2.057 381 K HA -0.126 4.194 4.320 0.000 0.000 0.207 381 K C 1.869 178.457 176.600 -0.020 0.000 1.049 381 K CA 1.862 58.140 56.287 -0.014 0.000 0.931 381 K CB -0.394 32.101 32.500 -0.008 0.000 0.714 381 K HN 0.343 nan 8.250 nan 0.000 0.440 382 T N 1.450 115.992 114.554 -0.020 0.000 2.803 382 T HA -0.164 4.187 4.350 0.000 0.000 0.269 382 T C 1.652 176.337 174.700 -0.026 0.000 1.052 382 T CA 1.289 63.377 62.100 -0.020 0.000 1.136 382 T CB -0.056 68.801 68.868 -0.018 0.000 0.864 382 T HN 0.262 nan 8.240 nan 0.000 0.467 383 M N 0.534 120.117 119.600 -0.029 0.000 2.388 383 M HA 0.031 4.511 4.480 0.000 0.000 0.265 383 M C 1.864 178.134 176.300 -0.050 0.000 1.088 383 M CA 0.834 56.111 55.300 -0.037 0.000 1.134 383 M CB 0.032 32.611 32.600 -0.035 0.000 1.384 383 M HN 0.038 nan 8.290 nan 0.000 0.447 384 V N 0.891 120.775 119.914 -0.050 0.000 2.427 384 V HA -0.149 3.971 4.120 0.000 0.000 0.248 384 V C 0.823 176.884 176.094 -0.055 0.000 1.051 384 V CA 1.297 63.559 62.300 -0.063 0.000 1.048 384 V CB -0.775 31.015 31.823 -0.055 0.000 0.666 384 V HN 0.499 nan 8.190 nan 0.000 0.456 385 E N -0.072 120.103 120.200 -0.042 0.000 2.342 385 E HA 0.317 4.667 4.350 0.000 0.000 0.257 385 E C 1.062 177.638 176.600 -0.039 0.000 1.150 385 E CA 0.661 57.038 56.400 -0.038 0.000 0.926 385 E CB 0.334 30.017 29.700 -0.028 0.000 1.074 385 E HN 0.391 nan 8.360 nan 0.000 0.449 386 T N -1.606 112.926 114.554 -0.036 0.000 4.386 386 T HA -0.296 4.054 4.350 0.000 0.000 0.320 386 T C 0.073 174.748 174.700 -0.043 0.000 0.916 386 T CA 1.454 63.533 62.100 -0.035 0.000 2.028 386 T CB -1.434 67.416 68.868 -0.029 0.000 1.935 386 T HN 0.512 nan 8.240 nan 0.000 0.894 387 K N 1.566 121.935 120.400 -0.051 0.000 2.383 387 K HA 0.225 4.545 4.320 0.000 0.000 0.286 387 K C -0.106 176.459 176.600 -0.058 0.000 1.051 387 K CA -0.266 55.984 56.287 -0.062 0.000 0.974 387 K CB 0.365 32.821 32.500 -0.074 0.000 0.968 387 K HN 0.532 nan 8.250 nan 0.000 0.475 388 K N 3.607 123.972 120.400 -0.059 0.000 2.281 388 K HA 0.277 4.597 4.320 0.000 0.000 0.272 388 K C -0.831 175.732 176.600 -0.061 0.000 1.048 388 K CA -0.699 55.556 56.287 -0.054 0.000 0.898 388 K CB 1.703 34.173 32.500 -0.049 0.000 1.128 388 K HN 0.251 nan 8.250 nan 0.000 0.460 389 V N 1.989 121.869 119.914 -0.056 0.000 2.628 389 V HA 0.274 4.394 4.120 0.000 0.000 0.306 389 V C 0.449 176.515 176.094 -0.047 0.000 1.045 389 V CA -0.974 61.292 62.300 -0.056 0.000 0.905 389 V CB 1.926 33.717 31.823 -0.054 0.000 0.997 389 V HN 0.896 nan 8.190 nan 0.000 0.436 390 T N 0.068 114.594 114.554 -0.047 0.000 2.868 390 T HA 0.184 4.534 4.350 0.000 0.000 0.292 390 T C 1.505 176.185 174.700 -0.033 0.000 1.028 390 T CA 0.190 62.267 62.100 -0.039 0.000 1.059 390 T CB 1.186 70.030 68.868 -0.039 0.000 0.991 390 T HN 0.927 nan 8.240 nan 0.000 0.531 391 S N 1.939 117.623 115.700 -0.027 0.000 2.381 391 S HA -0.273 4.197 4.470 0.000 0.000 0.230 391 S C 2.254 176.842 174.600 -0.021 0.000 1.052 391 S CA 1.832 60.018 58.200 -0.023 0.000 1.068 391 S CB -1.668 61.520 63.200 -0.019 0.000 0.918 391 S HN 1.086 nan 8.310 nan 0.000 0.448 392 S N 1.396 117.083 115.700 -0.022 0.000 2.370 392 S HA 0.220 4.691 4.470 0.000 0.000 0.226 392 S C 1.848 176.435 174.600 -0.021 0.000 1.033 392 S CA 1.291 59.479 58.200 -0.020 0.000 1.011 392 S CB -1.084 62.104 63.200 -0.021 0.000 0.852 392 S HN 1.628 nan 8.310 nan 0.000 0.457 393 G N -0.394 108.390 108.800 -0.027 0.000 2.613 393 G HA2 -0.059 3.901 3.960 0.000 0.000 0.199 393 G HA3 -0.059 3.901 3.960 0.000 0.000 0.199 393 G C -0.086 174.789 174.900 -0.042 0.000 0.991 393 G CA -0.196 44.887 45.100 -0.028 0.000 0.756 393 G HN 0.553 nan 8.290 nan 0.000 0.515 394 V N 2.699 122.585 119.914 -0.047 0.000 2.686 394 V HA 0.439 4.559 4.120 0.000 0.000 0.295 394 V C 1.362 177.410 176.094 -0.077 0.000 1.055 394 V CA -0.345 61.918 62.300 -0.062 0.000 1.050 394 V CB 1.440 33.228 31.823 -0.059 0.000 0.984 394 V HN 0.321 nan 8.190 nan 0.000 0.482 395 L N 4.485 125.649 121.223 -0.100 0.000 2.464 395 L HA 0.319 4.659 4.340 0.000 0.000 0.264 395 L C -0.268 176.531 176.870 -0.118 0.000 1.199 395 L CA -0.131 54.640 54.840 -0.114 0.000 0.818 395 L CB 0.443 42.417 42.059 -0.141 0.000 1.102 395 L HN 0.453 nan 8.230 nan 0.000 0.473 396 L N 4.097 125.257 121.223 -0.106 0.000 2.353 396 L HA 0.420 4.760 4.340 0.000 0.000 0.270 396 L C -0.833 175.977 176.870 -0.100 0.000 1.003 396 L CA -0.106 54.676 54.840 -0.097 0.000 0.862 396 L CB 1.076 43.092 42.059 -0.071 0.000 1.221 396 L HN 0.410 nan 8.230 nan 0.000 0.430 397 L N 3.751 124.898 121.223 -0.126 0.000 2.301 397 L HA 0.276 4.616 4.340 0.000 0.000 0.278 397 L C 0.840 177.663 176.870 -0.078 0.000 1.022 397 L CA -0.505 54.269 54.840 -0.110 0.000 0.854 397 L CB 1.182 43.145 42.059 -0.161 0.000 1.226 397 L HN 0.618 nan 8.230 nan 0.000 0.429 398 D N 2.521 122.894 120.400 -0.045 0.000 2.087 398 D HA -0.109 4.531 4.640 0.000 0.000 0.201 398 D C 0.420 176.724 176.300 0.007 0.000 0.980 398 D CA 0.781 54.768 54.000 -0.021 0.000 0.849 398 D CB -0.147 40.644 40.800 -0.015 0.000 1.001 398 D HN 0.535 nan 8.370 nan 0.000 0.452 399 N N -0.268 118.445 118.700 0.021 0.000 2.413 399 N HA -0.077 4.663 4.740 0.000 0.000 0.266 399 N C 0.919 176.489 175.510 0.100 0.000 1.238 399 N CA -0.597 52.493 53.050 0.066 0.000 0.972 399 N CB 0.985 39.511 38.487 0.066 0.000 1.210 399 N HN 0.163 nan 8.380 nan 0.000 0.547 400 Y N 0.971 121.287 120.300 0.026 0.000 2.133 400 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 400 Y C 2.798 178.729 175.900 0.052 0.000 1.134 400 Y CA 2.809 60.937 58.100 0.046 0.000 1.133 400 Y CB -0.727 37.756 38.460 0.038 0.000 0.987 400 Y HN 0.697 nan 8.280 nan 0.000 0.502 401 S N -0.491 115.210 115.700 0.002 0.000 2.440 401 S HA -0.222 4.248 4.470 0.000 0.000 0.240 401 S C 1.548 176.074 174.600 -0.122 0.000 1.014 401 S CA 1.847 59.981 58.200 -0.110 0.000 0.980 401 S CB -0.607 62.619 63.200 0.043 0.000 0.775 401 S HN 0.605 nan 8.310 nan 0.000 0.499 402 D N 1.084 121.441 120.400 -0.072 0.000 2.162 402 D HA 0.136 4.776 4.640 0.000 0.000 0.205 402 D C 2.446 178.726 176.300 -0.034 0.000 0.964 402 D CA 0.792 54.765 54.000 -0.045 0.000 0.847 402 D CB -0.133 40.650 40.800 -0.028 0.000 0.988 402 D HN 0.400 nan 8.370 nan 0.000 0.480 403 R N 0.007 120.487 120.500 -0.034 0.000 2.075 403 R HA -0.027 4.313 4.340 0.000 0.000 0.232 403 R C 2.133 178.470 176.300 0.062 0.000 1.126 403 R CA 0.532 56.698 56.100 0.109 0.000 0.963 403 R CB -0.283 30.114 30.300 0.162 0.000 0.858 403 R HN 0.170 nan 8.270 nan 0.000 0.435 404 I N 1.372 121.784 120.570 -0.264 0.000 2.493 404 I HA -0.220 3.950 4.170 0.000 0.000 0.254 404 I C 2.322 178.350 176.117 -0.147 0.000 1.160 404 I CA 1.399 62.506 61.300 -0.321 0.000 1.445 404 I CB -0.161 37.381 38.000 -0.763 0.000 1.086 404 I HN 0.135 nan 8.210 nan 0.000 0.433 405 Q N -0.536 119.201 119.800 -0.106 0.000 2.083 405 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 405 Q C 2.191 178.209 176.000 0.031 0.000 0.969 405 Q CA 1.784 57.562 55.803 -0.040 0.000 0.838 405 Q CB 0.096 28.813 28.738 -0.034 0.000 0.900 405 Q HN 0.429 nan 8.270 nan 0.000 0.436 406 V N 0.848 120.819 119.914 0.095 0.000 2.358 406 V HA -0.253 3.867 4.120 0.000 0.000 0.246 406 V C 2.225 178.430 176.094 0.186 0.000 1.047 406 V CA 1.349 63.781 62.300 0.220 0.000 1.035 406 V CB -0.439 31.583 31.823 0.332 0.000 0.658 406 V HN 0.396 nan 8.190 nan 0.000 0.452 407 L N -0.643 120.607 121.223 0.045 0.000 2.083 407 L HA -0.228 4.112 4.340 0.000 0.000 0.209 407 L C 2.656 179.480 176.870 -0.077 0.000 1.083 407 L CA 1.538 56.308 54.840 -0.116 0.000 0.752 407 L CB -0.523 41.408 42.059 -0.213 0.000 0.899 407 L HN 0.390 nan 8.230 nan 0.000 0.433 408 Q N -0.222 119.553 119.800 -0.042 0.000 2.020 408 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 408 Q C 2.086 178.065 176.000 -0.035 0.000 0.982 408 Q CA 1.479 57.257 55.803 -0.042 0.000 0.838 408 Q CB -0.067 28.645 28.738 -0.044 0.000 0.899 408 Q HN 0.483 nan 8.270 nan 0.000 0.423 409 N N 0.323 119.022 118.700 -0.002 0.000 2.223 409 N HA -0.169 4.571 4.740 0.000 0.000 0.185 409 N C 1.715 177.111 175.510 -0.190 0.000 1.016 409 N CA 1.027 54.081 53.050 0.007 0.000 0.863 409 N CB -0.132 38.428 38.487 0.120 0.000 0.983 409 N HN 0.301 nan 8.380 nan 0.000 0.429 410 M N 0.748 120.203 119.600 -0.241 0.000 2.067 410 M HA -0.130 4.350 4.480 0.000 0.000 0.260 410 M C 1.821 177.878 176.300 -0.406 0.000 1.069 410 M CA 1.431 56.391 55.300 -0.566 0.000 1.117 410 M CB -0.009 32.415 32.600 -0.292 0.000 1.334 410 M HN -0.149 nan 8.290 nan 0.000 0.407 411 V N -0.095 119.685 119.914 -0.224 0.000 2.594 411 V HA -0.269 3.851 4.120 0.000 0.000 0.253 411 V C 2.305 178.303 176.094 -0.159 0.000 1.069 411 V CA 2.161 64.348 62.300 -0.188 0.000 1.082 411 V CB -1.343 30.396 31.823 -0.140 0.000 0.680 411 V HN 0.606 nan 8.190 nan 0.000 0.469 412 H N -0.541 118.396 119.070 -0.223 0.000 2.357 412 H HA -0.152 4.404 4.556 0.000 0.000 0.301 412 H C 2.242 177.438 175.328 -0.221 0.000 1.082 412 H CA 2.141 58.092 56.048 -0.162 0.000 1.342 412 H CB -0.503 29.196 29.762 -0.105 0.000 1.389 412 H HN 0.397 nan 8.280 nan 0.000 0.511 413 C N 0.271 119.294 119.300 -0.461 0.000 2.446 413 C HA 0.028 4.488 4.460 0.000 0.000 0.277 413 C C 3.094 177.954 174.990 -0.215 0.000 1.275 413 C CA 0.970 59.552 59.018 -0.726 0.000 1.727 413 C CB -1.279 25.566 27.740 -1.492 0.000 2.010 413 C HN 0.777 nan 8.230 nan 0.000 0.486 414 A N 0.322 123.027 122.820 -0.192 0.000 1.902 414 A HA -0.238 4.082 4.320 0.000 0.000 0.217 414 A C 1.859 179.372 177.584 -0.118 0.000 1.181 414 A CA 2.312 54.315 52.037 -0.058 0.000 0.623 414 A CB -0.722 18.196 19.000 -0.137 0.000 0.818 414 A HN 0.560 nan 8.150 nan 0.000 0.443 415 D N -0.554 119.739 120.400 -0.178 0.000 2.219 415 D HA -0.046 4.594 4.640 0.000 0.000 0.205 415 D C 0.926 177.235 176.300 0.015 0.000 0.970 415 D CA 0.808 54.739 54.000 -0.115 0.000 0.851 415 D CB -0.096 40.640 40.800 -0.106 0.000 0.943 415 D HN 0.386 nan 8.370 nan 0.000 0.488 416 L N 0.372 121.576 121.223 -0.033 0.000 3.108 416 L HA 0.231 4.571 4.340 0.000 0.000 0.251 416 L C 1.156 178.149 176.870 0.205 0.000 1.315 416 L CA -0.122 54.754 54.840 0.059 0.000 1.048 416 L CB 0.456 42.456 42.059 -0.098 0.000 1.432 416 L HN -0.012 nan 8.230 nan 0.000 0.543 417 S N -3.254 112.529 115.700 0.139 0.000 2.535 417 S HA 0.015 4.485 4.470 0.000 0.000 0.214 417 S C 1.171 175.698 174.600 -0.121 0.000 0.980 417 S CA -0.167 58.117 58.200 0.140 0.000 0.907 417 S CB -0.190 63.122 63.200 0.186 0.000 0.790 417 S HN 0.516 nan 8.310 nan 0.000 0.510 418 N N 3.096 121.699 118.700 -0.162 0.000 2.036 418 N HA -0.076 4.664 4.740 0.000 0.000 0.195 418 N C -1.324 173.937 175.510 -0.415 0.000 1.037 418 N CA 1.617 54.557 53.050 -0.184 0.000 0.855 418 N CB -1.010 37.443 38.487 -0.058 0.000 1.033 418 N HN 0.411 nan 8.380 nan 0.000 0.423 419 P HA -0.085 nan 4.420 nan 0.000 0.228 419 P C 0.933 177.853 177.300 -0.634 0.000 1.151 419 P CA 1.207 63.533 63.100 -1.289 0.000 0.770 419 P CB -0.064 31.228 31.700 -0.680 0.000 0.786 420 T N -5.560 108.743 114.554 -0.418 0.000 3.086 420 T HA 0.163 4.513 4.350 0.000 0.000 0.250 420 T C 0.850 175.548 174.700 -0.003 0.000 1.074 420 T CA -0.119 61.806 62.100 -0.291 0.000 0.988 420 T CB -0.149 68.364 68.868 -0.592 0.000 0.988 420 T HN -0.153 nan 8.240 nan 0.000 0.530 421 K N 1.971 122.336 120.400 -0.057 0.000 2.127 421 K HA 0.461 4.781 4.320 0.000 0.000 0.240 421 K C -2.796 173.829 176.600 0.042 0.000 1.024 421 K CA -2.679 53.595 56.287 -0.022 0.000 0.918 421 K CB 0.074 32.511 32.500 -0.105 0.000 1.108 421 K HN 0.021 nan 8.250 nan 0.000 0.485 422 P HA -0.056 nan 4.420 nan 0.000 0.264 422 P C 0.907 178.226 177.300 0.032 0.000 1.183 422 P CA -0.010 63.106 63.100 0.026 0.000 0.763 422 P CB 0.393 32.095 31.700 0.004 0.000 0.807 423 L N 3.864 125.076 121.223 -0.018 0.000 2.064 423 L HA -0.274 4.066 4.340 0.000 0.000 0.216 423 L C 2.260 179.041 176.870 -0.149 0.000 1.077 423 L CA 1.974 56.752 54.840 -0.105 0.000 0.766 423 L CB -1.010 40.828 42.059 -0.369 0.000 0.890 423 L HN 0.471 nan 8.230 nan 0.000 0.435 424 Q N -0.948 118.768 119.800 -0.138 0.000 2.135 424 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 424 Q C 2.247 178.185 176.000 -0.103 0.000 0.981 424 Q CA 2.086 57.809 55.803 -0.135 0.000 0.856 424 Q CB -0.118 28.571 28.738 -0.081 0.000 0.902 424 Q HN 0.633 nan 8.270 nan 0.000 0.425 425 L N -0.541 120.657 121.223 -0.040 0.000 2.007 425 L HA -0.186 4.154 4.340 0.000 0.000 0.205 425 L C 2.506 179.492 176.870 0.194 0.000 1.073 425 L CA 1.185 56.032 54.840 0.011 0.000 0.744 425 L CB -0.882 41.198 42.059 0.035 0.000 0.898 425 L HN 0.304 nan 8.230 nan 0.000 0.435 426 Y N 1.720 122.109 120.300 0.149 0.000 2.062 426 Y HA -0.342 4.208 4.550 0.000 0.000 0.276 426 Y C 2.732 178.771 175.900 0.232 0.000 1.189 426 Y CA 1.689 59.949 58.100 0.265 0.000 1.130 426 Y CB -0.610 37.957 38.460 0.178 0.000 0.959 426 Y HN 0.078 nan 8.280 nan 0.000 0.499 427 R N -0.213 120.304 120.500 0.027 0.000 2.105 427 R HA -0.207 4.133 4.340 0.000 0.000 0.239 427 R C 2.307 178.574 176.300 -0.054 0.000 1.135 427 R CA 1.797 57.844 56.100 -0.088 0.000 0.967 427 R CB -0.406 29.761 30.300 -0.221 0.000 0.861 427 R HN 0.557 nan 8.270 nan 0.000 0.442 428 Q N -0.602 119.109 119.800 -0.149 0.000 2.079 428 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 428 Q C 1.861 177.762 176.000 -0.165 0.000 0.974 428 Q CA 1.507 57.101 55.803 -0.349 0.000 0.840 428 Q CB -0.131 28.095 28.738 -0.853 0.000 0.898 428 Q HN 0.471 nan 8.270 nan 0.000 0.430 429 W N 0.644 122.026 121.300 0.137 0.000 2.355 429 W HA -0.172 4.488 4.660 0.000 0.000 0.309 429 W C 2.501 179.090 176.519 0.116 0.000 1.206 429 W CA 1.142 58.637 57.345 0.250 0.000 1.284 429 W CB -0.351 29.321 29.460 0.353 0.000 1.145 429 W HN 0.081 nan 8.180 nan 0.000 0.502 430 T N 0.070 114.794 114.554 0.283 0.000 2.759 430 T HA -0.223 4.127 4.350 0.000 0.000 0.269 430 T C 1.023 175.691 174.700 -0.053 0.000 1.042 430 T CA 1.817 63.937 62.100 0.032 0.000 1.140 430 T CB -0.508 68.334 68.868 -0.043 0.000 0.864 430 T HN 0.078 nan 8.240 nan 0.000 0.455 431 D N 0.790 121.181 120.400 -0.015 0.000 2.117 431 D HA -0.020 4.620 4.640 0.000 0.000 0.198 431 D C 2.411 178.667 176.300 -0.073 0.000 0.982 431 D CA 0.921 54.891 54.000 -0.050 0.000 0.828 431 D CB -0.204 40.560 40.800 -0.060 0.000 0.967 431 D HN 0.335 nan 8.370 nan 0.000 0.464 432 R N -0.028 120.466 120.500 -0.010 0.000 2.066 432 R HA -0.069 4.272 4.340 0.000 0.000 0.232 432 R C 2.308 178.560 176.300 -0.080 0.000 1.131 432 R CA 0.559 56.678 56.100 0.032 0.000 0.955 432 R CB -0.336 30.088 30.300 0.207 0.000 0.851 432 R HN 0.115 nan 8.270 nan 0.000 0.432 433 I N 0.506 120.951 120.570 -0.208 0.000 2.286 433 I HA -0.235 3.935 4.170 0.000 0.000 0.248 433 I C 1.769 177.303 176.117 -0.972 0.000 1.115 433 I CA 1.561 62.396 61.300 -0.774 0.000 1.392 433 I CB 0.017 37.325 38.000 -1.153 0.000 1.065 433 I HN 0.134 nan 8.210 nan 0.000 0.418 434 M N -0.531 118.653 119.600 -0.693 0.000 2.254 434 M HA -0.133 4.347 4.480 0.000 0.000 0.265 434 M C 2.172 178.025 176.300 -0.744 0.000 1.066 434 M CA 1.251 56.068 55.300 -0.806 0.000 1.123 434 M CB -1.387 30.876 32.600 -0.562 0.000 1.388 434 M HN 0.364 nan 8.290 nan 0.000 0.425 435 E N 0.317 120.316 120.200 -0.335 0.000 2.204 435 E HA -0.208 4.142 4.350 0.000 0.000 0.194 435 E C 1.849 178.404 176.600 -0.075 0.000 0.989 435 E CA 0.977 57.317 56.400 -0.100 0.000 0.824 435 E CB 0.209 29.893 29.700 -0.027 0.000 0.756 435 E HN 0.589 nan 8.360 nan 0.000 0.477 436 E N -0.785 119.320 120.200 -0.157 0.000 2.140 436 E HA -0.097 4.253 4.350 0.000 0.000 0.191 436 E C 1.668 178.308 176.600 0.066 0.000 0.973 436 E CA 0.228 56.607 56.400 -0.035 0.000 0.829 436 E CB 0.039 29.719 29.700 -0.033 0.000 0.781 436 E HN 0.186 nan 8.360 nan 0.000 0.466 437 F N 0.417 120.220 119.950 -0.245 0.000 2.134 437 F HA -0.155 4.372 4.527 0.000 0.000 0.299 437 F C 1.975 177.712 175.800 -0.105 0.000 1.097 437 F CA 0.816 58.673 58.000 -0.238 0.000 1.264 437 F CB -0.949 37.823 39.000 -0.379 0.000 1.001 437 F HN 0.105 nan 8.300 nan 0.000 0.479 438 F N 0.027 120.059 119.950 0.137 0.000 2.134 438 F HA -0.086 4.441 4.527 0.000 0.000 0.299 438 F C -0.224 175.579 175.800 0.005 0.000 1.097 438 F CA 0.704 58.726 58.000 0.036 0.000 1.264 438 F CB -2.689 36.308 39.000 -0.004 0.000 1.001 438 F HN 0.005 nan 8.300 nan 0.000 0.479 439 P HA -0.181 nan 4.420 nan 0.000 0.220 439 P C 1.683 178.999 177.300 0.027 0.000 1.148 439 P CA 1.477 64.631 63.100 0.090 0.000 0.803 439 P CB -0.149 31.592 31.700 0.068 0.000 0.782 440 Q N -0.456 119.342 119.800 -0.002 0.000 2.083 440 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 440 Q C 2.172 178.157 176.000 -0.025 0.000 0.969 440 Q CA 1.785 57.501 55.803 -0.145 0.000 0.838 440 Q CB -0.948 27.677 28.738 -0.188 0.000 0.900 440 Q HN 0.150 nan 8.270 nan 0.000 0.436 441 G N 0.629 109.468 108.800 0.065 0.000 2.422 441 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 441 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 441 G C 0.941 175.892 174.900 0.085 0.000 1.146 441 G CA 1.045 46.203 45.100 0.096 0.000 0.769 441 G HN 0.367 nan 8.290 nan 0.000 0.547 442 D N 0.407 120.850 120.400 0.072 0.000 2.097 442 D HA -0.046 4.594 4.640 0.000 0.000 0.197 442 D C 2.668 179.017 176.300 0.081 0.000 0.984 442 D CA 0.423 54.460 54.000 0.061 0.000 0.826 442 D CB -0.212 40.617 40.800 0.050 0.000 0.973 442 D HN 0.071 nan 8.370 nan 0.000 0.460 443 R N 0.943 121.490 120.500 0.078 0.000 2.103 443 R HA -0.138 4.202 4.340 0.000 0.000 0.242 443 R C 2.086 178.515 176.300 0.215 0.000 1.142 443 R CA 1.009 57.186 56.100 0.129 0.000 0.960 443 R CB -0.466 29.874 30.300 0.066 0.000 0.858 443 R HN 0.483 nan 8.270 nan 0.000 0.439 444 E N -0.224 120.116 120.200 0.233 0.000 2.150 444 E HA -0.133 4.217 4.350 0.000 0.000 0.193 444 E C 2.148 178.825 176.600 0.129 0.000 0.985 444 E CA 0.485 57.022 56.400 0.228 0.000 0.814 444 E CB -0.122 29.709 29.700 0.219 0.000 0.752 444 E HN 0.237 nan 8.360 nan 0.000 0.466 445 R N 1.157 121.721 120.500 0.107 0.000 2.092 445 R HA -0.154 4.186 4.340 0.000 0.000 0.231 445 R C 1.932 178.276 176.300 0.074 0.000 1.119 445 R CA 1.414 57.564 56.100 0.083 0.000 0.970 445 R CB 0.112 30.461 30.300 0.082 0.000 0.864 445 R HN 0.178 nan 8.270 nan 0.000 0.440 446 E N -0.229 120.020 120.200 0.081 0.000 2.031 446 E HA -0.162 4.188 4.350 0.000 0.000 0.193 446 E C 2.032 178.669 176.600 0.062 0.000 0.994 446 E CA 0.831 57.272 56.400 0.069 0.000 0.800 446 E CB -0.047 29.698 29.700 0.075 0.000 0.752 446 E HN 0.160 nan 8.360 nan 0.000 0.447 447 R N -0.338 120.208 120.500 0.077 0.000 2.200 447 R HA -0.101 4.239 4.340 0.000 0.000 0.234 447 R C 1.507 177.827 176.300 0.032 0.000 1.127 447 R CA 1.097 57.227 56.100 0.051 0.000 0.989 447 R CB -0.466 29.863 30.300 0.048 0.000 0.869 447 R HN 0.467 nan 8.270 nan 0.000 0.459 448 G N 0.283 109.108 108.800 0.041 0.000 2.157 448 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 448 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 448 G C 0.218 175.133 174.900 0.025 0.000 0.979 448 G CA 0.408 45.526 45.100 0.030 0.000 0.650 448 G HN 0.223 nan 8.290 nan 0.000 0.529 449 M N 0.297 119.916 119.600 0.032 0.000 2.202 449 M HA 0.439 4.919 4.480 0.000 0.000 0.316 449 M C 0.742 177.064 176.300 0.036 0.000 1.138 449 M CA -0.386 54.928 55.300 0.023 0.000 1.151 449 M CB 0.457 33.069 32.600 0.020 0.000 1.422 449 M HN 0.258 nan 8.290 nan 0.000 0.471 450 E N 2.028 122.244 120.200 0.026 0.000 2.415 450 E HA 0.063 4.413 4.350 0.000 0.000 0.260 450 E C -0.973 175.655 176.600 0.045 0.000 1.016 450 E CA -0.155 56.262 56.400 0.030 0.000 0.924 450 E CB 0.280 29.990 29.700 0.018 0.000 0.961 450 E HN 0.306 nan 8.360 nan 0.000 0.459 451 I N 4.478 125.078 120.570 0.052 0.000 2.587 451 I HA -0.024 4.146 4.170 0.000 0.000 0.284 451 I C 0.446 176.590 176.117 0.045 0.000 1.134 451 I CA 0.176 61.513 61.300 0.062 0.000 1.410 451 I CB -0.067 37.972 38.000 0.066 0.000 1.392 451 I HN 0.517 nan 8.210 nan 0.000 0.545 452 S N 8.829 124.553 115.700 0.039 0.000 2.566 452 S HA 0.122 4.592 4.470 0.000 0.000 0.280 452 S C -1.921 172.670 174.600 -0.016 0.000 1.343 452 S CA -0.590 57.609 58.200 -0.001 0.000 1.036 452 S CB 0.096 63.275 63.200 -0.036 0.000 0.866 452 S HN 0.513 nan 8.310 nan 0.000 0.526 453 P HA 0.082 nan 4.420 nan 0.000 0.271 453 P C 0.468 177.741 177.300 -0.045 0.000 1.218 453 P CA 0.178 63.268 63.100 -0.017 0.000 0.780 453 P CB 0.438 32.128 31.700 -0.017 0.000 0.901 454 M N -0.574 119.046 119.600 0.033 0.000 2.872 454 M HA -0.245 4.235 4.480 0.000 0.000 0.170 454 M C 0.981 177.366 176.300 0.142 0.000 0.663 454 M CA 1.606 56.955 55.300 0.081 0.000 0.650 454 M CB -2.510 30.100 32.600 0.017 0.000 2.358 454 M HN 0.341 nan 8.290 nan 0.000 0.271 455 C N 0.700 120.031 119.300 0.052 0.000 2.576 455 C HA 0.103 4.563 4.460 0.000 0.000 0.267 455 C C 0.914 176.094 174.990 0.317 0.000 1.364 455 C CA 0.155 59.259 59.018 0.143 0.000 1.723 455 C CB -1.166 26.563 27.740 -0.020 0.000 1.778 455 C HN 0.427 nan 8.230 nan 0.000 0.572 456 D N 1.271 121.816 120.400 0.241 0.000 2.393 456 D HA 0.061 4.701 4.640 0.000 0.000 0.232 456 D C 1.385 177.669 176.300 -0.027 0.000 1.192 456 D CA 0.084 54.154 54.000 0.117 0.000 0.882 456 D CB 0.364 41.212 40.800 0.080 0.000 1.038 456 D HN 0.222 nan 8.370 nan 0.000 0.499 457 K N 2.909 123.082 120.400 -0.380 0.000 2.127 457 K HA -0.231 4.089 4.320 0.000 0.000 0.208 457 K C 0.637 176.798 176.600 -0.732 0.000 1.047 457 K CA 1.283 56.906 56.287 -1.107 0.000 0.927 457 K CB 0.029 31.914 32.500 -1.025 0.000 0.716 457 K HN 0.595 nan 8.250 nan 0.000 0.450 458 H N -0.858 118.090 119.070 -0.202 0.000 2.539 458 H HA 0.151 4.707 4.556 0.000 0.000 0.269 458 H C 0.313 175.606 175.328 -0.058 0.000 0.980 458 H CA 0.327 56.304 56.048 -0.119 0.000 1.152 458 H CB 0.429 30.146 29.762 -0.074 0.000 1.407 458 H HN 0.237 nan 8.280 nan 0.000 0.564 459 N N 0.391 119.116 118.700 0.043 0.000 2.475 459 N HA 0.209 4.949 4.740 0.000 0.000 0.272 459 N C -0.430 175.131 175.510 0.086 0.000 1.482 459 N CA 0.016 53.106 53.050 0.066 0.000 0.863 459 N CB 1.457 39.988 38.487 0.072 0.000 1.400 459 N HN 0.092 nan 8.380 nan 0.000 0.489 460 A N 0.267 123.149 122.820 0.104 0.000 2.293 460 A HA 0.660 4.980 4.320 0.000 0.000 0.302 460 A C 0.288 177.958 177.584 0.144 0.000 1.119 460 A CA -0.171 51.978 52.037 0.187 0.000 0.823 460 A CB 0.623 19.864 19.000 0.402 0.000 1.097 460 A HN 0.074 nan 8.150 nan 0.000 0.491 461 S N 1.652 117.432 115.700 0.135 0.000 2.062 461 S HA 0.223 4.693 4.470 0.000 0.000 0.163 461 S C 1.154 175.818 174.600 0.106 0.000 1.612 461 S CA -0.485 57.779 58.200 0.106 0.000 1.251 461 S CB 0.518 63.770 63.200 0.088 0.000 1.174 461 S HN 0.535 nan 8.310 nan 0.000 0.428 462 V N 1.657 121.644 119.914 0.122 0.000 2.277 462 V HA -0.333 3.787 4.120 0.000 0.000 0.255 462 V C 2.334 178.459 176.094 0.051 0.000 1.074 462 V CA 2.213 64.565 62.300 0.086 0.000 1.058 462 V CB -0.613 31.281 31.823 0.118 0.000 0.656 462 V HN 0.524 nan 8.190 nan 0.000 0.449 463 E N 0.005 120.278 120.200 0.122 0.000 2.031 463 E HA -0.177 4.173 4.350 0.000 0.000 0.193 463 E C 2.220 178.877 176.600 0.094 0.000 0.994 463 E CA 1.289 57.796 56.400 0.179 0.000 0.800 463 E CB -0.353 29.461 29.700 0.189 0.000 0.752 463 E HN 0.591 nan 8.360 nan 0.000 0.447 464 K N 0.308 120.761 120.400 0.087 0.000 2.063 464 K HA -0.082 4.238 4.320 0.000 0.000 0.208 464 K C 2.361 179.016 176.600 0.093 0.000 1.048 464 K CA 1.421 57.761 56.287 0.088 0.000 0.928 464 K CB -0.213 32.340 32.500 0.088 0.000 0.713 464 K HN -0.039 nan 8.250 nan 0.000 0.442 465 S N 1.014 116.762 115.700 0.080 0.000 2.370 465 S HA -0.161 4.309 4.470 0.000 0.000 0.226 465 S C 1.925 176.582 174.600 0.095 0.000 1.033 465 S CA 1.182 59.436 58.200 0.091 0.000 1.011 465 S CB -0.149 63.087 63.200 0.060 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.634 120.423 119.800 -0.017 0.000 2.079 466 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 466 Q C 2.477 178.541 176.000 0.106 0.000 0.974 466 Q CA 0.959 56.746 55.803 -0.026 0.000 0.840 466 Q CB -0.908 27.492 28.738 -0.563 0.000 0.898 466 Q HN 0.452 nan 8.270 nan 0.000 0.430 467 V N 0.465 120.425 119.914 0.077 0.000 2.407 467 V HA -0.198 3.922 4.120 0.000 0.000 0.248 467 V C 2.281 178.381 176.094 0.009 0.000 1.055 467 V CA 1.952 64.299 62.300 0.078 0.000 1.049 467 V CB -1.214 30.655 31.823 0.077 0.000 0.662 467 V HN 0.430 nan 8.190 nan 0.000 0.455 468 G N -0.873 107.971 108.800 0.073 0.000 2.404 468 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 468 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 468 G C 1.525 176.504 174.900 0.133 0.000 1.174 468 G CA 0.827 45.972 45.100 0.075 0.000 0.780 468 G HN 0.442 nan 8.290 nan 0.000 0.537 469 F N 1.725 121.724 119.950 0.081 0.000 2.120 469 F HA -0.068 4.459 4.527 0.000 0.000 0.300 469 F C 2.418 178.246 175.800 0.047 0.000 1.095 469 F CA 1.064 59.117 58.000 0.088 0.000 1.249 469 F CB -0.256 38.781 39.000 0.062 0.000 0.995 469 F HN 0.118 nan 8.300 nan 0.000 0.480 470 I N -0.204 120.326 120.570 -0.066 0.000 2.202 470 I HA -0.262 3.908 4.170 0.000 0.000 0.242 470 I C 2.055 178.096 176.117 -0.127 0.000 1.091 470 I CA 1.420 62.637 61.300 -0.138 0.000 1.368 470 I CB -0.637 37.373 38.000 0.016 0.000 1.058 470 I HN 0.025 nan 8.210 nan 0.000 0.410 471 D N 0.396 120.650 120.400 -0.244 0.000 2.117 471 D HA -0.184 4.456 4.640 0.000 0.000 0.197 471 D C 2.007 178.092 176.300 -0.358 0.000 0.987 471 D CA 1.745 55.504 54.000 -0.402 0.000 0.829 471 D CB -0.208 40.159 40.800 -0.722 0.000 0.961 471 D HN 0.378 nan 8.370 nan 0.000 0.460 472 Y N -0.430 119.900 120.300 0.049 0.000 2.476 472 Y HA 0.111 4.661 4.550 0.000 0.000 0.283 472 Y C 2.027 177.954 175.900 0.046 0.000 1.109 472 Y CA 0.100 58.238 58.100 0.064 0.000 1.246 472 Y CB 0.250 38.758 38.460 0.080 0.000 1.068 472 Y HN -0.052 nan 8.280 nan 0.000 0.552 473 I N -2.013 118.570 120.570 0.022 0.000 3.632 473 I HA 0.004 4.174 4.170 0.000 0.000 0.246 473 I C 2.088 178.098 176.117 -0.178 0.000 1.125 473 I CA 0.438 61.648 61.300 -0.150 0.000 1.519 473 I CB -1.143 36.634 38.000 -0.370 0.000 1.555 473 I HN -0.106 nan 8.210 nan 0.000 0.452 474 V N 1.817 121.493 119.914 -0.396 0.000 2.255 474 V HA -0.297 3.823 4.120 0.000 0.000 0.247 474 V C 2.635 178.781 176.094 0.087 0.000 1.051 474 V CA 2.331 64.521 62.300 -0.183 0.000 1.018 474 V CB -1.157 30.460 31.823 -0.342 0.000 0.641 474 V HN 0.486 nan 8.190 nan 0.000 0.445 475 H N 0.924 119.990 119.070 -0.008 0.000 2.321 475 H HA -0.096 4.460 4.556 0.000 0.000 0.300 475 H C 0.093 175.491 175.328 0.116 0.000 1.087 475 H CA 2.286 58.375 56.048 0.069 0.000 1.319 475 H CB -1.043 28.725 29.762 0.010 0.000 1.379 475 H HN 0.321 nan 8.280 nan 0.000 0.501 476 P HA -0.151 nan 4.420 nan 0.000 0.216 476 P C 1.912 179.293 177.300 0.135 0.000 1.150 476 P CA 0.955 64.174 63.100 0.198 0.000 0.837 476 P CB -0.139 31.689 31.700 0.212 0.000 0.786 477 L N -1.738 119.569 121.223 0.139 0.000 1.988 477 L HA -0.030 4.310 4.340 0.000 0.000 0.207 477 L C 2.084 178.944 176.870 -0.016 0.000 1.071 477 L CA 1.764 56.646 54.840 0.069 0.000 0.744 477 L CB -1.509 40.582 42.059 0.055 0.000 0.893 477 L HN -0.060 nan 8.230 nan 0.000 0.433 478 W N 0.529 121.811 121.300 -0.030 0.000 2.374 478 W HA -0.163 4.497 4.660 0.000 0.000 0.288 478 W C 2.666 179.161 176.519 -0.039 0.000 1.218 478 W CA 1.575 58.900 57.345 -0.033 0.000 1.245 478 W CB -0.125 29.256 29.460 -0.132 0.000 1.126 478 W HN 0.361 nan 8.180 nan 0.000 0.545 479 E N -0.351 119.878 120.200 0.047 0.000 2.077 479 E HA -0.202 4.148 4.350 0.000 0.000 0.193 479 E C 1.862 178.507 176.600 0.074 0.000 0.989 479 E CA 2.087 58.483 56.400 -0.006 0.000 0.800 479 E CB -0.210 29.463 29.700 -0.046 0.000 0.746 479 E HN 0.083 nan 8.360 nan 0.000 0.452 480 T N 0.791 115.392 114.554 0.078 0.000 2.746 480 T HA -0.179 4.171 4.350 0.000 0.000 0.267 480 T C 1.255 175.993 174.700 0.063 0.000 1.039 480 T CA 1.154 63.289 62.100 0.059 0.000 1.142 480 T CB -0.490 68.410 68.868 0.053 0.000 0.866 480 T HN 0.442 nan 8.240 nan 0.000 0.444 481 W N 2.146 123.395 121.300 -0.085 0.000 2.358 481 W HA -0.094 4.566 4.660 0.000 0.000 0.303 481 W C 2.456 178.961 176.519 -0.024 0.000 1.208 481 W CA 1.177 58.454 57.345 -0.113 0.000 1.274 481 W CB -0.495 28.782 29.460 -0.304 0.000 1.138 481 W HN 0.301 nan 8.180 nan 0.000 0.515 482 A N 0.574 123.483 122.820 0.148 0.000 1.978 482 A HA -0.250 4.070 4.320 0.000 0.000 0.220 482 A C 1.577 179.153 177.584 -0.014 0.000 1.170 482 A CA 2.265 54.344 52.037 0.071 0.000 0.636 482 A CB -0.987 18.089 19.000 0.127 0.000 0.810 482 A HN 0.294 nan 8.150 nan 0.000 0.448 483 D N -0.730 119.664 120.400 -0.011 0.000 2.084 483 D HA -0.100 4.540 4.640 0.000 0.000 0.196 483 D C 1.836 178.082 176.300 -0.090 0.000 0.985 483 D CA 1.172 55.168 54.000 -0.007 0.000 0.826 483 D CB -0.266 40.522 40.800 -0.019 0.000 0.978 483 D HN 0.291 nan 8.370 nan 0.000 0.456 484 L N 0.460 121.554 121.223 -0.214 0.000 2.013 484 L HA -0.132 4.208 4.340 0.000 0.000 0.212 484 L C 1.692 178.358 176.870 -0.340 0.000 1.073 484 L CA 1.434 56.088 54.840 -0.309 0.000 0.753 484 L CB -0.259 41.516 42.059 -0.473 0.000 0.890 484 L HN 0.138 nan 8.230 nan 0.000 0.432 485 V N -3.124 116.518 119.914 -0.453 0.000 3.249 485 V HA 0.171 4.291 4.120 0.000 0.000 0.338 485 V C 0.953 176.948 176.094 -0.165 0.000 1.363 485 V CA -0.659 61.438 62.300 -0.338 0.000 1.205 485 V CB -1.521 30.033 31.823 -0.449 0.000 1.164 485 V HN 0.387 nan 8.190 nan 0.000 0.458 486 H N 4.480 123.446 119.070 -0.174 0.000 3.167 486 H HA 0.090 4.646 4.556 0.000 0.000 0.306 486 H C -1.931 173.349 175.328 -0.080 0.000 0.965 486 H CA 0.180 56.166 56.048 -0.105 0.000 1.408 486 H CB 1.621 31.331 29.762 -0.086 0.000 1.406 486 H HN 0.404 nan 8.280 nan 0.000 0.576 487 P HA 0.145 nan 4.420 nan 0.000 0.304 487 P C -0.033 177.077 177.300 -0.316 0.000 1.747 487 P CA -0.356 62.288 63.100 -0.761 0.000 1.355 487 P CB 0.460 31.545 31.700 -1.025 0.000 1.657 488 D N 1.344 121.626 120.400 -0.198 0.000 2.221 488 D HA -0.120 4.520 4.640 0.000 0.000 0.204 488 D C 1.567 177.805 176.300 -0.103 0.000 0.982 488 D CA 1.269 55.197 54.000 -0.120 0.000 0.857 488 D CB -0.133 40.622 40.800 -0.074 0.000 0.934 488 D HN 0.280 nan 8.370 nan 0.000 0.475 489 A N 0.230 123.001 122.820 -0.082 0.000 2.345 489 A HA 0.035 4.355 4.320 0.000 0.000 0.225 489 A C 1.865 179.403 177.584 -0.077 0.000 1.243 489 A CA -0.013 52.008 52.037 -0.026 0.000 0.875 489 A CB 0.138 19.255 19.000 0.195 0.000 0.929 489 A HN -0.067 nan 8.150 nan 0.000 0.502 490 Q N 1.064 120.792 119.800 -0.119 0.000 2.096 490 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 490 Q C 1.194 177.137 176.000 -0.096 0.000 0.982 490 Q CA 2.324 58.065 55.803 -0.103 0.000 0.850 490 Q CB -0.219 28.441 28.738 -0.129 0.000 0.901 490 Q HN 0.623 nan 8.270 nan 0.000 0.422 491 D N -0.567 119.761 120.400 -0.120 0.000 2.117 491 D HA -0.116 4.524 4.640 0.000 0.000 0.198 491 D C 1.944 178.149 176.300 -0.159 0.000 0.982 491 D CA 1.244 55.175 54.000 -0.115 0.000 0.828 491 D CB -0.127 40.606 40.800 -0.112 0.000 0.967 491 D HN 0.359 nan 8.370 nan 0.000 0.464 492 I N 0.910 121.317 120.570 -0.271 0.000 2.208 492 I HA -0.247 3.923 4.170 0.000 0.000 0.245 492 I C 2.648 178.586 176.117 -0.299 0.000 1.097 492 I CA 0.672 61.729 61.300 -0.405 0.000 1.363 492 I CB -0.220 37.352 38.000 -0.714 0.000 1.051 492 I HN 0.017 nan 8.210 nan 0.000 0.413 493 L N 0.512 121.623 121.223 -0.187 0.000 2.017 493 L HA -0.267 4.074 4.340 0.000 0.000 0.208 493 L C 2.265 179.103 176.870 -0.053 0.000 1.073 493 L CA 1.641 56.416 54.840 -0.109 0.000 0.745 493 L CB -0.505 41.535 42.059 -0.030 0.000 0.894 493 L HN 0.308 nan 8.230 nan 0.000 0.432 494 D N -0.830 119.546 120.400 -0.041 0.000 2.104 494 D HA -0.173 4.467 4.640 0.000 0.000 0.194 494 D C 2.043 178.342 176.300 -0.001 0.000 0.994 494 D CA 1.865 55.862 54.000 -0.004 0.000 0.830 494 D CB -0.307 40.488 40.800 -0.009 0.000 0.959 494 D HN 0.308 nan 8.370 nan 0.000 0.452 495 T N 1.516 116.049 114.554 -0.034 0.000 2.720 495 T HA -0.163 4.187 4.350 0.000 0.000 0.268 495 T C 1.945 176.641 174.700 -0.007 0.000 1.037 495 T CA 0.653 62.745 62.100 -0.014 0.000 1.144 495 T CB -0.384 68.469 68.868 -0.024 0.000 0.864 495 T HN 0.036 nan 8.240 nan 0.000 0.444 496 L N 1.614 122.797 121.223 -0.066 0.000 2.012 496 L HA -0.102 4.238 4.340 0.000 0.000 0.210 496 L C 2.265 179.178 176.870 0.071 0.000 1.073 496 L CA 1.848 56.654 54.840 -0.058 0.000 0.748 496 L CB -0.721 41.251 42.059 -0.145 0.000 0.891 496 L HN 0.287 nan 8.230 nan 0.000 0.431 497 E N -0.786 119.474 120.200 0.099 0.000 2.150 497 E HA -0.199 4.151 4.350 0.000 0.000 0.193 497 E C 1.714 178.386 176.600 0.120 0.000 0.985 497 E CA 1.119 57.595 56.400 0.127 0.000 0.814 497 E CB -0.173 29.601 29.700 0.124 0.000 0.752 497 E HN 0.580 nan 8.360 nan 0.000 0.466 498 D N 0.743 121.208 120.400 0.109 0.000 2.103 498 D HA -0.094 4.546 4.640 0.000 0.000 0.199 498 D C 1.669 178.089 176.300 0.201 0.000 0.978 498 D CA 0.714 54.791 54.000 0.128 0.000 0.829 498 D CB -0.324 40.532 40.800 0.093 0.000 0.981 498 D HN 0.069 nan 8.370 nan 0.000 0.464 499 N N 0.949 119.780 118.700 0.219 0.000 2.205 499 N HA -0.156 4.584 4.740 0.000 0.000 0.186 499 N C 1.773 177.577 175.510 0.490 0.000 1.015 499 N CA 0.442 53.715 53.050 0.371 0.000 0.862 499 N CB -0.193 38.557 38.487 0.439 0.000 0.986 499 N HN 0.272 nan 8.380 nan 0.000 0.429 500 R N 1.213 121.919 120.500 0.343 0.000 2.081 500 R HA -0.081 4.260 4.340 0.000 0.000 0.235 500 R C 1.274 177.737 176.300 0.273 0.000 1.131 500 R CA 1.108 57.392 56.100 0.306 0.000 0.960 500 R CB 0.135 30.537 30.300 0.171 0.000 0.856 500 R HN 0.060 nan 8.270 nan 0.000 0.436 501 E N -0.203 120.126 120.200 0.216 0.000 2.110 501 E HA -0.219 4.132 4.350 0.000 0.000 0.193 501 E C 1.438 178.143 176.600 0.175 0.000 0.988 501 E CA 0.980 57.475 56.400 0.158 0.000 0.804 501 E CB -0.450 29.323 29.700 0.122 0.000 0.745 501 E HN 0.469 nan 8.360 nan 0.000 0.458 502 W N 0.610 121.949 121.300 0.064 0.000 2.354 502 W HA -0.250 4.410 4.660 0.000 0.000 0.315 502 W C 2.018 178.512 176.519 -0.042 0.000 1.206 502 W CA 1.584 58.920 57.345 -0.016 0.000 1.290 502 W CB -0.668 28.751 29.460 -0.068 0.000 1.152 502 W HN 0.052 nan 8.180 nan 0.000 0.489 503 Y N 0.678 121.156 120.300 0.296 0.000 2.224 503 Y HA -0.293 4.257 4.550 0.000 0.000 0.289 503 Y C 2.668 178.539 175.900 -0.048 0.000 1.146 503 Y CA 2.281 60.439 58.100 0.097 0.000 1.182 503 Y CB -1.162 37.435 38.460 0.228 0.000 0.983 503 Y HN 0.101 nan 8.280 nan 0.000 0.524 504 Q N -0.006 119.884 119.800 0.150 0.000 2.061 504 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 504 Q C 2.260 178.238 176.000 -0.036 0.000 0.984 504 Q CA 2.475 58.315 55.803 0.063 0.000 0.846 504 Q CB -0.465 28.311 28.738 0.063 0.000 0.902 504 Q HN 0.309 nan 8.270 nan 0.000 0.421 505 S N -0.437 115.195 115.700 -0.113 0.000 2.382 505 S HA -0.135 4.335 4.470 0.000 0.000 0.228 505 S C 1.851 176.307 174.600 -0.240 0.000 1.027 505 S CA 1.538 59.632 58.200 -0.177 0.000 0.991 505 S CB -0.596 62.463 63.200 -0.235 0.000 0.823 505 S HN 0.556 nan 8.310 nan 0.000 0.469 506 T N 2.100 116.431 114.554 -0.372 0.000 3.051 506 T HA 0.124 4.474 4.350 0.000 0.000 0.269 506 T C 0.697 175.303 174.700 -0.157 0.000 1.127 506 T CA 0.392 62.270 62.100 -0.370 0.000 1.107 506 T CB -0.440 68.074 68.868 -0.590 0.000 0.898 506 T HN 0.346 nan 8.240 nan 0.000 0.517 507 I N 3.073 123.594 120.570 -0.081 0.000 2.664 507 I HA 0.083 4.253 4.170 0.000 0.000 0.284 507 I C -2.172 173.927 176.117 -0.029 0.000 1.154 507 I CA -2.020 59.268 61.300 -0.019 0.000 1.402 507 I CB 0.217 38.225 38.000 0.013 0.000 1.395 507 I HN -0.103 nan 8.210 nan 0.000 0.545 508 P HA -0.089 nan 4.420 nan 0.000 0.261 508 P C -0.714 176.581 177.300 -0.010 0.000 1.173 508 P CA 0.180 63.270 63.100 -0.016 0.000 0.760 508 P CB 0.311 32.009 31.700 -0.003 0.000 0.783 509 Q N 2.118 121.909 119.800 -0.015 0.000 2.834 509 Q HA 0.333 4.673 4.340 0.000 0.000 0.271 509 Q C -0.124 175.873 176.000 -0.005 0.000 1.196 509 Q CA -0.045 55.752 55.803 -0.009 0.000 1.063 509 Q CB 0.321 29.050 28.738 -0.015 0.000 1.265 509 Q HN 0.555 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 -0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.001 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517