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_F 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 2.772 122.966 120.200 -0.010 0.000 2.004 184 E HA -0.131 4.219 4.350 0.000 0.000 0.193 184 E C 1.881 178.473 176.600 -0.012 0.000 0.985 184 E CA 2.175 58.569 56.400 -0.011 0.000 0.832 184 E CB -0.169 29.524 29.700 -0.012 0.000 0.787 184 E HN 0.619 nan 8.360 nan 0.000 0.466 185 Q N 0.542 120.333 119.800 -0.015 0.000 2.472 185 Q HA 0.094 4.434 4.340 0.000 0.000 0.208 185 Q C 1.554 177.545 176.000 -0.015 0.000 0.958 185 Q CA 1.058 56.851 55.803 -0.017 0.000 0.932 185 Q CB -0.257 28.468 28.738 -0.021 0.000 1.007 185 Q HN 0.473 nan 8.270 nan 0.000 0.508 186 E N 0.888 121.080 120.200 -0.012 0.000 2.333 186 E HA -0.151 4.199 4.350 0.000 0.000 0.198 186 E C 0.763 177.359 176.600 -0.006 0.000 1.007 186 E CA 0.906 57.300 56.400 -0.010 0.000 0.845 186 E CB 0.088 29.783 29.700 -0.009 0.000 0.766 186 E HN 0.474 nan 8.360 nan 0.000 0.507 187 D N -0.189 120.207 120.400 -0.006 0.000 2.183 187 D HA -0.075 4.565 4.640 0.000 0.000 0.205 187 D C 2.038 178.336 176.300 -0.004 0.000 0.962 187 D CA 0.646 54.644 54.000 -0.003 0.000 0.849 187 D CB 0.168 40.966 40.800 -0.003 0.000 0.978 187 D HN 0.065 nan 8.370 nan 0.000 0.488 188 V N 1.672 121.581 119.914 -0.009 0.000 2.358 188 V HA -0.200 3.920 4.120 0.000 0.000 0.246 188 V C 2.584 178.671 176.094 -0.011 0.000 1.047 188 V CA 0.970 63.262 62.300 -0.013 0.000 1.035 188 V CB -0.536 31.274 31.823 -0.021 0.000 0.658 188 V HN 0.090 nan 8.190 nan 0.000 0.452 189 L N 1.113 122.329 121.223 -0.011 0.000 1.989 189 L HA -0.135 4.205 4.340 0.000 0.000 0.211 189 L C 2.490 179.362 176.870 0.002 0.000 1.071 189 L CA 2.413 57.248 54.840 -0.007 0.000 0.749 189 L CB -0.743 41.310 42.059 -0.009 0.000 0.890 189 L HN 0.213 nan 8.230 nan 0.000 0.431 190 A N -0.766 122.057 122.820 0.005 0.000 2.019 190 A HA -0.259 4.061 4.320 0.000 0.000 0.219 190 A C 2.448 180.040 177.584 0.014 0.000 1.164 190 A CA 1.970 54.015 52.037 0.013 0.000 0.644 190 A CB -0.657 18.352 19.000 0.014 0.000 0.805 190 A HN 0.553 nan 8.150 nan 0.000 0.449 191 K N -0.605 119.800 120.400 0.009 0.000 2.167 191 K HA -0.110 4.210 4.320 0.000 0.000 0.203 191 K C 1.633 178.241 176.600 0.014 0.000 1.052 191 K CA 1.131 57.425 56.287 0.011 0.000 0.956 191 K CB -0.054 32.449 32.500 0.005 0.000 0.735 191 K HN 0.375 nan 8.250 nan 0.000 0.451 192 E N 1.102 121.308 120.200 0.011 0.000 2.047 192 E HA -0.139 4.211 4.350 0.000 0.000 0.191 192 E C 2.001 178.616 176.600 0.023 0.000 0.987 192 E CA 0.823 57.233 56.400 0.017 0.000 0.799 192 E CB -0.171 29.535 29.700 0.010 0.000 0.752 192 E HN 0.353 nan 8.360 nan 0.000 0.449 193 L N 1.252 122.487 121.223 0.019 0.000 2.549 193 L HA -0.135 4.205 4.340 0.000 0.000 0.230 193 L C 1.941 178.829 176.870 0.029 0.000 1.162 193 L CA 0.667 55.520 54.840 0.021 0.000 0.834 193 L CB -0.370 41.702 42.059 0.021 0.000 0.947 193 L HN 0.097 nan 8.230 nan 0.000 0.452 194 E N -0.165 120.054 120.200 0.031 0.000 2.347 194 E HA -0.135 4.215 4.350 0.000 0.000 0.196 194 E C 0.538 177.166 176.600 0.047 0.000 1.008 194 E CA 0.562 56.984 56.400 0.036 0.000 0.852 194 E CB 0.081 29.800 29.700 0.031 0.000 0.783 194 E HN 0.508 nan 8.360 nan 0.000 0.505 195 D N 0.712 121.141 120.400 0.048 0.000 2.395 195 D HA -0.012 4.628 4.640 0.000 0.000 0.226 195 D C 1.425 177.769 176.300 0.072 0.000 1.146 195 D CA 0.047 54.082 54.000 0.059 0.000 0.830 195 D CB 0.824 41.656 40.800 0.054 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.307 121.266 119.914 0.074 0.000 2.568 196 V HA -0.223 3.897 4.120 0.000 0.000 0.253 196 V C 1.176 177.391 176.094 0.201 0.000 1.072 196 V CA 1.618 63.974 62.300 0.093 0.000 1.084 196 V CB -0.154 31.698 31.823 0.048 0.000 0.676 196 V HN 0.169 nan 8.190 nan 0.000 0.469 197 N N -0.083 118.729 118.700 0.186 0.000 2.336 197 N HA 0.103 4.843 4.740 0.000 0.000 0.189 197 N C 0.257 175.853 175.510 0.143 0.000 1.113 197 N CA 0.263 53.423 53.050 0.183 0.000 0.858 197 N CB 0.178 38.747 38.487 0.137 0.000 0.970 197 N HN 0.562 nan 8.380 nan 0.000 0.471 198 K N -0.354 120.130 120.400 0.140 0.000 2.123 198 K HA 0.115 4.435 4.320 0.000 0.000 0.259 198 K C 0.505 177.229 176.600 0.207 0.000 0.960 198 K CA -0.783 55.596 56.287 0.153 0.000 0.872 198 K CB 1.842 34.408 32.500 0.111 0.000 1.079 198 K HN 0.031 nan 8.250 nan 0.000 0.440 199 W N 2.580 123.881 121.300 0.002 0.000 2.329 199 W HA -0.148 4.512 4.660 -0.000 0.000 0.324 199 W C 1.128 177.636 176.519 -0.019 0.000 1.222 199 W CA 1.878 59.213 57.345 -0.016 0.000 1.270 199 W CB -0.003 29.433 29.460 -0.040 0.000 1.167 199 W HN 0.816 nan 8.180 nan 0.000 0.467 200 G N 1.568 110.410 108.800 0.071 0.000 3.340 200 G HA2 0.075 4.035 3.960 0.000 0.000 0.240 200 G HA3 0.075 4.035 3.960 0.000 0.000 0.240 200 G C -0.015 174.840 174.900 -0.074 0.000 1.327 200 G CA -0.481 44.577 45.100 -0.070 0.000 1.170 200 G HN 0.128 nan 8.290 nan 0.000 0.520 201 L N 0.776 121.955 121.223 -0.073 0.000 2.628 201 L HA -0.042 4.298 4.340 0.000 0.000 0.292 201 L C 0.441 177.277 176.870 -0.057 0.000 1.250 201 L CA 0.047 54.866 54.840 -0.036 0.000 0.892 201 L CB 0.196 42.228 42.059 -0.044 0.000 1.138 201 L HN 0.256 nan 8.230 nan 0.000 0.502 202 H N 5.239 124.287 119.070 -0.037 0.000 2.982 202 H HA 0.075 4.631 4.556 0.000 0.000 0.261 202 H C 0.900 176.187 175.328 -0.069 0.000 1.603 202 H CA 0.494 56.523 56.048 -0.031 0.000 1.398 202 H CB 0.764 30.526 29.762 0.000 0.000 1.693 202 H HN 0.732 nan 8.280 nan 0.000 0.535 203 V N 5.256 125.125 119.914 -0.075 0.000 2.407 203 V HA -0.238 3.882 4.120 0.000 0.000 0.248 203 V C 1.437 177.463 176.094 -0.114 0.000 1.055 203 V CA 1.662 63.870 62.300 -0.154 0.000 1.049 203 V CB -0.587 31.048 31.823 -0.314 0.000 0.662 203 V HN 0.476 nan 8.190 nan 0.000 0.455 204 F N 0.505 120.512 119.950 0.094 0.000 2.171 204 F HA -0.046 4.481 4.527 0.000 0.000 0.300 204 F C 2.602 178.415 175.800 0.023 0.000 1.090 204 F CA 2.065 60.083 58.000 0.030 0.000 1.293 204 F CB -0.611 38.407 39.000 0.031 0.000 1.013 204 F HN 0.072 nan 8.300 nan 0.000 0.486 205 R N 0.632 121.260 120.500 0.213 0.000 2.066 205 R HA -0.090 4.250 4.340 0.000 0.000 0.232 205 R C 2.252 178.548 176.300 -0.007 0.000 1.131 205 R CA 1.336 57.398 56.100 -0.062 0.000 0.955 205 R CB -0.450 29.683 30.300 -0.278 0.000 0.851 205 R HN 0.236 nan 8.270 nan 0.000 0.432 206 I N 0.728 121.311 120.570 0.023 0.000 2.335 206 I HA -0.282 3.888 4.170 0.000 0.000 0.251 206 I C 2.436 178.544 176.117 -0.014 0.000 1.129 206 I CA 1.186 62.484 61.300 -0.003 0.000 1.402 206 I CB -0.393 37.602 38.000 -0.008 0.000 1.069 206 I HN 0.308 nan 8.210 nan 0.000 0.424 207 A N 0.617 123.433 122.820 -0.007 0.000 1.902 207 A HA -0.214 4.106 4.320 0.000 0.000 0.217 207 A C 2.224 179.803 177.584 -0.008 0.000 1.181 207 A CA 1.671 53.699 52.037 -0.014 0.000 0.623 207 A CB -0.455 18.547 19.000 0.004 0.000 0.818 207 A HN 0.447 nan 8.150 nan 0.000 0.443 208 E N -0.073 120.125 120.200 -0.002 0.000 2.016 208 E HA -0.070 4.280 4.350 0.000 0.000 0.190 208 E C 1.832 178.418 176.600 -0.022 0.000 0.985 208 E CA 1.015 57.406 56.400 -0.015 0.000 0.802 208 E CB -0.347 29.338 29.700 -0.024 0.000 0.762 208 E HN 0.573 nan 8.360 nan 0.000 0.448 209 L N 1.347 122.554 121.223 -0.026 0.000 2.450 209 L HA -0.147 4.193 4.340 0.000 0.000 0.225 209 L C 2.122 178.978 176.870 -0.023 0.000 1.145 209 L CA 1.002 55.827 54.840 -0.026 0.000 0.801 209 L CB -0.466 41.577 42.059 -0.027 0.000 0.924 209 L HN 0.165 nan 8.230 nan 0.000 0.447 210 S N -1.575 114.111 115.700 -0.023 0.000 2.578 210 S HA 0.292 4.762 4.470 0.000 0.000 0.231 210 S C 1.268 175.852 174.600 -0.026 0.000 0.994 210 S CA 0.155 58.340 58.200 -0.025 0.000 0.956 210 S CB 0.728 63.912 63.200 -0.028 0.000 0.870 210 S HN 0.434 nan 8.310 nan 0.000 0.494 211 G N 2.224 111.010 108.800 -0.023 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 0.191 175.079 174.900 -0.021 0.000 1.055 211 G CA 0.144 45.232 45.100 -0.021 0.000 0.922 211 G HN 1.149 nan 8.290 nan 0.000 0.503 212 N N -1.526 117.162 118.700 -0.020 0.000 2.771 212 N HA -0.180 4.561 4.740 0.000 0.000 0.249 212 N C 0.685 176.177 175.510 -0.029 0.000 1.069 212 N CA 1.421 54.459 53.050 -0.021 0.000 0.688 212 N CB -0.353 38.127 38.487 -0.012 0.000 0.928 212 N HN 0.634 nan 8.380 nan 0.000 0.551 213 R N -0.304 120.174 120.500 -0.037 0.000 2.688 213 R HA 0.232 4.572 4.340 0.000 0.000 0.396 213 R C -1.853 174.414 176.300 -0.055 0.000 1.081 213 R CA -0.692 55.381 56.100 -0.045 0.000 1.093 213 R CB 0.670 30.945 30.300 -0.041 0.000 1.338 213 R HN 0.347 nan 8.270 nan 0.000 0.613 214 P HA -0.169 nan 4.420 nan 0.000 0.217 214 P C 1.412 178.659 177.300 -0.089 0.000 1.150 214 P CA 0.673 63.727 63.100 -0.078 0.000 0.832 214 P CB 0.439 32.079 31.700 -0.099 0.000 0.787 215 L N 0.270 121.425 121.223 -0.114 0.000 1.994 215 L HA -0.095 4.245 4.340 0.000 0.000 0.208 215 L C 2.369 179.197 176.870 -0.070 0.000 1.071 215 L CA 2.400 57.168 54.840 -0.119 0.000 0.745 215 L CB -1.780 40.178 42.059 -0.170 0.000 0.892 215 L HN -0.072 nan 8.230 nan 0.000 0.431 216 T N -1.015 113.502 114.554 -0.062 0.000 2.684 216 T HA -0.180 4.171 4.350 0.000 0.000 0.267 216 T C 1.971 176.662 174.700 -0.016 0.000 1.036 216 T CA 1.743 63.815 62.100 -0.046 0.000 1.148 216 T CB -0.493 68.341 68.868 -0.057 0.000 0.863 216 T HN 0.198 nan 8.240 nan 0.000 0.436 217 V N 1.372 121.274 119.914 -0.020 0.000 2.261 217 V HA -0.146 3.974 4.120 0.000 0.000 0.246 217 V C 2.421 178.537 176.094 0.036 0.000 1.047 217 V CA 1.619 63.925 62.300 0.010 0.000 1.015 217 V CB -0.608 31.209 31.823 -0.010 0.000 0.642 217 V HN 0.472 nan 8.190 nan 0.000 0.446 218 I N -1.073 119.495 120.570 -0.004 0.000 2.252 218 I HA -0.247 3.923 4.170 0.000 0.000 0.245 218 I C 2.590 178.709 176.117 0.003 0.000 1.102 218 I CA 1.282 62.572 61.300 -0.015 0.000 1.385 218 I CB -0.350 37.621 38.000 -0.049 0.000 1.064 218 I HN 0.268 nan 8.210 nan 0.000 0.414 219 M N -0.145 119.466 119.600 0.017 0.000 2.086 219 M HA -0.258 4.222 4.480 0.000 0.000 0.261 219 M C 2.483 178.830 176.300 0.079 0.000 1.067 219 M CA 1.844 57.179 55.300 0.058 0.000 1.116 219 M CB -1.489 31.104 32.600 -0.013 0.000 1.348 219 M HN 0.377 nan 8.290 nan 0.000 0.407 220 H N 0.238 119.275 119.070 -0.055 0.000 2.319 220 H HA -0.135 4.421 4.556 0.000 0.000 0.299 220 H C 1.677 177.038 175.328 0.055 0.000 1.092 220 H CA 2.489 58.514 56.048 -0.038 0.000 1.302 220 H CB 0.097 29.828 29.762 -0.052 0.000 1.373 220 H HN 0.436 nan 8.280 nan 0.000 0.497 221 T N -0.624 113.927 114.554 -0.005 0.000 2.867 221 T HA -0.065 4.285 4.350 0.000 0.000 0.268 221 T C 2.304 176.961 174.700 -0.073 0.000 1.057 221 T CA 1.255 63.323 62.100 -0.054 0.000 1.136 221 T CB -0.406 68.466 68.868 0.008 0.000 0.874 221 T HN 0.297 nan 8.240 nan 0.000 0.466 222 I N -0.489 120.047 120.570 -0.056 0.000 2.353 222 I HA 0.018 4.188 4.170 0.000 0.000 0.248 222 I C 2.069 178.185 176.117 -0.002 0.000 1.119 222 I CA 0.959 62.162 61.300 -0.162 0.000 1.417 222 I CB -0.319 37.524 38.000 -0.263 0.000 1.078 222 I HN 0.089 nan 8.210 nan 0.000 0.421 223 F N 1.122 120.998 119.950 -0.124 0.000 2.146 223 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 223 F C 2.715 178.458 175.800 -0.094 0.000 1.096 223 F CA 1.249 59.208 58.000 -0.069 0.000 1.275 223 F CB -0.555 38.411 39.000 -0.056 0.000 1.008 223 F HN 0.059 nan 8.300 nan 0.000 0.480 224 Q N 0.139 119.932 119.800 -0.012 0.000 1.993 224 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 224 Q C 2.228 178.219 176.000 -0.016 0.000 0.984 224 Q CA 1.774 57.540 55.803 -0.062 0.000 0.837 224 Q CB -0.864 27.788 28.738 -0.143 0.000 0.902 224 Q HN 0.382 nan 8.270 nan 0.000 0.423 225 E N 0.994 121.185 120.200 -0.015 0.000 2.114 225 E HA -0.194 4.156 4.350 0.000 0.000 0.199 225 E C 1.518 178.142 176.600 0.041 0.000 1.008 225 E CA 1.500 57.912 56.400 0.021 0.000 0.810 225 E CB -0.018 29.696 29.700 0.023 0.000 0.739 225 E HN 0.186 nan 8.360 nan 0.000 0.456 226 R N -0.328 120.185 120.500 0.023 0.000 2.317 226 R HA 0.057 4.397 4.340 0.000 0.000 0.208 226 R C 0.120 176.414 176.300 -0.010 0.000 0.914 226 R CA 0.646 56.757 56.100 0.019 0.000 1.060 226 R CB 0.147 30.447 30.300 -0.000 0.000 1.015 226 R HN 0.153 nan 8.270 nan 0.000 0.498 227 D N 0.053 120.450 120.400 -0.005 0.000 2.837 227 D HA -0.195 4.445 4.640 0.000 0.000 0.230 227 D C 0.457 176.750 176.300 -0.012 0.000 1.152 227 D CA 0.463 54.461 54.000 -0.004 0.000 0.736 227 D CB -0.955 39.837 40.800 -0.014 0.000 1.084 227 D HN 0.259 nan 8.370 nan 0.000 0.429 228 L N -0.504 120.713 121.223 -0.009 0.000 2.141 228 L HA -0.087 4.253 4.340 0.000 0.000 0.209 228 L C 2.574 179.556 176.870 0.187 0.000 1.094 228 L CA 0.661 55.526 54.840 0.041 0.000 0.763 228 L CB -0.303 41.617 42.059 -0.232 0.000 0.908 228 L HN 0.280 nan 8.230 nan 0.000 0.437 229 L N -0.023 121.324 121.223 0.206 0.000 2.012 229 L HA -0.278 4.062 4.340 0.000 0.000 0.210 229 L C 2.742 179.687 176.870 0.126 0.000 1.073 229 L CA 1.582 56.549 54.840 0.211 0.000 0.748 229 L CB -0.438 41.718 42.059 0.163 0.000 0.891 229 L HN 0.254 nan 8.230 nan 0.000 0.431 230 K N -0.489 119.946 120.400 0.059 0.000 1.991 230 K HA -0.141 4.179 4.320 0.000 0.000 0.207 230 K C 2.036 178.611 176.600 -0.043 0.000 1.045 230 K CA 1.825 58.120 56.287 0.013 0.000 0.937 230 K CB -0.111 32.385 32.500 -0.007 0.000 0.720 230 K HN 0.168 nan 8.250 nan 0.000 0.438 231 T N 0.431 114.903 114.554 -0.135 0.000 2.721 231 T HA -0.167 4.183 4.350 0.000 0.000 0.268 231 T C 0.917 175.308 174.700 -0.515 0.000 1.038 231 T CA 1.478 63.352 62.100 -0.378 0.000 1.145 231 T CB -0.186 68.330 68.868 -0.587 0.000 0.858 231 T HN 0.176 nan 8.240 nan 0.000 0.459 232 F N 0.334 120.313 119.950 0.048 0.000 2.698 232 F HA 0.381 4.908 4.527 0.000 0.000 0.304 232 F C 0.362 176.200 175.800 0.063 0.000 1.108 232 F CA -0.881 57.158 58.000 0.064 0.000 1.263 232 F CB 0.250 39.309 39.000 0.097 0.000 1.013 232 F HN -0.236 nan 8.300 nan 0.000 0.532 233 K N 1.277 121.772 120.400 0.159 0.000 3.451 233 K HA -0.201 4.119 4.320 0.000 0.000 0.273 233 K C -0.458 176.216 176.600 0.122 0.000 0.944 233 K CA 0.569 56.925 56.287 0.114 0.000 0.734 233 K CB -2.119 30.434 32.500 0.088 0.000 1.437 233 K HN 0.424 nan 8.250 nan 0.000 0.454 234 I N 1.431 122.086 120.570 0.142 0.000 2.312 234 I HA 0.138 4.308 4.170 0.000 0.000 0.291 234 I C -1.816 174.343 176.117 0.070 0.000 1.031 234 I CA -2.336 59.024 61.300 0.101 0.000 1.293 234 I CB 0.858 38.941 38.000 0.138 0.000 1.403 234 I HN -0.134 nan 8.210 nan 0.000 0.484 235 P HA 0.027 nan 4.420 nan 0.000 0.265 235 P C 1.091 178.412 177.300 0.034 0.000 1.222 235 P CA -0.088 63.033 63.100 0.034 0.000 0.767 235 P CB 0.779 32.491 31.700 0.020 0.000 0.801 236 V N 3.986 123.932 119.914 0.054 0.000 2.317 236 V HA -0.310 3.810 4.120 0.000 0.000 0.251 236 V C 2.020 178.131 176.094 0.028 0.000 1.065 236 V CA 2.458 64.800 62.300 0.069 0.000 1.049 236 V CB -1.043 30.838 31.823 0.096 0.000 0.651 236 V HN 0.647 nan 8.190 nan 0.000 0.450 237 D N -0.721 119.688 120.400 0.015 0.000 2.144 237 D HA -0.192 4.448 4.640 0.000 0.000 0.199 237 D C 1.926 178.226 176.300 -0.000 0.000 0.984 237 D CA 1.861 55.861 54.000 -0.001 0.000 0.834 237 D CB -0.509 40.293 40.800 0.003 0.000 0.955 237 D HN 0.440 nan 8.370 nan 0.000 0.465 238 T N 1.553 116.109 114.554 0.002 0.000 2.708 238 T HA -0.080 4.270 4.350 0.000 0.000 0.266 238 T C 2.044 176.742 174.700 -0.004 0.000 1.037 238 T CA 0.344 62.444 62.100 -0.001 0.000 1.146 238 T CB -0.335 68.522 68.868 -0.020 0.000 0.865 238 T HN 0.135 nan 8.240 nan 0.000 0.435 239 L N 0.230 121.436 121.223 -0.029 0.000 1.989 239 L HA -0.141 4.199 4.340 0.000 0.000 0.211 239 L C 2.303 179.161 176.870 -0.019 0.000 1.071 239 L CA 1.642 56.444 54.840 -0.064 0.000 0.749 239 L CB -0.344 41.660 42.059 -0.092 0.000 0.890 239 L HN 0.228 nan 8.230 nan 0.000 0.431 240 I N -0.367 120.186 120.570 -0.028 0.000 2.286 240 I HA -0.269 3.901 4.170 0.000 0.000 0.248 240 I C 2.486 178.588 176.117 -0.025 0.000 1.115 240 I CA 1.508 62.777 61.300 -0.052 0.000 1.392 240 I CB -0.757 37.185 38.000 -0.097 0.000 1.065 240 I HN 0.209 nan 8.210 nan 0.000 0.418 241 T N -0.589 113.966 114.554 0.001 0.000 2.746 241 T HA -0.251 4.099 4.350 0.000 0.000 0.267 241 T C 1.837 176.556 174.700 0.032 0.000 1.039 241 T CA 1.726 63.835 62.100 0.016 0.000 1.142 241 T CB -0.483 68.404 68.868 0.031 0.000 0.866 241 T HN 0.336 nan 8.240 nan 0.000 0.444 242 Y N 1.751 122.023 120.300 -0.046 0.000 2.133 242 Y HA -0.020 4.530 4.550 0.000 0.000 0.287 242 Y C 2.069 177.957 175.900 -0.021 0.000 1.134 242 Y CA 1.024 59.103 58.100 -0.035 0.000 1.133 242 Y CB -0.613 37.807 38.460 -0.067 0.000 0.987 242 Y HN 0.087 nan 8.280 nan 0.000 0.502 243 L N -0.644 120.536 121.223 -0.072 0.000 2.043 243 L HA -0.331 4.009 4.340 0.000 0.000 0.212 243 L C 2.516 179.303 176.870 -0.138 0.000 1.075 243 L CA 1.432 56.197 54.840 -0.125 0.000 0.752 243 L CB -0.630 41.396 42.059 -0.055 0.000 0.891 243 L HN 0.346 nan 8.230 nan 0.000 0.432 244 M N -0.737 118.806 119.600 -0.096 0.000 2.067 244 M HA -0.163 4.317 4.480 0.000 0.000 0.260 244 M C 2.409 178.677 176.300 -0.054 0.000 1.069 244 M CA 2.075 57.339 55.300 -0.062 0.000 1.117 244 M CB -1.460 31.115 32.600 -0.042 0.000 1.334 244 M HN 0.270 nan 8.290 nan 0.000 0.407 245 T N 1.455 115.958 114.554 -0.086 0.000 2.708 245 T HA -0.137 4.213 4.350 0.000 0.000 0.266 245 T C 1.860 176.557 174.700 -0.004 0.000 1.037 245 T CA 1.250 63.336 62.100 -0.024 0.000 1.146 245 T CB -0.513 68.311 68.868 -0.073 0.000 0.865 245 T HN 0.224 nan 8.240 nan 0.000 0.435 246 L N 1.486 122.540 121.223 -0.281 0.000 1.989 246 L HA -0.084 4.256 4.340 0.000 0.000 0.211 246 L C 2.496 179.411 176.870 0.074 0.000 1.071 246 L CA 2.090 56.784 54.840 -0.243 0.000 0.749 246 L CB -0.788 41.006 42.059 -0.442 0.000 0.890 246 L HN 0.266 nan 8.230 nan 0.000 0.431 247 E N -0.834 119.404 120.200 0.063 0.000 2.130 247 E HA -0.271 4.079 4.350 0.000 0.000 0.196 247 E C 1.768 178.475 176.600 0.178 0.000 0.998 247 E CA 1.600 58.087 56.400 0.145 0.000 0.806 247 E CB -0.113 29.595 29.700 0.013 0.000 0.738 247 E HN 0.567 nan 8.360 nan 0.000 0.459 248 D N -0.533 119.934 120.400 0.113 0.000 2.218 248 D HA -0.137 4.503 4.640 0.000 0.000 0.204 248 D C 1.117 177.430 176.300 0.022 0.000 0.976 248 D CA 1.023 55.055 54.000 0.054 0.000 0.853 248 D CB -0.199 40.602 40.800 0.002 0.000 0.939 248 D HN 0.394 nan 8.370 nan 0.000 0.481 249 H N -1.627 117.466 119.070 0.038 0.000 2.543 249 H HA 0.094 4.650 4.556 0.000 0.000 0.269 249 H C -0.363 174.982 175.328 0.029 0.000 1.005 249 H CA 0.096 56.156 56.048 0.019 0.000 1.146 249 H CB -0.271 29.448 29.762 -0.072 0.000 1.353 249 H HN 0.128 nan 8.280 nan 0.000 0.595 250 Y N 0.904 121.297 120.300 0.155 0.000 2.326 250 Y HA 0.126 4.676 4.550 -0.000 0.000 0.337 250 Y C 0.502 176.534 175.900 0.220 0.000 1.023 250 Y CA -0.630 57.549 58.100 0.132 0.000 1.143 250 Y CB 0.366 38.850 38.460 0.040 0.000 1.183 250 Y HN 0.269 nan 8.280 nan 0.000 0.485 251 H N 2.254 121.430 119.070 0.177 0.000 2.964 251 H HA 0.075 4.631 4.556 0.000 0.000 0.328 251 H C 0.550 175.944 175.328 0.110 0.000 1.030 251 H CA 0.066 56.187 56.048 0.120 0.000 1.445 251 H CB 1.163 30.998 29.762 0.122 0.000 1.449 251 H HN 0.959 nan 8.280 nan 0.000 0.581 252 A N 3.287 126.211 122.820 0.173 0.000 2.016 252 A HA -0.151 4.169 4.320 0.000 0.000 0.217 252 A C 1.612 179.254 177.584 0.097 0.000 1.162 252 A CA 1.095 53.196 52.037 0.106 0.000 0.662 252 A CB -0.037 18.995 19.000 0.054 0.000 0.812 252 A HN 0.841 nan 8.150 nan 0.000 0.450 253 D N -0.346 120.117 120.400 0.105 0.000 2.323 253 D HA 0.107 4.747 4.640 0.000 0.000 0.239 253 D C -0.175 176.196 176.300 0.119 0.000 1.129 253 D CA 0.042 54.096 54.000 0.090 0.000 0.865 253 D CB -0.354 40.486 40.800 0.066 0.000 0.913 253 D HN 0.090 nan 8.370 nan 0.000 0.517 254 V N 1.148 121.153 119.914 0.151 0.000 2.347 254 V HA 0.457 4.577 4.120 0.000 0.000 0.280 254 V C 1.445 177.601 176.094 0.103 0.000 1.021 254 V CA -0.400 61.987 62.300 0.145 0.000 0.847 254 V CB 0.998 32.931 31.823 0.184 0.000 0.990 254 V HN 0.199 nan 8.190 nan 0.000 0.444 255 A N 4.197 127.066 122.820 0.081 0.000 1.908 255 A HA -0.199 4.121 4.320 0.000 0.000 0.218 255 A C 1.761 179.396 177.584 0.084 0.000 1.181 255 A CA 2.206 54.281 52.037 0.063 0.000 0.627 255 A CB -0.319 18.702 19.000 0.035 0.000 0.818 255 A HN 0.915 nan 8.150 nan 0.000 0.445 256 Y N -1.298 118.946 120.300 -0.095 0.000 2.569 256 Y HA 0.214 4.764 4.550 0.000 0.000 0.278 256 Y C 0.665 176.373 175.900 -0.320 0.000 1.130 256 Y CA 0.306 58.281 58.100 -0.207 0.000 1.280 256 Y CB 0.237 38.409 38.460 -0.479 0.000 1.379 256 Y HN 0.350 nan 8.280 nan 0.000 0.508 257 H N 2.287 121.341 119.070 -0.027 0.000 3.460 257 H HA 0.185 4.741 4.556 0.000 0.000 0.238 257 H C -0.814 174.524 175.328 0.016 0.000 1.752 257 H CA 0.111 56.063 56.048 -0.160 0.000 1.503 257 H CB -0.972 28.433 29.762 -0.596 0.000 1.830 257 H HN 0.404 nan 8.280 nan 0.000 0.614 258 N N -0.637 118.113 118.700 0.085 0.000 3.229 258 N HA 0.046 4.786 4.740 0.000 0.000 0.315 258 N C 0.897 176.268 175.510 -0.233 0.000 1.520 258 N CA -0.984 52.139 53.050 0.122 0.000 0.769 258 N CB 0.367 38.904 38.487 0.083 0.000 1.766 258 N HN 0.151 nan 8.380 nan 0.000 0.618 259 N N 0.132 118.638 118.700 -0.324 0.000 2.364 259 N HA -0.137 4.603 4.740 0.000 0.000 0.183 259 N C 1.053 176.342 175.510 -0.368 0.000 1.022 259 N CA 1.206 53.901 53.050 -0.591 0.000 0.883 259 N CB -0.385 37.934 38.487 -0.280 0.000 0.965 259 N HN 0.671 nan 8.380 nan 0.000 0.438 260 I N 0.370 120.831 120.570 -0.183 0.000 2.286 260 I HA -0.193 3.977 4.170 0.000 0.000 0.245 260 I C 2.648 178.722 176.117 -0.072 0.000 1.104 260 I CA 1.149 62.377 61.300 -0.119 0.000 1.397 260 I CB -0.558 37.399 38.000 -0.071 0.000 1.072 260 I HN 0.140 nan 8.210 nan 0.000 0.417 261 H N 1.770 120.728 119.070 -0.186 0.000 2.319 261 H HA -0.160 4.396 4.556 0.000 0.000 0.299 261 H C 2.173 177.312 175.328 -0.315 0.000 1.092 261 H CA 1.865 57.668 56.048 -0.409 0.000 1.302 261 H CB -0.176 29.234 29.762 -0.587 0.000 1.373 261 H HN 0.265 nan 8.280 nan 0.000 0.497 262 A N 1.092 123.618 122.820 -0.490 0.000 1.892 262 A HA -0.152 4.169 4.320 0.000 0.000 0.218 262 A C 2.708 180.082 177.584 -0.349 0.000 1.188 262 A CA 2.348 54.099 52.037 -0.477 0.000 0.631 262 A CB -1.567 16.943 19.000 -0.817 0.000 0.822 262 A HN 0.671 nan 8.150 nan 0.000 0.447 263 A N -0.355 122.272 122.820 -0.321 0.000 1.940 263 A HA -0.217 4.103 4.320 0.000 0.000 0.219 263 A C 1.863 179.316 177.584 -0.218 0.000 1.176 263 A CA 2.295 54.199 52.037 -0.223 0.000 0.631 263 A CB -0.683 18.203 19.000 -0.191 0.000 0.814 263 A HN 0.569 nan 8.150 nan 0.000 0.446 264 D N -0.461 119.778 120.400 -0.268 0.000 2.097 264 D HA -0.109 4.531 4.640 0.000 0.000 0.197 264 D C 1.823 177.923 176.300 -0.334 0.000 0.984 264 D CA 1.577 55.404 54.000 -0.287 0.000 0.826 264 D CB -0.156 40.466 40.800 -0.297 0.000 0.973 264 D HN 0.145 nan 8.370 nan 0.000 0.460 265 V N -0.016 119.648 119.914 -0.417 0.000 2.407 265 V HA -0.195 3.925 4.120 0.000 0.000 0.248 265 V C 2.652 178.610 176.094 -0.227 0.000 1.055 265 V CA 1.178 63.254 62.300 -0.375 0.000 1.049 265 V CB -0.380 31.131 31.823 -0.521 0.000 0.662 265 V HN 0.133 nan 8.190 nan 0.000 0.455 266 V N -0.275 119.535 119.914 -0.174 0.000 2.261 266 V HA -0.304 3.816 4.120 0.000 0.000 0.246 266 V C 2.544 178.623 176.094 -0.026 0.000 1.047 266 V CA 2.324 64.580 62.300 -0.074 0.000 1.015 266 V CB -0.683 31.109 31.823 -0.051 0.000 0.642 266 V HN 0.541 nan 8.190 nan 0.000 0.446 267 Q N -0.035 119.728 119.800 -0.062 0.000 2.124 267 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 267 Q C 2.389 178.409 176.000 0.033 0.000 0.977 267 Q CA 2.235 58.037 55.803 -0.002 0.000 0.850 267 Q CB -0.182 28.515 28.738 -0.069 0.000 0.901 267 Q HN 0.670 nan 8.270 nan 0.000 0.429 268 S N -0.096 115.545 115.700 -0.098 0.000 2.368 268 S HA -0.091 4.379 4.470 0.000 0.000 0.224 268 S C 1.980 176.661 174.600 0.136 0.000 1.029 268 S CA 1.532 59.689 58.200 -0.073 0.000 0.988 268 S CB -0.357 62.682 63.200 -0.269 0.000 0.838 268 S HN 0.449 nan 8.310 nan 0.000 0.462 269 T N 0.838 115.414 114.554 0.036 0.000 2.746 269 T HA -0.160 4.190 4.350 0.000 0.000 0.267 269 T C 1.723 176.478 174.700 0.091 0.000 1.039 269 T CA 1.791 63.906 62.100 0.024 0.000 1.142 269 T CB -0.472 68.378 68.868 -0.029 0.000 0.866 269 T HN 0.576 nan 8.240 nan 0.000 0.444 270 H N 0.986 120.075 119.070 0.033 0.000 2.319 270 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 270 H C 1.974 177.361 175.328 0.099 0.000 1.092 270 H CA 1.658 57.737 56.048 0.052 0.000 1.302 270 H CB -0.617 29.171 29.762 0.044 0.000 1.373 270 H HN 0.159 nan 8.280 nan 0.000 0.497 271 V N 0.572 120.509 119.914 0.037 0.000 2.307 271 V HA -0.206 3.914 4.120 0.000 0.000 0.245 271 V C 2.790 178.937 176.094 0.089 0.000 1.045 271 V CA 1.685 64.016 62.300 0.052 0.000 1.024 271 V CB -0.645 31.391 31.823 0.356 0.000 0.651 271 V HN 0.394 nan 8.190 nan 0.000 0.449 272 L N -0.632 120.696 121.223 0.175 0.000 2.079 272 L HA -0.203 4.137 4.340 0.000 0.000 0.210 272 L C 2.427 179.392 176.870 0.158 0.000 1.081 272 L CA 1.502 56.439 54.840 0.162 0.000 0.752 272 L CB -0.553 41.556 42.059 0.084 0.000 0.896 272 L HN 0.309 nan 8.230 nan 0.000 0.433 273 L N -0.843 120.430 121.223 0.083 0.000 2.187 273 L HA -0.185 4.155 4.340 0.000 0.000 0.213 273 L C 2.179 179.105 176.870 0.093 0.000 1.100 273 L CA 0.906 55.800 54.840 0.090 0.000 0.765 273 L CB -0.258 41.819 42.059 0.030 0.000 0.904 273 L HN 0.195 nan 8.230 nan 0.000 0.437 274 S N -1.672 114.037 115.700 0.015 0.000 2.631 274 S HA -0.021 4.449 4.470 0.000 0.000 0.217 274 S C 0.885 175.506 174.600 0.035 0.000 0.958 274 S CA -0.009 58.192 58.200 0.001 0.000 0.920 274 S CB -0.185 62.964 63.200 -0.085 0.000 0.776 274 S HN 0.353 nan 8.310 nan 0.000 0.517 275 T N 3.209 117.810 114.554 0.079 0.000 2.928 275 T HA 0.081 4.431 4.350 0.000 0.000 0.305 275 T C -1.665 173.059 174.700 0.040 0.000 1.035 275 T CA -1.369 60.771 62.100 0.068 0.000 1.145 275 T CB 0.654 69.598 68.868 0.127 0.000 0.963 275 T HN 0.001 nan 8.240 nan 0.000 0.545 276 P HA -0.108 nan 4.420 nan 0.000 0.216 276 P C 1.276 178.566 177.300 -0.017 0.000 1.157 276 P CA 1.485 64.581 63.100 -0.007 0.000 0.880 276 P CB -0.055 31.633 31.700 -0.020 0.000 0.791 277 A N -1.191 121.610 122.820 -0.032 0.000 2.131 277 A HA -0.118 4.202 4.320 0.000 0.000 0.220 277 A C 1.719 179.268 177.584 -0.057 0.000 1.158 277 A CA 1.244 53.246 52.037 -0.058 0.000 0.665 277 A CB -1.334 17.606 19.000 -0.100 0.000 0.795 277 A HN 0.198 nan 8.150 nan 0.000 0.460 278 L N -0.313 120.904 121.223 -0.010 0.000 3.017 278 L HA 0.195 4.535 4.340 0.000 0.000 0.255 278 L C 0.162 177.033 176.870 0.002 0.000 1.247 278 L CA -0.490 54.351 54.840 0.001 0.000 1.038 278 L CB 0.051 42.206 42.059 0.160 0.000 1.380 278 L HN 0.203 nan 8.230 nan 0.000 0.548 279 E N 1.858 122.050 120.200 -0.014 0.000 2.606 279 E HA 0.091 4.441 4.350 0.000 0.000 0.248 279 E C 1.151 177.735 176.600 -0.027 0.000 1.005 279 E CA 0.803 57.198 56.400 -0.008 0.000 0.946 279 E CB 0.446 30.136 29.700 -0.017 0.000 0.928 279 E HN 0.349 nan 8.360 nan 0.000 0.494 280 A N 3.186 126.006 122.820 0.000 0.000 2.771 280 A HA -0.244 4.077 4.320 0.000 0.000 0.294 280 A C 1.229 178.775 177.584 -0.063 0.000 1.500 280 A CA 1.024 53.057 52.037 -0.007 0.000 0.829 280 A CB -2.014 16.979 19.000 -0.012 0.000 0.998 280 A HN 0.450 nan 8.150 nan 0.000 0.526 281 V N -2.108 117.720 119.914 -0.144 0.000 2.535 281 V HA 0.091 4.211 4.120 0.000 0.000 0.246 281 V C 1.076 176.901 176.094 -0.449 0.000 1.045 281 V CA 1.621 63.701 62.300 -0.368 0.000 1.058 281 V CB -0.384 31.068 31.823 -0.619 0.000 0.689 281 V HN 0.544 nan 8.190 nan 0.000 0.461 282 F N 0.684 120.653 119.950 0.032 0.000 2.425 282 F HA 0.499 5.026 4.527 -0.000 0.000 0.331 282 F C 0.966 176.797 175.800 0.053 0.000 1.085 282 F CA -0.965 57.063 58.000 0.046 0.000 1.028 282 F CB 0.946 39.979 39.000 0.054 0.000 1.177 282 F HN -0.066 nan 8.300 nan 0.000 0.487 283 T N -2.250 112.465 114.554 0.267 0.000 2.788 283 T HA 0.115 4.465 4.350 0.000 0.000 0.287 283 T C 0.808 175.632 174.700 0.206 0.000 1.007 283 T CA -0.680 61.531 62.100 0.185 0.000 1.005 283 T CB 0.768 69.736 68.868 0.167 0.000 1.012 283 T HN 0.537 nan 8.240 nan 0.000 0.530 284 D N -0.070 120.443 120.400 0.189 0.000 2.178 284 D HA -0.069 4.571 4.640 0.000 0.000 0.201 284 D C 1.900 178.452 176.300 0.420 0.000 0.980 284 D CA 0.691 54.841 54.000 0.251 0.000 0.842 284 D CB -0.128 40.743 40.800 0.119 0.000 0.948 284 D HN 0.375 nan 8.370 nan 0.000 0.472 285 L N 1.477 122.943 121.223 0.404 0.000 2.056 285 L HA -0.133 4.207 4.340 0.000 0.000 0.207 285 L C 1.974 178.896 176.870 0.087 0.000 1.078 285 L CA 1.663 56.629 54.840 0.209 0.000 0.749 285 L CB -0.336 41.815 42.059 0.154 0.000 0.901 285 L HN -0.067 nan 8.230 nan 0.000 0.433 286 E N -0.579 119.704 120.200 0.138 0.000 2.106 286 E HA -0.208 4.142 4.350 0.000 0.000 0.192 286 E C 2.271 178.878 176.600 0.013 0.000 0.984 286 E CA 1.476 57.933 56.400 0.095 0.000 0.806 286 E CB -0.184 29.635 29.700 0.199 0.000 0.750 286 E HN 0.537 nan 8.360 nan 0.000 0.458 287 I N 0.751 121.359 120.570 0.063 0.000 2.252 287 I HA -0.238 3.932 4.170 0.000 0.000 0.245 287 I C 2.420 178.548 176.117 0.018 0.000 1.102 287 I CA 0.479 61.793 61.300 0.023 0.000 1.385 287 I CB -0.108 37.943 38.000 0.085 0.000 1.064 287 I HN 0.132 nan 8.210 nan 0.000 0.414 288 L N 1.258 122.501 121.223 0.034 0.000 2.017 288 L HA -0.177 4.163 4.340 0.000 0.000 0.208 288 L C 2.591 179.502 176.870 0.069 0.000 1.073 288 L CA 2.228 57.062 54.840 -0.010 0.000 0.745 288 L CB -0.823 41.133 42.059 -0.173 0.000 0.894 288 L HN 0.193 nan 8.230 nan 0.000 0.432 289 A N -0.392 122.444 122.820 0.027 0.000 1.883 289 A HA -0.172 4.149 4.320 0.000 0.000 0.217 289 A C 2.472 180.126 177.584 0.117 0.000 1.186 289 A CA 2.216 54.303 52.037 0.083 0.000 0.624 289 A CB -1.344 17.678 19.000 0.037 0.000 0.822 289 A HN 0.618 nan 8.150 nan 0.000 0.444 290 A N -0.148 122.689 122.820 0.028 0.000 1.883 290 A HA -0.123 4.197 4.320 0.000 0.000 0.217 290 A C 2.156 179.761 177.584 0.035 0.000 1.186 290 A CA 1.671 53.699 52.037 -0.015 0.000 0.624 290 A CB -0.642 18.288 19.000 -0.118 0.000 0.822 290 A HN 0.519 nan 8.150 nan 0.000 0.444 291 I N -2.095 118.523 120.570 0.079 0.000 2.252 291 I HA -0.196 3.974 4.170 0.000 0.000 0.245 291 I C 2.359 178.604 176.117 0.214 0.000 1.102 291 I CA 1.455 62.832 61.300 0.129 0.000 1.385 291 I CB -0.339 37.741 38.000 0.133 0.000 1.064 291 I HN 0.434 nan 8.210 nan 0.000 0.414 292 F N 1.941 121.982 119.950 0.151 0.000 2.134 292 F HA -0.186 4.341 4.527 0.000 0.000 0.299 292 F C 2.458 178.322 175.800 0.106 0.000 1.097 292 F CA 1.271 59.387 58.000 0.193 0.000 1.264 292 F CB -0.386 38.776 39.000 0.269 0.000 1.001 292 F HN -0.008 nan 8.300 nan 0.000 0.479 293 A N -0.456 122.396 122.820 0.053 0.000 1.902 293 A HA -0.175 4.145 4.320 0.000 0.000 0.217 293 A C 2.383 179.925 177.584 -0.069 0.000 1.181 293 A CA 2.082 54.084 52.037 -0.058 0.000 0.623 293 A CB -1.306 17.716 19.000 0.037 0.000 0.818 293 A HN 0.432 nan 8.150 nan 0.000 0.443 294 S N -0.002 115.675 115.700 -0.038 0.000 2.359 294 S HA -0.106 4.364 4.470 0.000 0.000 0.224 294 S C 2.325 176.942 174.600 0.028 0.000 1.035 294 S CA 1.320 59.492 58.200 -0.048 0.000 1.018 294 S CB -0.586 62.567 63.200 -0.078 0.000 0.876 294 S HN 0.839 nan 8.310 nan 0.000 0.448 295 A N 1.645 124.442 122.820 -0.038 0.000 1.940 295 A HA -0.096 4.224 4.320 0.000 0.000 0.219 295 A C 2.061 179.623 177.584 -0.038 0.000 1.176 295 A CA 1.701 53.709 52.037 -0.048 0.000 0.631 295 A CB -0.761 18.218 19.000 -0.035 0.000 0.814 295 A HN 0.722 nan 8.150 nan 0.000 0.446 296 I N -3.826 116.631 120.570 -0.189 0.000 3.956 296 I HA 0.098 4.268 4.170 0.000 0.000 0.333 296 I C 1.859 177.886 176.117 -0.150 0.000 1.302 296 I CA 0.636 61.816 61.300 -0.200 0.000 1.122 296 I CB -0.505 37.229 38.000 -0.443 0.000 1.013 296 I HN 0.479 nan 8.210 nan 0.000 0.405 297 H N 1.224 120.217 119.070 -0.128 0.000 2.496 297 H HA -0.192 4.364 4.556 0.000 0.000 0.296 297 H C 0.116 175.296 175.328 -0.246 0.000 1.107 297 H CA 1.883 57.871 56.048 -0.099 0.000 1.263 297 H CB -0.118 29.613 29.762 -0.053 0.000 1.369 297 H HN 0.446 nan 8.280 nan 0.000 0.541 298 D N 0.700 120.564 120.400 -0.893 0.000 2.562 298 D HA 0.100 4.740 4.640 0.000 0.000 0.246 298 D C -0.013 175.778 176.300 -0.850 0.000 1.347 298 D CA -0.266 53.039 54.000 -1.159 0.000 0.800 298 D CB 0.836 41.334 40.800 -0.504 0.000 1.111 298 D HN 0.128 nan 8.370 nan 0.000 0.508 299 V N 1.653 121.058 119.914 -0.848 0.000 2.720 299 V HA -0.081 4.039 4.120 0.000 0.000 0.307 299 V C 0.704 176.531 176.094 -0.444 0.000 1.071 299 V CA 1.094 62.694 62.300 -1.167 0.000 1.199 299 V CB 0.558 31.913 31.823 -0.779 0.000 0.900 299 V HN 0.405 nan 8.190 nan 0.000 0.494 300 D N 2.879 123.031 120.400 -0.414 0.000 2.870 300 D HA -0.224 4.417 4.640 0.000 0.000 0.228 300 D C 0.069 176.290 176.300 -0.131 0.000 1.147 300 D CA 1.303 55.243 54.000 -0.100 0.000 0.757 300 D CB -1.418 39.452 40.800 0.117 0.000 1.091 300 D HN 0.909 nan 8.370 nan 0.000 0.429 301 H N 0.021 118.928 119.070 -0.272 0.000 2.848 301 H HA 0.168 4.724 4.556 0.000 0.000 0.317 301 H C -1.458 173.666 175.328 -0.341 0.000 1.046 301 H CA -0.726 55.264 56.048 -0.097 0.000 1.470 301 H CB 1.307 31.060 29.762 -0.015 0.000 1.483 301 H HN 0.129 nan 8.280 nan 0.000 0.548 302 P HA 0.041 nan 4.420 nan 0.000 0.236 302 P C 0.677 178.127 177.300 0.250 0.000 1.177 302 P CA 1.360 64.551 63.100 0.152 0.000 0.773 302 P CB 0.593 32.362 31.700 0.115 0.000 0.878 303 G N -0.496 108.565 108.800 0.434 0.000 2.157 303 G HA2 -0.167 3.793 3.960 0.000 0.000 0.239 303 G HA3 -0.167 3.793 3.960 0.000 0.000 0.239 303 G C 0.061 175.056 174.900 0.157 0.000 0.982 303 G CA 0.060 45.309 45.100 0.248 0.000 0.650 303 G HN 0.544 nan 8.290 nan 0.000 0.527 304 V N -1.250 118.743 119.914 0.132 0.000 2.960 304 V HA 0.952 5.072 4.120 0.000 0.000 0.315 304 V C 0.661 176.803 176.094 0.080 0.000 1.087 304 V CA -0.164 62.107 62.300 -0.049 0.000 0.982 304 V CB 1.524 33.150 31.823 -0.330 0.000 1.039 304 V HN 1.376 nan 8.190 nan 0.000 0.437 305 S N 1.460 117.201 115.700 0.068 0.000 2.614 305 S HA 0.257 4.727 4.470 0.000 0.000 0.265 305 S C 0.764 175.418 174.600 0.090 0.000 1.303 305 S CA -0.139 58.106 58.200 0.076 0.000 1.000 305 S CB 0.583 63.803 63.200 0.033 0.000 0.935 305 S HN 0.789 nan 8.310 nan 0.000 0.551 306 N N 0.820 119.544 118.700 0.041 0.000 2.120 306 N HA -0.142 4.598 4.740 0.000 0.000 0.188 306 N C 1.745 177.284 175.510 0.048 0.000 1.024 306 N CA 1.512 54.576 53.050 0.023 0.000 0.852 306 N CB -0.785 37.706 38.487 0.007 0.000 1.003 306 N HN 0.775 nan 8.380 nan 0.000 0.424 307 Q N 0.210 120.041 119.800 0.053 0.000 2.096 307 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 307 Q C 1.862 177.896 176.000 0.057 0.000 0.982 307 Q CA 1.244 57.072 55.803 0.041 0.000 0.850 307 Q CB -0.596 28.161 28.738 0.031 0.000 0.901 307 Q HN 0.411 nan 8.270 nan 0.000 0.422 308 F N -0.205 119.729 119.950 -0.026 0.000 2.075 308 F HA -0.157 4.370 4.527 0.000 0.000 0.297 308 F C 1.613 177.404 175.800 -0.014 0.000 1.113 308 F CA 1.406 59.396 58.000 -0.017 0.000 1.218 308 F CB -0.211 38.783 39.000 -0.009 0.000 0.984 308 F HN 0.099 nan 8.300 nan 0.000 0.472 309 L N -0.031 121.289 121.223 0.160 0.000 2.127 309 L HA -0.260 4.080 4.340 0.000 0.000 0.211 309 L C 2.400 179.236 176.870 -0.056 0.000 1.089 309 L CA 1.360 56.231 54.840 0.052 0.000 0.757 309 L CB -0.658 41.440 42.059 0.066 0.000 0.899 309 L HN 0.256 nan 8.230 nan 0.000 0.434 310 I N -0.412 120.129 120.570 -0.047 0.000 2.193 310 I HA -0.228 3.942 4.170 0.000 0.000 0.240 310 I C 2.115 178.172 176.117 -0.100 0.000 1.084 310 I CA 0.966 62.233 61.300 -0.054 0.000 1.365 310 I CB -0.367 37.617 38.000 -0.027 0.000 1.064 310 I HN 0.307 nan 8.210 nan 0.000 0.410 311 N N 0.513 119.128 118.700 -0.142 0.000 2.289 311 N HA -0.130 4.610 4.740 0.000 0.000 0.184 311 N C 1.680 177.047 175.510 -0.237 0.000 1.016 311 N CA 1.899 54.846 53.050 -0.171 0.000 0.872 311 N CB -0.537 37.846 38.487 -0.174 0.000 0.973 311 N HN 0.450 nan 8.380 nan 0.000 0.433 312 T N -1.726 112.615 114.554 -0.356 0.000 3.144 312 T HA 0.099 4.449 4.350 0.000 0.000 0.249 312 T C 0.216 174.807 174.700 -0.181 0.000 1.089 312 T CA -0.419 61.475 62.100 -0.343 0.000 0.989 312 T CB -0.229 68.295 68.868 -0.572 0.000 0.992 312 T HN 0.044 nan 8.240 nan 0.000 0.540 313 N N 2.176 120.795 118.700 -0.135 0.000 2.727 313 N HA -0.163 4.577 4.740 0.000 0.000 0.249 313 N C 0.089 175.560 175.510 -0.064 0.000 1.048 313 N CA 1.058 54.059 53.050 -0.082 0.000 0.714 313 N CB -1.934 36.514 38.487 -0.067 0.000 0.959 313 N HN 0.913 nan 8.380 nan 0.000 0.544 314 S N -0.910 114.752 115.700 -0.062 0.000 2.576 314 S HA 0.120 4.590 4.470 0.000 0.000 0.272 314 S C 1.335 175.916 174.600 -0.033 0.000 1.352 314 S CA -0.410 57.770 58.200 -0.033 0.000 1.021 314 S CB 1.628 64.823 63.200 -0.009 0.000 0.887 314 S HN 0.129 nan 8.310 nan 0.000 0.542 315 E N 0.125 120.307 120.200 -0.031 0.000 2.150 315 E HA -0.070 4.280 4.350 0.000 0.000 0.193 315 E C 1.724 178.289 176.600 -0.058 0.000 0.985 315 E CA 0.566 56.940 56.400 -0.044 0.000 0.814 315 E CB -0.383 29.294 29.700 -0.039 0.000 0.752 315 E HN 0.629 nan 8.360 nan 0.000 0.466 316 L N 0.624 121.816 121.223 -0.051 0.000 2.093 316 L HA -0.057 4.283 4.340 0.000 0.000 0.208 316 L C 2.166 179.061 176.870 0.041 0.000 1.085 316 L CA 1.684 56.505 54.840 -0.032 0.000 0.755 316 L CB -0.771 41.239 42.059 -0.080 0.000 0.904 316 L HN 0.016 nan 8.230 nan 0.000 0.435 317 A N -1.233 121.596 122.820 0.016 0.000 1.968 317 A HA -0.137 4.183 4.320 0.000 0.000 0.217 317 A C 2.317 179.907 177.584 0.010 0.000 1.169 317 A CA 1.455 53.511 52.037 0.031 0.000 0.638 317 A CB -0.701 18.299 19.000 0.000 0.000 0.812 317 A HN 0.437 nan 8.150 nan 0.000 0.446 318 L N -1.208 119.999 121.223 -0.027 0.000 2.046 318 L HA -0.179 4.161 4.340 0.000 0.000 0.208 318 L C 2.637 179.461 176.870 -0.076 0.000 1.077 318 L CA 2.160 56.973 54.840 -0.044 0.000 0.747 318 L CB -0.215 41.813 42.059 -0.051 0.000 0.896 318 L HN 0.559 nan 8.230 nan 0.000 0.432 319 M N -0.792 118.726 119.600 -0.135 0.000 2.080 319 M HA -0.272 4.208 4.480 0.000 0.000 0.260 319 M C 1.128 177.206 176.300 -0.369 0.000 1.068 319 M CA 1.994 57.115 55.300 -0.299 0.000 1.109 319 M CB -0.301 32.022 32.600 -0.463 0.000 1.342 319 M HN 0.187 nan 8.290 nan 0.000 0.405 320 Y N 0.966 121.255 120.300 -0.019 0.000 2.571 320 Y HA 0.314 4.864 4.550 -0.000 0.000 0.275 320 Y C 0.218 176.111 175.900 -0.012 0.000 1.179 320 Y CA -0.637 57.456 58.100 -0.012 0.000 1.242 320 Y CB -0.725 37.727 38.460 -0.015 0.000 1.126 320 Y HN 0.356 nan 8.280 nan 0.000 0.524 321 N N 1.415 120.160 118.700 0.075 0.000 2.714 321 N HA -0.250 4.490 4.740 0.000 0.000 0.252 321 N C -0.614 174.928 175.510 0.054 0.000 1.014 321 N CA 1.389 54.467 53.050 0.047 0.000 0.735 321 N CB -1.047 37.463 38.487 0.040 0.000 0.924 321 N HN 0.518 nan 8.380 nan 0.000 0.540 322 D N -2.538 117.895 120.400 0.056 0.000 3.018 322 D HA -0.171 4.469 4.640 0.000 0.000 0.224 322 D C -0.686 175.637 176.300 0.038 0.000 1.185 322 D CA 1.433 55.456 54.000 0.038 0.000 0.858 322 D CB -1.493 39.317 40.800 0.017 0.000 1.112 322 D HN 0.475 nan 8.370 nan 0.000 0.415 323 S N -0.222 115.513 115.700 0.058 0.000 2.461 323 S HA 0.392 4.862 4.470 0.000 0.000 0.322 323 S C 0.458 175.062 174.600 0.005 0.000 1.063 323 S CA -0.445 57.778 58.200 0.037 0.000 1.120 323 S CB 1.858 65.087 63.200 0.049 0.000 0.968 323 S HN 0.177 nan 8.310 nan 0.000 0.467 324 S N 1.334 117.024 115.700 -0.017 0.000 3.559 324 S HA -0.147 4.323 4.470 0.000 0.000 0.369 324 S C 1.456 175.967 174.600 -0.148 0.000 0.987 324 S CA 0.447 58.612 58.200 -0.058 0.000 1.187 324 S CB -1.765 61.402 63.200 -0.055 0.000 0.914 324 S HN 0.637 nan 8.310 nan 0.000 0.480 325 V N 0.475 120.329 119.914 -0.101 0.000 2.231 325 V HA -0.311 3.809 4.120 0.000 0.000 0.250 325 V C 2.268 178.194 176.094 -0.279 0.000 1.058 325 V CA 2.678 64.904 62.300 -0.123 0.000 1.022 325 V CB -0.570 31.244 31.823 -0.016 0.000 0.640 325 V HN 0.673 nan 8.190 nan 0.000 0.445 326 L N -0.655 120.408 121.223 -0.267 0.000 1.994 326 L HA -0.190 4.150 4.340 0.000 0.000 0.208 326 L C 2.685 179.123 176.870 -0.721 0.000 1.071 326 L CA 1.687 56.237 54.840 -0.484 0.000 0.745 326 L CB -0.643 41.181 42.059 -0.392 0.000 0.892 326 L HN 0.307 nan 8.230 nan 0.000 0.431 327 E N 0.075 120.084 120.200 -0.318 0.000 2.130 327 E HA -0.217 4.133 4.350 0.000 0.000 0.196 327 E C 1.965 178.445 176.600 -0.201 0.000 0.998 327 E CA 1.096 57.438 56.400 -0.097 0.000 0.806 327 E CB -0.315 29.399 29.700 0.023 0.000 0.738 327 E HN 0.349 nan 8.360 nan 0.000 0.459 328 N N -0.258 118.219 118.700 -0.371 0.000 2.142 328 N HA -0.171 4.569 4.740 0.000 0.000 0.186 328 N C 1.804 177.056 175.510 -0.429 0.000 1.023 328 N CA 1.234 53.987 53.050 -0.494 0.000 0.852 328 N CB -0.289 37.550 38.487 -1.081 0.000 0.998 328 N HN 0.265 nan 8.380 nan 0.000 0.424 329 H N 1.057 119.761 119.070 -0.609 0.000 2.321 329 H HA -0.078 4.478 4.556 0.000 0.000 0.300 329 H C 1.842 177.074 175.328 -0.161 0.000 1.087 329 H CA 1.846 57.727 56.048 -0.279 0.000 1.319 329 H CB -0.224 29.378 29.762 -0.268 0.000 1.379 329 H HN 0.314 nan 8.280 nan 0.000 0.501 330 H N 0.066 119.017 119.070 -0.198 0.000 2.289 330 H HA -0.137 4.419 4.556 0.000 0.000 0.296 330 H C 2.726 177.932 175.328 -0.204 0.000 1.091 330 H CA 1.543 57.441 56.048 -0.249 0.000 1.274 330 H CB -0.767 28.898 29.762 -0.161 0.000 1.364 330 H HN 0.342 nan 8.280 nan 0.000 0.490 331 L N 0.237 121.470 121.223 0.016 0.000 2.012 331 L HA -0.210 4.130 4.340 0.000 0.000 0.210 331 L C 2.921 179.902 176.870 0.185 0.000 1.073 331 L CA 1.174 56.059 54.840 0.075 0.000 0.748 331 L CB -0.582 41.592 42.059 0.192 0.000 0.891 331 L HN 0.252 nan 8.230 nan 0.000 0.431 332 A N -0.431 122.470 122.820 0.135 0.000 1.865 332 A HA -0.190 4.130 4.320 0.000 0.000 0.217 332 A C 2.309 179.950 177.584 0.095 0.000 1.191 332 A CA 2.161 54.303 52.037 0.174 0.000 0.623 332 A CB -0.978 18.134 19.000 0.186 0.000 0.826 332 A HN 0.208 nan 8.150 nan 0.000 0.444 333 V N -0.092 119.767 119.914 -0.091 0.000 2.343 333 V HA -0.175 3.945 4.120 0.000 0.000 0.247 333 V C 2.829 178.873 176.094 -0.083 0.000 1.051 333 V CA 1.988 64.204 62.300 -0.138 0.000 1.036 333 V CB -1.533 30.110 31.823 -0.300 0.000 0.654 333 V HN 0.632 nan 8.190 nan 0.000 0.451 334 G N -0.872 107.868 108.800 -0.100 0.000 2.422 334 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 334 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 334 G C 1.442 176.413 174.900 0.117 0.000 1.146 334 G CA 0.795 45.848 45.100 -0.078 0.000 0.769 334 G HN 0.451 nan 8.290 nan 0.000 0.547 335 F N 0.825 120.896 119.950 0.201 0.000 2.234 335 F HA 0.165 4.692 4.527 0.000 0.000 0.296 335 F C 2.477 178.374 175.800 0.162 0.000 1.089 335 F CA 1.165 59.299 58.000 0.224 0.000 1.343 335 F CB -0.207 38.888 39.000 0.157 0.000 1.040 335 F HN 0.040 nan 8.300 nan 0.000 0.498 336 K N 1.087 121.659 120.400 0.287 0.000 2.063 336 K HA -0.140 4.180 4.320 0.000 0.000 0.208 336 K C 1.852 178.542 176.600 0.150 0.000 1.048 336 K CA 1.487 57.877 56.287 0.173 0.000 0.928 336 K CB -0.739 31.823 32.500 0.104 0.000 0.713 336 K HN 0.266 nan 8.250 nan 0.000 0.442 337 L N 0.421 121.727 121.223 0.138 0.000 2.261 337 L HA -0.149 4.191 4.340 0.000 0.000 0.216 337 L C 2.116 179.167 176.870 0.301 0.000 1.114 337 L CA 0.761 55.685 54.840 0.139 0.000 0.777 337 L CB -0.390 41.676 42.059 0.011 0.000 0.910 337 L HN 0.197 nan 8.230 nan 0.000 0.440 338 L N -0.830 120.594 121.223 0.335 0.000 2.201 338 L HA -0.199 4.141 4.340 0.000 0.000 0.212 338 L C 2.509 179.461 176.870 0.137 0.000 1.105 338 L CA 0.969 55.927 54.840 0.197 0.000 0.775 338 L CB -0.359 41.787 42.059 0.144 0.000 0.913 338 L HN 0.340 nan 8.230 nan 0.000 0.440 339 Q N -0.148 119.734 119.800 0.138 0.000 2.291 339 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 339 Q C 0.664 176.713 176.000 0.081 0.000 0.970 339 Q CA 0.570 56.431 55.803 0.096 0.000 0.876 339 Q CB 0.066 28.857 28.738 0.089 0.000 0.935 339 Q HN 0.586 nan 8.270 nan 0.000 0.455 340 E N 1.154 121.410 120.200 0.093 0.000 2.973 340 E HA -0.050 4.300 4.350 0.000 0.000 0.279 340 E C 0.020 176.660 176.600 0.067 0.000 1.473 340 E CA -0.399 56.047 56.400 0.077 0.000 1.251 340 E CB 0.213 29.962 29.700 0.082 0.000 1.063 340 E HN -0.047 nan 8.360 nan 0.000 0.685 341 E N 2.733 122.968 120.200 0.057 0.000 2.614 341 E HA -0.149 4.201 4.350 0.000 0.000 0.245 341 E C -0.241 176.387 176.600 0.047 0.000 1.039 341 E CA 0.154 56.582 56.400 0.045 0.000 0.948 341 E CB -0.652 29.072 29.700 0.039 0.000 0.937 341 E HN 0.578 nan 8.360 nan 0.000 0.498 342 N N 3.346 122.068 118.700 0.037 0.000 2.693 342 N HA -0.312 4.428 4.740 0.000 0.000 0.255 342 N C -0.261 175.271 175.510 0.037 0.000 0.975 342 N CA 1.183 54.250 53.050 0.028 0.000 0.792 342 N CB -1.846 36.653 38.487 0.020 0.000 0.931 342 N HN 0.415 nan 8.380 nan 0.000 0.541 343 C N -1.369 117.970 119.300 0.065 0.000 2.780 343 C HA 0.115 4.575 4.460 0.000 0.000 0.267 343 C C 1.020 176.016 174.990 0.010 0.000 1.266 343 C CA 0.057 59.155 59.018 0.134 0.000 1.709 343 C CB -1.037 26.842 27.740 0.231 0.000 1.975 343 C HN 0.563 nan 8.230 nan 0.000 0.582 344 D N 1.896 122.275 120.400 -0.035 0.000 2.498 344 D HA 0.076 4.716 4.640 0.000 0.000 0.229 344 D C 1.353 177.527 176.300 -0.210 0.000 1.188 344 D CA -0.144 53.787 54.000 -0.114 0.000 1.028 344 D CB -0.254 40.537 40.800 -0.015 0.000 1.087 344 D HN 0.597 nan 8.370 nan 0.000 0.510 345 I N -1.215 119.073 120.570 -0.470 0.000 2.916 345 I HA -0.074 4.096 4.170 0.000 0.000 0.267 345 I C 0.536 176.348 176.117 -0.509 0.000 1.263 345 I CA 0.683 61.667 61.300 -0.527 0.000 1.471 345 I CB -0.385 37.161 38.000 -0.757 0.000 1.089 345 I HN 0.054 nan 8.210 nan 0.000 0.468 346 F N 2.051 121.895 119.950 -0.176 0.000 2.727 346 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 346 F C 2.442 178.196 175.800 -0.078 0.000 1.097 346 F CA -0.161 57.745 58.000 -0.156 0.000 1.330 346 F CB -0.641 38.221 39.000 -0.231 0.000 1.084 346 F HN 0.202 nan 8.300 nan 0.000 0.578 347 Q N 0.272 120.114 119.800 0.070 0.000 2.242 347 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 347 Q C 0.440 176.480 176.000 0.068 0.000 0.992 347 Q CA 2.021 57.858 55.803 0.056 0.000 0.889 347 Q CB -0.580 28.174 28.738 0.026 0.000 0.913 347 Q HN 0.276 nan 8.270 nan 0.000 0.422 348 N N 0.411 119.164 118.700 0.089 0.000 2.321 348 N HA 0.278 5.018 4.740 0.000 0.000 0.242 348 N C -0.708 174.878 175.510 0.126 0.000 1.141 348 N CA 0.103 53.211 53.050 0.096 0.000 0.864 348 N CB 0.540 39.084 38.487 0.096 0.000 1.100 348 N HN 0.252 nan 8.380 nan 0.000 0.510 349 L N 0.689 121.984 121.223 0.119 0.000 2.360 349 L HA 0.346 4.686 4.340 0.000 0.000 0.271 349 L C 1.217 178.124 176.870 0.062 0.000 1.057 349 L CA -0.747 54.161 54.840 0.114 0.000 0.803 349 L CB 1.215 43.305 42.059 0.052 0.000 1.207 349 L HN 0.054 nan 8.230 nan 0.000 0.445 350 T N -1.974 112.615 114.554 0.059 0.000 2.856 350 T HA 0.020 4.370 4.350 0.000 0.000 0.306 350 T C 1.023 175.725 174.700 0.003 0.000 1.062 350 T CA -0.346 61.772 62.100 0.031 0.000 1.083 350 T CB 1.058 69.944 68.868 0.031 0.000 0.984 350 T HN 0.744 nan 8.240 nan 0.000 0.542 351 K N 1.083 121.480 120.400 -0.004 0.000 2.074 351 K HA -0.211 4.109 4.320 0.000 0.000 0.209 351 K C 2.110 178.687 176.600 -0.037 0.000 1.048 351 K CA 1.739 58.013 56.287 -0.022 0.000 0.926 351 K CB -0.183 32.306 32.500 -0.018 0.000 0.713 351 K HN 0.673 nan 8.250 nan 0.000 0.444 352 K N 0.419 120.802 120.400 -0.028 0.000 2.057 352 K HA -0.150 4.170 4.320 0.000 0.000 0.207 352 K C 2.313 178.885 176.600 -0.047 0.000 1.049 352 K CA 1.742 58.007 56.287 -0.036 0.000 0.931 352 K CB -0.048 32.440 32.500 -0.022 0.000 0.714 352 K HN 0.268 nan 8.250 nan 0.000 0.440 353 Q N 0.359 120.138 119.800 -0.033 0.000 2.079 353 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 353 Q C 2.135 178.059 176.000 -0.128 0.000 0.974 353 Q CA 1.283 57.056 55.803 -0.050 0.000 0.840 353 Q CB -0.089 28.649 28.738 -0.000 0.000 0.898 353 Q HN 0.260 nan 8.270 nan 0.000 0.430 354 R N 0.667 121.090 120.500 -0.129 0.000 2.096 354 R HA -0.165 4.175 4.340 0.000 0.000 0.235 354 R C 2.288 178.476 176.300 -0.186 0.000 1.127 354 R CA 1.453 57.437 56.100 -0.194 0.000 0.968 354 R CB -0.158 30.066 30.300 -0.127 0.000 0.861 354 R HN 0.357 nan 8.270 nan 0.000 0.440 355 Q N -0.085 119.636 119.800 -0.131 0.000 2.079 355 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 355 Q C 2.236 178.164 176.000 -0.119 0.000 0.974 355 Q CA 1.659 57.389 55.803 -0.123 0.000 0.840 355 Q CB 0.038 28.718 28.738 -0.096 0.000 0.898 355 Q HN 0.238 nan 8.270 nan 0.000 0.430 356 S N 1.217 116.851 115.700 -0.109 0.000 2.356 356 S HA -0.137 4.333 4.470 0.000 0.000 0.223 356 S C 1.910 176.469 174.600 -0.069 0.000 1.032 356 S CA 0.910 59.057 58.200 -0.088 0.000 1.005 356 S CB -0.293 62.869 63.200 -0.063 0.000 0.867 356 S HN 0.266 nan 8.310 nan 0.000 0.449 357 L N 1.797 122.938 121.223 -0.137 0.000 2.042 357 L HA -0.100 4.240 4.340 0.000 0.000 0.210 357 L C 2.495 179.323 176.870 -0.070 0.000 1.076 357 L CA 1.651 56.388 54.840 -0.173 0.000 0.749 357 L CB -0.266 41.528 42.059 -0.443 0.000 0.893 357 L HN 0.169 nan 8.230 nan 0.000 0.432 358 R N -0.433 120.006 120.500 -0.103 0.000 2.081 358 R HA -0.208 4.132 4.340 0.000 0.000 0.235 358 R C 2.449 178.772 176.300 0.039 0.000 1.131 358 R CA 1.688 57.765 56.100 -0.038 0.000 0.960 358 R CB -0.218 29.913 30.300 -0.281 0.000 0.856 358 R HN 0.305 nan 8.270 nan 0.000 0.436 359 K N 0.193 120.592 120.400 -0.003 0.000 2.026 359 K HA -0.144 4.176 4.320 0.000 0.000 0.208 359 K C 2.167 178.847 176.600 0.132 0.000 1.048 359 K CA 1.883 58.195 56.287 0.042 0.000 0.929 359 K CB -0.072 32.425 32.500 -0.005 0.000 0.713 359 K HN 0.244 nan 8.250 nan 0.000 0.439 360 M N 0.302 119.993 119.600 0.151 0.000 2.086 360 M HA -0.179 4.301 4.480 0.000 0.000 0.261 360 M C 2.237 178.631 176.300 0.156 0.000 1.067 360 M CA 1.305 56.715 55.300 0.184 0.000 1.116 360 M CB -0.273 32.427 32.600 0.168 0.000 1.348 360 M HN -0.049 nan 8.290 nan 0.000 0.407 361 V N 0.861 120.891 119.914 0.194 0.000 2.287 361 V HA -0.275 3.845 4.120 0.000 0.000 0.248 361 V C 2.227 178.462 176.094 0.234 0.000 1.053 361 V CA 1.825 64.270 62.300 0.242 0.000 1.027 361 V CB -0.567 31.495 31.823 0.399 0.000 0.646 361 V HN 0.430 nan 8.190 nan 0.000 0.447 362 I N 0.034 120.774 120.570 0.283 0.000 2.226 362 I HA -0.238 3.932 4.170 0.000 0.000 0.245 362 I C 2.277 178.478 176.117 0.140 0.000 1.100 362 I CA 1.647 63.084 61.300 0.228 0.000 1.374 362 I CB -0.508 37.599 38.000 0.179 0.000 1.057 362 I HN 0.323 nan 8.210 nan 0.000 0.413 363 D N 0.858 121.334 120.400 0.126 0.000 2.144 363 D HA -0.115 4.525 4.640 0.000 0.000 0.199 363 D C 2.237 178.574 176.300 0.062 0.000 0.984 363 D CA 1.301 55.356 54.000 0.092 0.000 0.834 363 D CB -0.087 40.779 40.800 0.111 0.000 0.955 363 D HN 0.348 nan 8.370 nan 0.000 0.465 364 I N 0.201 120.811 120.570 0.066 0.000 2.193 364 I HA -0.196 3.974 4.170 0.000 0.000 0.240 364 I C 2.397 178.544 176.117 0.049 0.000 1.084 364 I CA 0.540 61.861 61.300 0.036 0.000 1.365 364 I CB -0.185 37.830 38.000 0.025 0.000 1.064 364 I HN -0.133 nan 8.210 nan 0.000 0.410 365 V N 1.218 121.178 119.914 0.076 0.000 2.407 365 V HA -0.264 3.856 4.120 0.000 0.000 0.248 365 V C 2.339 178.493 176.094 0.101 0.000 1.055 365 V CA 1.592 63.952 62.300 0.101 0.000 1.049 365 V CB -0.541 31.345 31.823 0.104 0.000 0.662 365 V HN 0.390 nan 8.190 nan 0.000 0.455 366 L N 0.033 121.302 121.223 0.076 0.000 2.362 366 L HA -0.063 4.277 4.340 0.000 0.000 0.219 366 L C 2.392 179.285 176.870 0.038 0.000 1.134 366 L CA 1.069 55.940 54.840 0.053 0.000 0.807 366 L CB -0.536 41.547 42.059 0.042 0.000 0.927 366 L HN 0.377 nan 8.230 nan 0.000 0.447 367 A N -0.542 122.295 122.820 0.028 0.000 2.208 367 A HA -0.058 4.262 4.320 0.000 0.000 0.209 367 A C 2.144 179.720 177.584 -0.013 0.000 1.161 367 A CA 1.107 53.131 52.037 -0.020 0.000 0.782 367 A CB -0.534 18.439 19.000 -0.044 0.000 0.816 367 A HN 0.452 nan 8.150 nan 0.000 0.477 368 T N -2.404 112.202 114.554 0.087 0.000 3.113 368 T HA 0.013 4.363 4.350 0.000 0.000 0.256 368 T C 0.469 175.292 174.700 0.205 0.000 1.131 368 T CA 0.369 62.584 62.100 0.193 0.000 1.074 368 T CB -0.399 68.618 68.868 0.248 0.000 0.944 368 T HN 0.288 nan 8.240 nan 0.000 0.516 369 D N 1.309 121.784 120.400 0.126 0.000 2.382 369 D HA 0.058 4.698 4.640 0.000 0.000 0.259 369 D C 1.207 177.582 176.300 0.125 0.000 1.224 369 D CA -0.376 53.693 54.000 0.116 0.000 0.894 369 D CB 0.686 41.523 40.800 0.062 0.000 1.127 369 D HN -0.060 nan 8.370 nan 0.000 0.487 370 M N 2.613 122.315 119.600 0.169 0.000 2.346 370 M HA -0.157 4.323 4.480 0.000 0.000 0.263 370 M C 1.872 178.270 176.300 0.163 0.000 1.064 370 M CA 0.896 56.315 55.300 0.200 0.000 1.083 370 M CB -1.106 31.607 32.600 0.189 0.000 1.399 370 M HN 0.537 nan 8.290 nan 0.000 0.435 371 S N -0.769 114.996 115.700 0.108 0.000 2.555 371 S HA -0.037 4.433 4.470 0.000 0.000 0.230 371 S C 1.416 176.058 174.600 0.070 0.000 0.978 371 S CA 0.503 58.755 58.200 0.085 0.000 0.934 371 S CB -0.234 63.000 63.200 0.056 0.000 0.766 371 S HN 0.508 nan 8.310 nan 0.000 0.533 372 K N -0.271 120.164 120.400 0.058 0.000 2.358 372 K HA 0.167 4.487 4.320 0.000 0.000 0.200 372 K C 1.291 177.875 176.600 -0.027 0.000 1.030 372 K CA 0.147 56.436 56.287 0.004 0.000 1.097 372 K CB -0.024 32.460 32.500 -0.026 0.000 0.862 372 K HN 0.472 nan 8.250 nan 0.000 0.534 373 H N 1.874 120.916 119.070 -0.046 0.000 2.290 373 H HA -0.098 4.458 4.556 0.000 0.000 0.298 373 H C 1.971 177.299 175.328 -0.000 0.000 1.087 373 H CA 1.941 57.968 56.048 -0.035 0.000 1.291 373 H CB 0.184 30.026 29.762 0.133 0.000 1.369 373 H HN -0.058 nan 8.280 nan 0.000 0.492 374 M N 0.568 120.104 119.600 -0.106 0.000 2.080 374 M HA -0.193 4.287 4.480 0.000 0.000 0.260 374 M C 1.910 178.127 176.300 -0.139 0.000 1.068 374 M CA 1.373 56.592 55.300 -0.135 0.000 1.109 374 M CB -0.999 31.603 32.600 0.003 0.000 1.342 374 M HN 0.452 nan 8.290 nan 0.000 0.405 375 N N 0.412 119.057 118.700 -0.092 0.000 2.084 375 N HA -0.089 4.651 4.740 0.000 0.000 0.190 375 N C 2.014 177.462 175.510 -0.103 0.000 1.030 375 N CA 1.023 54.028 53.050 -0.075 0.000 0.849 375 N CB -0.458 38.001 38.487 -0.048 0.000 1.012 375 N HN 0.350 nan 8.380 nan 0.000 0.423 376 L N 0.663 121.799 121.223 -0.145 0.000 2.012 376 L HA -0.179 4.161 4.340 0.000 0.000 0.210 376 L C 2.325 179.112 176.870 -0.139 0.000 1.073 376 L CA 0.970 55.719 54.840 -0.152 0.000 0.748 376 L CB -0.270 41.648 42.059 -0.236 0.000 0.891 376 L HN 0.135 nan 8.230 nan 0.000 0.431 377 L N -0.238 120.854 121.223 -0.219 0.000 2.083 377 L HA -0.137 4.203 4.340 0.000 0.000 0.209 377 L C 2.553 179.367 176.870 -0.094 0.000 1.083 377 L CA 2.007 56.744 54.840 -0.173 0.000 0.752 377 L CB -0.752 41.122 42.059 -0.309 0.000 0.899 377 L HN 0.180 nan 8.230 nan 0.000 0.433 378 A N -0.718 122.046 122.820 -0.093 0.000 1.877 378 A HA -0.213 4.107 4.320 0.000 0.000 0.216 378 A C 1.996 179.556 177.584 -0.039 0.000 1.186 378 A CA 1.892 53.897 52.037 -0.052 0.000 0.620 378 A CB -0.836 18.137 19.000 -0.045 0.000 0.822 378 A HN 0.530 nan 8.150 nan 0.000 0.443 379 D N -0.543 119.830 120.400 -0.044 0.000 2.178 379 D HA -0.102 4.538 4.640 0.000 0.000 0.202 379 D C 1.794 178.078 176.300 -0.026 0.000 0.974 379 D CA 1.022 55.003 54.000 -0.032 0.000 0.841 379 D CB -0.297 40.483 40.800 -0.033 0.000 0.953 379 D HN 0.353 nan 8.370 nan 0.000 0.478 380 L N 1.182 122.391 121.223 -0.024 0.000 2.056 380 L HA -0.110 4.230 4.340 0.000 0.000 0.207 380 L C 1.973 178.833 176.870 -0.017 0.000 1.078 380 L CA 1.679 56.514 54.840 -0.008 0.000 0.749 380 L CB -0.187 41.883 42.059 0.018 0.000 0.901 380 L HN -0.181 nan 8.230 nan 0.000 0.433 381 K N -1.314 119.075 120.400 -0.018 0.000 2.057 381 K HA -0.129 4.191 4.320 0.000 0.000 0.207 381 K C 1.872 178.459 176.600 -0.022 0.000 1.049 381 K CA 1.866 58.143 56.287 -0.017 0.000 0.931 381 K CB -0.398 32.096 32.500 -0.010 0.000 0.714 381 K HN 0.345 nan 8.250 nan 0.000 0.440 382 T N 1.471 116.012 114.554 -0.022 0.000 2.803 382 T HA -0.170 4.180 4.350 0.000 0.000 0.269 382 T C 1.654 176.337 174.700 -0.027 0.000 1.052 382 T CA 1.320 63.407 62.100 -0.022 0.000 1.136 382 T CB -0.061 68.795 68.868 -0.020 0.000 0.864 382 T HN 0.266 nan 8.240 nan 0.000 0.467 383 M N 0.547 120.128 119.600 -0.031 0.000 2.388 383 M HA 0.028 4.509 4.480 0.000 0.000 0.265 383 M C 1.859 178.128 176.300 -0.053 0.000 1.088 383 M CA 0.837 56.114 55.300 -0.039 0.000 1.134 383 M CB 0.029 32.607 32.600 -0.038 0.000 1.384 383 M HN 0.041 nan 8.290 nan 0.000 0.447 384 V N 0.879 120.762 119.914 -0.053 0.000 2.427 384 V HA -0.146 3.974 4.120 0.000 0.000 0.248 384 V C 0.828 176.888 176.094 -0.057 0.000 1.051 384 V CA 1.288 63.548 62.300 -0.066 0.000 1.048 384 V CB -0.770 31.018 31.823 -0.059 0.000 0.666 384 V HN 0.499 nan 8.190 nan 0.000 0.456 385 E N -0.083 120.091 120.200 -0.044 0.000 2.342 385 E HA 0.319 4.669 4.350 0.000 0.000 0.257 385 E C 1.063 177.639 176.600 -0.040 0.000 1.150 385 E CA 0.655 57.031 56.400 -0.039 0.000 0.926 385 E CB 0.337 30.019 29.700 -0.030 0.000 1.074 385 E HN 0.386 nan 8.360 nan 0.000 0.449 386 T N -1.632 112.899 114.554 -0.038 0.000 4.386 386 T HA -0.295 4.055 4.350 0.000 0.000 0.320 386 T C 0.067 174.741 174.700 -0.044 0.000 0.916 386 T CA 1.460 63.538 62.100 -0.036 0.000 2.028 386 T CB -1.434 67.416 68.868 -0.030 0.000 1.935 386 T HN 0.507 nan 8.240 nan 0.000 0.894 387 K N 1.536 121.905 120.400 -0.053 0.000 2.349 387 K HA 0.236 4.556 4.320 0.000 0.000 0.288 387 K C -0.112 176.452 176.600 -0.060 0.000 1.058 387 K CA -0.288 55.961 56.287 -0.063 0.000 0.953 387 K CB 0.377 32.832 32.500 -0.076 0.000 0.997 387 K HN 0.528 nan 8.250 nan 0.000 0.477 388 K N 3.574 123.938 120.400 -0.060 0.000 2.263 388 K HA 0.283 4.603 4.320 0.000 0.000 0.272 388 K C -0.841 175.721 176.600 -0.062 0.000 1.033 388 K CA -0.709 55.545 56.287 -0.055 0.000 0.884 388 K CB 1.731 34.201 32.500 -0.049 0.000 1.107 388 K HN 0.251 nan 8.250 nan 0.000 0.460 389 V N 1.929 121.809 119.914 -0.057 0.000 2.715 389 V HA 0.282 4.403 4.120 0.000 0.000 0.310 389 V C 0.440 176.505 176.094 -0.047 0.000 1.054 389 V CA -0.970 61.296 62.300 -0.057 0.000 0.928 389 V CB 1.944 33.734 31.823 -0.055 0.000 1.007 389 V HN 0.899 nan 8.190 nan 0.000 0.437 390 T N -0.021 114.505 114.554 -0.047 0.000 2.882 390 T HA 0.189 4.539 4.350 0.000 0.000 0.287 390 T C 1.498 176.178 174.700 -0.032 0.000 1.014 390 T CA 0.192 62.268 62.100 -0.039 0.000 1.049 390 T CB 1.197 70.041 68.868 -0.039 0.000 1.001 390 T HN 0.927 nan 8.240 nan 0.000 0.525 391 S N 1.934 117.617 115.700 -0.027 0.000 2.381 391 S HA -0.274 4.196 4.470 0.000 0.000 0.230 391 S C 2.257 176.845 174.600 -0.021 0.000 1.052 391 S CA 1.838 60.025 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 1.087 nan 8.310 nan 0.000 0.448 392 S N 1.444 117.131 115.700 -0.022 0.000 2.370 392 S HA 0.216 4.686 4.470 0.000 0.000 0.226 392 S C 1.851 176.439 174.600 -0.021 0.000 1.033 392 S CA 1.308 59.496 58.200 -0.020 0.000 1.011 392 S CB -1.098 62.089 63.200 -0.021 0.000 0.852 392 S HN 1.617 nan 8.310 nan 0.000 0.457 393 G N -0.400 108.384 108.800 -0.027 0.000 2.613 393 G HA2 -0.046 3.914 3.960 0.000 0.000 0.199 393 G HA3 -0.046 3.914 3.960 0.000 0.000 0.199 393 G C -0.091 174.784 174.900 -0.041 0.000 0.991 393 G CA -0.192 44.891 45.100 -0.028 0.000 0.756 393 G HN 0.554 nan 8.290 nan 0.000 0.515 394 V N 2.713 122.599 119.914 -0.046 0.000 2.686 394 V HA 0.436 4.556 4.120 0.000 0.000 0.295 394 V C 1.351 177.399 176.094 -0.077 0.000 1.055 394 V CA -0.326 61.937 62.300 -0.061 0.000 1.050 394 V CB 1.429 33.217 31.823 -0.058 0.000 0.984 394 V HN 0.318 nan 8.190 nan 0.000 0.482 395 L N 4.488 125.652 121.223 -0.099 0.000 2.464 395 L HA 0.329 4.669 4.340 0.000 0.000 0.264 395 L C -0.264 176.534 176.870 -0.119 0.000 1.199 395 L CA -0.144 54.628 54.840 -0.114 0.000 0.818 395 L CB 0.452 42.426 42.059 -0.142 0.000 1.102 395 L HN 0.452 nan 8.230 nan 0.000 0.473 396 L N 4.021 125.181 121.223 -0.106 0.000 2.353 396 L HA 0.422 4.762 4.340 0.000 0.000 0.270 396 L C -0.850 175.960 176.870 -0.100 0.000 1.003 396 L CA -0.109 54.673 54.840 -0.098 0.000 0.862 396 L CB 1.098 43.114 42.059 -0.071 0.000 1.221 396 L HN 0.410 nan 8.230 nan 0.000 0.430 397 L N 3.740 124.887 121.223 -0.126 0.000 2.301 397 L HA 0.278 4.618 4.340 0.000 0.000 0.278 397 L C 0.832 177.655 176.870 -0.078 0.000 1.022 397 L CA -0.507 54.267 54.840 -0.110 0.000 0.854 397 L CB 1.201 43.163 42.059 -0.161 0.000 1.226 397 L HN 0.618 nan 8.230 nan 0.000 0.429 398 D N 2.504 122.877 120.400 -0.045 0.000 2.087 398 D HA -0.108 4.532 4.640 0.000 0.000 0.201 398 D C 0.417 176.722 176.300 0.007 0.000 0.980 398 D CA 0.771 54.758 54.000 -0.021 0.000 0.849 398 D CB -0.143 40.648 40.800 -0.015 0.000 1.001 398 D HN 0.535 nan 8.370 nan 0.000 0.452 399 N N -0.258 118.455 118.700 0.022 0.000 2.413 399 N HA -0.077 4.663 4.740 0.000 0.000 0.266 399 N C 0.915 176.487 175.510 0.102 0.000 1.238 399 N CA -0.597 52.493 53.050 0.066 0.000 0.972 399 N CB 0.974 39.501 38.487 0.066 0.000 1.210 399 N HN 0.164 nan 8.380 nan 0.000 0.547 400 Y N 0.932 121.248 120.300 0.026 0.000 2.133 400 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 400 Y C 2.791 178.722 175.900 0.051 0.000 1.134 400 Y CA 2.769 60.896 58.100 0.045 0.000 1.133 400 Y CB -0.690 37.793 38.460 0.038 0.000 0.987 400 Y HN 0.696 nan 8.280 nan 0.000 0.502 401 S N -0.523 115.188 115.700 0.018 0.000 2.440 401 S HA -0.219 4.251 4.470 0.000 0.000 0.240 401 S C 1.545 176.075 174.600 -0.117 0.000 1.014 401 S CA 1.839 59.980 58.200 -0.098 0.000 0.980 401 S CB -0.593 62.637 63.200 0.050 0.000 0.775 401 S HN 0.602 nan 8.310 nan 0.000 0.499 402 D N 1.058 121.417 120.400 -0.069 0.000 2.162 402 D HA 0.142 4.782 4.640 0.000 0.000 0.205 402 D C 2.447 178.726 176.300 -0.035 0.000 0.964 402 D CA 0.774 54.748 54.000 -0.044 0.000 0.847 402 D CB -0.124 40.659 40.800 -0.028 0.000 0.988 402 D HN 0.392 nan 8.370 nan 0.000 0.480 403 R N 0.021 120.499 120.500 -0.036 0.000 2.075 403 R HA -0.031 4.309 4.340 0.000 0.000 0.232 403 R C 2.148 178.484 176.300 0.060 0.000 1.126 403 R CA 0.556 56.718 56.100 0.103 0.000 0.963 403 R CB -0.311 30.081 30.300 0.153 0.000 0.858 403 R HN 0.171 nan 8.270 nan 0.000 0.435 404 I N 1.388 121.799 120.570 -0.265 0.000 2.493 404 I HA -0.227 3.943 4.170 0.000 0.000 0.254 404 I C 2.317 178.347 176.117 -0.145 0.000 1.160 404 I CA 1.410 62.517 61.300 -0.321 0.000 1.445 404 I CB -0.162 37.383 38.000 -0.759 0.000 1.086 404 I HN 0.141 nan 8.210 nan 0.000 0.433 405 Q N -0.564 119.174 119.800 -0.103 0.000 2.123 405 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 405 Q C 2.182 178.202 176.000 0.034 0.000 0.966 405 Q CA 1.719 57.499 55.803 -0.038 0.000 0.845 405 Q CB 0.111 28.830 28.738 -0.032 0.000 0.907 405 Q HN 0.433 nan 8.270 nan 0.000 0.439 406 V N 0.830 120.802 119.914 0.098 0.000 2.358 406 V HA -0.250 3.870 4.120 0.000 0.000 0.246 406 V C 2.229 178.440 176.094 0.195 0.000 1.047 406 V CA 1.326 63.761 62.300 0.224 0.000 1.035 406 V CB -0.443 31.577 31.823 0.329 0.000 0.658 406 V HN 0.394 nan 8.190 nan 0.000 0.452 407 L N -0.613 120.644 121.223 0.057 0.000 2.083 407 L HA -0.240 4.100 4.340 0.000 0.000 0.209 407 L C 2.668 179.497 176.870 -0.068 0.000 1.083 407 L CA 1.597 56.375 54.840 -0.103 0.000 0.752 407 L CB -0.537 41.403 42.059 -0.199 0.000 0.899 407 L HN 0.390 nan 8.230 nan 0.000 0.433 408 Q N -0.209 119.570 119.800 -0.036 0.000 1.993 408 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 408 Q C 2.095 178.078 176.000 -0.028 0.000 0.984 408 Q CA 1.551 57.333 55.803 -0.035 0.000 0.837 408 Q CB -0.077 28.638 28.738 -0.038 0.000 0.902 408 Q HN 0.485 nan 8.270 nan 0.000 0.423 409 N N 0.289 118.992 118.700 0.005 0.000 2.223 409 N HA -0.171 4.569 4.740 0.000 0.000 0.185 409 N C 1.717 177.118 175.510 -0.181 0.000 1.016 409 N CA 1.032 54.090 53.050 0.013 0.000 0.863 409 N CB -0.140 38.423 38.487 0.127 0.000 0.983 409 N HN 0.307 nan 8.380 nan 0.000 0.429 410 M N 0.774 120.232 119.600 -0.236 0.000 2.059 410 M HA -0.133 4.347 4.480 0.000 0.000 0.259 410 M C 1.825 177.882 176.300 -0.406 0.000 1.072 410 M CA 1.450 56.407 55.300 -0.571 0.000 1.117 410 M CB -0.024 32.399 32.600 -0.294 0.000 1.320 410 M HN -0.148 nan 8.290 nan 0.000 0.408 411 V N -0.073 119.708 119.914 -0.222 0.000 2.594 411 V HA -0.270 3.850 4.120 0.000 0.000 0.253 411 V C 2.310 178.307 176.094 -0.161 0.000 1.069 411 V CA 2.176 64.364 62.300 -0.187 0.000 1.082 411 V CB -1.356 30.386 31.823 -0.135 0.000 0.680 411 V HN 0.609 nan 8.190 nan 0.000 0.469 412 H N -0.579 118.359 119.070 -0.220 0.000 2.357 412 H HA -0.149 4.407 4.556 0.000 0.000 0.301 412 H C 2.244 177.440 175.328 -0.219 0.000 1.082 412 H CA 2.137 58.089 56.048 -0.160 0.000 1.342 412 H CB -0.492 29.209 29.762 -0.101 0.000 1.389 412 H HN 0.397 nan 8.280 nan 0.000 0.511 413 C N 0.289 119.314 119.300 -0.459 0.000 2.453 413 C HA 0.012 4.472 4.460 0.000 0.000 0.277 413 C C 3.106 177.968 174.990 -0.213 0.000 1.262 413 C CA 1.009 59.598 59.018 -0.716 0.000 1.718 413 C CB -1.299 25.561 27.740 -1.466 0.000 2.031 413 C HN 0.780 nan 8.230 nan 0.000 0.480 414 A N 0.374 123.079 122.820 -0.192 0.000 1.908 414 A HA -0.264 4.057 4.320 0.000 0.000 0.218 414 A C 1.846 179.354 177.584 -0.127 0.000 1.181 414 A CA 2.421 54.421 52.037 -0.062 0.000 0.627 414 A CB -0.777 18.138 19.000 -0.141 0.000 0.818 414 A HN 0.580 nan 8.150 nan 0.000 0.445 415 D N -0.649 119.638 120.400 -0.189 0.000 2.218 415 D HA -0.048 4.593 4.640 0.000 0.000 0.204 415 D C 0.913 177.217 176.300 0.005 0.000 0.976 415 D CA 0.807 54.730 54.000 -0.128 0.000 0.853 415 D CB -0.099 40.626 40.800 -0.124 0.000 0.939 415 D HN 0.392 nan 8.370 nan 0.000 0.481 416 L N 0.334 121.532 121.223 -0.041 0.000 3.108 416 L HA 0.236 4.576 4.340 0.000 0.000 0.251 416 L C 1.141 178.134 176.870 0.205 0.000 1.315 416 L CA -0.133 54.739 54.840 0.054 0.000 1.048 416 L CB 0.504 42.503 42.059 -0.100 0.000 1.432 416 L HN -0.016 nan 8.230 nan 0.000 0.543 417 S N -3.255 112.526 115.700 0.136 0.000 2.535 417 S HA 0.019 4.489 4.470 0.000 0.000 0.214 417 S C 1.163 175.683 174.600 -0.134 0.000 0.980 417 S CA -0.163 58.118 58.200 0.134 0.000 0.907 417 S CB -0.197 63.103 63.200 0.166 0.000 0.790 417 S HN 0.518 nan 8.310 nan 0.000 0.510 418 N N 3.094 121.689 118.700 -0.175 0.000 2.036 418 N HA -0.076 4.664 4.740 0.000 0.000 0.195 418 N C -1.324 173.928 175.510 -0.431 0.000 1.037 418 N CA 1.628 54.555 53.050 -0.206 0.000 0.855 418 N CB -1.013 37.427 38.487 -0.078 0.000 1.033 418 N HN 0.406 nan 8.380 nan 0.000 0.423 419 P HA -0.089 nan 4.420 nan 0.000 0.228 419 P C 0.925 177.845 177.300 -0.634 0.000 1.151 419 P CA 1.215 63.522 63.100 -1.320 0.000 0.770 419 P CB -0.077 31.205 31.700 -0.697 0.000 0.786 420 T N -5.516 108.783 114.554 -0.424 0.000 3.086 420 T HA 0.162 4.512 4.350 0.000 0.000 0.250 420 T C 0.832 175.528 174.700 -0.007 0.000 1.074 420 T CA -0.131 61.789 62.100 -0.301 0.000 0.988 420 T CB -0.158 68.342 68.868 -0.613 0.000 0.988 420 T HN -0.151 nan 8.240 nan 0.000 0.530 421 K N 1.926 122.293 120.400 -0.055 0.000 2.148 421 K HA 0.467 4.787 4.320 0.000 0.000 0.239 421 K C -2.809 173.821 176.600 0.050 0.000 1.018 421 K CA -2.670 53.609 56.287 -0.012 0.000 0.923 421 K CB 0.140 32.578 32.500 -0.103 0.000 1.117 421 K HN 0.014 nan 8.250 nan 0.000 0.477 422 P HA -0.062 nan 4.420 nan 0.000 0.264 422 P C 0.909 178.232 177.300 0.037 0.000 1.183 422 P CA -0.005 63.113 63.100 0.031 0.000 0.763 422 P CB 0.391 32.096 31.700 0.008 0.000 0.807 423 L N 3.879 125.093 121.223 -0.015 0.000 2.051 423 L HA -0.272 4.068 4.340 0.000 0.000 0.214 423 L C 2.267 179.048 176.870 -0.147 0.000 1.076 423 L CA 1.973 56.749 54.840 -0.106 0.000 0.758 423 L CB -1.048 40.788 42.059 -0.372 0.000 0.890 423 L HN 0.472 nan 8.230 nan 0.000 0.433 424 Q N -0.952 118.767 119.800 -0.135 0.000 2.135 424 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 424 Q C 2.245 178.190 176.000 -0.092 0.000 0.981 424 Q CA 2.152 57.879 55.803 -0.127 0.000 0.856 424 Q CB -0.126 28.569 28.738 -0.072 0.000 0.902 424 Q HN 0.630 nan 8.270 nan 0.000 0.425 425 L N -0.585 120.620 121.223 -0.030 0.000 2.023 425 L HA -0.180 4.160 4.340 0.000 0.000 0.205 425 L C 2.507 179.506 176.870 0.215 0.000 1.073 425 L CA 1.141 55.997 54.840 0.027 0.000 0.745 425 L CB -0.867 41.219 42.059 0.045 0.000 0.900 425 L HN 0.303 nan 8.230 nan 0.000 0.435 426 Y N 1.737 122.134 120.300 0.162 0.000 2.069 426 Y HA -0.332 4.218 4.550 0.000 0.000 0.278 426 Y C 2.726 178.770 175.900 0.239 0.000 1.175 426 Y CA 1.653 59.918 58.100 0.275 0.000 1.134 426 Y CB -0.609 37.959 38.460 0.181 0.000 0.965 426 Y HN 0.067 nan 8.280 nan 0.000 0.498 427 R N -0.166 120.351 120.500 0.028 0.000 2.105 427 R HA -0.211 4.129 4.340 0.000 0.000 0.239 427 R C 2.310 178.583 176.300 -0.046 0.000 1.135 427 R CA 1.831 57.880 56.100 -0.086 0.000 0.967 427 R CB -0.424 29.741 30.300 -0.225 0.000 0.861 427 R HN 0.556 nan 8.270 nan 0.000 0.442 428 Q N -0.572 119.146 119.800 -0.137 0.000 2.084 428 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 428 Q C 1.878 177.778 176.000 -0.167 0.000 0.978 428 Q CA 1.562 57.162 55.803 -0.338 0.000 0.844 428 Q CB -0.146 28.099 28.738 -0.822 0.000 0.898 428 Q HN 0.476 nan 8.270 nan 0.000 0.426 429 W N 0.603 121.987 121.300 0.140 0.000 2.355 429 W HA -0.171 4.489 4.660 0.000 0.000 0.309 429 W C 2.508 179.101 176.519 0.124 0.000 1.206 429 W CA 1.133 58.625 57.345 0.246 0.000 1.284 429 W CB -0.356 29.311 29.460 0.346 0.000 1.145 429 W HN 0.081 nan 8.180 nan 0.000 0.502 430 T N 0.069 114.797 114.554 0.290 0.000 2.720 430 T HA -0.221 4.129 4.350 0.000 0.000 0.268 430 T C 1.026 175.698 174.700 -0.047 0.000 1.037 430 T CA 1.822 63.947 62.100 0.043 0.000 1.144 430 T CB -0.503 68.346 68.868 -0.031 0.000 0.864 430 T HN 0.071 nan 8.240 nan 0.000 0.444 431 D N 0.769 121.163 120.400 -0.011 0.000 2.117 431 D HA -0.016 4.624 4.640 0.000 0.000 0.198 431 D C 2.413 178.669 176.300 -0.073 0.000 0.982 431 D CA 0.916 54.887 54.000 -0.049 0.000 0.828 431 D CB -0.206 40.558 40.800 -0.060 0.000 0.967 431 D HN 0.325 nan 8.370 nan 0.000 0.464 432 R N -0.043 120.450 120.500 -0.011 0.000 2.066 432 R HA -0.068 4.272 4.340 0.000 0.000 0.232 432 R C 2.295 178.555 176.300 -0.068 0.000 1.131 432 R CA 0.553 56.671 56.100 0.029 0.000 0.955 432 R CB -0.328 30.082 30.300 0.182 0.000 0.851 432 R HN 0.115 nan 8.270 nan 0.000 0.432 433 I N 0.498 120.962 120.570 -0.177 0.000 2.286 433 I HA -0.235 3.935 4.170 0.000 0.000 0.248 433 I C 1.766 177.309 176.117 -0.956 0.000 1.115 433 I CA 1.559 62.417 61.300 -0.736 0.000 1.392 433 I CB 0.014 37.347 38.000 -1.113 0.000 1.065 433 I HN 0.136 nan 8.210 nan 0.000 0.418 434 M N -0.535 118.653 119.600 -0.685 0.000 2.254 434 M HA -0.137 4.343 4.480 0.000 0.000 0.265 434 M C 2.171 178.022 176.300 -0.749 0.000 1.066 434 M CA 1.255 56.071 55.300 -0.806 0.000 1.123 434 M CB -1.385 30.874 32.600 -0.568 0.000 1.388 434 M HN 0.363 nan 8.290 nan 0.000 0.425 435 E N 0.326 120.323 120.200 -0.337 0.000 2.204 435 E HA -0.209 4.141 4.350 0.000 0.000 0.194 435 E C 1.839 178.398 176.600 -0.069 0.000 0.989 435 E CA 0.979 57.318 56.400 -0.101 0.000 0.824 435 E CB 0.213 29.897 29.700 -0.027 0.000 0.756 435 E HN 0.590 nan 8.360 nan 0.000 0.477 436 E N -0.817 119.294 120.200 -0.147 0.000 2.140 436 E HA -0.090 4.260 4.350 0.000 0.000 0.191 436 E C 1.666 178.314 176.600 0.080 0.000 0.973 436 E CA 0.173 56.559 56.400 -0.024 0.000 0.829 436 E CB 0.045 29.733 29.700 -0.021 0.000 0.781 436 E HN 0.179 nan 8.360 nan 0.000 0.466 437 F N 0.491 120.299 119.950 -0.236 0.000 2.134 437 F HA -0.162 4.365 4.527 0.000 0.000 0.299 437 F C 1.993 177.739 175.800 -0.090 0.000 1.097 437 F CA 0.844 58.709 58.000 -0.225 0.000 1.264 437 F CB -1.000 37.780 39.000 -0.366 0.000 1.001 437 F HN 0.104 nan 8.300 nan 0.000 0.479 438 F N 0.013 120.048 119.950 0.141 0.000 2.126 438 F HA -0.103 4.424 4.527 0.000 0.000 0.299 438 F C -0.226 175.578 175.800 0.006 0.000 1.096 438 F CA 0.784 58.806 58.000 0.038 0.000 1.255 438 F CB -2.713 36.286 39.000 -0.002 0.000 0.997 438 F HN 0.013 nan 8.300 nan 0.000 0.479 439 P HA -0.177 nan 4.420 nan 0.000 0.220 439 P C 1.687 179.002 177.300 0.024 0.000 1.148 439 P CA 1.463 64.617 63.100 0.090 0.000 0.803 439 P CB -0.148 31.593 31.700 0.069 0.000 0.782 440 Q N -0.439 119.359 119.800 -0.003 0.000 2.049 440 Q HA -0.084 4.257 4.340 0.000 0.000 0.198 440 Q C 2.189 178.172 176.000 -0.027 0.000 0.971 440 Q CA 1.802 57.516 55.803 -0.148 0.000 0.833 440 Q CB -0.978 27.648 28.738 -0.185 0.000 0.896 440 Q HN 0.144 nan 8.270 nan 0.000 0.434 441 G N 0.689 109.527 108.800 0.063 0.000 2.442 441 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 441 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 441 G C 0.945 175.894 174.900 0.082 0.000 1.141 441 G CA 1.097 46.254 45.100 0.094 0.000 0.763 441 G HN 0.375 nan 8.290 nan 0.000 0.554 442 D N 0.357 120.799 120.400 0.069 0.000 2.097 442 D HA -0.048 4.592 4.640 0.000 0.000 0.197 442 D C 2.674 179.021 176.300 0.078 0.000 0.984 442 D CA 0.435 54.469 54.000 0.058 0.000 0.826 442 D CB -0.213 40.616 40.800 0.048 0.000 0.973 442 D HN 0.075 nan 8.370 nan 0.000 0.460 443 R N 0.933 121.478 120.500 0.075 0.000 2.103 443 R HA -0.134 4.206 4.340 0.000 0.000 0.242 443 R C 2.098 178.526 176.300 0.214 0.000 1.142 443 R CA 1.000 57.175 56.100 0.125 0.000 0.960 443 R CB -0.467 29.864 30.300 0.053 0.000 0.858 443 R HN 0.480 nan 8.270 nan 0.000 0.439 444 E N -0.214 120.125 120.200 0.232 0.000 2.106 444 E HA -0.136 4.214 4.350 0.000 0.000 0.192 444 E C 2.155 178.832 176.600 0.129 0.000 0.984 444 E CA 0.511 57.048 56.400 0.228 0.000 0.806 444 E CB -0.125 29.705 29.700 0.217 0.000 0.750 444 E HN 0.235 nan 8.360 nan 0.000 0.458 445 R N 1.137 121.700 120.500 0.106 0.000 2.092 445 R HA -0.157 4.183 4.340 0.000 0.000 0.231 445 R C 1.948 178.292 176.300 0.073 0.000 1.119 445 R CA 1.426 57.575 56.100 0.082 0.000 0.970 445 R CB 0.104 30.452 30.300 0.080 0.000 0.864 445 R HN 0.184 nan 8.270 nan 0.000 0.440 446 E N -0.219 120.029 120.200 0.081 0.000 2.031 446 E HA -0.166 4.184 4.350 0.000 0.000 0.193 446 E C 2.030 178.668 176.600 0.063 0.000 0.994 446 E CA 0.848 57.289 56.400 0.069 0.000 0.800 446 E CB -0.057 29.689 29.700 0.076 0.000 0.752 446 E HN 0.163 nan 8.360 nan 0.000 0.447 447 R N -0.343 120.203 120.500 0.078 0.000 2.211 447 R HA -0.104 4.236 4.340 0.000 0.000 0.240 447 R C 1.503 177.822 176.300 0.033 0.000 1.144 447 R CA 1.097 57.228 56.100 0.052 0.000 0.992 447 R CB -0.478 29.852 30.300 0.049 0.000 0.869 447 R HN 0.471 nan 8.270 nan 0.000 0.462 448 G N 0.290 109.115 108.800 0.042 0.000 2.141 448 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 448 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 448 G C 0.209 175.124 174.900 0.026 0.000 0.982 448 G CA 0.395 45.514 45.100 0.030 0.000 0.662 448 G HN 0.222 nan 8.290 nan 0.000 0.527 449 M N 0.299 119.918 119.600 0.032 0.000 2.228 449 M HA 0.437 4.917 4.480 0.000 0.000 0.326 449 M C 0.744 177.066 176.300 0.037 0.000 1.122 449 M CA -0.398 54.916 55.300 0.024 0.000 1.161 449 M CB 0.479 33.091 32.600 0.020 0.000 1.437 449 M HN 0.262 nan 8.290 nan 0.000 0.465 450 E N 2.081 122.296 120.200 0.026 0.000 2.415 450 E HA 0.059 4.409 4.350 0.000 0.000 0.260 450 E C -0.972 175.655 176.600 0.045 0.000 1.016 450 E CA -0.144 56.273 56.400 0.029 0.000 0.924 450 E CB 0.279 29.989 29.700 0.018 0.000 0.961 450 E HN 0.306 nan 8.360 nan 0.000 0.459 451 I N 4.474 125.075 120.570 0.051 0.000 2.587 451 I HA -0.023 4.147 4.170 0.000 0.000 0.284 451 I C 0.433 176.577 176.117 0.044 0.000 1.134 451 I CA 0.165 61.501 61.300 0.061 0.000 1.410 451 I CB -0.044 37.994 38.000 0.064 0.000 1.392 451 I HN 0.516 nan 8.210 nan 0.000 0.545 452 S N 8.853 124.577 115.700 0.040 0.000 2.566 452 S HA 0.115 4.585 4.470 0.000 0.000 0.280 452 S C -1.913 172.678 174.600 -0.015 0.000 1.343 452 S CA -0.595 57.604 58.200 -0.001 0.000 1.036 452 S CB 0.088 63.267 63.200 -0.036 0.000 0.866 452 S HN 0.510 nan 8.310 nan 0.000 0.526 453 P HA 0.063 nan 4.420 nan 0.000 0.269 453 P C 0.518 177.793 177.300 -0.041 0.000 1.209 453 P CA 0.191 63.283 63.100 -0.014 0.000 0.776 453 P CB 0.407 32.098 31.700 -0.014 0.000 0.876 454 M N -0.667 118.955 119.600 0.037 0.000 2.872 454 M HA -0.249 4.231 4.480 0.000 0.000 0.170 454 M C 0.994 177.384 176.300 0.150 0.000 0.663 454 M CA 1.632 56.985 55.300 0.088 0.000 0.650 454 M CB -2.499 30.118 32.600 0.027 0.000 2.358 454 M HN 0.347 nan 8.290 nan 0.000 0.271 455 C N 0.689 120.022 119.300 0.055 0.000 2.576 455 C HA 0.101 4.561 4.460 0.000 0.000 0.267 455 C C 0.908 176.085 174.990 0.312 0.000 1.364 455 C CA 0.142 59.248 59.018 0.147 0.000 1.723 455 C CB -1.167 26.562 27.740 -0.019 0.000 1.778 455 C HN 0.425 nan 8.230 nan 0.000 0.572 456 D N 1.257 121.797 120.400 0.234 0.000 2.393 456 D HA 0.061 4.701 4.640 0.000 0.000 0.232 456 D C 1.383 177.660 176.300 -0.040 0.000 1.192 456 D CA 0.085 54.150 54.000 0.107 0.000 0.882 456 D CB 0.377 41.222 40.800 0.075 0.000 1.038 456 D HN 0.219 nan 8.370 nan 0.000 0.499 457 K N 2.940 123.100 120.400 -0.399 0.000 2.127 457 K HA -0.230 4.090 4.320 0.000 0.000 0.208 457 K C 0.648 176.808 176.600 -0.732 0.000 1.047 457 K CA 1.277 56.898 56.287 -1.111 0.000 0.927 457 K CB 0.028 31.909 32.500 -1.031 0.000 0.716 457 K HN 0.595 nan 8.250 nan 0.000 0.450 458 H N -0.809 118.141 119.070 -0.201 0.000 2.539 458 H HA 0.148 4.704 4.556 0.000 0.000 0.269 458 H C 0.320 175.614 175.328 -0.056 0.000 0.980 458 H CA 0.347 56.325 56.048 -0.116 0.000 1.152 458 H CB 0.413 30.131 29.762 -0.073 0.000 1.407 458 H HN 0.240 nan 8.280 nan 0.000 0.564 459 N N 0.367 119.093 118.700 0.044 0.000 2.475 459 N HA 0.208 4.948 4.740 0.000 0.000 0.272 459 N C -0.433 175.130 175.510 0.087 0.000 1.482 459 N CA 0.013 53.104 53.050 0.068 0.000 0.863 459 N CB 1.447 39.978 38.487 0.073 0.000 1.400 459 N HN 0.089 nan 8.380 nan 0.000 0.489 460 A N 0.287 123.170 122.820 0.106 0.000 2.304 460 A HA 0.651 4.971 4.320 0.000 0.000 0.301 460 A C 0.294 177.967 177.584 0.147 0.000 1.132 460 A CA -0.162 51.988 52.037 0.189 0.000 0.819 460 A CB 0.612 19.854 19.000 0.402 0.000 1.094 460 A HN 0.074 nan 8.150 nan 0.000 0.492 461 S N 1.771 117.554 115.700 0.138 0.000 2.062 461 S HA 0.222 4.692 4.470 0.000 0.000 0.163 461 S C 1.176 175.843 174.600 0.111 0.000 1.612 461 S CA -0.490 57.775 58.200 0.110 0.000 1.251 461 S CB 0.508 63.763 63.200 0.091 0.000 1.174 461 S HN 0.537 nan 8.310 nan 0.000 0.428 462 V N 1.651 121.642 119.914 0.128 0.000 2.277 462 V HA -0.332 3.788 4.120 0.000 0.000 0.255 462 V C 2.330 178.463 176.094 0.066 0.000 1.074 462 V CA 2.204 64.561 62.300 0.095 0.000 1.058 462 V CB -0.612 31.287 31.823 0.127 0.000 0.656 462 V HN 0.522 nan 8.190 nan 0.000 0.449 463 E N 0.001 120.283 120.200 0.137 0.000 2.031 463 E HA -0.172 4.178 4.350 0.000 0.000 0.193 463 E C 2.219 178.883 176.600 0.107 0.000 0.994 463 E CA 1.274 57.794 56.400 0.200 0.000 0.800 463 E CB -0.353 29.465 29.700 0.198 0.000 0.752 463 E HN 0.590 nan 8.360 nan 0.000 0.447 464 K N 0.333 120.790 120.400 0.094 0.000 2.032 464 K HA -0.090 4.230 4.320 0.000 0.000 0.209 464 K C 2.367 179.024 176.600 0.095 0.000 1.048 464 K CA 1.457 57.799 56.287 0.092 0.000 0.927 464 K CB -0.240 32.315 32.500 0.091 0.000 0.712 464 K HN -0.039 nan 8.250 nan 0.000 0.441 465 S N 1.056 116.806 115.700 0.084 0.000 2.374 465 S HA -0.175 4.295 4.470 0.000 0.000 0.227 465 S C 1.931 176.589 174.600 0.096 0.000 1.037 465 S CA 1.232 59.489 58.200 0.095 0.000 1.024 465 S CB -0.177 63.062 63.200 0.065 0.000 0.861 465 S HN 0.271 nan 8.310 nan 0.000 0.456 466 Q N 0.594 120.385 119.800 -0.014 0.000 2.079 466 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 466 Q C 2.482 178.544 176.000 0.104 0.000 0.974 466 Q CA 0.970 56.756 55.803 -0.029 0.000 0.840 466 Q CB -0.897 27.502 28.738 -0.565 0.000 0.898 466 Q HN 0.462 nan 8.270 nan 0.000 0.430 467 V N 0.420 120.380 119.914 0.077 0.000 2.407 467 V HA -0.191 3.929 4.120 0.000 0.000 0.248 467 V C 2.286 178.382 176.094 0.003 0.000 1.055 467 V CA 1.937 64.282 62.300 0.076 0.000 1.049 467 V CB -1.219 30.649 31.823 0.076 0.000 0.662 467 V HN 0.426 nan 8.190 nan 0.000 0.455 468 G N -0.833 108.005 108.800 0.063 0.000 2.404 468 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 468 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 468 G C 1.529 176.498 174.900 0.114 0.000 1.174 468 G CA 0.843 45.974 45.100 0.052 0.000 0.780 468 G HN 0.442 nan 8.290 nan 0.000 0.537 469 F N 1.706 121.701 119.950 0.075 0.000 2.120 469 F HA -0.064 4.463 4.527 0.000 0.000 0.300 469 F C 2.417 178.244 175.800 0.045 0.000 1.095 469 F CA 1.066 59.118 58.000 0.086 0.000 1.249 469 F CB -0.236 38.801 39.000 0.061 0.000 0.995 469 F HN 0.118 nan 8.300 nan 0.000 0.480 470 I N -0.226 120.309 120.570 -0.058 0.000 2.286 470 I HA -0.256 3.914 4.170 0.000 0.000 0.245 470 I C 2.025 178.069 176.117 -0.122 0.000 1.104 470 I CA 1.391 62.612 61.300 -0.130 0.000 1.397 470 I CB -0.622 37.389 38.000 0.020 0.000 1.072 470 I HN 0.025 nan 8.210 nan 0.000 0.417 471 D N 0.371 120.627 120.400 -0.240 0.000 2.117 471 D HA -0.178 4.463 4.640 0.000 0.000 0.197 471 D C 2.015 178.109 176.300 -0.343 0.000 0.987 471 D CA 1.708 55.476 54.000 -0.386 0.000 0.829 471 D CB -0.196 40.191 40.800 -0.688 0.000 0.961 471 D HN 0.368 nan 8.370 nan 0.000 0.460 472 Y N -0.360 119.969 120.300 0.049 0.000 2.436 472 Y HA 0.100 4.650 4.550 0.000 0.000 0.288 472 Y C 2.043 177.972 175.900 0.048 0.000 1.112 472 Y CA 0.131 58.270 58.100 0.064 0.000 1.220 472 Y CB 0.215 38.723 38.460 0.080 0.000 1.073 472 Y HN -0.053 nan 8.280 nan 0.000 0.552 473 I N -2.001 118.586 120.570 0.028 0.000 3.632 473 I HA 0.001 4.171 4.170 0.000 0.000 0.246 473 I C 2.104 178.119 176.117 -0.171 0.000 1.125 473 I CA 0.439 61.654 61.300 -0.142 0.000 1.519 473 I CB -1.163 36.610 38.000 -0.378 0.000 1.555 473 I HN -0.105 nan 8.210 nan 0.000 0.452 474 V N 1.814 121.495 119.914 -0.389 0.000 2.255 474 V HA -0.300 3.820 4.120 0.000 0.000 0.247 474 V C 2.637 178.788 176.094 0.095 0.000 1.051 474 V CA 2.340 64.533 62.300 -0.178 0.000 1.018 474 V CB -1.149 30.477 31.823 -0.328 0.000 0.641 474 V HN 0.487 nan 8.190 nan 0.000 0.445 475 H N 0.903 119.972 119.070 -0.001 0.000 2.321 475 H HA -0.095 4.461 4.556 0.000 0.000 0.300 475 H C 0.115 175.514 175.328 0.118 0.000 1.087 475 H CA 2.309 58.403 56.048 0.076 0.000 1.319 475 H CB -1.063 28.709 29.762 0.017 0.000 1.379 475 H HN 0.319 nan 8.280 nan 0.000 0.501 476 P HA -0.158 nan 4.420 nan 0.000 0.215 476 P C 1.935 179.317 177.300 0.136 0.000 1.153 476 P CA 1.020 64.241 63.100 0.202 0.000 0.853 476 P CB -0.164 31.663 31.700 0.212 0.000 0.788 477 L N -1.735 119.572 121.223 0.139 0.000 1.988 477 L HA -0.051 4.289 4.340 0.000 0.000 0.207 477 L C 2.103 178.960 176.870 -0.022 0.000 1.071 477 L CA 1.789 56.670 54.840 0.069 0.000 0.744 477 L CB -1.501 40.594 42.059 0.061 0.000 0.893 477 L HN -0.054 nan 8.230 nan 0.000 0.433 478 W N 0.480 121.767 121.300 -0.021 0.000 2.374 478 W HA -0.155 4.505 4.660 0.000 0.000 0.288 478 W C 2.676 179.173 176.519 -0.036 0.000 1.218 478 W CA 1.569 58.897 57.345 -0.028 0.000 1.245 478 W CB -0.120 29.262 29.460 -0.129 0.000 1.126 478 W HN 0.357 nan 8.180 nan 0.000 0.545 479 E N -0.372 119.854 120.200 0.044 0.000 2.077 479 E HA -0.199 4.151 4.350 0.000 0.000 0.193 479 E C 1.856 178.499 176.600 0.071 0.000 0.989 479 E CA 2.059 58.456 56.400 -0.005 0.000 0.800 479 E CB -0.196 29.477 29.700 -0.043 0.000 0.746 479 E HN 0.084 nan 8.360 nan 0.000 0.452 480 T N 0.790 115.389 114.554 0.074 0.000 2.746 480 T HA -0.180 4.170 4.350 0.000 0.000 0.267 480 T C 1.258 175.992 174.700 0.056 0.000 1.039 480 T CA 1.155 63.288 62.100 0.056 0.000 1.142 480 T CB -0.495 68.403 68.868 0.050 0.000 0.866 480 T HN 0.443 nan 8.240 nan 0.000 0.444 481 W N 2.152 123.398 121.300 -0.089 0.000 2.358 481 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 481 W C 2.444 178.946 176.519 -0.027 0.000 1.208 481 W CA 1.165 58.440 57.345 -0.116 0.000 1.274 481 W CB -0.486 28.790 29.460 -0.308 0.000 1.138 481 W HN 0.302 nan 8.180 nan 0.000 0.515 482 A N 0.566 123.468 122.820 0.137 0.000 1.978 482 A HA -0.246 4.074 4.320 0.000 0.000 0.220 482 A C 1.580 179.157 177.584 -0.013 0.000 1.170 482 A CA 2.245 54.325 52.037 0.072 0.000 0.636 482 A CB -0.983 18.094 19.000 0.129 0.000 0.810 482 A HN 0.287 nan 8.150 nan 0.000 0.448 483 D N -0.716 119.676 120.400 -0.013 0.000 2.084 483 D HA -0.102 4.538 4.640 0.000 0.000 0.196 483 D C 1.835 178.079 176.300 -0.094 0.000 0.985 483 D CA 1.181 55.174 54.000 -0.011 0.000 0.826 483 D CB -0.263 40.523 40.800 -0.024 0.000 0.978 483 D HN 0.291 nan 8.370 nan 0.000 0.456 484 L N 0.443 121.534 121.223 -0.220 0.000 2.043 484 L HA -0.130 4.210 4.340 0.000 0.000 0.212 484 L C 1.685 178.352 176.870 -0.339 0.000 1.075 484 L CA 1.417 56.069 54.840 -0.313 0.000 0.752 484 L CB -0.235 41.536 42.059 -0.481 0.000 0.891 484 L HN 0.138 nan 8.230 nan 0.000 0.432 485 V N -3.205 116.442 119.914 -0.445 0.000 3.249 485 V HA 0.172 4.292 4.120 0.000 0.000 0.338 485 V C 0.959 176.959 176.094 -0.156 0.000 1.363 485 V CA -0.656 61.446 62.300 -0.329 0.000 1.205 485 V CB -1.511 30.051 31.823 -0.435 0.000 1.164 485 V HN 0.384 nan 8.190 nan 0.000 0.458 486 H N 4.487 123.454 119.070 -0.172 0.000 3.167 486 H HA 0.089 4.645 4.556 0.000 0.000 0.306 486 H C -1.932 173.348 175.328 -0.079 0.000 0.965 486 H CA 0.195 56.181 56.048 -0.103 0.000 1.408 486 H CB 1.635 31.345 29.762 -0.085 0.000 1.406 486 H HN 0.397 nan 8.280 nan 0.000 0.576 487 P HA 0.145 nan 4.420 nan 0.000 0.304 487 P C -0.033 177.081 177.300 -0.310 0.000 1.747 487 P CA -0.354 62.301 63.100 -0.742 0.000 1.355 487 P CB 0.463 31.558 31.700 -1.009 0.000 1.657 488 D N 1.375 121.661 120.400 -0.191 0.000 2.221 488 D HA -0.123 4.518 4.640 0.000 0.000 0.204 488 D C 1.580 177.820 176.300 -0.099 0.000 0.982 488 D CA 1.301 55.231 54.000 -0.115 0.000 0.857 488 D CB -0.160 40.599 40.800 -0.068 0.000 0.934 488 D HN 0.279 nan 8.370 nan 0.000 0.475 489 A N 0.225 123.000 122.820 -0.076 0.000 2.345 489 A HA 0.034 4.354 4.320 0.000 0.000 0.225 489 A C 1.863 179.402 177.584 -0.074 0.000 1.243 489 A CA -0.006 52.018 52.037 -0.022 0.000 0.875 489 A CB 0.125 19.246 19.000 0.202 0.000 0.929 489 A HN -0.065 nan 8.150 nan 0.000 0.502 490 Q N 1.075 120.805 119.800 -0.117 0.000 2.096 490 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 490 Q C 1.187 177.129 176.000 -0.096 0.000 0.982 490 Q CA 2.329 58.070 55.803 -0.103 0.000 0.850 490 Q CB -0.223 28.437 28.738 -0.130 0.000 0.901 490 Q HN 0.625 nan 8.270 nan 0.000 0.422 491 D N -0.567 119.760 120.400 -0.121 0.000 2.117 491 D HA -0.116 4.524 4.640 0.000 0.000 0.198 491 D C 1.943 178.144 176.300 -0.165 0.000 0.982 491 D CA 1.239 55.168 54.000 -0.118 0.000 0.828 491 D CB -0.128 40.602 40.800 -0.116 0.000 0.967 491 D HN 0.360 nan 8.370 nan 0.000 0.464 492 I N 0.913 121.316 120.570 -0.278 0.000 2.208 492 I HA -0.244 3.926 4.170 0.000 0.000 0.245 492 I C 2.643 178.578 176.117 -0.304 0.000 1.097 492 I CA 0.657 61.707 61.300 -0.417 0.000 1.363 492 I CB -0.208 37.357 38.000 -0.725 0.000 1.051 492 I HN 0.018 nan 8.210 nan 0.000 0.413 493 L N 0.513 121.625 121.223 -0.186 0.000 2.017 493 L HA -0.265 4.075 4.340 0.000 0.000 0.208 493 L C 2.258 179.096 176.870 -0.053 0.000 1.073 493 L CA 1.654 56.431 54.840 -0.107 0.000 0.745 493 L CB -0.502 41.539 42.059 -0.029 0.000 0.894 493 L HN 0.308 nan 8.230 nan 0.000 0.432 494 D N -0.835 119.539 120.400 -0.042 0.000 2.104 494 D HA -0.172 4.468 4.640 0.000 0.000 0.194 494 D C 2.038 178.337 176.300 -0.001 0.000 0.994 494 D CA 1.851 55.848 54.000 -0.004 0.000 0.830 494 D CB -0.272 40.523 40.800 -0.010 0.000 0.959 494 D HN 0.311 nan 8.370 nan 0.000 0.452 495 T N 1.508 116.040 114.554 -0.036 0.000 2.720 495 T HA -0.158 4.192 4.350 0.000 0.000 0.268 495 T C 1.946 176.642 174.700 -0.006 0.000 1.037 495 T CA 0.607 62.698 62.100 -0.015 0.000 1.144 495 T CB -0.367 68.485 68.868 -0.027 0.000 0.864 495 T HN 0.036 nan 8.240 nan 0.000 0.444 496 L N 1.626 122.808 121.223 -0.067 0.000 2.012 496 L HA -0.102 4.238 4.340 0.000 0.000 0.210 496 L C 2.260 179.176 176.870 0.076 0.000 1.073 496 L CA 1.850 56.657 54.840 -0.056 0.000 0.748 496 L CB -0.709 41.264 42.059 -0.143 0.000 0.891 496 L HN 0.286 nan 8.230 nan 0.000 0.431 497 E N -0.781 119.481 120.200 0.104 0.000 2.150 497 E HA -0.199 4.151 4.350 0.000 0.000 0.193 497 E C 1.724 178.399 176.600 0.125 0.000 0.985 497 E CA 1.123 57.604 56.400 0.134 0.000 0.814 497 E CB -0.182 29.596 29.700 0.131 0.000 0.752 497 E HN 0.578 nan 8.360 nan 0.000 0.466 498 D N 0.767 121.235 120.400 0.114 0.000 2.097 498 D HA -0.099 4.541 4.640 0.000 0.000 0.197 498 D C 1.671 178.094 176.300 0.206 0.000 0.984 498 D CA 0.732 54.811 54.000 0.132 0.000 0.826 498 D CB -0.326 40.532 40.800 0.097 0.000 0.973 498 D HN 0.073 nan 8.370 nan 0.000 0.460 499 N N 0.933 119.768 118.700 0.225 0.000 2.205 499 N HA -0.153 4.587 4.740 0.000 0.000 0.186 499 N C 1.775 177.578 175.510 0.489 0.000 1.015 499 N CA 0.438 53.714 53.050 0.376 0.000 0.862 499 N CB -0.203 38.550 38.487 0.444 0.000 0.986 499 N HN 0.271 nan 8.380 nan 0.000 0.429 500 R N 1.226 121.933 120.500 0.344 0.000 2.073 500 R HA -0.085 4.255 4.340 0.000 0.000 0.234 500 R C 1.279 177.743 176.300 0.274 0.000 1.134 500 R CA 1.122 57.405 56.100 0.306 0.000 0.952 500 R CB 0.130 30.534 30.300 0.173 0.000 0.850 500 R HN 0.068 nan 8.270 nan 0.000 0.433 501 E N -0.186 120.145 120.200 0.218 0.000 2.110 501 E HA -0.221 4.129 4.350 0.000 0.000 0.193 501 E C 1.448 178.154 176.600 0.177 0.000 0.988 501 E CA 1.008 57.504 56.400 0.160 0.000 0.804 501 E CB -0.472 29.302 29.700 0.124 0.000 0.745 501 E HN 0.468 nan 8.360 nan 0.000 0.458 502 W N 0.676 122.017 121.300 0.067 0.000 2.332 502 W HA -0.260 4.401 4.660 0.000 0.000 0.321 502 W C 2.046 178.543 176.519 -0.037 0.000 1.219 502 W CA 1.655 58.993 57.345 -0.012 0.000 1.277 502 W CB -0.702 28.722 29.460 -0.061 0.000 1.161 502 W HN 0.057 nan 8.180 nan 0.000 0.476 503 Y N 0.671 121.153 120.300 0.303 0.000 2.274 503 Y HA -0.296 4.254 4.550 0.000 0.000 0.290 503 Y C 2.659 178.533 175.900 -0.043 0.000 1.145 503 Y CA 2.272 60.436 58.100 0.107 0.000 1.203 503 Y CB -1.137 37.464 38.460 0.234 0.000 0.984 503 Y HN 0.109 nan 8.280 nan 0.000 0.533 504 Q N -0.035 119.855 119.800 0.150 0.000 2.050 504 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 504 Q C 2.259 178.238 176.000 -0.035 0.000 0.980 504 Q CA 2.442 58.283 55.803 0.063 0.000 0.840 504 Q CB -0.453 28.324 28.738 0.064 0.000 0.898 504 Q HN 0.305 nan 8.270 nan 0.000 0.424 505 S N -0.453 115.178 115.700 -0.114 0.000 2.382 505 S HA -0.130 4.340 4.470 0.000 0.000 0.228 505 S C 1.843 176.296 174.600 -0.245 0.000 1.027 505 S CA 1.528 59.620 58.200 -0.180 0.000 0.991 505 S CB -0.570 62.486 63.200 -0.240 0.000 0.823 505 S HN 0.550 nan 8.310 nan 0.000 0.469 506 T N 2.104 116.431 114.554 -0.378 0.000 3.051 506 T HA 0.133 4.483 4.350 0.000 0.000 0.269 506 T C 0.695 175.301 174.700 -0.157 0.000 1.127 506 T CA 0.377 62.254 62.100 -0.373 0.000 1.107 506 T CB -0.429 68.078 68.868 -0.602 0.000 0.898 506 T HN 0.345 nan 8.240 nan 0.000 0.517 507 I N 3.106 123.628 120.570 -0.080 0.000 2.664 507 I HA 0.082 4.252 4.170 0.000 0.000 0.284 507 I C -2.175 173.925 176.117 -0.028 0.000 1.154 507 I CA -2.010 59.280 61.300 -0.017 0.000 1.402 507 I CB 0.198 38.206 38.000 0.014 0.000 1.395 507 I HN -0.101 nan 8.210 nan 0.000 0.545 508 P HA -0.091 nan 4.420 nan 0.000 0.261 508 P C -0.721 176.574 177.300 -0.009 0.000 1.173 508 P CA 0.183 63.274 63.100 -0.016 0.000 0.760 508 P CB 0.306 32.005 31.700 -0.002 0.000 0.783 509 Q N 2.148 121.939 119.800 -0.015 0.000 2.834 509 Q HA 0.335 4.675 4.340 0.000 0.000 0.271 509 Q C -0.116 175.881 176.000 -0.005 0.000 1.196 509 Q CA -0.041 55.757 55.803 -0.009 0.000 1.063 509 Q CB 0.323 29.052 28.738 -0.014 0.000 1.265 509 Q HN 0.557 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 0.002 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517