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_K 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 0.000 174.696 174.700 -0.007 0.000 1.109 183 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 184 E N 2.772 122.966 120.200 -0.009 0.000 2.004 184 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 184 E C 1.880 178.473 176.600 -0.011 0.000 0.985 184 E CA 2.175 58.569 56.400 -0.010 0.000 0.832 184 E CB -0.168 29.525 29.700 -0.011 0.000 0.787 184 E HN 0.617 nan 8.360 nan 0.000 0.466 185 Q N 0.549 120.340 119.800 -0.014 0.000 2.472 185 Q HA 0.092 4.432 4.340 -0.000 0.000 0.208 185 Q C 1.541 177.532 176.000 -0.014 0.000 0.958 185 Q CA 1.048 56.841 55.803 -0.016 0.000 0.932 185 Q CB -0.259 28.467 28.738 -0.021 0.000 1.007 185 Q HN 0.476 nan 8.270 nan 0.000 0.508 186 E N 0.876 121.069 120.200 -0.011 0.000 2.338 186 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 186 E C 0.768 177.366 176.600 -0.005 0.000 1.007 186 E CA 0.896 57.291 56.400 -0.009 0.000 0.849 186 E CB 0.095 29.790 29.700 -0.008 0.000 0.774 186 E HN 0.475 nan 8.360 nan 0.000 0.506 187 D N -0.166 120.231 120.400 -0.005 0.000 2.183 187 D HA -0.077 4.562 4.640 -0.000 0.000 0.205 187 D C 2.042 178.340 176.300 -0.003 0.000 0.962 187 D CA 0.666 54.665 54.000 -0.002 0.000 0.849 187 D CB 0.166 40.964 40.800 -0.003 0.000 0.978 187 D HN 0.066 nan 8.370 nan 0.000 0.488 188 V N 1.667 121.576 119.914 -0.008 0.000 2.358 188 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 188 V C 2.583 178.671 176.094 -0.010 0.000 1.047 188 V CA 0.959 63.252 62.300 -0.012 0.000 1.035 188 V CB -0.537 31.274 31.823 -0.021 0.000 0.658 188 V HN 0.087 nan 8.190 nan 0.000 0.452 189 L N 1.120 122.337 121.223 -0.010 0.000 1.989 189 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 189 L C 2.493 179.365 176.870 0.003 0.000 1.071 189 L CA 2.420 57.256 54.840 -0.006 0.000 0.749 189 L CB -0.746 41.309 42.059 -0.008 0.000 0.890 189 L HN 0.214 nan 8.230 nan 0.000 0.431 190 A N -0.764 122.060 122.820 0.006 0.000 2.019 190 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 190 A C 2.447 180.040 177.584 0.015 0.000 1.164 190 A CA 1.975 54.021 52.037 0.014 0.000 0.644 190 A CB -0.662 18.347 19.000 0.015 0.000 0.805 190 A HN 0.554 nan 8.150 nan 0.000 0.449 191 K N -0.606 119.800 120.400 0.010 0.000 2.155 191 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 191 K C 1.630 178.240 176.600 0.015 0.000 1.052 191 K CA 1.142 57.436 56.287 0.012 0.000 0.948 191 K CB -0.052 32.452 32.500 0.006 0.000 0.728 191 K HN 0.377 nan 8.250 nan 0.000 0.448 192 E N 1.099 121.306 120.200 0.012 0.000 2.047 192 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 192 E C 2.008 178.623 176.600 0.025 0.000 0.987 192 E CA 0.824 57.235 56.400 0.018 0.000 0.799 192 E CB -0.178 29.529 29.700 0.011 0.000 0.752 192 E HN 0.351 nan 8.360 nan 0.000 0.449 193 L N 1.259 122.494 121.223 0.021 0.000 2.549 193 L HA -0.139 4.201 4.340 -0.000 0.000 0.230 193 L C 1.969 178.857 176.870 0.031 0.000 1.162 193 L CA 0.682 55.536 54.840 0.023 0.000 0.834 193 L CB -0.375 41.698 42.059 0.023 0.000 0.947 193 L HN 0.101 nan 8.230 nan 0.000 0.452 194 E N -0.138 120.082 120.200 0.032 0.000 2.274 194 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 194 E C 0.564 177.193 176.600 0.048 0.000 0.996 194 E CA 0.607 57.030 56.400 0.037 0.000 0.840 194 E CB 0.069 29.788 29.700 0.032 0.000 0.772 194 E HN 0.514 nan 8.360 nan 0.000 0.491 195 D N 0.729 121.158 120.400 0.049 0.000 2.395 195 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 195 D C 1.431 177.775 176.300 0.074 0.000 1.146 195 D CA 0.049 54.085 54.000 0.060 0.000 0.830 195 D CB 0.805 41.638 40.800 0.055 0.000 0.958 195 D HN -0.019 nan 8.370 nan 0.000 0.501 196 V N 1.316 121.276 119.914 0.077 0.000 2.568 196 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 196 V C 1.185 177.401 176.094 0.204 0.000 1.072 196 V CA 1.624 63.983 62.300 0.098 0.000 1.084 196 V CB -0.156 31.700 31.823 0.056 0.000 0.676 196 V HN 0.170 nan 8.190 nan 0.000 0.469 197 N N -0.083 118.728 118.700 0.185 0.000 2.336 197 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 197 N C 0.261 175.854 175.510 0.138 0.000 1.113 197 N CA 0.268 53.424 53.050 0.176 0.000 0.858 197 N CB 0.174 38.739 38.487 0.130 0.000 0.970 197 N HN 0.562 nan 8.380 nan 0.000 0.471 198 K N -0.319 120.164 120.400 0.138 0.000 2.138 198 K HA 0.111 4.430 4.320 -0.000 0.000 0.263 198 K C 0.514 177.238 176.600 0.207 0.000 0.965 198 K CA -0.776 55.603 56.287 0.152 0.000 0.868 198 K CB 1.838 34.404 32.500 0.110 0.000 1.083 198 K HN 0.036 nan 8.250 nan 0.000 0.443 199 W N 2.648 123.949 121.300 0.001 0.000 2.311 199 W HA -0.155 4.505 4.660 -0.000 0.000 0.326 199 W C 1.122 177.631 176.519 -0.018 0.000 1.239 199 W CA 1.890 59.226 57.345 -0.016 0.000 1.258 199 W CB 0.001 29.437 29.460 -0.039 0.000 1.165 199 W HN 0.815 nan 8.180 nan 0.000 0.466 200 G N 1.538 110.375 108.800 0.062 0.000 3.340 200 G HA2 0.076 4.036 3.960 -0.000 0.000 0.240 200 G HA3 0.076 4.036 3.960 -0.000 0.000 0.240 200 G C -0.028 174.827 174.900 -0.074 0.000 1.327 200 G CA -0.483 44.573 45.100 -0.074 0.000 1.170 200 G HN 0.128 nan 8.290 nan 0.000 0.520 201 L N 0.810 121.989 121.223 -0.074 0.000 2.653 201 L HA -0.033 4.307 4.340 -0.000 0.000 0.288 201 L C 0.461 177.299 176.870 -0.054 0.000 1.243 201 L CA -0.001 54.819 54.840 -0.035 0.000 0.906 201 L CB 0.182 42.217 42.059 -0.041 0.000 1.154 201 L HN 0.253 nan 8.230 nan 0.000 0.498 202 H N 5.259 124.308 119.070 -0.034 0.000 2.982 202 H HA 0.064 4.620 4.556 -0.000 0.000 0.261 202 H C 0.932 176.220 175.328 -0.066 0.000 1.603 202 H CA 0.526 56.558 56.048 -0.028 0.000 1.398 202 H CB 0.719 30.483 29.762 0.003 0.000 1.693 202 H HN 0.738 nan 8.280 nan 0.000 0.535 203 V N 5.262 125.135 119.914 -0.069 0.000 2.407 203 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 203 V C 1.453 177.480 176.094 -0.112 0.000 1.055 203 V CA 1.685 63.896 62.300 -0.150 0.000 1.049 203 V CB -0.591 31.048 31.823 -0.306 0.000 0.662 203 V HN 0.480 nan 8.190 nan 0.000 0.455 204 F N 0.516 120.525 119.950 0.099 0.000 2.171 204 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 204 F C 2.608 178.419 175.800 0.018 0.000 1.090 204 F CA 2.116 60.135 58.000 0.031 0.000 1.293 204 F CB -0.633 38.387 39.000 0.035 0.000 1.013 204 F HN 0.072 nan 8.300 nan 0.000 0.486 205 R N 0.641 121.262 120.500 0.200 0.000 2.066 205 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 205 R C 2.258 178.552 176.300 -0.010 0.000 1.131 205 R CA 1.382 57.440 56.100 -0.070 0.000 0.955 205 R CB -0.470 29.659 30.300 -0.286 0.000 0.851 205 R HN 0.238 nan 8.270 nan 0.000 0.432 206 I N 0.714 121.297 120.570 0.021 0.000 2.335 206 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 206 I C 2.434 178.543 176.117 -0.014 0.000 1.129 206 I CA 1.187 62.485 61.300 -0.003 0.000 1.402 206 I CB -0.394 37.602 38.000 -0.006 0.000 1.069 206 I HN 0.314 nan 8.210 nan 0.000 0.424 207 A N 0.611 123.426 122.820 -0.007 0.000 1.902 207 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 207 A C 2.222 179.802 177.584 -0.008 0.000 1.181 207 A CA 1.678 53.706 52.037 -0.014 0.000 0.623 207 A CB -0.457 18.545 19.000 0.003 0.000 0.818 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 E N -0.079 120.120 120.200 -0.002 0.000 2.016 208 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 208 E C 1.822 178.409 176.600 -0.022 0.000 0.985 208 E CA 1.027 57.419 56.400 -0.014 0.000 0.802 208 E CB -0.347 29.339 29.700 -0.024 0.000 0.762 208 E HN 0.575 nan 8.360 nan 0.000 0.448 209 L N 1.348 122.555 121.223 -0.025 0.000 2.450 209 L HA -0.138 4.202 4.340 -0.000 0.000 0.225 209 L C 2.117 178.974 176.870 -0.022 0.000 1.145 209 L CA 0.959 55.784 54.840 -0.025 0.000 0.801 209 L CB -0.449 41.594 42.059 -0.027 0.000 0.924 209 L HN 0.158 nan 8.230 nan 0.000 0.447 210 S N -1.499 114.188 115.700 -0.022 0.000 2.578 210 S HA 0.285 4.755 4.470 -0.000 0.000 0.231 210 S C 1.260 175.845 174.600 -0.024 0.000 0.994 210 S CA 0.150 58.336 58.200 -0.023 0.000 0.956 210 S CB 0.686 63.870 63.200 -0.026 0.000 0.870 210 S HN 0.429 nan 8.310 nan 0.000 0.494 211 G N 2.240 111.027 108.800 -0.021 0.000 2.295 211 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.287 211 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.287 211 G C 0.197 175.086 174.900 -0.019 0.000 1.055 211 G CA 0.178 45.267 45.100 -0.020 0.000 0.922 211 G HN 1.164 nan 8.290 nan 0.000 0.503 212 N N -1.532 117.157 118.700 -0.018 0.000 2.771 212 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 212 N C 0.703 176.197 175.510 -0.027 0.000 1.069 212 N CA 1.424 54.463 53.050 -0.018 0.000 0.688 212 N CB -0.340 38.142 38.487 -0.009 0.000 0.928 212 N HN 0.637 nan 8.380 nan 0.000 0.551 213 R N -0.324 120.156 120.500 -0.035 0.000 2.688 213 R HA 0.233 4.573 4.340 -0.000 0.000 0.396 213 R C -1.851 174.418 176.300 -0.052 0.000 1.081 213 R CA -0.706 55.368 56.100 -0.042 0.000 1.093 213 R CB 0.673 30.950 30.300 -0.038 0.000 1.338 213 R HN 0.350 nan 8.270 nan 0.000 0.613 214 P HA -0.167 nan 4.420 nan 0.000 0.217 214 P C 1.416 178.664 177.300 -0.086 0.000 1.150 214 P CA 0.657 63.712 63.100 -0.075 0.000 0.832 214 P CB 0.435 32.077 31.700 -0.097 0.000 0.787 215 L N 0.271 121.427 121.223 -0.112 0.000 1.994 215 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 215 L C 2.360 179.191 176.870 -0.066 0.000 1.071 215 L CA 2.393 57.163 54.840 -0.117 0.000 0.745 215 L CB -1.771 40.186 42.059 -0.170 0.000 0.892 215 L HN -0.070 nan 8.230 nan 0.000 0.431 216 T N -1.045 113.475 114.554 -0.057 0.000 2.708 216 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 216 T C 1.968 176.661 174.700 -0.010 0.000 1.037 216 T CA 1.735 63.810 62.100 -0.041 0.000 1.146 216 T CB -0.483 68.353 68.868 -0.053 0.000 0.865 216 T HN 0.196 nan 8.240 nan 0.000 0.435 217 V N 1.429 121.334 119.914 -0.015 0.000 2.233 217 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 217 V C 2.430 178.549 176.094 0.042 0.000 1.050 217 V CA 1.634 63.944 62.300 0.015 0.000 1.010 217 V CB -0.627 31.192 31.823 -0.006 0.000 0.637 217 V HN 0.469 nan 8.190 nan 0.000 0.444 218 I N -1.051 119.519 120.570 0.000 0.000 2.226 218 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 218 I C 2.604 178.727 176.117 0.010 0.000 1.100 218 I CA 1.324 62.618 61.300 -0.011 0.000 1.374 218 I CB -0.360 37.613 38.000 -0.045 0.000 1.057 218 I HN 0.271 nan 8.210 nan 0.000 0.413 219 M N -0.150 119.466 119.600 0.026 0.000 2.080 219 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 219 M C 2.481 178.843 176.300 0.102 0.000 1.068 219 M CA 1.851 57.196 55.300 0.075 0.000 1.109 219 M CB -1.503 31.102 32.600 0.008 0.000 1.342 219 M HN 0.380 nan 8.290 nan 0.000 0.405 220 H N 0.220 119.265 119.070 -0.042 0.000 2.319 220 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 220 H C 1.687 177.052 175.328 0.061 0.000 1.092 220 H CA 2.506 58.537 56.048 -0.028 0.000 1.302 220 H CB 0.092 29.827 29.762 -0.046 0.000 1.373 220 H HN 0.439 nan 8.280 nan 0.000 0.497 221 T N -0.590 113.961 114.554 -0.005 0.000 2.833 221 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 221 T C 2.309 176.964 174.700 -0.074 0.000 1.054 221 T CA 1.291 63.357 62.100 -0.057 0.000 1.135 221 T CB -0.424 68.448 68.868 0.007 0.000 0.869 221 T HN 0.297 nan 8.240 nan 0.000 0.466 222 I N -0.449 120.086 120.570 -0.058 0.000 2.353 222 I HA 0.012 4.182 4.170 -0.000 0.000 0.248 222 I C 2.100 178.206 176.117 -0.019 0.000 1.119 222 I CA 0.995 62.192 61.300 -0.171 0.000 1.417 222 I CB -0.338 37.494 38.000 -0.280 0.000 1.078 222 I HN 0.085 nan 8.210 nan 0.000 0.421 223 F N 1.113 120.989 119.950 -0.123 0.000 2.134 223 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 223 F C 2.713 178.457 175.800 -0.093 0.000 1.097 223 F CA 1.279 59.239 58.000 -0.067 0.000 1.264 223 F CB -0.536 38.433 39.000 -0.052 0.000 1.001 223 F HN 0.067 nan 8.300 nan 0.000 0.479 224 Q N 0.123 119.917 119.800 -0.009 0.000 1.993 224 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 224 Q C 2.241 178.230 176.000 -0.018 0.000 0.984 224 Q CA 1.749 57.514 55.803 -0.064 0.000 0.837 224 Q CB -0.877 27.772 28.738 -0.149 0.000 0.902 224 Q HN 0.376 nan 8.270 nan 0.000 0.423 225 E N 0.978 121.166 120.200 -0.019 0.000 2.114 225 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 225 E C 1.477 178.100 176.600 0.038 0.000 1.008 225 E CA 1.501 57.911 56.400 0.017 0.000 0.810 225 E CB -0.017 29.694 29.700 0.019 0.000 0.739 225 E HN 0.181 nan 8.360 nan 0.000 0.456 226 R N -0.317 120.193 120.500 0.017 0.000 2.317 226 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 226 R C 0.102 176.396 176.300 -0.011 0.000 0.914 226 R CA 0.636 56.745 56.100 0.015 0.000 1.060 226 R CB 0.155 30.451 30.300 -0.006 0.000 1.015 226 R HN 0.147 nan 8.270 nan 0.000 0.498 227 D N 0.103 120.500 120.400 -0.005 0.000 2.837 227 D HA -0.197 4.443 4.640 -0.000 0.000 0.230 227 D C 0.468 176.763 176.300 -0.009 0.000 1.152 227 D CA 0.474 54.472 54.000 -0.004 0.000 0.736 227 D CB -0.943 39.849 40.800 -0.014 0.000 1.084 227 D HN 0.265 nan 8.370 nan 0.000 0.429 228 L N -0.517 120.703 121.223 -0.004 0.000 2.141 228 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 228 L C 2.577 179.567 176.870 0.201 0.000 1.094 228 L CA 0.663 55.535 54.840 0.053 0.000 0.763 228 L CB -0.304 41.625 42.059 -0.216 0.000 0.908 228 L HN 0.278 nan 8.230 nan 0.000 0.437 229 L N -0.021 121.332 121.223 0.216 0.000 2.012 229 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 229 L C 2.742 179.689 176.870 0.128 0.000 1.073 229 L CA 1.591 56.560 54.840 0.216 0.000 0.748 229 L CB -0.443 41.714 42.059 0.163 0.000 0.891 229 L HN 0.252 nan 8.230 nan 0.000 0.431 230 K N -0.471 119.966 120.400 0.061 0.000 1.984 230 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 230 K C 2.032 178.607 176.600 -0.042 0.000 1.046 230 K CA 1.868 58.163 56.287 0.014 0.000 0.934 230 K CB -0.130 32.366 32.500 -0.007 0.000 0.717 230 K HN 0.169 nan 8.250 nan 0.000 0.438 231 T N 0.411 114.884 114.554 -0.135 0.000 2.760 231 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 231 T C 0.919 175.306 174.700 -0.523 0.000 1.047 231 T CA 1.486 63.358 62.100 -0.380 0.000 1.139 231 T CB -0.188 68.329 68.868 -0.585 0.000 0.855 231 T HN 0.181 nan 8.240 nan 0.000 0.471 232 F N 0.277 120.258 119.950 0.051 0.000 2.683 232 F HA 0.382 4.909 4.527 -0.000 0.000 0.306 232 F C 0.351 176.189 175.800 0.064 0.000 1.102 232 F CA -0.878 57.162 58.000 0.068 0.000 1.244 232 F CB 0.271 39.332 39.000 0.103 0.000 1.029 232 F HN -0.240 nan 8.300 nan 0.000 0.545 233 K N 1.307 121.802 120.400 0.157 0.000 3.451 233 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 233 K C -0.488 176.184 176.600 0.121 0.000 0.944 233 K CA 0.565 56.920 56.287 0.112 0.000 0.734 233 K CB -2.118 30.435 32.500 0.087 0.000 1.437 233 K HN 0.423 nan 8.250 nan 0.000 0.454 234 I N 1.436 122.090 120.570 0.140 0.000 2.312 234 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 234 I C -1.829 174.328 176.117 0.067 0.000 1.031 234 I CA -2.349 59.009 61.300 0.098 0.000 1.293 234 I CB 0.908 38.989 38.000 0.135 0.000 1.403 234 I HN -0.128 nan 8.210 nan 0.000 0.484 235 P HA 0.030 nan 4.420 nan 0.000 0.265 235 P C 1.099 178.417 177.300 0.030 0.000 1.222 235 P CA -0.096 63.023 63.100 0.031 0.000 0.767 235 P CB 0.780 32.491 31.700 0.018 0.000 0.801 236 V N 4.050 123.994 119.914 0.051 0.000 2.317 236 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 236 V C 2.040 178.148 176.094 0.024 0.000 1.065 236 V CA 2.477 64.816 62.300 0.066 0.000 1.049 236 V CB -1.056 30.823 31.823 0.094 0.000 0.651 236 V HN 0.647 nan 8.190 nan 0.000 0.450 237 D N -0.707 119.700 120.400 0.012 0.000 2.144 237 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 237 D C 1.919 178.218 176.300 -0.003 0.000 0.984 237 D CA 1.895 55.893 54.000 -0.003 0.000 0.834 237 D CB -0.515 40.286 40.800 0.001 0.000 0.955 237 D HN 0.448 nan 8.370 nan 0.000 0.465 238 T N 1.496 116.050 114.554 -0.001 0.000 2.777 238 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 238 T C 2.034 176.730 174.700 -0.007 0.000 1.040 238 T CA 0.312 62.409 62.100 -0.004 0.000 1.141 238 T CB -0.312 68.542 68.868 -0.023 0.000 0.868 238 T HN 0.139 nan 8.240 nan 0.000 0.444 239 L N 0.257 121.459 121.223 -0.034 0.000 1.989 239 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 239 L C 2.295 179.152 176.870 -0.022 0.000 1.071 239 L CA 1.645 56.442 54.840 -0.071 0.000 0.749 239 L CB -0.340 41.656 42.059 -0.104 0.000 0.890 239 L HN 0.225 nan 8.230 nan 0.000 0.431 240 I N -0.346 120.206 120.570 -0.031 0.000 2.286 240 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 240 I C 2.481 178.583 176.117 -0.026 0.000 1.115 240 I CA 1.486 62.754 61.300 -0.054 0.000 1.392 240 I CB -0.734 37.206 38.000 -0.100 0.000 1.065 240 I HN 0.215 nan 8.210 nan 0.000 0.418 241 T N -0.597 113.958 114.554 0.001 0.000 2.708 241 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 241 T C 1.841 176.559 174.700 0.030 0.000 1.037 241 T CA 1.742 63.851 62.100 0.015 0.000 1.146 241 T CB -0.492 68.394 68.868 0.030 0.000 0.865 241 T HN 0.334 nan 8.240 nan 0.000 0.435 242 Y N 1.766 122.038 120.300 -0.047 0.000 2.133 242 Y HA -0.035 4.515 4.550 -0.000 0.000 0.287 242 Y C 2.078 177.966 175.900 -0.020 0.000 1.134 242 Y CA 1.048 59.127 58.100 -0.035 0.000 1.133 242 Y CB -0.617 37.802 38.460 -0.068 0.000 0.987 242 Y HN 0.090 nan 8.280 nan 0.000 0.502 243 L N -0.678 120.510 121.223 -0.058 0.000 2.043 243 L HA -0.333 4.007 4.340 -0.000 0.000 0.212 243 L C 2.523 179.314 176.870 -0.132 0.000 1.075 243 L CA 1.457 56.230 54.840 -0.112 0.000 0.752 243 L CB -0.637 41.394 42.059 -0.047 0.000 0.891 243 L HN 0.342 nan 8.230 nan 0.000 0.432 244 M N -0.723 118.822 119.600 -0.092 0.000 2.086 244 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 244 M C 2.402 178.671 176.300 -0.051 0.000 1.067 244 M CA 2.087 57.352 55.300 -0.059 0.000 1.116 244 M CB -1.478 31.098 32.600 -0.040 0.000 1.348 244 M HN 0.277 nan 8.290 nan 0.000 0.407 245 T N 1.411 115.913 114.554 -0.087 0.000 2.708 245 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 245 T C 1.860 176.557 174.700 -0.005 0.000 1.037 245 T CA 1.231 63.315 62.100 -0.027 0.000 1.146 245 T CB -0.511 68.307 68.868 -0.084 0.000 0.865 245 T HN 0.226 nan 8.240 nan 0.000 0.435 246 L N 1.501 122.556 121.223 -0.280 0.000 1.970 246 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 246 L C 2.498 179.419 176.870 0.085 0.000 1.071 246 L CA 2.099 56.797 54.840 -0.237 0.000 0.751 246 L CB -0.790 41.013 42.059 -0.426 0.000 0.889 246 L HN 0.268 nan 8.230 nan 0.000 0.432 247 E N -0.836 119.407 120.200 0.073 0.000 2.130 247 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 247 E C 1.773 178.485 176.600 0.186 0.000 0.998 247 E CA 1.611 58.104 56.400 0.154 0.000 0.806 247 E CB -0.116 29.595 29.700 0.019 0.000 0.738 247 E HN 0.569 nan 8.360 nan 0.000 0.459 248 D N -0.552 119.920 120.400 0.120 0.000 2.218 248 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 248 D C 1.158 177.479 176.300 0.034 0.000 0.976 248 D CA 1.023 55.062 54.000 0.064 0.000 0.853 248 D CB -0.199 40.611 40.800 0.017 0.000 0.939 248 D HN 0.391 nan 8.370 nan 0.000 0.481 249 H N -1.622 117.471 119.070 0.038 0.000 2.547 249 H HA 0.090 4.645 4.556 -0.000 0.000 0.266 249 H C -0.336 175.005 175.328 0.021 0.000 0.988 249 H CA 0.095 56.153 56.048 0.017 0.000 1.147 249 H CB -0.254 29.465 29.762 -0.073 0.000 1.365 249 H HN 0.130 nan 8.280 nan 0.000 0.589 250 Y N 0.996 121.389 120.300 0.155 0.000 2.350 250 Y HA 0.112 4.662 4.550 -0.000 0.000 0.340 250 Y C 0.524 176.555 175.900 0.219 0.000 1.006 250 Y CA -0.566 57.613 58.100 0.132 0.000 1.166 250 Y CB 0.304 38.790 38.460 0.042 0.000 1.168 250 Y HN 0.268 nan 8.280 nan 0.000 0.502 251 H N 2.250 121.423 119.070 0.172 0.000 2.964 251 H HA 0.073 4.629 4.556 -0.000 0.000 0.328 251 H C 0.569 175.965 175.328 0.112 0.000 1.030 251 H CA 0.055 56.174 56.048 0.118 0.000 1.445 251 H CB 1.138 30.972 29.762 0.120 0.000 1.449 251 H HN 0.958 nan 8.280 nan 0.000 0.581 252 A N 3.311 126.237 122.820 0.176 0.000 1.970 252 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 252 A C 1.641 179.285 177.584 0.100 0.000 1.170 252 A CA 1.107 53.210 52.037 0.110 0.000 0.645 252 A CB -0.043 18.991 19.000 0.057 0.000 0.816 252 A HN 0.847 nan 8.150 nan 0.000 0.447 253 D N -0.299 120.165 120.400 0.106 0.000 2.323 253 D HA 0.096 4.736 4.640 -0.000 0.000 0.239 253 D C -0.176 176.196 176.300 0.120 0.000 1.129 253 D CA 0.067 54.121 54.000 0.090 0.000 0.865 253 D CB -0.362 40.478 40.800 0.066 0.000 0.913 253 D HN 0.094 nan 8.370 nan 0.000 0.517 254 V N 1.150 121.155 119.914 0.152 0.000 2.347 254 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 254 V C 1.457 177.615 176.094 0.106 0.000 1.021 254 V CA -0.402 61.986 62.300 0.147 0.000 0.847 254 V CB 0.965 32.901 31.823 0.188 0.000 0.990 254 V HN 0.196 nan 8.190 nan 0.000 0.444 255 A N 4.249 127.118 122.820 0.083 0.000 1.908 255 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 255 A C 1.777 179.415 177.584 0.089 0.000 1.181 255 A CA 2.276 54.352 52.037 0.065 0.000 0.627 255 A CB -0.354 18.667 19.000 0.035 0.000 0.818 255 A HN 0.912 nan 8.150 nan 0.000 0.445 256 Y N -1.203 119.042 120.300 -0.092 0.000 2.447 256 Y HA 0.207 4.757 4.550 -0.000 0.000 0.286 256 Y C 0.701 176.417 175.900 -0.308 0.000 1.153 256 Y CA 0.387 58.368 58.100 -0.199 0.000 1.241 256 Y CB 0.182 38.361 38.460 -0.468 0.000 1.284 256 Y HN 0.360 nan 8.280 nan 0.000 0.520 257 H N 2.264 121.310 119.070 -0.039 0.000 3.460 257 H HA 0.181 4.737 4.556 -0.000 0.000 0.238 257 H C -0.811 174.530 175.328 0.022 0.000 1.752 257 H CA 0.136 56.084 56.048 -0.168 0.000 1.503 257 H CB -1.000 28.408 29.762 -0.591 0.000 1.830 257 H HN 0.402 nan 8.280 nan 0.000 0.614 258 N N -0.634 118.123 118.700 0.095 0.000 3.229 258 N HA 0.044 4.784 4.740 -0.000 0.000 0.315 258 N C 0.894 176.280 175.510 -0.205 0.000 1.520 258 N CA -0.982 52.155 53.050 0.145 0.000 0.769 258 N CB 0.360 38.904 38.487 0.096 0.000 1.766 258 N HN 0.151 nan 8.380 nan 0.000 0.618 259 N N 0.142 118.662 118.700 -0.301 0.000 2.348 259 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 259 N C 1.049 176.341 175.510 -0.363 0.000 1.019 259 N CA 1.232 53.934 53.050 -0.580 0.000 0.880 259 N CB -0.387 37.940 38.487 -0.267 0.000 0.965 259 N HN 0.672 nan 8.380 nan 0.000 0.437 260 I N 0.344 120.807 120.570 -0.178 0.000 2.286 260 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 260 I C 2.645 178.724 176.117 -0.064 0.000 1.104 260 I CA 1.149 62.379 61.300 -0.117 0.000 1.397 260 I CB -0.546 37.410 38.000 -0.073 0.000 1.072 260 I HN 0.147 nan 8.210 nan 0.000 0.417 261 H N 1.775 120.735 119.070 -0.183 0.000 2.290 261 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 261 H C 2.180 177.317 175.328 -0.318 0.000 1.087 261 H CA 1.881 57.685 56.048 -0.407 0.000 1.291 261 H CB -0.183 29.226 29.762 -0.589 0.000 1.369 261 H HN 0.258 nan 8.280 nan 0.000 0.492 262 A N 1.128 123.652 122.820 -0.492 0.000 1.892 262 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 262 A C 2.709 180.079 177.584 -0.356 0.000 1.188 262 A CA 2.407 54.151 52.037 -0.488 0.000 0.631 262 A CB -1.585 16.902 19.000 -0.856 0.000 0.822 262 A HN 0.677 nan 8.150 nan 0.000 0.447 263 A N -0.372 122.253 122.820 -0.325 0.000 1.940 263 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 263 A C 1.866 179.320 177.584 -0.217 0.000 1.176 263 A CA 2.300 54.203 52.037 -0.223 0.000 0.631 263 A CB -0.691 18.195 19.000 -0.191 0.000 0.814 263 A HN 0.570 nan 8.150 nan 0.000 0.446 264 D N -0.484 119.757 120.400 -0.265 0.000 2.097 264 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 264 D C 1.813 177.913 176.300 -0.334 0.000 0.984 264 D CA 1.557 55.386 54.000 -0.285 0.000 0.826 264 D CB -0.150 40.473 40.800 -0.296 0.000 0.973 264 D HN 0.144 nan 8.370 nan 0.000 0.460 265 V N -0.057 119.608 119.914 -0.414 0.000 2.407 265 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 265 V C 2.637 178.594 176.094 -0.228 0.000 1.055 265 V CA 1.148 63.224 62.300 -0.374 0.000 1.049 265 V CB -0.332 31.180 31.823 -0.517 0.000 0.662 265 V HN 0.134 nan 8.190 nan 0.000 0.455 266 V N -0.297 119.512 119.914 -0.176 0.000 2.261 266 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 266 V C 2.535 178.613 176.094 -0.026 0.000 1.047 266 V CA 2.305 64.559 62.300 -0.077 0.000 1.015 266 V CB -0.677 31.114 31.823 -0.053 0.000 0.642 266 V HN 0.539 nan 8.190 nan 0.000 0.446 267 Q N -0.032 119.732 119.800 -0.060 0.000 2.124 267 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 267 Q C 2.395 178.418 176.000 0.038 0.000 0.977 267 Q CA 2.240 58.044 55.803 0.002 0.000 0.850 267 Q CB -0.184 28.515 28.738 -0.065 0.000 0.901 267 Q HN 0.668 nan 8.270 nan 0.000 0.429 268 S N -0.083 115.561 115.700 -0.092 0.000 2.368 268 S HA -0.095 4.374 4.470 -0.000 0.000 0.224 268 S C 1.983 176.666 174.600 0.138 0.000 1.029 268 S CA 1.561 59.722 58.200 -0.064 0.000 0.988 268 S CB -0.378 62.666 63.200 -0.259 0.000 0.838 268 S HN 0.452 nan 8.310 nan 0.000 0.462 269 T N 0.817 115.393 114.554 0.036 0.000 2.746 269 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 269 T C 1.724 176.477 174.700 0.088 0.000 1.039 269 T CA 1.804 63.917 62.100 0.022 0.000 1.142 269 T CB -0.467 68.382 68.868 -0.031 0.000 0.866 269 T HN 0.577 nan 8.240 nan 0.000 0.444 270 H N 0.994 120.082 119.070 0.030 0.000 2.319 270 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 270 H C 1.988 177.374 175.328 0.096 0.000 1.092 270 H CA 1.654 57.731 56.048 0.049 0.000 1.302 270 H CB -0.636 29.150 29.762 0.040 0.000 1.373 270 H HN 0.156 nan 8.280 nan 0.000 0.497 271 V N 0.634 120.564 119.914 0.027 0.000 2.307 271 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 271 V C 2.799 178.943 176.094 0.082 0.000 1.045 271 V CA 1.728 64.054 62.300 0.043 0.000 1.024 271 V CB -0.663 31.370 31.823 0.350 0.000 0.651 271 V HN 0.398 nan 8.190 nan 0.000 0.449 272 L N -0.674 120.649 121.223 0.168 0.000 2.079 272 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 272 L C 2.418 179.378 176.870 0.150 0.000 1.081 272 L CA 1.462 56.394 54.840 0.153 0.000 0.752 272 L CB -0.534 41.568 42.059 0.072 0.000 0.896 272 L HN 0.313 nan 8.230 nan 0.000 0.433 273 L N -0.873 120.395 121.223 0.076 0.000 2.191 273 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 273 L C 2.209 179.134 176.870 0.091 0.000 1.103 273 L CA 0.911 55.802 54.840 0.084 0.000 0.769 273 L CB -0.247 41.829 42.059 0.028 0.000 0.908 273 L HN 0.190 nan 8.230 nan 0.000 0.438 274 S N -1.628 114.079 115.700 0.012 0.000 2.631 274 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 274 S C 0.898 175.518 174.600 0.033 0.000 0.958 274 S CA 0.011 58.211 58.200 -0.000 0.000 0.920 274 S CB -0.234 62.914 63.200 -0.087 0.000 0.776 274 S HN 0.359 nan 8.310 nan 0.000 0.517 275 T N 3.206 117.806 114.554 0.076 0.000 2.934 275 T HA 0.074 4.424 4.350 -0.000 0.000 0.306 275 T C -1.645 173.078 174.700 0.039 0.000 1.042 275 T CA -1.346 60.793 62.100 0.066 0.000 1.145 275 T CB 0.635 69.578 68.868 0.125 0.000 0.982 275 T HN 0.002 nan 8.240 nan 0.000 0.544 276 P HA -0.116 nan 4.420 nan 0.000 0.216 276 P C 1.293 178.583 177.300 -0.017 0.000 1.157 276 P CA 1.538 64.634 63.100 -0.007 0.000 0.880 276 P CB -0.060 31.628 31.700 -0.020 0.000 0.791 277 A N -1.184 121.616 122.820 -0.033 0.000 2.131 277 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 277 A C 1.743 179.294 177.584 -0.056 0.000 1.158 277 A CA 1.263 53.265 52.037 -0.059 0.000 0.665 277 A CB -1.351 17.588 19.000 -0.101 0.000 0.795 277 A HN 0.196 nan 8.150 nan 0.000 0.460 278 L N -0.329 120.889 121.223 -0.008 0.000 2.872 278 L HA 0.188 4.528 4.340 -0.000 0.000 0.245 278 L C 0.194 177.068 176.870 0.008 0.000 1.211 278 L CA -0.489 54.355 54.840 0.008 0.000 1.013 278 L CB 0.007 42.168 42.059 0.170 0.000 1.326 278 L HN 0.208 nan 8.230 nan 0.000 0.525 279 E N 1.867 122.061 120.200 -0.010 0.000 2.606 279 E HA 0.070 4.420 4.350 -0.000 0.000 0.248 279 E C 1.153 177.739 176.600 -0.024 0.000 1.005 279 E CA 0.811 57.207 56.400 -0.006 0.000 0.946 279 E CB 0.415 30.106 29.700 -0.015 0.000 0.928 279 E HN 0.348 nan 8.360 nan 0.000 0.494 280 A N 3.156 125.978 122.820 0.002 0.000 2.774 280 A HA -0.245 4.075 4.320 -0.000 0.000 0.290 280 A C 1.238 178.785 177.584 -0.061 0.000 1.484 280 A CA 1.028 53.061 52.037 -0.006 0.000 0.863 280 A CB -2.013 16.980 19.000 -0.011 0.000 0.989 280 A HN 0.450 nan 8.150 nan 0.000 0.554 281 V N -2.115 117.714 119.914 -0.141 0.000 2.535 281 V HA 0.089 4.209 4.120 -0.000 0.000 0.246 281 V C 1.077 176.897 176.094 -0.458 0.000 1.045 281 V CA 1.623 63.702 62.300 -0.368 0.000 1.058 281 V CB -0.382 31.070 31.823 -0.619 0.000 0.689 281 V HN 0.543 nan 8.190 nan 0.000 0.461 282 F N 0.721 120.690 119.950 0.032 0.000 2.422 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.333 282 F C 0.972 176.803 175.800 0.053 0.000 1.095 282 F CA -0.975 57.052 58.000 0.046 0.000 1.038 282 F CB 0.942 39.974 39.000 0.053 0.000 1.156 282 F HN -0.066 nan 8.300 nan 0.000 0.483 283 T N -2.140 112.572 114.554 0.263 0.000 2.788 283 T HA 0.102 4.452 4.350 -0.000 0.000 0.287 283 T C 0.836 175.661 174.700 0.209 0.000 1.007 283 T CA -0.690 61.520 62.100 0.184 0.000 1.005 283 T CB 0.761 69.729 68.868 0.166 0.000 1.012 283 T HN 0.544 nan 8.240 nan 0.000 0.530 284 D N 0.017 120.532 120.400 0.192 0.000 2.178 284 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 284 D C 1.893 178.445 176.300 0.420 0.000 0.980 284 D CA 0.729 54.883 54.000 0.256 0.000 0.842 284 D CB -0.121 40.758 40.800 0.131 0.000 0.948 284 D HN 0.384 nan 8.370 nan 0.000 0.472 285 L N 1.469 122.932 121.223 0.400 0.000 2.056 285 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 285 L C 1.998 178.919 176.870 0.085 0.000 1.078 285 L CA 1.659 56.621 54.840 0.203 0.000 0.749 285 L CB -0.341 41.808 42.059 0.150 0.000 0.901 285 L HN -0.065 nan 8.230 nan 0.000 0.433 286 E N -0.515 119.768 120.200 0.138 0.000 2.072 286 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 286 E C 2.280 178.890 176.600 0.017 0.000 0.985 286 E CA 1.563 58.022 56.400 0.099 0.000 0.801 286 E CB -0.217 29.608 29.700 0.209 0.000 0.750 286 E HN 0.530 nan 8.360 nan 0.000 0.452 287 I N 0.851 121.460 120.570 0.065 0.000 2.226 287 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 287 I C 2.481 178.609 176.117 0.018 0.000 1.100 287 I CA 0.580 61.894 61.300 0.024 0.000 1.374 287 I CB -0.159 37.893 38.000 0.087 0.000 1.057 287 I HN 0.135 nan 8.210 nan 0.000 0.413 288 L N 1.222 122.465 121.223 0.034 0.000 2.017 288 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 288 L C 2.577 179.487 176.870 0.068 0.000 1.073 288 L CA 2.208 57.041 54.840 -0.011 0.000 0.745 288 L CB -0.792 41.161 42.059 -0.178 0.000 0.894 288 L HN 0.191 nan 8.230 nan 0.000 0.432 289 A N -0.429 122.406 122.820 0.026 0.000 1.883 289 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 289 A C 2.466 180.118 177.584 0.114 0.000 1.186 289 A CA 2.052 54.138 52.037 0.081 0.000 0.624 289 A CB -1.292 17.729 19.000 0.035 0.000 0.822 289 A HN 0.603 nan 8.150 nan 0.000 0.444 290 A N -0.150 122.685 122.820 0.025 0.000 1.902 290 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 290 A C 2.141 179.743 177.584 0.030 0.000 1.181 290 A CA 1.616 53.642 52.037 -0.018 0.000 0.623 290 A CB -0.608 18.319 19.000 -0.121 0.000 0.818 290 A HN 0.513 nan 8.150 nan 0.000 0.443 291 I N -2.094 118.521 120.570 0.075 0.000 2.252 291 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 291 I C 2.350 178.592 176.117 0.209 0.000 1.102 291 I CA 1.360 62.733 61.300 0.122 0.000 1.385 291 I CB -0.327 37.744 38.000 0.119 0.000 1.064 291 I HN 0.432 nan 8.210 nan 0.000 0.414 292 F N 1.997 122.035 119.950 0.147 0.000 2.146 292 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 292 F C 2.488 178.351 175.800 0.105 0.000 1.096 292 F CA 1.295 59.410 58.000 0.192 0.000 1.275 292 F CB -0.423 38.738 39.000 0.269 0.000 1.008 292 F HN -0.009 nan 8.300 nan 0.000 0.480 293 A N -0.383 122.461 122.820 0.041 0.000 1.908 293 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 293 A C 2.380 179.915 177.584 -0.081 0.000 1.181 293 A CA 2.200 54.196 52.037 -0.069 0.000 0.627 293 A CB -1.338 17.681 19.000 0.031 0.000 0.818 293 A HN 0.448 nan 8.150 nan 0.000 0.445 294 S N -0.082 115.590 115.700 -0.047 0.000 2.359 294 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 294 S C 2.323 176.935 174.600 0.020 0.000 1.035 294 S CA 1.287 59.455 58.200 -0.054 0.000 1.018 294 S CB -0.575 62.575 63.200 -0.083 0.000 0.876 294 S HN 0.842 nan 8.310 nan 0.000 0.448 295 A N 1.687 124.479 122.820 -0.047 0.000 1.940 295 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 295 A C 2.064 179.623 177.584 -0.041 0.000 1.176 295 A CA 1.668 53.672 52.037 -0.055 0.000 0.631 295 A CB -0.755 18.221 19.000 -0.039 0.000 0.814 295 A HN 0.717 nan 8.150 nan 0.000 0.446 296 I N -3.740 116.713 120.570 -0.195 0.000 3.956 296 I HA 0.087 4.257 4.170 -0.000 0.000 0.333 296 I C 1.879 177.910 176.117 -0.143 0.000 1.302 296 I CA 0.661 61.845 61.300 -0.193 0.000 1.122 296 I CB -0.536 37.203 38.000 -0.436 0.000 1.013 296 I HN 0.486 nan 8.210 nan 0.000 0.405 297 H N 1.212 120.204 119.070 -0.130 0.000 2.496 297 H HA -0.195 4.360 4.556 -0.000 0.000 0.296 297 H C 0.105 175.275 175.328 -0.263 0.000 1.107 297 H CA 1.867 57.851 56.048 -0.107 0.000 1.263 297 H CB -0.133 29.592 29.762 -0.061 0.000 1.369 297 H HN 0.444 nan 8.280 nan 0.000 0.541 298 D N 0.720 120.584 120.400 -0.892 0.000 2.562 298 D HA 0.103 4.743 4.640 -0.000 0.000 0.246 298 D C -0.053 175.766 176.300 -0.802 0.000 1.347 298 D CA -0.271 53.036 54.000 -1.156 0.000 0.800 298 D CB 0.814 41.307 40.800 -0.512 0.000 1.111 298 D HN 0.125 nan 8.370 nan 0.000 0.508 299 V N 1.634 121.065 119.914 -0.805 0.000 2.720 299 V HA -0.080 4.040 4.120 -0.000 0.000 0.307 299 V C 0.693 176.539 176.094 -0.412 0.000 1.071 299 V CA 1.054 62.673 62.300 -1.135 0.000 1.199 299 V CB 0.564 31.941 31.823 -0.744 0.000 0.900 299 V HN 0.407 nan 8.190 nan 0.000 0.494 300 D N 2.947 123.105 120.400 -0.402 0.000 2.870 300 D HA -0.226 4.414 4.640 -0.000 0.000 0.228 300 D C 0.047 176.262 176.300 -0.142 0.000 1.147 300 D CA 1.296 55.237 54.000 -0.098 0.000 0.757 300 D CB -1.379 39.504 40.800 0.139 0.000 1.091 300 D HN 0.903 nan 8.370 nan 0.000 0.429 301 H N 0.006 118.908 119.070 -0.281 0.000 2.848 301 H HA 0.183 4.739 4.556 -0.000 0.000 0.317 301 H C -1.487 173.631 175.328 -0.350 0.000 1.046 301 H CA -0.831 55.158 56.048 -0.098 0.000 1.470 301 H CB 1.331 31.088 29.762 -0.009 0.000 1.483 301 H HN 0.121 nan 8.280 nan 0.000 0.548 302 P HA 0.045 nan 4.420 nan 0.000 0.241 302 P C 0.679 178.132 177.300 0.256 0.000 1.191 302 P CA 1.338 64.530 63.100 0.153 0.000 0.771 302 P CB 0.570 32.338 31.700 0.113 0.000 0.929 303 G N -0.460 108.607 108.800 0.445 0.000 2.175 303 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 303 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 303 G C 0.071 175.066 174.900 0.157 0.000 0.982 303 G CA 0.078 45.328 45.100 0.250 0.000 0.641 303 G HN 0.548 nan 8.290 nan 0.000 0.527 304 V N -1.232 118.762 119.914 0.133 0.000 2.960 304 V HA 0.951 5.071 4.120 -0.000 0.000 0.315 304 V C 0.651 176.795 176.094 0.084 0.000 1.087 304 V CA -0.137 62.135 62.300 -0.047 0.000 0.982 304 V CB 1.532 33.154 31.823 -0.335 0.000 1.039 304 V HN 1.379 nan 8.190 nan 0.000 0.437 305 S N 1.545 117.286 115.700 0.069 0.000 2.624 305 S HA 0.259 4.729 4.470 -0.000 0.000 0.263 305 S C 0.762 175.419 174.600 0.094 0.000 1.287 305 S CA -0.125 58.122 58.200 0.079 0.000 0.990 305 S CB 0.564 63.784 63.200 0.033 0.000 0.950 305 S HN 0.793 nan 8.310 nan 0.000 0.561 306 N N 0.788 119.515 118.700 0.046 0.000 2.120 306 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 306 N C 1.745 177.287 175.510 0.052 0.000 1.024 306 N CA 1.483 54.550 53.050 0.029 0.000 0.852 306 N CB -0.795 37.700 38.487 0.013 0.000 1.003 306 N HN 0.771 nan 8.380 nan 0.000 0.424 307 Q N 0.204 120.038 119.800 0.057 0.000 2.096 307 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 307 Q C 1.856 177.895 176.000 0.064 0.000 0.982 307 Q CA 1.230 57.060 55.803 0.045 0.000 0.850 307 Q CB -0.587 28.172 28.738 0.035 0.000 0.901 307 Q HN 0.413 nan 8.270 nan 0.000 0.422 308 F N -0.205 119.730 119.950 -0.025 0.000 2.075 308 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 308 F C 1.614 177.406 175.800 -0.013 0.000 1.113 308 F CA 1.412 59.402 58.000 -0.016 0.000 1.218 308 F CB -0.205 38.791 39.000 -0.008 0.000 0.984 308 F HN 0.096 nan 8.300 nan 0.000 0.472 309 L N -0.001 121.319 121.223 0.161 0.000 2.127 309 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 309 L C 2.383 179.218 176.870 -0.058 0.000 1.089 309 L CA 1.345 56.215 54.840 0.050 0.000 0.757 309 L CB -0.658 41.442 42.059 0.067 0.000 0.899 309 L HN 0.266 nan 8.230 nan 0.000 0.434 310 I N -0.488 120.054 120.570 -0.047 0.000 2.277 310 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 310 I C 2.104 178.161 176.117 -0.100 0.000 1.094 310 I CA 0.901 62.169 61.300 -0.054 0.000 1.393 310 I CB -0.352 37.633 38.000 -0.025 0.000 1.078 310 I HN 0.301 nan 8.210 nan 0.000 0.417 311 N N 0.538 119.153 118.700 -0.142 0.000 2.244 311 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 311 N C 1.704 177.072 175.510 -0.237 0.000 1.016 311 N CA 1.905 54.853 53.050 -0.171 0.000 0.866 311 N CB -0.519 37.866 38.487 -0.171 0.000 0.980 311 N HN 0.442 nan 8.380 nan 0.000 0.430 312 T N -1.641 112.696 114.554 -0.362 0.000 3.144 312 T HA 0.090 4.439 4.350 -0.000 0.000 0.249 312 T C 0.211 174.799 174.700 -0.187 0.000 1.089 312 T CA -0.403 61.486 62.100 -0.352 0.000 0.989 312 T CB -0.250 68.261 68.868 -0.595 0.000 0.992 312 T HN 0.047 nan 8.240 nan 0.000 0.540 313 N N 2.190 120.807 118.700 -0.138 0.000 2.725 313 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 313 N C 0.065 175.535 175.510 -0.067 0.000 1.031 313 N CA 1.061 54.060 53.050 -0.084 0.000 0.720 313 N CB -1.920 36.526 38.487 -0.068 0.000 0.930 313 N HN 0.913 nan 8.380 nan 0.000 0.543 314 S N -0.950 114.711 115.700 -0.065 0.000 2.576 314 S HA 0.139 4.609 4.470 -0.000 0.000 0.272 314 S C 1.334 175.914 174.600 -0.034 0.000 1.352 314 S CA -0.453 57.726 58.200 -0.036 0.000 1.021 314 S CB 1.685 64.878 63.200 -0.012 0.000 0.887 314 S HN 0.127 nan 8.310 nan 0.000 0.542 315 E N 0.145 120.325 120.200 -0.033 0.000 2.153 315 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 315 E C 1.725 178.289 176.600 -0.059 0.000 0.988 315 E CA 0.590 56.963 56.400 -0.045 0.000 0.811 315 E CB -0.388 29.287 29.700 -0.041 0.000 0.746 315 E HN 0.631 nan 8.360 nan 0.000 0.466 316 L N 0.637 121.829 121.223 -0.051 0.000 2.093 316 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 316 L C 2.175 179.071 176.870 0.044 0.000 1.085 316 L CA 1.718 56.540 54.840 -0.030 0.000 0.755 316 L CB -0.788 41.227 42.059 -0.074 0.000 0.904 316 L HN 0.019 nan 8.230 nan 0.000 0.435 317 A N -1.239 121.592 122.820 0.018 0.000 1.968 317 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 317 A C 2.320 179.911 177.584 0.012 0.000 1.169 317 A CA 1.474 53.531 52.037 0.033 0.000 0.638 317 A CB -0.700 18.300 19.000 0.001 0.000 0.812 317 A HN 0.440 nan 8.150 nan 0.000 0.446 318 L N -1.228 119.980 121.223 -0.026 0.000 2.017 318 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 318 L C 2.640 179.466 176.870 -0.073 0.000 1.073 318 L CA 2.181 56.996 54.840 -0.043 0.000 0.745 318 L CB -0.229 41.800 42.059 -0.050 0.000 0.894 318 L HN 0.552 nan 8.230 nan 0.000 0.432 319 M N -0.668 118.852 119.600 -0.134 0.000 2.065 319 M HA -0.285 4.195 4.480 -0.000 0.000 0.259 319 M C 1.223 177.311 176.300 -0.354 0.000 1.069 319 M CA 2.035 57.155 55.300 -0.299 0.000 1.110 319 M CB -0.359 31.956 32.600 -0.475 0.000 1.328 319 M HN 0.195 nan 8.290 nan 0.000 0.405 320 Y N 0.938 121.228 120.300 -0.016 0.000 2.532 320 Y HA 0.301 4.851 4.550 -0.000 0.000 0.283 320 Y C 0.266 176.160 175.900 -0.009 0.000 1.181 320 Y CA -0.534 57.562 58.100 -0.008 0.000 1.256 320 Y CB -0.744 37.710 38.460 -0.010 0.000 1.112 320 Y HN 0.375 nan 8.280 nan 0.000 0.521 321 N N 1.281 120.030 118.700 0.082 0.000 2.714 321 N HA -0.250 4.490 4.740 -0.000 0.000 0.252 321 N C -0.619 174.925 175.510 0.057 0.000 1.014 321 N CA 1.369 54.450 53.050 0.052 0.000 0.735 321 N CB -1.085 37.429 38.487 0.044 0.000 0.924 321 N HN 0.509 nan 8.380 nan 0.000 0.540 322 D N -2.499 117.937 120.400 0.060 0.000 3.018 322 D HA -0.168 4.472 4.640 -0.000 0.000 0.224 322 D C -0.687 175.638 176.300 0.041 0.000 1.185 322 D CA 1.464 55.489 54.000 0.041 0.000 0.858 322 D CB -1.501 39.310 40.800 0.019 0.000 1.112 322 D HN 0.482 nan 8.370 nan 0.000 0.415 323 S N -0.191 115.545 115.700 0.060 0.000 2.461 323 S HA 0.392 4.862 4.470 -0.000 0.000 0.322 323 S C 0.467 175.071 174.600 0.006 0.000 1.063 323 S CA -0.431 57.792 58.200 0.039 0.000 1.120 323 S CB 1.826 65.056 63.200 0.049 0.000 0.968 323 S HN 0.176 nan 8.310 nan 0.000 0.467 324 S N 1.334 117.026 115.700 -0.014 0.000 3.559 324 S HA -0.148 4.322 4.470 -0.000 0.000 0.369 324 S C 1.459 175.971 174.600 -0.145 0.000 0.987 324 S CA 0.443 58.610 58.200 -0.054 0.000 1.187 324 S CB -1.777 61.392 63.200 -0.052 0.000 0.914 324 S HN 0.636 nan 8.310 nan 0.000 0.480 325 V N 0.508 120.364 119.914 -0.097 0.000 2.233 325 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 325 V C 2.267 178.201 176.094 -0.266 0.000 1.063 325 V CA 2.688 64.919 62.300 -0.114 0.000 1.032 325 V CB -0.568 31.249 31.823 -0.009 0.000 0.645 325 V HN 0.679 nan 8.190 nan 0.000 0.446 326 L N -0.692 120.378 121.223 -0.255 0.000 2.005 326 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 326 L C 2.679 179.136 176.870 -0.689 0.000 1.072 326 L CA 1.643 56.202 54.840 -0.469 0.000 0.744 326 L CB -0.622 41.212 42.059 -0.374 0.000 0.895 326 L HN 0.314 nan 8.230 nan 0.000 0.433 327 E N 0.060 120.094 120.200 -0.277 0.000 2.085 327 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 327 E C 1.977 178.465 176.600 -0.186 0.000 0.994 327 E CA 1.041 57.404 56.400 -0.062 0.000 0.801 327 E CB -0.298 29.427 29.700 0.041 0.000 0.743 327 E HN 0.340 nan 8.360 nan 0.000 0.453 328 N N -0.159 118.324 118.700 -0.363 0.000 2.084 328 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 328 N C 1.821 177.071 175.510 -0.433 0.000 1.030 328 N CA 1.318 54.066 53.050 -0.504 0.000 0.849 328 N CB -0.322 37.494 38.487 -1.117 0.000 1.012 328 N HN 0.267 nan 8.380 nan 0.000 0.423 329 H N 0.997 119.703 119.070 -0.607 0.000 2.319 329 H HA -0.081 4.474 4.556 -0.000 0.000 0.299 329 H C 1.855 177.084 175.328 -0.164 0.000 1.092 329 H CA 1.859 57.742 56.048 -0.275 0.000 1.302 329 H CB -0.232 29.374 29.762 -0.259 0.000 1.373 329 H HN 0.322 nan 8.280 nan 0.000 0.497 330 H N 0.001 118.949 119.070 -0.202 0.000 2.319 330 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 330 H C 2.706 177.907 175.328 -0.212 0.000 1.097 330 H CA 1.540 57.438 56.048 -0.249 0.000 1.285 330 H CB -0.691 28.976 29.762 -0.158 0.000 1.368 330 H HN 0.350 nan 8.280 nan 0.000 0.495 331 L N 0.189 121.415 121.223 0.005 0.000 2.012 331 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 331 L C 2.929 179.900 176.870 0.169 0.000 1.073 331 L CA 1.107 55.981 54.840 0.058 0.000 0.748 331 L CB -0.571 41.599 42.059 0.184 0.000 0.891 331 L HN 0.241 nan 8.230 nan 0.000 0.431 332 A N -0.347 122.551 122.820 0.130 0.000 1.873 332 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 332 A C 2.311 179.949 177.584 0.091 0.000 1.193 332 A CA 2.221 54.361 52.037 0.172 0.000 0.629 332 A CB -1.014 18.096 19.000 0.184 0.000 0.826 332 A HN 0.208 nan 8.150 nan 0.000 0.447 333 V N -0.088 119.766 119.914 -0.101 0.000 2.295 333 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 333 V C 2.841 178.886 176.094 -0.080 0.000 1.049 333 V CA 2.048 64.263 62.300 -0.141 0.000 1.024 333 V CB -1.581 30.063 31.823 -0.298 0.000 0.648 333 V HN 0.635 nan 8.190 nan 0.000 0.447 334 G N -0.935 107.805 108.800 -0.100 0.000 2.442 334 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 334 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 334 G C 1.441 176.419 174.900 0.131 0.000 1.141 334 G CA 0.809 45.868 45.100 -0.068 0.000 0.763 334 G HN 0.448 nan 8.290 nan 0.000 0.554 335 F N 0.807 120.883 119.950 0.209 0.000 2.187 335 F HA 0.168 4.695 4.527 -0.000 0.000 0.295 335 F C 2.475 178.373 175.800 0.164 0.000 1.091 335 F CA 1.148 59.283 58.000 0.226 0.000 1.308 335 F CB -0.246 38.848 39.000 0.156 0.000 1.030 335 F HN 0.037 nan 8.300 nan 0.000 0.487 336 K N 1.085 121.659 120.400 0.289 0.000 2.063 336 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 336 K C 1.870 178.561 176.600 0.152 0.000 1.048 336 K CA 1.501 57.893 56.287 0.175 0.000 0.928 336 K CB -0.762 31.801 32.500 0.106 0.000 0.713 336 K HN 0.263 nan 8.250 nan 0.000 0.442 337 L N 0.437 121.742 121.223 0.136 0.000 2.261 337 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 337 L C 2.129 179.181 176.870 0.304 0.000 1.114 337 L CA 0.774 55.694 54.840 0.135 0.000 0.777 337 L CB -0.396 41.662 42.059 -0.002 0.000 0.910 337 L HN 0.203 nan 8.230 nan 0.000 0.440 338 L N -0.826 120.604 121.223 0.345 0.000 2.201 338 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 338 L C 2.516 179.469 176.870 0.138 0.000 1.105 338 L CA 0.980 55.943 54.840 0.205 0.000 0.775 338 L CB -0.353 41.798 42.059 0.153 0.000 0.913 338 L HN 0.344 nan 8.230 nan 0.000 0.440 339 Q N -0.148 119.735 119.800 0.139 0.000 2.291 339 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 339 Q C 0.660 176.709 176.000 0.081 0.000 0.970 339 Q CA 0.563 56.424 55.803 0.096 0.000 0.876 339 Q CB 0.062 28.854 28.738 0.089 0.000 0.935 339 Q HN 0.587 nan 8.270 nan 0.000 0.455 340 E N 1.185 121.440 120.200 0.093 0.000 2.973 340 E HA -0.055 4.295 4.350 -0.000 0.000 0.279 340 E C 0.034 176.673 176.600 0.066 0.000 1.473 340 E CA -0.400 56.046 56.400 0.076 0.000 1.251 340 E CB 0.208 29.956 29.700 0.080 0.000 1.063 340 E HN -0.050 nan 8.360 nan 0.000 0.685 341 E N 2.754 122.988 120.200 0.056 0.000 2.603 341 E HA -0.154 4.196 4.350 -0.000 0.000 0.242 341 E C -0.223 176.405 176.600 0.046 0.000 1.083 341 E CA 0.179 56.606 56.400 0.044 0.000 0.950 341 E CB -0.704 29.019 29.700 0.038 0.000 0.952 341 E HN 0.585 nan 8.360 nan 0.000 0.498 342 N N 3.273 121.995 118.700 0.036 0.000 2.693 342 N HA -0.316 4.424 4.740 -0.000 0.000 0.255 342 N C -0.212 175.319 175.510 0.036 0.000 0.975 342 N CA 1.183 54.249 53.050 0.026 0.000 0.792 342 N CB -1.862 36.637 38.487 0.019 0.000 0.931 342 N HN 0.417 nan 8.380 nan 0.000 0.541 343 C N -1.332 118.007 119.300 0.064 0.000 2.673 343 C HA 0.106 4.566 4.460 -0.000 0.000 0.264 343 C C 1.050 176.048 174.990 0.015 0.000 1.304 343 C CA 0.110 59.210 59.018 0.136 0.000 1.727 343 C CB -1.048 26.832 27.740 0.233 0.000 1.932 343 C HN 0.561 nan 8.230 nan 0.000 0.563 344 D N 1.900 122.280 120.400 -0.034 0.000 2.498 344 D HA 0.066 4.706 4.640 -0.000 0.000 0.229 344 D C 1.353 177.521 176.300 -0.219 0.000 1.188 344 D CA -0.127 53.802 54.000 -0.118 0.000 1.028 344 D CB -0.270 40.519 40.800 -0.018 0.000 1.087 344 D HN 0.599 nan 8.370 nan 0.000 0.510 345 I N -1.232 119.048 120.570 -0.482 0.000 2.916 345 I HA -0.076 4.094 4.170 -0.000 0.000 0.267 345 I C 0.558 176.363 176.117 -0.521 0.000 1.263 345 I CA 0.665 61.645 61.300 -0.534 0.000 1.471 345 I CB -0.388 37.153 38.000 -0.765 0.000 1.089 345 I HN 0.054 nan 8.210 nan 0.000 0.468 346 F N 2.069 121.912 119.950 -0.179 0.000 2.727 346 F HA 0.126 4.653 4.527 -0.000 0.000 0.302 346 F C 2.445 178.198 175.800 -0.078 0.000 1.097 346 F CA -0.155 57.751 58.000 -0.157 0.000 1.330 346 F CB -0.641 38.221 39.000 -0.231 0.000 1.084 346 F HN 0.205 nan 8.300 nan 0.000 0.578 347 Q N 0.249 120.086 119.800 0.062 0.000 2.290 347 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 347 Q C 0.454 176.494 176.000 0.066 0.000 0.991 347 Q CA 2.012 57.846 55.803 0.053 0.000 0.893 347 Q CB -0.574 28.177 28.738 0.022 0.000 0.913 347 Q HN 0.276 nan 8.270 nan 0.000 0.428 348 N N 0.398 119.151 118.700 0.088 0.000 2.321 348 N HA 0.275 5.015 4.740 -0.000 0.000 0.242 348 N C -0.714 174.872 175.510 0.126 0.000 1.141 348 N CA 0.104 53.211 53.050 0.095 0.000 0.864 348 N CB 0.546 39.090 38.487 0.095 0.000 1.100 348 N HN 0.252 nan 8.380 nan 0.000 0.510 349 L N 0.762 122.057 121.223 0.120 0.000 2.343 349 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 349 L C 1.215 178.123 176.870 0.063 0.000 1.056 349 L CA -0.740 54.169 54.840 0.115 0.000 0.804 349 L CB 1.227 43.320 42.059 0.056 0.000 1.203 349 L HN 0.055 nan 8.230 nan 0.000 0.440 350 T N -1.861 112.729 114.554 0.059 0.000 2.855 350 T HA 0.006 4.356 4.350 -0.000 0.000 0.314 350 T C 1.032 175.735 174.700 0.004 0.000 1.077 350 T CA -0.313 61.806 62.100 0.031 0.000 1.095 350 T CB 1.023 69.910 68.868 0.031 0.000 0.987 350 T HN 0.750 nan 8.240 nan 0.000 0.546 351 K N 1.084 121.482 120.400 -0.004 0.000 2.074 351 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 351 K C 2.115 178.693 176.600 -0.037 0.000 1.048 351 K CA 1.704 57.978 56.287 -0.022 0.000 0.926 351 K CB -0.174 32.315 32.500 -0.019 0.000 0.713 351 K HN 0.673 nan 8.250 nan 0.000 0.444 352 K N 0.433 120.817 120.400 -0.028 0.000 2.057 352 K HA -0.148 4.172 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 1.754 58.019 56.287 -0.036 0.000 0.931 352 K CB -0.056 32.431 32.500 -0.022 0.000 0.714 352 K HN 0.260 nan 8.250 nan 0.000 0.440 353 Q N 0.381 120.161 119.800 -0.033 0.000 2.084 353 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 353 Q C 2.135 178.059 176.000 -0.127 0.000 0.978 353 Q CA 1.314 57.087 55.803 -0.049 0.000 0.844 353 Q CB -0.101 28.637 28.738 0.000 0.000 0.898 353 Q HN 0.264 nan 8.270 nan 0.000 0.426 354 R N 0.630 121.054 120.500 -0.127 0.000 2.096 354 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 354 R C 2.283 178.472 176.300 -0.185 0.000 1.127 354 R CA 1.394 57.380 56.100 -0.191 0.000 0.968 354 R CB -0.139 30.087 30.300 -0.123 0.000 0.861 354 R HN 0.359 nan 8.270 nan 0.000 0.440 355 Q N -0.080 119.641 119.800 -0.131 0.000 2.046 355 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 355 Q C 2.241 178.169 176.000 -0.121 0.000 0.975 355 Q CA 1.638 57.367 55.803 -0.124 0.000 0.836 355 Q CB 0.035 28.715 28.738 -0.097 0.000 0.896 355 Q HN 0.229 nan 8.270 nan 0.000 0.428 356 S N 1.253 116.888 115.700 -0.109 0.000 2.356 356 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 356 S C 1.916 176.474 174.600 -0.069 0.000 1.032 356 S CA 0.967 59.115 58.200 -0.088 0.000 1.005 356 S CB -0.319 62.844 63.200 -0.063 0.000 0.867 356 S HN 0.265 nan 8.310 nan 0.000 0.449 357 L N 1.754 122.894 121.223 -0.139 0.000 2.042 357 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 357 L C 2.500 179.326 176.870 -0.074 0.000 1.076 357 L CA 1.679 56.411 54.840 -0.180 0.000 0.749 357 L CB -0.266 41.520 42.059 -0.455 0.000 0.893 357 L HN 0.175 nan 8.230 nan 0.000 0.432 358 R N -0.469 119.967 120.500 -0.106 0.000 2.081 358 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 358 R C 2.451 178.774 176.300 0.039 0.000 1.131 358 R CA 1.665 57.738 56.100 -0.044 0.000 0.960 358 R CB -0.217 29.912 30.300 -0.286 0.000 0.856 358 R HN 0.299 nan 8.270 nan 0.000 0.436 359 K N 0.214 120.611 120.400 -0.005 0.000 2.026 359 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 359 K C 2.169 178.849 176.600 0.132 0.000 1.048 359 K CA 1.899 58.211 56.287 0.041 0.000 0.929 359 K CB -0.077 32.419 32.500 -0.006 0.000 0.713 359 K HN 0.242 nan 8.250 nan 0.000 0.439 360 M N 0.326 120.017 119.600 0.151 0.000 2.086 360 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 360 M C 2.240 178.634 176.300 0.156 0.000 1.067 360 M CA 1.322 56.732 55.300 0.184 0.000 1.116 360 M CB -0.303 32.398 32.600 0.168 0.000 1.348 360 M HN -0.052 nan 8.290 nan 0.000 0.407 361 V N 0.887 120.917 119.914 0.194 0.000 2.287 361 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 361 V C 2.236 178.470 176.094 0.233 0.000 1.053 361 V CA 1.833 64.278 62.300 0.241 0.000 1.027 361 V CB -0.587 31.476 31.823 0.401 0.000 0.646 361 V HN 0.435 nan 8.190 nan 0.000 0.447 362 I N 0.024 120.765 120.570 0.285 0.000 2.179 362 I HA -0.236 3.933 4.170 -0.000 0.000 0.242 362 I C 2.290 178.491 176.117 0.141 0.000 1.088 362 I CA 1.659 63.098 61.300 0.232 0.000 1.357 362 I CB -0.526 37.586 38.000 0.185 0.000 1.051 362 I HN 0.325 nan 8.210 nan 0.000 0.409 363 D N 0.912 121.388 120.400 0.127 0.000 2.144 363 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 363 D C 2.233 178.569 176.300 0.061 0.000 0.984 363 D CA 1.321 55.376 54.000 0.092 0.000 0.834 363 D CB -0.113 40.754 40.800 0.111 0.000 0.955 363 D HN 0.348 nan 8.370 nan 0.000 0.465 364 I N 0.239 120.847 120.570 0.064 0.000 2.193 364 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 364 I C 2.413 178.556 176.117 0.044 0.000 1.084 364 I CA 0.562 61.881 61.300 0.032 0.000 1.365 364 I CB -0.220 37.792 38.000 0.021 0.000 1.064 364 I HN -0.133 nan 8.210 nan 0.000 0.410 365 V N 1.214 121.171 119.914 0.072 0.000 2.407 365 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 365 V C 2.336 178.489 176.094 0.097 0.000 1.055 365 V CA 1.581 63.938 62.300 0.095 0.000 1.049 365 V CB -0.542 31.340 31.823 0.097 0.000 0.662 365 V HN 0.392 nan 8.190 nan 0.000 0.455 366 L N 0.021 121.289 121.223 0.074 0.000 2.362 366 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 366 L C 2.381 179.272 176.870 0.036 0.000 1.134 366 L CA 1.063 55.934 54.840 0.052 0.000 0.807 366 L CB -0.527 41.556 42.059 0.041 0.000 0.927 366 L HN 0.377 nan 8.230 nan 0.000 0.447 367 A N -0.568 122.267 122.820 0.025 0.000 2.218 367 A HA -0.052 4.268 4.320 -0.000 0.000 0.209 367 A C 2.136 179.706 177.584 -0.024 0.000 1.168 367 A CA 1.075 53.096 52.037 -0.027 0.000 0.804 367 A CB -0.521 18.448 19.000 -0.052 0.000 0.834 367 A HN 0.448 nan 8.150 nan 0.000 0.482 368 T N -2.443 112.158 114.554 0.079 0.000 3.113 368 T HA 0.015 4.364 4.350 -0.000 0.000 0.256 368 T C 0.472 175.293 174.700 0.202 0.000 1.131 368 T CA 0.362 62.573 62.100 0.185 0.000 1.074 368 T CB -0.395 68.615 68.868 0.237 0.000 0.944 368 T HN 0.282 nan 8.240 nan 0.000 0.516 369 D N 1.350 121.825 120.400 0.125 0.000 2.382 369 D HA 0.053 4.693 4.640 -0.000 0.000 0.259 369 D C 1.205 177.580 176.300 0.126 0.000 1.224 369 D CA -0.348 53.722 54.000 0.117 0.000 0.894 369 D CB 0.666 41.504 40.800 0.064 0.000 1.127 369 D HN -0.056 nan 8.370 nan 0.000 0.487 370 M N 2.607 122.311 119.600 0.172 0.000 2.346 370 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 370 M C 1.896 178.295 176.300 0.166 0.000 1.064 370 M CA 0.903 56.325 55.300 0.204 0.000 1.083 370 M CB -1.114 31.602 32.600 0.193 0.000 1.399 370 M HN 0.535 nan 8.290 nan 0.000 0.435 371 S N -0.711 115.055 115.700 0.111 0.000 2.555 371 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 371 S C 1.420 176.064 174.600 0.072 0.000 0.978 371 S CA 0.547 58.800 58.200 0.087 0.000 0.934 371 S CB -0.259 62.976 63.200 0.058 0.000 0.766 371 S HN 0.513 nan 8.310 nan 0.000 0.533 372 K N -0.272 120.164 120.400 0.059 0.000 2.358 372 K HA 0.173 4.492 4.320 -0.000 0.000 0.200 372 K C 1.294 177.880 176.600 -0.023 0.000 1.030 372 K CA 0.145 56.436 56.287 0.006 0.000 1.097 372 K CB -0.021 32.464 32.500 -0.026 0.000 0.862 372 K HN 0.473 nan 8.250 nan 0.000 0.534 373 H N 1.859 120.904 119.070 -0.041 0.000 2.290 373 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 373 H C 1.973 177.306 175.328 0.009 0.000 1.087 373 H CA 1.945 57.979 56.048 -0.022 0.000 1.291 373 H CB 0.186 30.035 29.762 0.146 0.000 1.369 373 H HN -0.057 nan 8.280 nan 0.000 0.492 374 M N 0.584 120.134 119.600 -0.083 0.000 2.082 374 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 374 M C 1.910 178.132 176.300 -0.130 0.000 1.069 374 M CA 1.378 56.606 55.300 -0.119 0.000 1.102 374 M CB -1.008 31.599 32.600 0.012 0.000 1.336 374 M HN 0.454 nan 8.290 nan 0.000 0.404 375 N N 0.417 119.066 118.700 -0.086 0.000 2.084 375 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 375 N C 2.016 177.466 175.510 -0.100 0.000 1.030 375 N CA 1.034 54.041 53.050 -0.071 0.000 0.849 375 N CB -0.469 37.991 38.487 -0.045 0.000 1.012 375 N HN 0.351 nan 8.380 nan 0.000 0.423 376 L N 0.657 121.795 121.223 -0.141 0.000 2.012 376 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 376 L C 2.328 179.115 176.870 -0.137 0.000 1.073 376 L CA 0.971 55.721 54.840 -0.150 0.000 0.748 376 L CB -0.271 41.648 42.059 -0.234 0.000 0.891 376 L HN 0.136 nan 8.230 nan 0.000 0.431 377 L N -0.244 120.849 121.223 -0.217 0.000 2.083 377 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 377 L C 2.553 179.368 176.870 -0.093 0.000 1.083 377 L CA 1.998 56.734 54.840 -0.174 0.000 0.752 377 L CB -0.747 41.125 42.059 -0.312 0.000 0.899 377 L HN 0.179 nan 8.230 nan 0.000 0.433 378 A N -0.684 122.081 122.820 -0.091 0.000 1.877 378 A HA -0.216 4.103 4.320 -0.000 0.000 0.216 378 A C 2.002 179.563 177.584 -0.038 0.000 1.186 378 A CA 1.909 53.916 52.037 -0.051 0.000 0.620 378 A CB -0.853 18.121 19.000 -0.043 0.000 0.822 378 A HN 0.531 nan 8.150 nan 0.000 0.443 379 D N -0.518 119.857 120.400 -0.043 0.000 2.178 379 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 379 D C 1.810 178.094 176.300 -0.026 0.000 0.980 379 D CA 1.094 55.075 54.000 -0.031 0.000 0.842 379 D CB -0.332 40.449 40.800 -0.033 0.000 0.948 379 D HN 0.350 nan 8.370 nan 0.000 0.472 380 L N 1.216 122.425 121.223 -0.024 0.000 2.056 380 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 380 L C 1.986 178.846 176.870 -0.018 0.000 1.078 380 L CA 1.706 56.541 54.840 -0.008 0.000 0.749 380 L CB -0.201 41.868 42.059 0.016 0.000 0.901 380 L HN -0.174 nan 8.230 nan 0.000 0.433 381 K N -1.341 119.048 120.400 -0.018 0.000 2.057 381 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 381 K C 1.875 178.462 176.600 -0.022 0.000 1.049 381 K CA 1.864 58.142 56.287 -0.016 0.000 0.931 381 K CB -0.382 32.112 32.500 -0.010 0.000 0.714 381 K HN 0.352 nan 8.250 nan 0.000 0.440 382 T N 1.445 115.986 114.554 -0.021 0.000 2.803 382 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 382 T C 1.652 176.336 174.700 -0.027 0.000 1.052 382 T CA 1.301 63.388 62.100 -0.022 0.000 1.136 382 T CB -0.058 68.799 68.868 -0.019 0.000 0.864 382 T HN 0.265 nan 8.240 nan 0.000 0.467 383 M N 0.566 120.148 119.600 -0.031 0.000 2.388 383 M HA 0.024 4.504 4.480 -0.000 0.000 0.265 383 M C 1.871 178.140 176.300 -0.053 0.000 1.088 383 M CA 0.858 56.134 55.300 -0.039 0.000 1.134 383 M CB 0.017 32.595 32.600 -0.037 0.000 1.384 383 M HN 0.040 nan 8.290 nan 0.000 0.447 384 V N 0.891 120.774 119.914 -0.053 0.000 2.427 384 V HA -0.151 3.968 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 1.303 63.564 62.300 -0.066 0.000 1.048 384 V CB -0.788 31.000 31.823 -0.059 0.000 0.666 384 V HN 0.501 nan 8.190 nan 0.000 0.456 385 E N -0.093 120.081 120.200 -0.044 0.000 2.342 385 E HA 0.321 4.671 4.350 -0.000 0.000 0.257 385 E C 1.069 177.645 176.600 -0.040 0.000 1.150 385 E CA 0.652 57.029 56.400 -0.039 0.000 0.926 385 E CB 0.347 30.029 29.700 -0.029 0.000 1.074 385 E HN 0.385 nan 8.360 nan 0.000 0.449 386 T N -1.638 112.893 114.554 -0.038 0.000 5.060 386 T HA -0.297 4.053 4.350 -0.000 0.000 0.309 386 T C 0.083 174.757 174.700 -0.044 0.000 1.248 386 T CA 1.466 63.544 62.100 -0.036 0.000 2.322 386 T CB -1.431 67.419 68.868 -0.030 0.000 1.982 386 T HN 0.508 nan 8.240 nan 0.000 0.955 387 K N 1.597 121.966 120.400 -0.053 0.000 2.383 387 K HA 0.219 4.539 4.320 -0.000 0.000 0.286 387 K C -0.093 176.471 176.600 -0.060 0.000 1.051 387 K CA -0.251 55.998 56.287 -0.064 0.000 0.974 387 K CB 0.360 32.814 32.500 -0.076 0.000 0.968 387 K HN 0.530 nan 8.250 nan 0.000 0.475 388 K N 3.605 123.969 120.400 -0.061 0.000 2.281 388 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 388 K C -0.810 175.752 176.600 -0.062 0.000 1.048 388 K CA -0.686 55.567 56.287 -0.055 0.000 0.898 388 K CB 1.676 34.146 32.500 -0.050 0.000 1.128 388 K HN 0.250 nan 8.250 nan 0.000 0.460 389 V N 1.973 121.853 119.914 -0.057 0.000 2.715 389 V HA 0.274 4.393 4.120 -0.000 0.000 0.310 389 V C 0.449 176.514 176.094 -0.047 0.000 1.054 389 V CA -0.975 61.291 62.300 -0.057 0.000 0.928 389 V CB 1.942 33.732 31.823 -0.055 0.000 1.007 389 V HN 0.895 nan 8.190 nan 0.000 0.437 390 T N 0.027 114.553 114.554 -0.047 0.000 2.868 390 T HA 0.186 4.536 4.350 -0.000 0.000 0.292 390 T C 1.503 176.184 174.700 -0.033 0.000 1.028 390 T CA 0.192 62.269 62.100 -0.039 0.000 1.059 390 T CB 1.185 70.030 68.868 -0.039 0.000 0.991 390 T HN 0.929 nan 8.240 nan 0.000 0.531 391 S N 1.968 117.652 115.700 -0.027 0.000 2.381 391 S HA -0.276 4.194 4.470 -0.000 0.000 0.230 391 S C 2.260 176.847 174.600 -0.021 0.000 1.052 391 S CA 1.856 60.042 58.200 -0.023 0.000 1.068 391 S CB -1.685 61.504 63.200 -0.020 0.000 0.918 391 S HN 1.092 nan 8.310 nan 0.000 0.448 392 S N 1.451 117.138 115.700 -0.022 0.000 2.370 392 S HA 0.209 4.679 4.470 -0.000 0.000 0.226 392 S C 1.854 176.441 174.600 -0.021 0.000 1.033 392 S CA 1.326 59.514 58.200 -0.020 0.000 1.011 392 S CB -1.118 62.070 63.200 -0.021 0.000 0.852 392 S HN 1.635 nan 8.310 nan 0.000 0.457 393 G N -0.412 108.371 108.800 -0.027 0.000 2.613 393 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.199 393 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.199 393 G C -0.093 174.782 174.900 -0.042 0.000 0.991 393 G CA -0.192 44.891 45.100 -0.028 0.000 0.756 393 G HN 0.555 nan 8.290 nan 0.000 0.515 394 V N 2.700 122.586 119.914 -0.046 0.000 2.686 394 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 394 V C 1.357 177.405 176.094 -0.076 0.000 1.055 394 V CA -0.346 61.918 62.300 -0.061 0.000 1.050 394 V CB 1.442 33.230 31.823 -0.057 0.000 0.984 394 V HN 0.318 nan 8.190 nan 0.000 0.482 395 L N 4.455 125.619 121.223 -0.099 0.000 2.464 395 L HA 0.323 4.663 4.340 -0.000 0.000 0.264 395 L C -0.265 176.534 176.870 -0.118 0.000 1.199 395 L CA -0.141 54.631 54.840 -0.113 0.000 0.818 395 L CB 0.443 42.417 42.059 -0.141 0.000 1.102 395 L HN 0.454 nan 8.230 nan 0.000 0.473 396 L N 4.017 125.177 121.223 -0.106 0.000 2.353 396 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 396 L C -0.846 175.964 176.870 -0.100 0.000 1.003 396 L CA -0.106 54.675 54.840 -0.098 0.000 0.862 396 L CB 1.059 43.076 42.059 -0.071 0.000 1.221 396 L HN 0.408 nan 8.230 nan 0.000 0.430 397 L N 3.702 124.849 121.223 -0.128 0.000 2.301 397 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 397 L C 0.867 177.689 176.870 -0.080 0.000 1.022 397 L CA -0.499 54.274 54.840 -0.112 0.000 0.854 397 L CB 1.154 43.114 42.059 -0.164 0.000 1.226 397 L HN 0.613 nan 8.230 nan 0.000 0.429 398 D N 2.483 122.855 120.400 -0.047 0.000 2.087 398 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 398 D C 0.420 176.723 176.300 0.005 0.000 0.980 398 D CA 0.782 54.768 54.000 -0.023 0.000 0.849 398 D CB -0.129 40.661 40.800 -0.016 0.000 1.001 398 D HN 0.535 nan 8.370 nan 0.000 0.452 399 N N -0.298 118.414 118.700 0.020 0.000 2.413 399 N HA -0.071 4.669 4.740 -0.000 0.000 0.266 399 N C 0.901 176.471 175.510 0.099 0.000 1.238 399 N CA -0.612 52.476 53.050 0.065 0.000 0.972 399 N CB 0.969 39.495 38.487 0.065 0.000 1.210 399 N HN 0.156 nan 8.380 nan 0.000 0.547 400 Y N 0.884 121.199 120.300 0.025 0.000 2.133 400 Y HA -0.190 4.359 4.550 -0.000 0.000 0.287 400 Y C 2.791 178.721 175.900 0.050 0.000 1.134 400 Y CA 2.761 60.887 58.100 0.044 0.000 1.133 400 Y CB -0.695 37.787 38.460 0.037 0.000 0.987 400 Y HN 0.692 nan 8.280 nan 0.000 0.502 401 S N -0.486 115.224 115.700 0.016 0.000 2.440 401 S HA -0.222 4.248 4.470 -0.000 0.000 0.240 401 S C 1.547 176.075 174.600 -0.119 0.000 1.014 401 S CA 1.854 59.995 58.200 -0.100 0.000 0.980 401 S CB -0.604 62.626 63.200 0.051 0.000 0.775 401 S HN 0.603 nan 8.310 nan 0.000 0.499 402 D N 1.062 121.420 120.400 -0.070 0.000 2.162 402 D HA 0.138 4.778 4.640 -0.000 0.000 0.205 402 D C 2.449 178.727 176.300 -0.036 0.000 0.964 402 D CA 0.794 54.767 54.000 -0.045 0.000 0.847 402 D CB -0.128 40.655 40.800 -0.029 0.000 0.988 402 D HN 0.399 nan 8.370 nan 0.000 0.480 403 R N -0.003 120.474 120.500 -0.038 0.000 2.073 403 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 403 R C 2.137 178.472 176.300 0.058 0.000 1.120 403 R CA 0.526 56.686 56.100 0.099 0.000 0.967 403 R CB -0.290 30.098 30.300 0.146 0.000 0.862 403 R HN 0.166 nan 8.270 nan 0.000 0.436 404 I N 1.411 121.820 120.570 -0.268 0.000 2.493 404 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 404 I C 2.313 178.343 176.117 -0.145 0.000 1.160 404 I CA 1.418 62.524 61.300 -0.323 0.000 1.445 404 I CB -0.172 37.361 38.000 -0.778 0.000 1.086 404 I HN 0.140 nan 8.210 nan 0.000 0.433 405 Q N -0.550 119.187 119.800 -0.105 0.000 2.123 405 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 405 Q C 2.185 178.204 176.000 0.033 0.000 0.966 405 Q CA 1.757 57.537 55.803 -0.039 0.000 0.845 405 Q CB 0.101 28.819 28.738 -0.033 0.000 0.907 405 Q HN 0.431 nan 8.270 nan 0.000 0.439 406 V N 0.819 120.791 119.914 0.097 0.000 2.358 406 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 406 V C 2.217 178.426 176.094 0.192 0.000 1.047 406 V CA 1.310 63.745 62.300 0.225 0.000 1.035 406 V CB -0.427 31.596 31.823 0.332 0.000 0.658 406 V HN 0.393 nan 8.190 nan 0.000 0.452 407 L N -0.642 120.611 121.223 0.051 0.000 2.093 407 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 407 L C 2.668 179.493 176.870 -0.075 0.000 1.085 407 L CA 1.568 56.342 54.840 -0.110 0.000 0.755 407 L CB -0.530 41.409 42.059 -0.200 0.000 0.904 407 L HN 0.383 nan 8.230 nan 0.000 0.435 408 Q N -0.184 119.591 119.800 -0.042 0.000 1.993 408 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 408 Q C 2.083 178.061 176.000 -0.036 0.000 0.984 408 Q CA 1.551 57.328 55.803 -0.042 0.000 0.837 408 Q CB -0.091 28.621 28.738 -0.043 0.000 0.902 408 Q HN 0.484 nan 8.270 nan 0.000 0.423 409 N N 0.308 119.006 118.700 -0.004 0.000 2.223 409 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 409 N C 1.713 177.105 175.510 -0.197 0.000 1.016 409 N CA 1.027 54.078 53.050 0.002 0.000 0.863 409 N CB -0.137 38.421 38.487 0.117 0.000 0.983 409 N HN 0.305 nan 8.380 nan 0.000 0.429 410 M N 0.749 120.200 119.600 -0.249 0.000 2.059 410 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 410 M C 1.840 177.891 176.300 -0.415 0.000 1.072 410 M CA 1.439 56.390 55.300 -0.581 0.000 1.117 410 M CB -0.024 32.388 32.600 -0.313 0.000 1.320 410 M HN -0.150 nan 8.290 nan 0.000 0.408 411 V N -0.056 119.721 119.914 -0.229 0.000 2.490 411 V HA -0.275 3.844 4.120 -0.000 0.000 0.250 411 V C 2.322 178.320 176.094 -0.161 0.000 1.061 411 V CA 2.210 64.395 62.300 -0.191 0.000 1.064 411 V CB -1.353 30.386 31.823 -0.141 0.000 0.670 411 V HN 0.612 nan 8.190 nan 0.000 0.461 412 H N -0.567 118.371 119.070 -0.221 0.000 2.357 412 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 412 H C 2.243 177.444 175.328 -0.213 0.000 1.082 412 H CA 2.151 58.104 56.048 -0.158 0.000 1.342 412 H CB -0.505 29.196 29.762 -0.101 0.000 1.389 412 H HN 0.401 nan 8.280 nan 0.000 0.511 413 C N 0.264 119.298 119.300 -0.444 0.000 2.446 413 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 413 C C 3.103 177.978 174.990 -0.191 0.000 1.275 413 C CA 0.992 59.593 59.018 -0.696 0.000 1.727 413 C CB -1.298 25.568 27.740 -1.456 0.000 2.010 413 C HN 0.781 nan 8.230 nan 0.000 0.486 414 A N 0.319 123.030 122.820 -0.183 0.000 1.902 414 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 414 A C 1.849 179.360 177.584 -0.122 0.000 1.181 414 A CA 2.368 54.370 52.037 -0.057 0.000 0.623 414 A CB -0.739 18.176 19.000 -0.143 0.000 0.818 414 A HN 0.570 nan 8.150 nan 0.000 0.443 415 D N -0.619 119.673 120.400 -0.181 0.000 2.219 415 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 415 D C 0.921 177.228 176.300 0.013 0.000 0.970 415 D CA 0.795 54.721 54.000 -0.122 0.000 0.851 415 D CB -0.092 40.638 40.800 -0.115 0.000 0.943 415 D HN 0.390 nan 8.370 nan 0.000 0.488 416 L N 0.339 121.544 121.223 -0.029 0.000 3.108 416 L HA 0.234 4.574 4.340 -0.000 0.000 0.251 416 L C 1.172 178.164 176.870 0.204 0.000 1.315 416 L CA -0.130 54.749 54.840 0.065 0.000 1.048 416 L CB 0.478 42.487 42.059 -0.083 0.000 1.432 416 L HN -0.016 nan 8.230 nan 0.000 0.543 417 S N -3.217 112.559 115.700 0.128 0.000 2.535 417 S HA 0.013 4.483 4.470 -0.000 0.000 0.214 417 S C 1.182 175.696 174.600 -0.144 0.000 0.980 417 S CA -0.146 58.122 58.200 0.114 0.000 0.907 417 S CB -0.196 63.096 63.200 0.154 0.000 0.790 417 S HN 0.517 nan 8.310 nan 0.000 0.510 418 N N 3.093 121.684 118.700 -0.180 0.000 2.037 418 N HA -0.080 4.660 4.740 -0.000 0.000 0.196 418 N C -1.321 173.930 175.510 -0.431 0.000 1.034 418 N CA 1.646 54.573 53.050 -0.204 0.000 0.861 418 N CB -1.012 37.433 38.487 -0.071 0.000 1.039 418 N HN 0.412 nan 8.380 nan 0.000 0.427 419 P HA -0.085 nan 4.420 nan 0.000 0.228 419 P C 0.930 177.838 177.300 -0.654 0.000 1.151 419 P CA 1.216 63.513 63.100 -1.339 0.000 0.770 419 P CB -0.068 31.215 31.700 -0.695 0.000 0.786 420 T N -5.537 108.757 114.554 -0.433 0.000 3.086 420 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 420 T C 0.823 175.519 174.700 -0.007 0.000 1.074 420 T CA -0.143 61.777 62.100 -0.301 0.000 0.988 420 T CB -0.156 68.352 68.868 -0.600 0.000 0.988 420 T HN -0.154 nan 8.240 nan 0.000 0.530 421 K N 1.966 122.329 120.400 -0.061 0.000 2.109 421 K HA 0.466 4.786 4.320 -0.000 0.000 0.243 421 K C -2.816 173.812 176.600 0.046 0.000 1.006 421 K CA -2.708 53.567 56.287 -0.020 0.000 0.917 421 K CB 0.162 32.598 32.500 -0.106 0.000 1.081 421 K HN 0.013 nan 8.250 nan 0.000 0.468 422 P HA -0.068 nan 4.420 nan 0.000 0.264 422 P C 0.920 178.244 177.300 0.039 0.000 1.183 422 P CA 0.013 63.131 63.100 0.030 0.000 0.763 422 P CB 0.382 32.086 31.700 0.007 0.000 0.807 423 L N 3.941 125.158 121.223 -0.010 0.000 2.064 423 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 423 L C 2.274 179.058 176.870 -0.143 0.000 1.077 423 L CA 1.978 56.761 54.840 -0.095 0.000 0.766 423 L CB -1.010 40.834 42.059 -0.358 0.000 0.890 423 L HN 0.474 nan 8.230 nan 0.000 0.435 424 Q N -0.943 118.776 119.800 -0.135 0.000 2.096 424 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 424 Q C 2.248 178.191 176.000 -0.094 0.000 0.982 424 Q CA 2.152 57.877 55.803 -0.130 0.000 0.850 424 Q CB -0.130 28.563 28.738 -0.076 0.000 0.901 424 Q HN 0.632 nan 8.270 nan 0.000 0.422 425 L N -0.555 120.649 121.223 -0.030 0.000 2.007 425 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 425 L C 2.515 179.517 176.870 0.219 0.000 1.073 425 L CA 1.217 56.075 54.840 0.031 0.000 0.744 425 L CB -0.895 41.196 42.059 0.054 0.000 0.898 425 L HN 0.305 nan 8.230 nan 0.000 0.435 426 Y N 1.690 122.090 120.300 0.167 0.000 2.096 426 Y HA -0.333 4.217 4.550 -0.000 0.000 0.278 426 Y C 2.723 178.769 175.900 0.242 0.000 1.192 426 Y CA 1.653 59.919 58.100 0.277 0.000 1.143 426 Y CB -0.587 37.983 38.460 0.183 0.000 0.963 426 Y HN 0.072 nan 8.280 nan 0.000 0.505 427 R N -0.207 120.311 120.500 0.030 0.000 2.105 427 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 427 R C 2.318 178.588 176.300 -0.051 0.000 1.135 427 R CA 1.782 57.831 56.100 -0.086 0.000 0.967 427 R CB -0.405 29.762 30.300 -0.222 0.000 0.861 427 R HN 0.550 nan 8.270 nan 0.000 0.442 428 Q N -0.539 119.176 119.800 -0.142 0.000 2.084 428 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 428 Q C 1.890 177.792 176.000 -0.163 0.000 0.978 428 Q CA 1.600 57.196 55.803 -0.344 0.000 0.844 428 Q CB -0.157 28.077 28.738 -0.840 0.000 0.898 428 Q HN 0.469 nan 8.270 nan 0.000 0.426 429 W N 0.634 122.020 121.300 0.143 0.000 2.355 429 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 429 W C 2.526 179.114 176.519 0.115 0.000 1.206 429 W CA 1.157 58.651 57.345 0.250 0.000 1.284 429 W CB -0.409 29.261 29.460 0.350 0.000 1.145 429 W HN 0.087 nan 8.180 nan 0.000 0.502 430 T N 0.079 114.799 114.554 0.277 0.000 2.720 430 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 430 T C 1.041 175.704 174.700 -0.060 0.000 1.037 430 T CA 1.829 63.944 62.100 0.026 0.000 1.144 430 T CB -0.518 68.321 68.868 -0.049 0.000 0.864 430 T HN 0.076 nan 8.240 nan 0.000 0.444 431 D N 0.803 121.191 120.400 -0.021 0.000 2.117 431 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 431 D C 2.418 178.669 176.300 -0.082 0.000 0.987 431 D CA 0.951 54.918 54.000 -0.056 0.000 0.829 431 D CB -0.217 40.545 40.800 -0.064 0.000 0.961 431 D HN 0.332 nan 8.370 nan 0.000 0.460 432 R N -0.020 120.469 120.500 -0.019 0.000 2.073 432 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 432 R C 2.320 178.570 176.300 -0.083 0.000 1.134 432 R CA 0.596 56.709 56.100 0.023 0.000 0.952 432 R CB -0.355 30.056 30.300 0.185 0.000 0.850 432 R HN 0.121 nan 8.270 nan 0.000 0.433 433 I N 0.489 120.939 120.570 -0.201 0.000 2.286 433 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 433 I C 1.762 177.288 176.117 -0.985 0.000 1.115 433 I CA 1.552 62.393 61.300 -0.766 0.000 1.392 433 I CB 0.019 37.330 38.000 -1.149 0.000 1.065 433 I HN 0.136 nan 8.210 nan 0.000 0.418 434 M N -0.554 118.623 119.600 -0.706 0.000 2.254 434 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 434 M C 2.165 178.011 176.300 -0.757 0.000 1.066 434 M CA 1.235 56.041 55.300 -0.825 0.000 1.123 434 M CB -1.385 30.866 32.600 -0.582 0.000 1.388 434 M HN 0.362 nan 8.290 nan 0.000 0.425 435 E N 0.349 120.341 120.200 -0.346 0.000 2.204 435 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 435 E C 1.843 178.395 176.600 -0.081 0.000 0.989 435 E CA 0.973 57.305 56.400 -0.112 0.000 0.824 435 E CB 0.214 29.893 29.700 -0.035 0.000 0.756 435 E HN 0.592 nan 8.360 nan 0.000 0.477 436 E N -0.793 119.312 120.200 -0.159 0.000 2.140 436 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 436 E C 1.672 178.316 176.600 0.073 0.000 0.973 436 E CA 0.206 56.587 56.400 -0.032 0.000 0.829 436 E CB 0.040 29.724 29.700 -0.028 0.000 0.781 436 E HN 0.183 nan 8.360 nan 0.000 0.466 437 F N 0.441 120.248 119.950 -0.239 0.000 2.134 437 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 437 F C 1.980 177.724 175.800 -0.094 0.000 1.097 437 F CA 0.821 58.684 58.000 -0.228 0.000 1.264 437 F CB -0.950 37.831 39.000 -0.366 0.000 1.001 437 F HN 0.105 nan 8.300 nan 0.000 0.479 438 F N 0.044 120.078 119.950 0.139 0.000 2.102 438 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 438 F C -0.213 175.589 175.800 0.004 0.000 1.105 438 F CA 0.721 58.743 58.000 0.036 0.000 1.239 438 F CB -2.700 36.298 39.000 -0.004 0.000 0.991 438 F HN 0.004 nan 8.300 nan 0.000 0.474 439 P HA -0.185 nan 4.420 nan 0.000 0.220 439 P C 1.693 179.007 177.300 0.022 0.000 1.148 439 P CA 1.520 64.673 63.100 0.088 0.000 0.803 439 P CB -0.156 31.584 31.700 0.067 0.000 0.782 440 Q N -0.468 119.327 119.800 -0.007 0.000 2.083 440 Q HA -0.085 4.254 4.340 -0.000 0.000 0.198 440 Q C 2.175 178.153 176.000 -0.035 0.000 0.969 440 Q CA 1.799 57.508 55.803 -0.157 0.000 0.838 440 Q CB -0.959 27.660 28.738 -0.198 0.000 0.900 440 Q HN 0.149 nan 8.270 nan 0.000 0.436 441 G N 0.631 109.467 108.800 0.060 0.000 2.422 441 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 441 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 441 G C 0.942 175.890 174.900 0.080 0.000 1.146 441 G CA 1.048 46.204 45.100 0.092 0.000 0.769 441 G HN 0.369 nan 8.290 nan 0.000 0.547 442 D N 0.396 120.837 120.400 0.067 0.000 2.097 442 D HA -0.047 4.592 4.640 -0.000 0.000 0.197 442 D C 2.671 179.017 176.300 0.077 0.000 0.984 442 D CA 0.433 54.467 54.000 0.057 0.000 0.826 442 D CB -0.208 40.620 40.800 0.047 0.000 0.973 442 D HN 0.072 nan 8.370 nan 0.000 0.460 443 R N 0.931 121.474 120.500 0.072 0.000 2.103 443 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 443 R C 2.089 178.519 176.300 0.216 0.000 1.142 443 R CA 0.996 57.170 56.100 0.124 0.000 0.960 443 R CB -0.458 29.871 30.300 0.049 0.000 0.858 443 R HN 0.482 nan 8.270 nan 0.000 0.439 444 E N -0.218 120.121 120.200 0.232 0.000 2.107 444 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 444 E C 2.148 178.827 176.600 0.131 0.000 0.982 444 E CA 0.479 57.019 56.400 0.232 0.000 0.809 444 E CB -0.122 29.711 29.700 0.221 0.000 0.756 444 E HN 0.233 nan 8.360 nan 0.000 0.459 445 R N 1.170 121.734 120.500 0.107 0.000 2.075 445 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 445 R C 1.939 178.284 176.300 0.074 0.000 1.126 445 R CA 1.433 57.583 56.100 0.083 0.000 0.963 445 R CB 0.106 30.455 30.300 0.081 0.000 0.858 445 R HN 0.181 nan 8.270 nan 0.000 0.435 446 E N -0.222 120.027 120.200 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 0.064 0.000 0.994 446 E CA 0.844 57.286 56.400 0.070 0.000 0.800 446 E CB -0.053 29.692 29.700 0.076 0.000 0.752 446 E HN 0.165 nan 8.360 nan 0.000 0.447 447 R N -0.338 120.209 120.500 0.080 0.000 2.200 447 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 447 R C 1.503 177.824 176.300 0.034 0.000 1.127 447 R CA 1.092 57.224 56.100 0.053 0.000 0.989 447 R CB -0.475 29.857 30.300 0.052 0.000 0.869 447 R HN 0.468 nan 8.270 nan 0.000 0.459 448 G N 0.300 109.126 108.800 0.043 0.000 2.157 448 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 448 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 448 G C 0.214 175.130 174.900 0.027 0.000 0.979 448 G CA 0.404 45.523 45.100 0.031 0.000 0.650 448 G HN 0.223 nan 8.290 nan 0.000 0.529 449 M N 0.290 119.911 119.600 0.035 0.000 2.202 449 M HA 0.437 4.917 4.480 -0.000 0.000 0.316 449 M C 0.747 177.070 176.300 0.039 0.000 1.138 449 M CA -0.385 54.931 55.300 0.027 0.000 1.151 449 M CB 0.466 33.082 32.600 0.026 0.000 1.422 449 M HN 0.263 nan 8.290 nan 0.000 0.471 450 E N 2.037 122.254 120.200 0.028 0.000 2.415 450 E HA 0.065 4.415 4.350 -0.000 0.000 0.260 450 E C -0.983 175.645 176.600 0.047 0.000 1.016 450 E CA -0.157 56.262 56.400 0.031 0.000 0.924 450 E CB 0.289 30.000 29.700 0.019 0.000 0.961 450 E HN 0.305 nan 8.360 nan 0.000 0.459 451 I N 4.443 125.044 120.570 0.053 0.000 2.587 451 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 451 I C 0.443 176.587 176.117 0.046 0.000 1.134 451 I CA 0.157 61.495 61.300 0.063 0.000 1.410 451 I CB -0.002 38.038 38.000 0.066 0.000 1.392 451 I HN 0.517 nan 8.210 nan 0.000 0.545 452 S N 8.804 124.528 115.700 0.041 0.000 2.566 452 S HA 0.120 4.589 4.470 -0.000 0.000 0.280 452 S C -1.917 172.675 174.600 -0.013 0.000 1.343 452 S CA -0.593 57.607 58.200 0.001 0.000 1.036 452 S CB 0.118 63.297 63.200 -0.035 0.000 0.866 452 S HN 0.508 nan 8.310 nan 0.000 0.526 453 P HA 0.068 nan 4.420 nan 0.000 0.269 453 P C 0.501 177.779 177.300 -0.038 0.000 1.209 453 P CA 0.189 63.282 63.100 -0.012 0.000 0.776 453 P CB 0.413 32.105 31.700 -0.013 0.000 0.876 454 M N -0.653 118.972 119.600 0.041 0.000 2.872 454 M HA -0.249 4.231 4.480 -0.000 0.000 0.170 454 M C 0.996 177.394 176.300 0.162 0.000 0.663 454 M CA 1.627 56.984 55.300 0.095 0.000 0.650 454 M CB -2.506 30.117 32.600 0.037 0.000 2.358 454 M HN 0.344 nan 8.290 nan 0.000 0.271 455 C N 0.713 120.052 119.300 0.065 0.000 2.576 455 C HA 0.100 4.560 4.460 -0.000 0.000 0.267 455 C C 0.908 176.086 174.990 0.313 0.000 1.364 455 C CA 0.155 59.266 59.018 0.155 0.000 1.723 455 C CB -1.179 26.553 27.740 -0.014 0.000 1.778 455 C HN 0.427 nan 8.230 nan 0.000 0.572 456 D N 1.225 121.767 120.400 0.236 0.000 2.393 456 D HA 0.063 4.703 4.640 -0.000 0.000 0.232 456 D C 1.370 177.644 176.300 -0.043 0.000 1.192 456 D CA 0.075 54.139 54.000 0.108 0.000 0.882 456 D CB 0.390 41.235 40.800 0.076 0.000 1.038 456 D HN 0.215 nan 8.370 nan 0.000 0.499 457 K N 2.959 123.117 120.400 -0.404 0.000 2.127 457 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 457 K C 0.650 176.805 176.600 -0.742 0.000 1.047 457 K CA 1.264 56.879 56.287 -1.120 0.000 0.927 457 K CB 0.032 31.910 32.500 -1.036 0.000 0.716 457 K HN 0.595 nan 8.250 nan 0.000 0.450 458 H N -0.813 118.134 119.070 -0.206 0.000 2.539 458 H HA 0.147 4.703 4.556 -0.000 0.000 0.269 458 H C 0.329 175.622 175.328 -0.059 0.000 0.980 458 H CA 0.350 56.327 56.048 -0.120 0.000 1.152 458 H CB 0.420 30.138 29.762 -0.075 0.000 1.407 458 H HN 0.237 nan 8.280 nan 0.000 0.564 459 N N 0.375 119.101 118.700 0.043 0.000 2.475 459 N HA 0.209 4.949 4.740 -0.000 0.000 0.272 459 N C -0.430 175.132 175.510 0.086 0.000 1.482 459 N CA 0.016 53.105 53.050 0.066 0.000 0.863 459 N CB 1.452 39.983 38.487 0.072 0.000 1.400 459 N HN 0.090 nan 8.380 nan 0.000 0.489 460 A N 0.259 123.141 122.820 0.103 0.000 2.304 460 A HA 0.649 4.969 4.320 -0.000 0.000 0.301 460 A C 0.312 177.983 177.584 0.146 0.000 1.132 460 A CA -0.155 51.995 52.037 0.188 0.000 0.819 460 A CB 0.616 19.857 19.000 0.401 0.000 1.094 460 A HN 0.075 nan 8.150 nan 0.000 0.492 461 S N 1.680 117.462 115.700 0.137 0.000 2.062 461 S HA 0.222 4.692 4.470 -0.000 0.000 0.163 461 S C 1.190 175.856 174.600 0.110 0.000 1.612 461 S CA -0.479 57.787 58.200 0.109 0.000 1.251 461 S CB 0.477 63.730 63.200 0.090 0.000 1.174 461 S HN 0.538 nan 8.310 nan 0.000 0.428 462 V N 1.674 121.664 119.914 0.126 0.000 2.257 462 V HA -0.341 3.779 4.120 -0.000 0.000 0.257 462 V C 2.346 178.479 176.094 0.065 0.000 1.077 462 V CA 2.232 64.588 62.300 0.093 0.000 1.063 462 V CB -0.629 31.268 31.823 0.124 0.000 0.664 462 V HN 0.522 nan 8.190 nan 0.000 0.450 463 E N 0.011 120.293 120.200 0.137 0.000 2.031 463 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 463 E C 2.216 178.880 176.600 0.107 0.000 0.994 463 E CA 1.367 57.888 56.400 0.201 0.000 0.800 463 E CB -0.363 29.454 29.700 0.195 0.000 0.752 463 E HN 0.595 nan 8.360 nan 0.000 0.447 464 K N 0.302 120.759 120.400 0.094 0.000 2.063 464 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 464 K C 2.369 179.026 176.600 0.095 0.000 1.048 464 K CA 1.423 57.764 56.287 0.091 0.000 0.928 464 K CB -0.218 32.336 32.500 0.090 0.000 0.713 464 K HN -0.038 nan 8.250 nan 0.000 0.442 465 S N 1.016 116.765 115.700 0.083 0.000 2.370 465 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 465 S C 1.924 176.580 174.600 0.094 0.000 1.033 465 S CA 1.186 59.442 58.200 0.094 0.000 1.011 465 S CB -0.152 63.087 63.200 0.064 0.000 0.852 465 S HN 0.269 nan 8.310 nan 0.000 0.457 466 Q N 0.627 120.416 119.800 -0.019 0.000 2.079 466 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 466 Q C 2.477 178.538 176.000 0.102 0.000 0.974 466 Q CA 0.959 56.741 55.803 -0.035 0.000 0.840 466 Q CB -0.906 27.485 28.738 -0.579 0.000 0.898 466 Q HN 0.453 nan 8.270 nan 0.000 0.430 467 V N 0.461 120.421 119.914 0.076 0.000 2.343 467 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 467 V C 2.289 178.390 176.094 0.010 0.000 1.051 467 V CA 1.961 64.308 62.300 0.078 0.000 1.036 467 V CB -1.224 30.645 31.823 0.077 0.000 0.654 467 V HN 0.431 nan 8.190 nan 0.000 0.451 468 G N -0.881 107.961 108.800 0.070 0.000 2.404 468 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 468 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 468 G C 1.529 176.508 174.900 0.132 0.000 1.174 468 G CA 0.841 45.982 45.100 0.068 0.000 0.780 468 G HN 0.446 nan 8.290 nan 0.000 0.537 469 F N 1.695 121.694 119.950 0.081 0.000 2.120 469 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 469 F C 2.417 178.247 175.800 0.049 0.000 1.095 469 F CA 1.072 59.126 58.000 0.090 0.000 1.249 469 F CB -0.242 38.795 39.000 0.062 0.000 0.995 469 F HN 0.118 nan 8.300 nan 0.000 0.480 470 I N -0.209 120.323 120.570 -0.062 0.000 2.252 470 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 470 I C 2.034 178.077 176.117 -0.122 0.000 1.102 470 I CA 1.381 62.603 61.300 -0.131 0.000 1.385 470 I CB -0.615 37.397 38.000 0.019 0.000 1.064 470 I HN 0.031 nan 8.210 nan 0.000 0.414 471 D N 0.367 120.624 120.400 -0.239 0.000 2.117 471 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 471 D C 2.026 178.121 176.300 -0.341 0.000 0.987 471 D CA 1.724 55.488 54.000 -0.393 0.000 0.829 471 D CB -0.199 40.175 40.800 -0.710 0.000 0.961 471 D HN 0.364 nan 8.370 nan 0.000 0.460 472 Y N -0.336 119.991 120.300 0.044 0.000 2.397 472 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 472 Y C 2.053 177.977 175.900 0.041 0.000 1.115 472 Y CA 0.146 58.281 58.100 0.059 0.000 1.208 472 Y CB 0.207 38.712 38.460 0.076 0.000 1.046 472 Y HN -0.051 nan 8.280 nan 0.000 0.552 473 I N -1.991 118.591 120.570 0.020 0.000 3.632 473 I HA -0.001 4.169 4.170 -0.000 0.000 0.246 473 I C 2.112 178.126 176.117 -0.173 0.000 1.125 473 I CA 0.441 61.650 61.300 -0.151 0.000 1.519 473 I CB -1.174 36.592 38.000 -0.391 0.000 1.555 473 I HN -0.102 nan 8.210 nan 0.000 0.452 474 V N 1.840 121.516 119.914 -0.396 0.000 2.255 474 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 474 V C 2.640 178.792 176.094 0.097 0.000 1.051 474 V CA 2.368 64.563 62.300 -0.176 0.000 1.018 474 V CB -1.169 30.452 31.823 -0.336 0.000 0.641 474 V HN 0.488 nan 8.190 nan 0.000 0.445 475 H N 0.918 119.985 119.070 -0.004 0.000 2.321 475 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 475 H C 0.114 175.513 175.328 0.119 0.000 1.087 475 H CA 2.303 58.394 56.048 0.072 0.000 1.319 475 H CB -1.067 28.703 29.762 0.014 0.000 1.379 475 H HN 0.319 nan 8.280 nan 0.000 0.501 476 P HA -0.155 nan 4.420 nan 0.000 0.215 476 P C 1.928 179.313 177.300 0.142 0.000 1.153 476 P CA 1.016 64.241 63.100 0.208 0.000 0.853 476 P CB -0.158 31.671 31.700 0.214 0.000 0.788 477 L N -1.820 119.491 121.223 0.146 0.000 2.005 477 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 477 L C 2.084 178.943 176.870 -0.018 0.000 1.072 477 L CA 1.755 56.639 54.840 0.073 0.000 0.744 477 L CB -1.472 40.628 42.059 0.068 0.000 0.895 477 L HN -0.062 nan 8.230 nan 0.000 0.433 478 W N 0.523 121.809 121.300 -0.022 0.000 2.374 478 W HA -0.150 4.510 4.660 -0.000 0.000 0.288 478 W C 2.665 179.164 176.519 -0.033 0.000 1.218 478 W CA 1.564 58.893 57.345 -0.026 0.000 1.245 478 W CB -0.128 29.256 29.460 -0.127 0.000 1.126 478 W HN 0.353 nan 8.180 nan 0.000 0.545 479 E N -0.343 119.890 120.200 0.055 0.000 2.077 479 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 479 E C 1.861 178.504 176.600 0.073 0.000 0.989 479 E CA 2.089 58.488 56.400 -0.002 0.000 0.800 479 E CB -0.199 29.482 29.700 -0.033 0.000 0.746 479 E HN 0.085 nan 8.360 nan 0.000 0.452 480 T N 0.815 115.415 114.554 0.076 0.000 2.708 480 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 480 T C 1.268 176.001 174.700 0.056 0.000 1.037 480 T CA 1.178 63.311 62.100 0.056 0.000 1.146 480 T CB -0.525 68.373 68.868 0.050 0.000 0.865 480 T HN 0.444 nan 8.240 nan 0.000 0.435 481 W N 2.181 123.425 121.300 -0.094 0.000 2.358 481 W HA -0.106 4.554 4.660 -0.000 0.000 0.303 481 W C 2.456 178.956 176.519 -0.032 0.000 1.208 481 W CA 1.206 58.477 57.345 -0.123 0.000 1.274 481 W CB -0.506 28.761 29.460 -0.322 0.000 1.138 481 W HN 0.305 nan 8.180 nan 0.000 0.515 482 A N 0.558 123.458 122.820 0.134 0.000 1.978 482 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 482 A C 1.580 179.152 177.584 -0.020 0.000 1.170 482 A CA 2.266 54.342 52.037 0.065 0.000 0.636 482 A CB -0.991 18.084 19.000 0.125 0.000 0.810 482 A HN 0.295 nan 8.150 nan 0.000 0.448 483 D N -0.750 119.640 120.400 -0.017 0.000 2.084 483 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 483 D C 1.832 178.074 176.300 -0.096 0.000 0.985 483 D CA 1.154 55.146 54.000 -0.013 0.000 0.826 483 D CB -0.251 40.535 40.800 -0.023 0.000 0.978 483 D HN 0.294 nan 8.370 nan 0.000 0.456 484 L N 0.434 121.523 121.223 -0.222 0.000 2.043 484 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 484 L C 1.690 178.352 176.870 -0.345 0.000 1.075 484 L CA 1.404 56.054 54.840 -0.316 0.000 0.752 484 L CB -0.232 41.535 42.059 -0.487 0.000 0.891 484 L HN 0.135 nan 8.230 nan 0.000 0.432 485 V N -3.187 116.455 119.914 -0.454 0.000 3.249 485 V HA 0.171 4.291 4.120 -0.000 0.000 0.338 485 V C 0.957 176.954 176.094 -0.161 0.000 1.363 485 V CA -0.659 61.439 62.300 -0.336 0.000 1.205 485 V CB -1.513 30.041 31.823 -0.449 0.000 1.164 485 V HN 0.381 nan 8.190 nan 0.000 0.458 486 H N 4.489 123.454 119.070 -0.175 0.000 3.167 486 H HA 0.092 4.648 4.556 -0.000 0.000 0.306 486 H C -1.944 173.335 175.328 -0.081 0.000 0.965 486 H CA 0.177 56.161 56.048 -0.106 0.000 1.408 486 H CB 1.635 31.345 29.762 -0.087 0.000 1.406 486 H HN 0.397 nan 8.280 nan 0.000 0.576 487 P HA 0.146 nan 4.420 nan 0.000 0.304 487 P C -0.049 177.067 177.300 -0.307 0.000 1.747 487 P CA -0.356 62.304 63.100 -0.732 0.000 1.355 487 P CB 0.464 31.565 31.700 -0.997 0.000 1.657 488 D N 1.342 121.627 120.400 -0.191 0.000 2.221 488 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 488 D C 1.580 177.820 176.300 -0.100 0.000 0.982 488 D CA 1.254 55.184 54.000 -0.116 0.000 0.857 488 D CB -0.137 40.620 40.800 -0.071 0.000 0.934 488 D HN 0.277 nan 8.370 nan 0.000 0.475 489 A N 0.266 123.040 122.820 -0.077 0.000 2.345 489 A HA 0.031 4.351 4.320 -0.000 0.000 0.225 489 A C 1.862 179.402 177.584 -0.074 0.000 1.243 489 A CA -0.001 52.023 52.037 -0.022 0.000 0.875 489 A CB 0.118 19.238 19.000 0.200 0.000 0.929 489 A HN -0.064 nan 8.150 nan 0.000 0.502 490 Q N 1.032 120.761 119.800 -0.118 0.000 2.096 490 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 490 Q C 1.178 177.121 176.000 -0.096 0.000 0.982 490 Q CA 2.304 58.044 55.803 -0.104 0.000 0.850 490 Q CB -0.210 28.449 28.738 -0.131 0.000 0.901 490 Q HN 0.623 nan 8.270 nan 0.000 0.422 491 D N -0.567 119.761 120.400 -0.120 0.000 2.117 491 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 491 D C 1.932 178.135 176.300 -0.161 0.000 0.982 491 D CA 1.203 55.134 54.000 -0.116 0.000 0.828 491 D CB -0.113 40.619 40.800 -0.113 0.000 0.967 491 D HN 0.359 nan 8.370 nan 0.000 0.464 492 I N 0.910 121.317 120.570 -0.272 0.000 2.208 492 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 492 I C 2.642 178.579 176.117 -0.299 0.000 1.097 492 I CA 0.667 61.723 61.300 -0.407 0.000 1.363 492 I CB -0.212 37.370 38.000 -0.696 0.000 1.051 492 I HN 0.018 nan 8.210 nan 0.000 0.413 493 L N 0.517 121.630 121.223 -0.184 0.000 2.046 493 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 493 L C 2.262 179.099 176.870 -0.056 0.000 1.077 493 L CA 1.643 56.417 54.840 -0.109 0.000 0.747 493 L CB -0.508 41.531 42.059 -0.033 0.000 0.896 493 L HN 0.309 nan 8.230 nan 0.000 0.432 494 D N -0.833 119.541 120.400 -0.043 0.000 2.104 494 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 494 D C 2.038 178.338 176.300 -0.002 0.000 0.994 494 D CA 1.858 55.855 54.000 -0.005 0.000 0.830 494 D CB -0.297 40.498 40.800 -0.010 0.000 0.959 494 D HN 0.311 nan 8.370 nan 0.000 0.452 495 T N 1.559 116.091 114.554 -0.036 0.000 2.720 495 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 495 T C 1.954 176.650 174.700 -0.008 0.000 1.037 495 T CA 0.677 62.767 62.100 -0.016 0.000 1.144 495 T CB -0.409 68.443 68.868 -0.027 0.000 0.864 495 T HN 0.036 nan 8.240 nan 0.000 0.444 496 L N 1.597 122.778 121.223 -0.070 0.000 2.012 496 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 496 L C 2.268 179.181 176.870 0.072 0.000 1.073 496 L CA 1.856 56.659 54.840 -0.061 0.000 0.748 496 L CB -0.721 41.247 42.059 -0.151 0.000 0.891 496 L HN 0.295 nan 8.230 nan 0.000 0.431 497 E N -0.807 119.453 120.200 0.100 0.000 2.150 497 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 497 E C 1.738 178.412 176.600 0.124 0.000 0.985 497 E CA 1.125 57.604 56.400 0.132 0.000 0.814 497 E CB -0.176 29.602 29.700 0.130 0.000 0.752 497 E HN 0.580 nan 8.360 nan 0.000 0.466 498 D N 0.745 121.211 120.400 0.111 0.000 2.097 498 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 498 D C 1.671 178.093 176.300 0.205 0.000 0.984 498 D CA 0.732 54.811 54.000 0.130 0.000 0.826 498 D CB -0.320 40.537 40.800 0.095 0.000 0.973 498 D HN 0.073 nan 8.370 nan 0.000 0.460 499 N N 0.938 119.772 118.700 0.223 0.000 2.205 499 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 499 N C 1.777 177.583 175.510 0.494 0.000 1.015 499 N CA 0.427 53.703 53.050 0.377 0.000 0.862 499 N CB -0.199 38.554 38.487 0.444 0.000 0.986 499 N HN 0.272 nan 8.380 nan 0.000 0.429 500 R N 1.233 121.941 120.500 0.346 0.000 2.073 500 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 500 R C 1.287 177.754 176.300 0.278 0.000 1.134 500 R CA 1.129 57.414 56.100 0.308 0.000 0.952 500 R CB 0.128 30.532 30.300 0.173 0.000 0.850 500 R HN 0.063 nan 8.270 nan 0.000 0.433 501 E N -0.184 120.148 120.200 0.220 0.000 2.110 501 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 501 E C 1.445 178.153 176.600 0.179 0.000 0.988 501 E CA 1.016 57.513 56.400 0.162 0.000 0.804 501 E CB -0.470 29.305 29.700 0.125 0.000 0.745 501 E HN 0.471 nan 8.360 nan 0.000 0.458 502 W N 0.634 121.975 121.300 0.068 0.000 2.333 502 W HA -0.258 4.402 4.660 -0.000 0.000 0.316 502 W C 2.039 178.535 176.519 -0.039 0.000 1.215 502 W CA 1.641 58.979 57.345 -0.012 0.000 1.278 502 W CB -0.683 28.741 29.460 -0.061 0.000 1.154 502 W HN 0.059 nan 8.180 nan 0.000 0.486 503 Y N 0.641 121.126 120.300 0.308 0.000 2.274 503 Y HA -0.292 4.258 4.550 -0.000 0.000 0.290 503 Y C 2.664 178.537 175.900 -0.044 0.000 1.145 503 Y CA 2.274 60.439 58.100 0.109 0.000 1.203 503 Y CB -1.143 37.459 38.460 0.237 0.000 0.984 503 Y HN 0.102 nan 8.280 nan 0.000 0.533 504 Q N -0.016 119.874 119.800 0.151 0.000 2.061 504 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 504 Q C 2.263 178.240 176.000 -0.038 0.000 0.984 504 Q CA 2.462 58.302 55.803 0.062 0.000 0.846 504 Q CB -0.458 28.317 28.738 0.063 0.000 0.902 504 Q HN 0.307 nan 8.270 nan 0.000 0.421 505 S N -0.442 115.187 115.700 -0.117 0.000 2.382 505 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 505 S C 1.847 176.298 174.600 -0.249 0.000 1.027 505 S CA 1.538 59.628 58.200 -0.183 0.000 0.991 505 S CB -0.585 62.470 63.200 -0.242 0.000 0.823 505 S HN 0.550 nan 8.310 nan 0.000 0.469 506 T N 2.090 116.412 114.554 -0.387 0.000 3.051 506 T HA 0.134 4.484 4.350 -0.000 0.000 0.269 506 T C 0.695 175.296 174.700 -0.164 0.000 1.127 506 T CA 0.373 62.242 62.100 -0.385 0.000 1.107 506 T CB -0.431 68.064 68.868 -0.622 0.000 0.898 506 T HN 0.346 nan 8.240 nan 0.000 0.517 507 I N 3.095 123.614 120.570 -0.085 0.000 2.664 507 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 507 I C -2.172 173.926 176.117 -0.030 0.000 1.154 507 I CA -2.001 59.287 61.300 -0.020 0.000 1.402 507 I CB 0.200 38.207 38.000 0.012 0.000 1.395 507 I HN -0.101 nan 8.210 nan 0.000 0.545 508 P HA -0.089 nan 4.420 nan 0.000 0.261 508 P C -0.711 176.583 177.300 -0.010 0.000 1.173 508 P CA 0.177 63.267 63.100 -0.017 0.000 0.760 508 P CB 0.308 32.006 31.700 -0.003 0.000 0.783 509 Q N 2.136 121.927 119.800 -0.016 0.000 2.834 509 Q HA 0.330 4.669 4.340 -0.000 0.000 0.271 509 Q C -0.118 175.878 176.000 -0.006 0.000 1.196 509 Q CA -0.039 55.758 55.803 -0.010 0.000 1.063 509 Q CB 0.307 29.036 28.738 -0.015 0.000 1.265 509 Q HN 0.554 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 -0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.001 0.000 1.107 510 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517