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_A DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 184 E N 2.773 122.967 120.200 -0.009 0.000 2.004 184 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 184 E C 1.878 178.471 176.600 -0.011 0.000 0.985 184 E CA 2.168 58.562 56.400 -0.010 0.000 0.832 184 E CB -0.166 29.527 29.700 -0.012 0.000 0.787 184 E HN 0.618 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 0.094 4.434 4.340 -0.000 0.000 0.208 185 Q C 1.541 177.533 176.000 -0.014 0.000 0.958 185 Q CA 1.042 56.835 55.803 -0.016 0.000 0.932 185 Q CB -0.256 28.470 28.738 -0.021 0.000 1.007 185 Q HN 0.474 nan 8.270 nan 0.000 0.508 186 E N 0.870 121.063 120.200 -0.012 0.000 2.333 186 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 186 E C 0.758 177.355 176.600 -0.005 0.000 1.007 186 E CA 0.889 57.283 56.400 -0.009 0.000 0.845 186 E CB 0.095 29.790 29.700 -0.009 0.000 0.766 186 E HN 0.472 nan 8.360 nan 0.000 0.507 187 D N -0.203 120.194 120.400 -0.006 0.000 2.183 187 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 187 D C 2.034 178.332 176.300 -0.003 0.000 0.962 187 D CA 0.649 54.648 54.000 -0.003 0.000 0.849 187 D CB 0.182 40.980 40.800 -0.003 0.000 0.978 187 D HN 0.064 nan 8.370 nan 0.000 0.488 188 V N 1.670 121.578 119.914 -0.009 0.000 2.358 188 V HA -0.197 3.923 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 0.953 63.245 62.300 -0.012 0.000 1.035 188 V CB -0.532 31.279 31.823 -0.021 0.000 0.658 188 V HN 0.089 nan 8.190 nan 0.000 0.452 189 L N 1.143 122.360 121.223 -0.010 0.000 1.989 189 L HA -0.139 4.200 4.340 -0.000 0.000 0.211 189 L C 2.486 179.358 176.870 0.002 0.000 1.071 189 L CA 2.424 57.260 54.840 -0.007 0.000 0.749 189 L CB -0.741 41.313 42.059 -0.008 0.000 0.890 189 L HN 0.214 nan 8.230 nan 0.000 0.431 190 A N -0.792 122.031 122.820 0.006 0.000 2.019 190 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 190 A C 2.446 180.038 177.584 0.014 0.000 1.164 190 A CA 1.956 54.000 52.037 0.013 0.000 0.644 190 A CB -0.653 18.356 19.000 0.014 0.000 0.805 190 A HN 0.554 nan 8.150 nan 0.000 0.449 191 K N -0.614 119.791 120.400 0.009 0.000 2.167 191 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 191 K C 1.608 178.216 176.600 0.014 0.000 1.052 191 K CA 1.092 57.385 56.287 0.011 0.000 0.956 191 K CB -0.044 32.459 32.500 0.005 0.000 0.735 191 K HN 0.372 nan 8.250 nan 0.000 0.451 192 E N 1.089 121.295 120.200 0.011 0.000 2.072 192 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 192 E C 1.992 178.606 176.600 0.023 0.000 0.982 192 E CA 0.801 57.211 56.400 0.017 0.000 0.803 192 E CB -0.153 29.553 29.700 0.010 0.000 0.755 192 E HN 0.349 nan 8.360 nan 0.000 0.453 193 L N 1.256 122.490 121.223 0.019 0.000 2.549 193 L HA -0.132 4.208 4.340 -0.000 0.000 0.230 193 L C 1.936 178.823 176.870 0.028 0.000 1.162 193 L CA 0.655 55.508 54.840 0.021 0.000 0.834 193 L CB -0.359 41.712 42.059 0.020 0.000 0.947 193 L HN 0.094 nan 8.230 nan 0.000 0.452 194 E N -0.161 120.057 120.200 0.030 0.000 2.347 194 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 194 E C 0.534 177.162 176.600 0.046 0.000 1.008 194 E CA 0.567 56.988 56.400 0.036 0.000 0.852 194 E CB 0.084 29.802 29.700 0.031 0.000 0.783 194 E HN 0.508 nan 8.360 nan 0.000 0.505 195 D N 0.713 121.141 120.400 0.047 0.000 2.395 195 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 195 D C 1.421 177.763 176.300 0.072 0.000 1.146 195 D CA 0.047 54.082 54.000 0.059 0.000 0.830 195 D CB 0.831 41.663 40.800 0.053 0.000 0.958 195 D HN -0.019 nan 8.370 nan 0.000 0.501 196 V N 1.314 121.272 119.914 0.073 0.000 2.568 196 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 196 V C 1.191 177.405 176.094 0.199 0.000 1.072 196 V CA 1.628 63.983 62.300 0.092 0.000 1.084 196 V CB -0.156 31.694 31.823 0.045 0.000 0.676 196 V HN 0.172 nan 8.190 nan 0.000 0.469 197 N N -0.107 118.704 118.700 0.185 0.000 2.336 197 N HA 0.100 4.840 4.740 -0.000 0.000 0.189 197 N C 0.280 175.876 175.510 0.143 0.000 1.113 197 N CA 0.266 53.427 53.050 0.185 0.000 0.858 197 N CB 0.174 38.744 38.487 0.139 0.000 0.970 197 N HN 0.562 nan 8.380 nan 0.000 0.471 198 K N -0.314 120.170 120.400 0.140 0.000 2.110 198 K HA 0.110 4.430 4.320 -0.000 0.000 0.263 198 K C 0.523 177.246 176.600 0.207 0.000 0.975 198 K CA -0.778 55.601 56.287 0.153 0.000 0.895 198 K CB 1.822 34.388 32.500 0.110 0.000 1.060 198 K HN 0.033 nan 8.250 nan 0.000 0.448 199 W N 2.584 123.885 121.300 0.002 0.000 2.311 199 W HA -0.152 4.507 4.660 -0.000 0.000 0.326 199 W C 1.128 177.637 176.519 -0.018 0.000 1.239 199 W CA 1.893 59.229 57.345 -0.015 0.000 1.258 199 W CB -0.004 29.433 29.460 -0.038 0.000 1.165 199 W HN 0.815 nan 8.180 nan 0.000 0.466 200 G N 1.536 110.370 108.800 0.056 0.000 3.340 200 G HA2 0.077 4.037 3.960 -0.000 0.000 0.240 200 G HA3 0.077 4.037 3.960 -0.000 0.000 0.240 200 G C -0.010 174.841 174.900 -0.081 0.000 1.327 200 G CA -0.480 44.571 45.100 -0.082 0.000 1.170 200 G HN 0.130 nan 8.290 nan 0.000 0.520 201 L N 0.761 121.937 121.223 -0.079 0.000 2.628 201 L HA -0.040 4.300 4.340 -0.000 0.000 0.292 201 L C 0.440 177.275 176.870 -0.058 0.000 1.250 201 L CA 0.038 54.855 54.840 -0.038 0.000 0.892 201 L CB 0.203 42.236 42.059 -0.045 0.000 1.138 201 L HN 0.253 nan 8.230 nan 0.000 0.502 202 H N 5.225 124.273 119.070 -0.036 0.000 3.014 202 H HA 0.075 4.631 4.556 -0.000 0.000 0.266 202 H C 0.887 176.175 175.328 -0.066 0.000 1.455 202 H CA 0.503 56.533 56.048 -0.029 0.000 1.402 202 H CB 0.775 30.538 29.762 0.002 0.000 1.626 202 H HN 0.731 nan 8.280 nan 0.000 0.520 203 V N 5.307 125.182 119.914 -0.065 0.000 2.407 203 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 203 V C 1.446 177.479 176.094 -0.101 0.000 1.055 203 V CA 1.647 63.861 62.300 -0.143 0.000 1.049 203 V CB -0.581 31.063 31.823 -0.298 0.000 0.662 203 V HN 0.482 nan 8.190 nan 0.000 0.455 204 F N 0.535 120.548 119.950 0.105 0.000 2.171 204 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 204 F C 2.608 178.421 175.800 0.020 0.000 1.090 204 F CA 2.112 60.134 58.000 0.037 0.000 1.293 204 F CB -0.629 38.395 39.000 0.040 0.000 1.013 204 F HN 0.071 nan 8.300 nan 0.000 0.486 205 R N 0.636 121.255 120.500 0.198 0.000 2.066 205 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 205 R C 2.253 178.546 176.300 -0.011 0.000 1.131 205 R CA 1.373 57.430 56.100 -0.071 0.000 0.955 205 R CB -0.462 29.665 30.300 -0.289 0.000 0.851 205 R HN 0.241 nan 8.270 nan 0.000 0.432 206 I N 0.699 121.282 120.570 0.021 0.000 2.335 206 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 206 I C 2.440 178.549 176.117 -0.013 0.000 1.129 206 I CA 1.182 62.481 61.300 -0.003 0.000 1.402 206 I CB -0.385 37.611 38.000 -0.006 0.000 1.069 206 I HN 0.308 nan 8.210 nan 0.000 0.424 207 A N 0.592 123.409 122.820 -0.006 0.000 1.902 207 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 207 A C 2.225 179.805 177.584 -0.008 0.000 1.181 207 A CA 1.687 53.716 52.037 -0.013 0.000 0.623 207 A CB -0.457 18.546 19.000 0.005 0.000 0.818 207 A HN 0.449 nan 8.150 nan 0.000 0.443 208 E N -0.103 120.096 120.200 -0.002 0.000 2.016 208 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 208 E C 1.830 178.417 176.600 -0.022 0.000 0.985 208 E CA 1.005 57.396 56.400 -0.015 0.000 0.802 208 E CB -0.335 29.351 29.700 -0.024 0.000 0.762 208 E HN 0.578 nan 8.360 nan 0.000 0.448 209 L N 1.333 122.541 121.223 -0.026 0.000 2.450 209 L HA -0.137 4.203 4.340 -0.000 0.000 0.225 209 L C 2.149 179.006 176.870 -0.022 0.000 1.145 209 L CA 0.973 55.797 54.840 -0.026 0.000 0.801 209 L CB -0.435 41.607 42.059 -0.027 0.000 0.924 209 L HN 0.160 nan 8.230 nan 0.000 0.447 210 S N -1.499 114.188 115.700 -0.022 0.000 2.554 210 S HA 0.283 4.753 4.470 -0.000 0.000 0.226 210 S C 1.277 175.863 174.600 -0.024 0.000 0.980 210 S CA 0.164 58.350 58.200 -0.024 0.000 0.939 210 S CB 0.702 63.886 63.200 -0.026 0.000 0.832 210 S HN 0.435 nan 8.310 nan 0.000 0.486 211 G N 2.201 110.988 108.800 -0.022 0.000 2.295 211 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.287 211 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.287 211 G C 0.192 175.081 174.900 -0.019 0.000 1.055 211 G CA 0.140 45.228 45.100 -0.020 0.000 0.922 211 G HN 1.158 nan 8.290 nan 0.000 0.503 212 N N -1.533 117.156 118.700 -0.019 0.000 2.780 212 N HA -0.180 4.560 4.740 -0.000 0.000 0.247 212 N C 0.691 176.184 175.510 -0.027 0.000 1.076 212 N CA 1.422 54.461 53.050 -0.019 0.000 0.688 212 N CB -0.356 38.125 38.487 -0.010 0.000 0.957 212 N HN 0.630 nan 8.380 nan 0.000 0.551 213 R N -0.293 120.186 120.500 -0.035 0.000 2.688 213 R HA 0.235 4.575 4.340 -0.000 0.000 0.396 213 R C -1.833 174.436 176.300 -0.052 0.000 1.081 213 R CA -0.730 55.345 56.100 -0.043 0.000 1.093 213 R CB 0.670 30.947 30.300 -0.039 0.000 1.338 213 R HN 0.354 nan 8.270 nan 0.000 0.613 214 P HA -0.171 nan 4.420 nan 0.000 0.217 214 P C 1.419 178.667 177.300 -0.086 0.000 1.150 214 P CA 0.679 63.734 63.100 -0.075 0.000 0.832 214 P CB 0.431 32.073 31.700 -0.096 0.000 0.787 215 L N 0.260 121.415 121.223 -0.112 0.000 1.994 215 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 215 L C 2.368 179.199 176.870 -0.066 0.000 1.071 215 L CA 2.413 57.183 54.840 -0.116 0.000 0.745 215 L CB -1.779 40.179 42.059 -0.168 0.000 0.892 215 L HN -0.068 nan 8.230 nan 0.000 0.431 216 T N -1.024 113.495 114.554 -0.058 0.000 2.684 216 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 216 T C 1.966 176.659 174.700 -0.011 0.000 1.036 216 T CA 1.762 63.837 62.100 -0.042 0.000 1.148 216 T CB -0.507 68.329 68.868 -0.053 0.000 0.863 216 T HN 0.200 nan 8.240 nan 0.000 0.436 217 V N 1.417 121.322 119.914 -0.016 0.000 2.261 217 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 217 V C 2.431 178.548 176.094 0.039 0.000 1.047 217 V CA 1.633 63.942 62.300 0.014 0.000 1.015 217 V CB -0.625 31.194 31.823 -0.007 0.000 0.642 217 V HN 0.473 nan 8.190 nan 0.000 0.446 218 I N -1.059 119.510 120.570 -0.002 0.000 2.226 218 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 218 I C 2.599 178.719 176.117 0.005 0.000 1.100 218 I CA 1.312 62.603 61.300 -0.014 0.000 1.374 218 I CB -0.363 37.608 38.000 -0.048 0.000 1.057 218 I HN 0.272 nan 8.210 nan 0.000 0.413 219 M N -0.140 119.472 119.600 0.021 0.000 2.086 219 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 219 M C 2.480 178.831 176.300 0.086 0.000 1.067 219 M CA 1.844 57.184 55.300 0.067 0.000 1.116 219 M CB -1.490 31.111 32.600 0.003 0.000 1.348 219 M HN 0.377 nan 8.290 nan 0.000 0.407 220 H N 0.229 119.267 119.070 -0.053 0.000 2.319 220 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 220 H C 1.698 177.057 175.328 0.052 0.000 1.092 220 H CA 2.530 58.554 56.048 -0.040 0.000 1.302 220 H CB 0.090 29.821 29.762 -0.053 0.000 1.373 220 H HN 0.439 nan 8.280 nan 0.000 0.497 221 T N -0.554 113.989 114.554 -0.020 0.000 2.833 221 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 221 T C 2.310 176.962 174.700 -0.079 0.000 1.054 221 T CA 1.331 63.392 62.100 -0.066 0.000 1.135 221 T CB -0.458 68.410 68.868 -0.000 0.000 0.869 221 T HN 0.300 nan 8.240 nan 0.000 0.466 222 I N -0.441 120.092 120.570 -0.062 0.000 2.439 222 I HA 0.008 4.178 4.170 -0.000 0.000 0.251 222 I C 2.089 178.204 176.117 -0.003 0.000 1.139 222 I CA 1.000 62.199 61.300 -0.167 0.000 1.438 222 I CB -0.337 37.501 38.000 -0.270 0.000 1.085 222 I HN 0.088 nan 8.210 nan 0.000 0.427 223 F N 1.056 120.932 119.950 -0.123 0.000 2.186 223 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 223 F C 2.706 178.450 175.800 -0.093 0.000 1.090 223 F CA 1.240 59.201 58.000 -0.066 0.000 1.307 223 F CB -0.525 38.444 39.000 -0.050 0.000 1.019 223 F HN 0.060 nan 8.300 nan 0.000 0.489 224 Q N 0.135 119.930 119.800 -0.007 0.000 1.993 224 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 224 Q C 2.235 178.226 176.000 -0.016 0.000 0.984 224 Q CA 1.734 57.499 55.803 -0.062 0.000 0.837 224 Q CB -0.862 27.787 28.738 -0.149 0.000 0.902 224 Q HN 0.373 nan 8.270 nan 0.000 0.423 225 E N 1.005 121.194 120.200 -0.018 0.000 2.114 225 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 225 E C 1.480 178.105 176.600 0.041 0.000 1.008 225 E CA 1.511 57.922 56.400 0.018 0.000 0.810 225 E CB -0.021 29.690 29.700 0.018 0.000 0.739 225 E HN 0.178 nan 8.360 nan 0.000 0.456 226 R N -0.316 120.199 120.500 0.024 0.000 2.317 226 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 226 R C 0.105 176.403 176.300 -0.005 0.000 0.914 226 R CA 0.638 56.751 56.100 0.022 0.000 1.060 226 R CB 0.150 30.452 30.300 0.003 0.000 1.015 226 R HN 0.151 nan 8.270 nan 0.000 0.498 227 D N 0.058 120.458 120.400 0.001 0.000 2.911 227 D HA -0.197 4.443 4.640 -0.000 0.000 0.227 227 D C 0.470 176.768 176.300 -0.002 0.000 1.164 227 D CA 0.482 54.483 54.000 0.002 0.000 0.782 227 D CB -0.944 39.850 40.800 -0.009 0.000 1.094 227 D HN 0.264 nan 8.370 nan 0.000 0.425 228 L N -0.511 120.715 121.223 0.004 0.000 2.141 228 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 228 L C 2.585 179.576 176.870 0.203 0.000 1.094 228 L CA 0.692 55.568 54.840 0.060 0.000 0.763 228 L CB -0.315 41.625 42.059 -0.199 0.000 0.908 228 L HN 0.273 nan 8.230 nan 0.000 0.437 229 L N -0.009 121.347 121.223 0.221 0.000 2.012 229 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 229 L C 2.744 179.691 176.870 0.128 0.000 1.073 229 L CA 1.596 56.566 54.840 0.216 0.000 0.748 229 L CB -0.448 41.710 42.059 0.164 0.000 0.891 229 L HN 0.255 nan 8.230 nan 0.000 0.431 230 K N -0.481 119.957 120.400 0.062 0.000 1.991 230 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 230 K C 2.035 178.609 176.600 -0.042 0.000 1.045 230 K CA 1.850 58.146 56.287 0.014 0.000 0.937 230 K CB -0.124 32.373 32.500 -0.006 0.000 0.720 230 K HN 0.167 nan 8.250 nan 0.000 0.438 231 T N 0.407 114.882 114.554 -0.132 0.000 2.760 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 231 T C 0.912 175.297 174.700 -0.525 0.000 1.047 231 T CA 1.481 63.357 62.100 -0.373 0.000 1.139 231 T CB -0.188 68.336 68.868 -0.574 0.000 0.855 231 T HN 0.179 nan 8.240 nan 0.000 0.471 232 F N 0.313 120.293 119.950 0.050 0.000 2.698 232 F HA 0.380 4.907 4.527 -0.000 0.000 0.304 232 F C 0.357 176.195 175.800 0.063 0.000 1.108 232 F CA -0.881 57.158 58.000 0.066 0.000 1.263 232 F CB 0.260 39.319 39.000 0.099 0.000 1.013 232 F HN -0.237 nan 8.300 nan 0.000 0.532 233 K N 1.290 121.782 120.400 0.154 0.000 3.451 233 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 233 K C -0.461 176.211 176.600 0.120 0.000 0.944 233 K CA 0.569 56.923 56.287 0.111 0.000 0.734 233 K CB -2.128 30.423 32.500 0.086 0.000 1.437 233 K HN 0.425 nan 8.250 nan 0.000 0.454 234 I N 1.398 122.053 120.570 0.140 0.000 2.312 234 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 234 I C -1.821 174.336 176.117 0.067 0.000 1.031 234 I CA -2.333 59.026 61.300 0.098 0.000 1.293 234 I CB 0.841 38.921 38.000 0.134 0.000 1.403 234 I HN -0.134 nan 8.210 nan 0.000 0.484 235 P HA 0.027 nan 4.420 nan 0.000 0.266 235 P C 1.090 178.408 177.300 0.030 0.000 1.215 235 P CA -0.091 63.028 63.100 0.032 0.000 0.763 235 P CB 0.799 32.510 31.700 0.018 0.000 0.806 236 V N 4.010 123.953 119.914 0.050 0.000 2.317 236 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 236 V C 2.010 178.117 176.094 0.022 0.000 1.065 236 V CA 2.461 64.799 62.300 0.063 0.000 1.049 236 V CB -1.048 30.829 31.823 0.090 0.000 0.651 236 V HN 0.650 nan 8.190 nan 0.000 0.450 237 D N -0.764 119.642 120.400 0.010 0.000 2.144 237 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 237 D C 1.917 178.216 176.300 -0.003 0.000 0.984 237 D CA 1.836 55.833 54.000 -0.004 0.000 0.834 237 D CB -0.475 40.325 40.800 0.000 0.000 0.955 237 D HN 0.442 nan 8.370 nan 0.000 0.465 238 T N 1.481 116.035 114.554 -0.000 0.000 2.777 238 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 238 T C 2.036 176.734 174.700 -0.005 0.000 1.040 238 T CA 0.264 62.362 62.100 -0.003 0.000 1.141 238 T CB -0.290 68.565 68.868 -0.021 0.000 0.868 238 T HN 0.132 nan 8.240 nan 0.000 0.444 239 L N 0.259 121.463 121.223 -0.031 0.000 1.989 239 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 239 L C 2.286 179.143 176.870 -0.021 0.000 1.071 239 L CA 1.609 56.410 54.840 -0.065 0.000 0.749 239 L CB -0.331 41.668 42.059 -0.100 0.000 0.890 239 L HN 0.225 nan 8.230 nan 0.000 0.431 240 I N -0.354 120.197 120.570 -0.032 0.000 2.286 240 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 240 I C 2.486 178.587 176.117 -0.026 0.000 1.115 240 I CA 1.502 62.769 61.300 -0.055 0.000 1.392 240 I CB -0.761 37.178 38.000 -0.102 0.000 1.065 240 I HN 0.209 nan 8.210 nan 0.000 0.418 241 T N -0.522 114.032 114.554 0.000 0.000 2.684 241 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 241 T C 1.842 176.560 174.700 0.030 0.000 1.036 241 T CA 1.810 63.919 62.100 0.015 0.000 1.148 241 T CB -0.521 68.365 68.868 0.030 0.000 0.863 241 T HN 0.330 nan 8.240 nan 0.000 0.436 242 Y N 1.802 122.076 120.300 -0.044 0.000 2.114 242 Y HA -0.055 4.495 4.550 -0.000 0.000 0.284 242 Y C 2.095 177.986 175.900 -0.016 0.000 1.143 242 Y CA 1.069 59.150 58.100 -0.032 0.000 1.135 242 Y CB -0.647 37.775 38.460 -0.062 0.000 0.980 242 Y HN 0.093 nan 8.280 nan 0.000 0.499 243 L N -0.671 120.509 121.223 -0.070 0.000 2.043 243 L HA -0.337 4.003 4.340 -0.000 0.000 0.212 243 L C 2.533 179.323 176.870 -0.134 0.000 1.075 243 L CA 1.478 56.247 54.840 -0.119 0.000 0.752 243 L CB -0.639 41.391 42.059 -0.049 0.000 0.891 243 L HN 0.349 nan 8.230 nan 0.000 0.432 244 M N -0.744 118.800 119.600 -0.094 0.000 2.086 244 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 244 M C 2.407 178.675 176.300 -0.052 0.000 1.067 244 M CA 2.086 57.350 55.300 -0.061 0.000 1.116 244 M CB -1.446 31.129 32.600 -0.042 0.000 1.348 244 M HN 0.277 nan 8.290 nan 0.000 0.407 245 T N 1.455 115.958 114.554 -0.085 0.000 2.708 245 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 245 T C 1.861 176.563 174.700 0.004 0.000 1.037 245 T CA 1.265 63.351 62.100 -0.022 0.000 1.146 245 T CB -0.524 68.300 68.868 -0.072 0.000 0.865 245 T HN 0.226 nan 8.240 nan 0.000 0.435 246 L N 1.480 122.542 121.223 -0.269 0.000 1.989 246 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 246 L C 2.497 179.416 176.870 0.082 0.000 1.071 246 L CA 2.087 56.792 54.840 -0.226 0.000 0.749 246 L CB -0.763 41.041 42.059 -0.426 0.000 0.890 246 L HN 0.277 nan 8.230 nan 0.000 0.431 247 E N -0.879 119.362 120.200 0.067 0.000 2.118 247 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 247 E C 1.746 178.451 176.600 0.176 0.000 0.992 247 E CA 1.537 58.025 56.400 0.146 0.000 0.804 247 E CB -0.107 29.603 29.700 0.016 0.000 0.741 247 E HN 0.562 nan 8.360 nan 0.000 0.458 248 D N -0.507 119.959 120.400 0.109 0.000 2.218 248 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 248 D C 1.095 177.402 176.300 0.012 0.000 0.976 248 D CA 1.002 55.031 54.000 0.049 0.000 0.853 248 D CB -0.185 40.612 40.800 -0.004 0.000 0.939 248 D HN 0.392 nan 8.370 nan 0.000 0.481 249 H N -1.635 117.457 119.070 0.037 0.000 2.543 249 H HA 0.094 4.650 4.556 -0.000 0.000 0.269 249 H C -0.354 174.984 175.328 0.016 0.000 1.005 249 H CA 0.097 56.154 56.048 0.014 0.000 1.146 249 H CB -0.232 29.484 29.762 -0.076 0.000 1.353 249 H HN 0.124 nan 8.280 nan 0.000 0.595 250 Y N 0.913 121.301 120.300 0.147 0.000 2.326 250 Y HA 0.124 4.674 4.550 -0.000 0.000 0.337 250 Y C 0.502 176.530 175.900 0.213 0.000 1.023 250 Y CA -0.616 57.559 58.100 0.125 0.000 1.143 250 Y CB 0.357 38.839 38.460 0.037 0.000 1.183 250 Y HN 0.268 nan 8.280 nan 0.000 0.485 251 H N 2.205 121.378 119.070 0.173 0.000 2.964 251 H HA 0.081 4.637 4.556 -0.000 0.000 0.328 251 H C 0.554 175.949 175.328 0.110 0.000 1.030 251 H CA 0.057 56.176 56.048 0.118 0.000 1.445 251 H CB 1.162 30.996 29.762 0.120 0.000 1.449 251 H HN 0.959 nan 8.280 nan 0.000 0.581 252 A N 3.266 126.192 122.820 0.175 0.000 1.970 252 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 252 A C 1.611 179.255 177.584 0.100 0.000 1.170 252 A CA 1.112 53.214 52.037 0.109 0.000 0.645 252 A CB -0.047 18.986 19.000 0.056 0.000 0.816 252 A HN 0.844 nan 8.150 nan 0.000 0.447 253 D N -0.335 120.129 120.400 0.107 0.000 2.323 253 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 253 D C -0.179 176.194 176.300 0.121 0.000 1.129 253 D CA 0.043 54.098 54.000 0.091 0.000 0.865 253 D CB -0.363 40.478 40.800 0.068 0.000 0.913 253 D HN 0.090 nan 8.370 nan 0.000 0.517 254 V N 1.159 121.165 119.914 0.154 0.000 2.347 254 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 254 V C 1.462 177.620 176.094 0.108 0.000 1.021 254 V CA -0.397 61.993 62.300 0.149 0.000 0.847 254 V CB 0.948 32.885 31.823 0.190 0.000 0.990 254 V HN 0.203 nan 8.190 nan 0.000 0.444 255 A N 4.304 127.175 122.820 0.085 0.000 1.892 255 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 255 A C 1.782 179.421 177.584 0.093 0.000 1.188 255 A CA 2.296 54.374 52.037 0.068 0.000 0.631 255 A CB -0.360 18.663 19.000 0.039 0.000 0.822 255 A HN 0.910 nan 8.150 nan 0.000 0.447 256 Y N -1.221 119.025 120.300 -0.090 0.000 2.447 256 Y HA 0.205 4.755 4.550 -0.000 0.000 0.286 256 Y C 0.709 176.425 175.900 -0.306 0.000 1.153 256 Y CA 0.392 58.374 58.100 -0.198 0.000 1.241 256 Y CB 0.195 38.374 38.460 -0.468 0.000 1.284 256 Y HN 0.361 nan 8.280 nan 0.000 0.520 257 H N 2.252 121.314 119.070 -0.013 0.000 3.460 257 H HA 0.179 4.735 4.556 -0.000 0.000 0.238 257 H C -0.801 174.539 175.328 0.020 0.000 1.752 257 H CA 0.124 56.080 56.048 -0.153 0.000 1.503 257 H CB -1.001 28.408 29.762 -0.588 0.000 1.830 257 H HN 0.403 nan 8.280 nan 0.000 0.614 258 N N -0.627 118.125 118.700 0.087 0.000 3.229 258 N HA 0.046 4.786 4.740 -0.000 0.000 0.315 258 N C 0.900 176.280 175.510 -0.216 0.000 1.520 258 N CA -0.983 52.143 53.050 0.126 0.000 0.769 258 N CB 0.365 38.906 38.487 0.089 0.000 1.766 258 N HN 0.149 nan 8.380 nan 0.000 0.618 259 N N 0.107 118.627 118.700 -0.301 0.000 2.364 259 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 259 N C 1.046 176.341 175.510 -0.360 0.000 1.022 259 N CA 1.192 53.902 53.050 -0.567 0.000 0.883 259 N CB -0.378 37.949 38.487 -0.266 0.000 0.965 259 N HN 0.669 nan 8.380 nan 0.000 0.438 260 I N 0.357 120.820 120.570 -0.179 0.000 2.286 260 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 260 I C 2.640 178.712 176.117 -0.074 0.000 1.104 260 I CA 1.136 62.366 61.300 -0.117 0.000 1.397 260 I CB -0.540 37.419 38.000 -0.067 0.000 1.072 260 I HN 0.144 nan 8.210 nan 0.000 0.417 261 H N 1.752 120.707 119.070 -0.191 0.000 2.319 261 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 261 H C 2.166 177.301 175.328 -0.321 0.000 1.092 261 H CA 1.831 57.626 56.048 -0.421 0.000 1.302 261 H CB -0.150 29.246 29.762 -0.610 0.000 1.373 261 H HN 0.263 nan 8.280 nan 0.000 0.497 262 A N 1.102 123.622 122.820 -0.501 0.000 1.892 262 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 262 A C 2.701 180.073 177.584 -0.354 0.000 1.188 262 A CA 2.322 54.069 52.037 -0.483 0.000 0.631 262 A CB -1.566 16.942 19.000 -0.820 0.000 0.822 262 A HN 0.667 nan 8.150 nan 0.000 0.447 263 A N -0.406 122.220 122.820 -0.324 0.000 1.940 263 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 263 A C 1.855 179.307 177.584 -0.220 0.000 1.176 263 A CA 2.271 54.174 52.037 -0.223 0.000 0.631 263 A CB -0.655 18.231 19.000 -0.190 0.000 0.814 263 A HN 0.571 nan 8.150 nan 0.000 0.446 264 D N -0.476 119.760 120.400 -0.273 0.000 2.097 264 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 264 D C 1.814 177.911 176.300 -0.338 0.000 0.984 264 D CA 1.538 55.363 54.000 -0.292 0.000 0.826 264 D CB -0.136 40.477 40.800 -0.310 0.000 0.973 264 D HN 0.144 nan 8.370 nan 0.000 0.460 265 V N -0.014 119.648 119.914 -0.421 0.000 2.407 265 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 265 V C 2.640 178.595 176.094 -0.232 0.000 1.055 265 V CA 1.147 63.220 62.300 -0.380 0.000 1.049 265 V CB -0.354 31.150 31.823 -0.532 0.000 0.662 265 V HN 0.132 nan 8.190 nan 0.000 0.455 266 V N -0.271 119.536 119.914 -0.179 0.000 2.261 266 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 266 V C 2.541 178.619 176.094 -0.027 0.000 1.047 266 V CA 2.313 64.566 62.300 -0.078 0.000 1.015 266 V CB -0.678 31.113 31.823 -0.053 0.000 0.642 266 V HN 0.538 nan 8.190 nan 0.000 0.446 267 Q N -0.021 119.742 119.800 -0.062 0.000 2.124 267 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 267 Q C 2.383 178.403 176.000 0.034 0.000 0.977 267 Q CA 2.228 58.030 55.803 -0.001 0.000 0.850 267 Q CB -0.179 28.518 28.738 -0.068 0.000 0.901 267 Q HN 0.671 nan 8.270 nan 0.000 0.429 268 S N -0.080 115.563 115.700 -0.095 0.000 2.368 268 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 268 S C 1.983 176.665 174.600 0.137 0.000 1.029 268 S CA 1.552 59.713 58.200 -0.064 0.000 0.988 268 S CB -0.381 62.666 63.200 -0.254 0.000 0.838 268 S HN 0.449 nan 8.310 nan 0.000 0.462 269 T N 0.844 115.420 114.554 0.036 0.000 2.746 269 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 269 T C 1.722 176.475 174.700 0.087 0.000 1.039 269 T CA 1.798 63.912 62.100 0.023 0.000 1.142 269 T CB -0.462 68.386 68.868 -0.032 0.000 0.866 269 T HN 0.580 nan 8.240 nan 0.000 0.444 270 H N 0.976 120.064 119.070 0.031 0.000 2.319 270 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 270 H C 1.976 177.363 175.328 0.097 0.000 1.092 270 H CA 1.626 57.703 56.048 0.050 0.000 1.302 270 H CB -0.610 29.177 29.762 0.041 0.000 1.373 270 H HN 0.159 nan 8.280 nan 0.000 0.497 271 V N 0.611 120.542 119.914 0.029 0.000 2.307 271 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 271 V C 2.788 178.932 176.094 0.084 0.000 1.045 271 V CA 1.708 64.035 62.300 0.046 0.000 1.024 271 V CB -0.658 31.377 31.823 0.353 0.000 0.651 271 V HN 0.394 nan 8.190 nan 0.000 0.449 272 L N -0.645 120.680 121.223 0.169 0.000 2.079 272 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 272 L C 2.429 179.392 176.870 0.155 0.000 1.081 272 L CA 1.472 56.406 54.840 0.157 0.000 0.752 272 L CB -0.557 41.549 42.059 0.079 0.000 0.896 272 L HN 0.309 nan 8.230 nan 0.000 0.433 273 L N -0.837 120.434 121.223 0.080 0.000 2.191 273 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 273 L C 2.243 179.169 176.870 0.094 0.000 1.103 273 L CA 0.944 55.838 54.840 0.090 0.000 0.769 273 L CB -0.271 41.806 42.059 0.030 0.000 0.908 273 L HN 0.194 nan 8.230 nan 0.000 0.438 274 S N -1.646 114.062 115.700 0.014 0.000 2.593 274 S HA -0.032 4.438 4.470 -0.000 0.000 0.217 274 S C 0.912 175.532 174.600 0.034 0.000 0.966 274 S CA 0.026 58.226 58.200 0.000 0.000 0.914 274 S CB -0.243 62.906 63.200 -0.086 0.000 0.776 274 S HN 0.368 nan 8.310 nan 0.000 0.523 275 T N 3.186 117.786 114.554 0.076 0.000 2.934 275 T HA 0.073 4.423 4.350 -0.000 0.000 0.306 275 T C -1.650 173.072 174.700 0.037 0.000 1.042 275 T CA -1.356 60.783 62.100 0.065 0.000 1.145 275 T CB 0.634 69.576 68.868 0.122 0.000 0.982 275 T HN 0.001 nan 8.240 nan 0.000 0.544 276 P HA -0.122 nan 4.420 nan 0.000 0.216 276 P C 1.277 178.565 177.300 -0.019 0.000 1.157 276 P CA 1.549 64.644 63.100 -0.009 0.000 0.880 276 P CB -0.059 31.628 31.700 -0.022 0.000 0.791 277 A N -1.254 121.545 122.820 -0.035 0.000 2.131 277 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 277 A C 1.726 179.273 177.584 -0.062 0.000 1.158 277 A CA 1.234 53.234 52.037 -0.062 0.000 0.665 277 A CB -1.322 17.616 19.000 -0.104 0.000 0.795 277 A HN 0.198 nan 8.150 nan 0.000 0.460 278 L N -0.368 120.845 121.223 -0.016 0.000 2.965 278 L HA 0.190 4.530 4.340 -0.000 0.000 0.254 278 L C 0.177 177.045 176.870 -0.004 0.000 1.220 278 L CA -0.487 54.350 54.840 -0.006 0.000 1.023 278 L CB 0.047 42.197 42.059 0.151 0.000 1.355 278 L HN 0.204 nan 8.230 nan 0.000 0.545 279 E N 1.878 122.068 120.200 -0.017 0.000 2.606 279 E HA 0.068 4.418 4.350 -0.000 0.000 0.248 279 E C 1.158 177.741 176.600 -0.029 0.000 1.005 279 E CA 0.814 57.208 56.400 -0.010 0.000 0.946 279 E CB 0.422 30.111 29.700 -0.019 0.000 0.928 279 E HN 0.349 nan 8.360 nan 0.000 0.494 280 A N 3.170 125.989 122.820 -0.001 0.000 2.774 280 A HA -0.246 4.074 4.320 -0.000 0.000 0.290 280 A C 1.243 178.789 177.584 -0.064 0.000 1.484 280 A CA 1.029 53.061 52.037 -0.008 0.000 0.863 280 A CB -2.004 16.989 19.000 -0.012 0.000 0.989 280 A HN 0.451 nan 8.150 nan 0.000 0.554 281 V N -2.112 117.714 119.914 -0.147 0.000 2.535 281 V HA 0.088 4.208 4.120 -0.000 0.000 0.246 281 V C 1.073 176.898 176.094 -0.449 0.000 1.045 281 V CA 1.617 63.696 62.300 -0.368 0.000 1.058 281 V CB -0.385 31.064 31.823 -0.624 0.000 0.689 281 V HN 0.543 nan 8.190 nan 0.000 0.461 282 F N 0.688 120.656 119.950 0.030 0.000 2.425 282 F HA 0.497 5.024 4.527 -0.000 0.000 0.331 282 F C 0.969 176.799 175.800 0.051 0.000 1.085 282 F CA -0.983 57.044 58.000 0.044 0.000 1.028 282 F CB 0.951 39.982 39.000 0.052 0.000 1.177 282 F HN -0.066 nan 8.300 nan 0.000 0.487 283 T N -2.203 112.511 114.554 0.268 0.000 2.788 283 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 283 T C 0.818 175.641 174.700 0.206 0.000 1.007 283 T CA -0.674 61.537 62.100 0.186 0.000 1.005 283 T CB 0.758 69.726 68.868 0.166 0.000 1.012 283 T HN 0.540 nan 8.240 nan 0.000 0.530 284 D N -0.046 120.469 120.400 0.191 0.000 2.178 284 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 284 D C 1.903 178.451 176.300 0.413 0.000 0.980 284 D CA 0.696 54.848 54.000 0.254 0.000 0.842 284 D CB -0.122 40.756 40.800 0.131 0.000 0.948 284 D HN 0.375 nan 8.370 nan 0.000 0.472 285 L N 1.484 122.942 121.223 0.393 0.000 2.056 285 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 285 L C 1.987 178.905 176.870 0.080 0.000 1.078 285 L CA 1.656 56.616 54.840 0.200 0.000 0.749 285 L CB -0.331 41.818 42.059 0.149 0.000 0.901 285 L HN -0.065 nan 8.230 nan 0.000 0.433 286 E N -0.551 119.729 120.200 0.132 0.000 2.106 286 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 286 E C 2.277 178.879 176.600 0.004 0.000 0.984 286 E CA 1.526 57.980 56.400 0.089 0.000 0.806 286 E CB -0.200 29.617 29.700 0.194 0.000 0.750 286 E HN 0.532 nan 8.360 nan 0.000 0.458 287 I N 0.815 121.417 120.570 0.053 0.000 2.226 287 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 287 I C 2.459 178.582 176.117 0.010 0.000 1.100 287 I CA 0.525 61.834 61.300 0.015 0.000 1.374 287 I CB -0.143 37.906 38.000 0.080 0.000 1.057 287 I HN 0.134 nan 8.210 nan 0.000 0.413 288 L N 1.274 122.512 121.223 0.025 0.000 2.012 288 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 288 L C 2.591 179.495 176.870 0.056 0.000 1.073 288 L CA 2.242 57.069 54.840 -0.023 0.000 0.748 288 L CB -0.824 41.122 42.059 -0.189 0.000 0.891 288 L HN 0.193 nan 8.230 nan 0.000 0.431 289 A N -0.410 122.420 122.820 0.018 0.000 1.883 289 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 289 A C 2.468 180.117 177.584 0.108 0.000 1.186 289 A CA 2.168 54.249 52.037 0.075 0.000 0.624 289 A CB -1.330 17.688 19.000 0.030 0.000 0.822 289 A HN 0.617 nan 8.150 nan 0.000 0.444 290 A N -0.217 122.615 122.820 0.019 0.000 1.902 290 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 290 A C 2.148 179.749 177.584 0.027 0.000 1.181 290 A CA 1.629 53.654 52.037 -0.021 0.000 0.623 290 A CB -0.602 18.323 19.000 -0.124 0.000 0.818 290 A HN 0.517 nan 8.150 nan 0.000 0.443 291 I N -2.130 118.482 120.570 0.071 0.000 2.252 291 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 291 I C 2.344 178.583 176.117 0.203 0.000 1.102 291 I CA 1.353 62.724 61.300 0.118 0.000 1.385 291 I CB -0.328 37.741 38.000 0.115 0.000 1.064 291 I HN 0.429 nan 8.210 nan 0.000 0.414 292 F N 2.002 122.036 119.950 0.141 0.000 2.134 292 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 292 F C 2.474 178.335 175.800 0.102 0.000 1.097 292 F CA 1.315 59.428 58.000 0.187 0.000 1.264 292 F CB -0.409 38.747 39.000 0.260 0.000 1.001 292 F HN -0.003 nan 8.300 nan 0.000 0.479 293 A N -0.419 122.430 122.820 0.048 0.000 1.883 293 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 293 A C 2.382 179.921 177.584 -0.075 0.000 1.186 293 A CA 2.182 54.182 52.037 -0.062 0.000 0.624 293 A CB -1.332 17.687 19.000 0.032 0.000 0.822 293 A HN 0.443 nan 8.150 nan 0.000 0.444 294 S N -0.077 115.595 115.700 -0.045 0.000 2.370 294 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 294 S C 2.318 176.930 174.600 0.020 0.000 1.033 294 S CA 1.257 59.422 58.200 -0.058 0.000 1.011 294 S CB -0.559 62.587 63.200 -0.089 0.000 0.852 294 S HN 0.835 nan 8.310 nan 0.000 0.457 295 A N 1.754 124.548 122.820 -0.044 0.000 1.940 295 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 295 A C 2.078 179.641 177.584 -0.035 0.000 1.176 295 A CA 1.684 53.691 52.037 -0.050 0.000 0.631 295 A CB -0.749 18.230 19.000 -0.036 0.000 0.814 295 A HN 0.713 nan 8.150 nan 0.000 0.446 296 I N -3.643 116.813 120.570 -0.189 0.000 3.956 296 I HA 0.075 4.245 4.170 -0.000 0.000 0.333 296 I C 1.907 177.939 176.117 -0.141 0.000 1.302 296 I CA 0.707 61.891 61.300 -0.192 0.000 1.122 296 I CB -0.547 37.192 38.000 -0.435 0.000 1.013 296 I HN 0.495 nan 8.210 nan 0.000 0.405 297 H N 1.270 120.263 119.070 -0.128 0.000 2.496 297 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 297 H C 0.135 175.314 175.328 -0.249 0.000 1.107 297 H CA 1.917 57.905 56.048 -0.099 0.000 1.263 297 H CB -0.143 29.586 29.762 -0.055 0.000 1.369 297 H HN 0.446 nan 8.280 nan 0.000 0.541 298 D N 0.754 120.614 120.400 -0.900 0.000 2.556 298 D HA 0.106 4.746 4.640 -0.000 0.000 0.237 298 D C -0.043 175.752 176.300 -0.841 0.000 1.296 298 D CA -0.271 53.033 54.000 -1.160 0.000 0.807 298 D CB 0.828 41.309 40.800 -0.530 0.000 1.084 298 D HN 0.125 nan 8.370 nan 0.000 0.510 299 V N 1.622 121.040 119.914 -0.827 0.000 2.720 299 V HA -0.084 4.036 4.120 -0.000 0.000 0.307 299 V C 0.718 176.546 176.094 -0.443 0.000 1.071 299 V CA 1.088 62.697 62.300 -1.152 0.000 1.199 299 V CB 0.569 31.934 31.823 -0.764 0.000 0.900 299 V HN 0.407 nan 8.190 nan 0.000 0.494 300 D N 2.880 123.027 120.400 -0.423 0.000 2.945 300 D HA -0.223 4.417 4.640 -0.000 0.000 0.225 300 D C 0.077 176.292 176.300 -0.141 0.000 1.158 300 D CA 1.307 55.240 54.000 -0.111 0.000 0.805 300 D CB -1.409 39.463 40.800 0.120 0.000 1.098 300 D HN 0.907 nan 8.370 nan 0.000 0.426 301 H N 0.011 118.916 119.070 -0.275 0.000 2.848 301 H HA 0.173 4.729 4.556 -0.000 0.000 0.317 301 H C -1.479 173.649 175.328 -0.333 0.000 1.046 301 H CA -0.710 55.281 56.048 -0.094 0.000 1.470 301 H CB 1.319 31.073 29.762 -0.014 0.000 1.483 301 H HN 0.123 nan 8.280 nan 0.000 0.548 302 P HA 0.048 nan 4.420 nan 0.000 0.236 302 P C 0.674 178.126 177.300 0.253 0.000 1.177 302 P CA 1.340 64.529 63.100 0.148 0.000 0.773 302 P CB 0.587 32.351 31.700 0.107 0.000 0.878 303 G N -0.462 108.608 108.800 0.450 0.000 2.175 303 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 303 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 303 G C 0.060 175.058 174.900 0.163 0.000 0.982 303 G CA 0.066 45.325 45.100 0.264 0.000 0.641 303 G HN 0.546 nan 8.290 nan 0.000 0.527 304 V N -1.261 118.731 119.914 0.129 0.000 2.960 304 V HA 0.950 5.070 4.120 -0.000 0.000 0.315 304 V C 0.647 176.782 176.094 0.068 0.000 1.087 304 V CA -0.156 62.111 62.300 -0.055 0.000 0.982 304 V CB 1.531 33.151 31.823 -0.340 0.000 1.039 304 V HN 1.395 nan 8.190 nan 0.000 0.437 305 S N 1.583 117.317 115.700 0.056 0.000 2.614 305 S HA 0.250 4.720 4.470 -0.000 0.000 0.265 305 S C 0.778 175.429 174.600 0.084 0.000 1.303 305 S CA -0.105 58.137 58.200 0.069 0.000 1.000 305 S CB 0.568 63.785 63.200 0.028 0.000 0.935 305 S HN 0.795 nan 8.310 nan 0.000 0.551 306 N N 0.859 119.581 118.700 0.038 0.000 2.104 306 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 306 N C 1.740 177.278 175.510 0.048 0.000 1.024 306 N CA 1.538 54.601 53.050 0.022 0.000 0.853 306 N CB -0.787 37.704 38.487 0.007 0.000 1.008 306 N HN 0.778 nan 8.380 nan 0.000 0.424 307 Q N 0.153 119.985 119.800 0.053 0.000 2.135 307 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 307 Q C 1.851 177.889 176.000 0.063 0.000 0.981 307 Q CA 1.212 57.041 55.803 0.043 0.000 0.856 307 Q CB -0.575 28.183 28.738 0.033 0.000 0.902 307 Q HN 0.416 nan 8.270 nan 0.000 0.425 308 F N -0.245 119.688 119.950 -0.028 0.000 2.102 308 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 308 F C 1.585 177.375 175.800 -0.016 0.000 1.105 308 F CA 1.329 59.318 58.000 -0.019 0.000 1.239 308 F CB -0.174 38.819 39.000 -0.011 0.000 0.991 308 F HN 0.093 nan 8.300 nan 0.000 0.474 309 L N -0.034 121.288 121.223 0.166 0.000 2.127 309 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 309 L C 2.388 179.226 176.870 -0.053 0.000 1.089 309 L CA 1.333 56.205 54.840 0.053 0.000 0.757 309 L CB -0.650 41.447 42.059 0.064 0.000 0.899 309 L HN 0.251 nan 8.230 nan 0.000 0.434 310 I N -0.446 120.098 120.570 -0.044 0.000 2.233 310 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 310 I C 2.117 178.176 176.117 -0.097 0.000 1.093 310 I CA 0.918 62.187 61.300 -0.052 0.000 1.380 310 I CB -0.361 37.624 38.000 -0.025 0.000 1.067 310 I HN 0.300 nan 8.210 nan 0.000 0.413 311 N N 0.543 119.161 118.700 -0.137 0.000 2.223 311 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 311 N C 1.699 177.069 175.510 -0.233 0.000 1.016 311 N CA 1.923 54.872 53.050 -0.167 0.000 0.863 311 N CB -0.537 37.848 38.487 -0.170 0.000 0.983 311 N HN 0.448 nan 8.380 nan 0.000 0.429 312 T N -1.680 112.663 114.554 -0.352 0.000 3.144 312 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 312 T C 0.209 174.800 174.700 -0.181 0.000 1.089 312 T CA -0.407 61.488 62.100 -0.341 0.000 0.989 312 T CB -0.244 68.279 68.868 -0.575 0.000 0.992 312 T HN 0.053 nan 8.240 nan 0.000 0.540 313 N N 2.192 120.811 118.700 -0.135 0.000 2.725 313 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 313 N C 0.069 175.540 175.510 -0.065 0.000 1.031 313 N CA 1.050 54.051 53.050 -0.081 0.000 0.720 313 N CB -1.920 36.527 38.487 -0.067 0.000 0.930 313 N HN 0.909 nan 8.380 nan 0.000 0.543 314 S N -0.929 114.733 115.700 -0.062 0.000 2.576 314 S HA 0.138 4.608 4.470 -0.000 0.000 0.272 314 S C 1.320 175.901 174.600 -0.033 0.000 1.352 314 S CA -0.440 57.739 58.200 -0.034 0.000 1.021 314 S CB 1.671 64.865 63.200 -0.010 0.000 0.887 314 S HN 0.129 nan 8.310 nan 0.000 0.542 315 E N 0.088 120.269 120.200 -0.031 0.000 2.150 315 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 315 E C 1.717 178.282 176.600 -0.058 0.000 0.985 315 E CA 0.533 56.907 56.400 -0.044 0.000 0.814 315 E CB -0.379 29.298 29.700 -0.039 0.000 0.752 315 E HN 0.627 nan 8.360 nan 0.000 0.466 316 L N 0.662 121.855 121.223 -0.050 0.000 2.093 316 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 316 L C 2.176 179.074 176.870 0.047 0.000 1.085 316 L CA 1.705 56.528 54.840 -0.028 0.000 0.755 316 L CB -0.765 41.248 42.059 -0.077 0.000 0.904 316 L HN 0.016 nan 8.230 nan 0.000 0.435 317 A N -1.197 121.635 122.820 0.019 0.000 1.968 317 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 317 A C 2.322 179.913 177.584 0.012 0.000 1.169 317 A CA 1.519 53.576 52.037 0.034 0.000 0.638 317 A CB -0.724 18.277 19.000 0.002 0.000 0.812 317 A HN 0.443 nan 8.150 nan 0.000 0.446 318 L N -1.249 119.959 121.223 -0.025 0.000 2.046 318 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 318 L C 2.641 179.467 176.870 -0.075 0.000 1.077 318 L CA 2.167 56.981 54.840 -0.043 0.000 0.747 318 L CB -0.215 41.814 42.059 -0.050 0.000 0.896 318 L HN 0.554 nan 8.230 nan 0.000 0.432 319 M N -0.859 118.660 119.600 -0.136 0.000 2.080 319 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 319 M C 1.125 177.199 176.300 -0.377 0.000 1.068 319 M CA 1.989 57.107 55.300 -0.303 0.000 1.109 319 M CB -0.272 32.048 32.600 -0.466 0.000 1.342 319 M HN 0.194 nan 8.290 nan 0.000 0.405 320 Y N 0.853 121.143 120.300 -0.018 0.000 2.571 320 Y HA 0.318 4.868 4.550 0.000 0.000 0.275 320 Y C 0.244 176.138 175.900 -0.011 0.000 1.179 320 Y CA -0.636 57.458 58.100 -0.010 0.000 1.242 320 Y CB -0.630 37.822 38.460 -0.013 0.000 1.126 320 Y HN 0.349 nan 8.280 nan 0.000 0.524 321 N N 1.362 120.111 118.700 0.081 0.000 2.714 321 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 321 N C -0.629 174.914 175.510 0.055 0.000 1.014 321 N CA 1.381 54.461 53.050 0.050 0.000 0.735 321 N CB -1.078 37.435 38.487 0.042 0.000 0.924 321 N HN 0.514 nan 8.380 nan 0.000 0.540 322 D N -2.589 117.845 120.400 0.058 0.000 3.070 322 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 322 D C -0.685 175.639 176.300 0.039 0.000 1.176 322 D CA 1.470 55.494 54.000 0.039 0.000 0.924 322 D CB -1.530 39.281 40.800 0.018 0.000 1.124 322 D HN 0.488 nan 8.370 nan 0.000 0.411 323 S N -0.169 115.566 115.700 0.058 0.000 2.461 323 S HA 0.396 4.866 4.470 -0.000 0.000 0.322 323 S C 0.462 175.064 174.600 0.004 0.000 1.063 323 S CA -0.425 57.798 58.200 0.037 0.000 1.120 323 S CB 1.817 65.047 63.200 0.049 0.000 0.968 323 S HN 0.178 nan 8.310 nan 0.000 0.467 324 S N 1.350 117.039 115.700 -0.017 0.000 3.559 324 S HA -0.146 4.324 4.470 -0.000 0.000 0.369 324 S C 1.447 175.956 174.600 -0.152 0.000 0.987 324 S CA 0.433 58.597 58.200 -0.059 0.000 1.187 324 S CB -1.748 61.419 63.200 -0.054 0.000 0.914 324 S HN 0.635 nan 8.310 nan 0.000 0.480 325 V N 0.532 120.384 119.914 -0.105 0.000 2.231 325 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 325 V C 2.270 178.194 176.094 -0.282 0.000 1.058 325 V CA 2.664 64.888 62.300 -0.127 0.000 1.022 325 V CB -0.562 31.251 31.823 -0.016 0.000 0.640 325 V HN 0.677 nan 8.190 nan 0.000 0.445 326 L N -0.657 120.404 121.223 -0.269 0.000 1.994 326 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 326 L C 2.683 179.119 176.870 -0.723 0.000 1.071 326 L CA 1.683 56.232 54.840 -0.486 0.000 0.745 326 L CB -0.646 41.177 42.059 -0.394 0.000 0.892 326 L HN 0.313 nan 8.230 nan 0.000 0.431 327 E N 0.086 120.096 120.200 -0.317 0.000 2.097 327 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 327 E C 1.976 178.455 176.600 -0.202 0.000 1.000 327 E CA 1.091 57.432 56.400 -0.098 0.000 0.804 327 E CB -0.297 29.417 29.700 0.024 0.000 0.740 327 E HN 0.348 nan 8.360 nan 0.000 0.454 328 N N -0.223 118.255 118.700 -0.370 0.000 2.084 328 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 328 N C 1.820 177.075 175.510 -0.425 0.000 1.030 328 N CA 1.288 54.041 53.050 -0.494 0.000 0.849 328 N CB -0.308 37.527 38.487 -1.087 0.000 1.012 328 N HN 0.264 nan 8.380 nan 0.000 0.423 329 H N 1.054 119.758 119.070 -0.609 0.000 2.319 329 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 329 H C 1.850 177.086 175.328 -0.155 0.000 1.092 329 H CA 1.871 57.756 56.048 -0.273 0.000 1.302 329 H CB -0.237 29.370 29.762 -0.258 0.000 1.373 329 H HN 0.318 nan 8.280 nan 0.000 0.497 330 H N 0.031 118.984 119.070 -0.194 0.000 2.319 330 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 330 H C 2.716 177.921 175.328 -0.205 0.000 1.097 330 H CA 1.562 57.463 56.048 -0.246 0.000 1.285 330 H CB -0.749 28.920 29.762 -0.155 0.000 1.368 330 H HN 0.348 nan 8.280 nan 0.000 0.495 331 L N 0.191 121.423 121.223 0.014 0.000 2.012 331 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 331 L C 2.917 179.891 176.870 0.174 0.000 1.073 331 L CA 1.120 55.999 54.840 0.065 0.000 0.748 331 L CB -0.564 41.610 42.059 0.191 0.000 0.891 331 L HN 0.247 nan 8.230 nan 0.000 0.431 332 A N -0.356 122.541 122.820 0.129 0.000 1.865 332 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 332 A C 2.319 179.958 177.584 0.092 0.000 1.191 332 A CA 2.134 54.275 52.037 0.174 0.000 0.623 332 A CB -0.990 18.123 19.000 0.188 0.000 0.826 332 A HN 0.195 nan 8.150 nan 0.000 0.444 333 V N -0.026 119.829 119.914 -0.098 0.000 2.287 333 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 333 V C 2.846 178.890 176.094 -0.083 0.000 1.053 333 V CA 2.082 64.295 62.300 -0.144 0.000 1.027 333 V CB -1.599 30.041 31.823 -0.305 0.000 0.646 333 V HN 0.633 nan 8.190 nan 0.000 0.447 334 G N -0.970 107.769 108.800 -0.102 0.000 2.442 334 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 334 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 334 G C 1.440 176.413 174.900 0.123 0.000 1.141 334 G CA 0.825 45.884 45.100 -0.070 0.000 0.763 334 G HN 0.453 nan 8.290 nan 0.000 0.554 335 F N 0.774 120.845 119.950 0.200 0.000 2.234 335 F HA 0.172 4.699 4.527 -0.000 0.000 0.296 335 F C 2.464 178.361 175.800 0.160 0.000 1.089 335 F CA 1.132 59.264 58.000 0.221 0.000 1.343 335 F CB -0.175 38.917 39.000 0.154 0.000 1.040 335 F HN 0.040 nan 8.300 nan 0.000 0.498 336 K N 1.083 121.655 120.400 0.287 0.000 2.063 336 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 336 K C 1.857 178.546 176.600 0.149 0.000 1.048 336 K CA 1.478 57.868 56.287 0.172 0.000 0.928 336 K CB -0.739 31.822 32.500 0.101 0.000 0.713 336 K HN 0.261 nan 8.250 nan 0.000 0.442 337 L N 0.455 121.759 121.223 0.136 0.000 2.261 337 L HA -0.144 4.196 4.340 -0.000 0.000 0.216 337 L C 2.101 179.153 176.870 0.304 0.000 1.114 337 L CA 0.744 55.666 54.840 0.136 0.000 0.777 337 L CB -0.381 41.682 42.059 0.008 0.000 0.910 337 L HN 0.196 nan 8.230 nan 0.000 0.440 338 L N -0.837 120.591 121.223 0.342 0.000 2.201 338 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 338 L C 2.490 179.443 176.870 0.139 0.000 1.105 338 L CA 0.958 55.921 54.840 0.206 0.000 0.775 338 L CB -0.345 41.807 42.059 0.155 0.000 0.913 338 L HN 0.343 nan 8.230 nan 0.000 0.440 339 Q N -0.185 119.698 119.800 0.138 0.000 2.297 339 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 339 Q C 0.671 176.720 176.000 0.081 0.000 0.962 339 Q CA 0.518 56.379 55.803 0.096 0.000 0.879 339 Q CB 0.089 28.880 28.738 0.088 0.000 0.947 339 Q HN 0.584 nan 8.270 nan 0.000 0.462 340 E N 1.176 121.432 120.200 0.093 0.000 2.973 340 E HA -0.054 4.296 4.350 -0.000 0.000 0.279 340 E C 0.027 176.667 176.600 0.066 0.000 1.473 340 E CA -0.376 56.070 56.400 0.076 0.000 1.251 340 E CB 0.209 29.958 29.700 0.080 0.000 1.063 340 E HN -0.050 nan 8.360 nan 0.000 0.685 341 E N 2.710 122.944 120.200 0.057 0.000 2.463 341 E HA -0.142 4.208 4.350 -0.000 0.000 0.248 341 E C -0.254 176.374 176.600 0.046 0.000 1.106 341 E CA 0.144 56.571 56.400 0.045 0.000 0.946 341 E CB -0.659 29.064 29.700 0.038 0.000 0.971 341 E HN 0.577 nan 8.360 nan 0.000 0.478 342 N N 3.326 122.048 118.700 0.037 0.000 2.693 342 N HA -0.313 4.427 4.740 -0.000 0.000 0.255 342 N C -0.251 175.282 175.510 0.037 0.000 0.975 342 N CA 1.178 54.245 53.050 0.028 0.000 0.792 342 N CB -1.862 36.637 38.487 0.020 0.000 0.931 342 N HN 0.415 nan 8.380 nan 0.000 0.541 343 C N -1.365 117.974 119.300 0.066 0.000 2.780 343 C HA 0.114 4.574 4.460 -0.000 0.000 0.267 343 C C 1.027 176.029 174.990 0.020 0.000 1.266 343 C CA 0.071 59.171 59.018 0.138 0.000 1.709 343 C CB -1.037 26.842 27.740 0.232 0.000 1.975 343 C HN 0.560 nan 8.230 nan 0.000 0.582 344 D N 1.898 122.279 120.400 -0.031 0.000 2.498 344 D HA 0.074 4.714 4.640 -0.000 0.000 0.229 344 D C 1.349 177.520 176.300 -0.214 0.000 1.188 344 D CA -0.142 53.789 54.000 -0.114 0.000 1.028 344 D CB -0.260 40.530 40.800 -0.016 0.000 1.087 344 D HN 0.599 nan 8.370 nan 0.000 0.510 345 I N -1.242 119.042 120.570 -0.476 0.000 2.916 345 I HA -0.067 4.103 4.170 -0.000 0.000 0.267 345 I C 0.517 176.320 176.117 -0.523 0.000 1.263 345 I CA 0.658 61.639 61.300 -0.532 0.000 1.471 345 I CB -0.378 37.171 38.000 -0.752 0.000 1.089 345 I HN 0.054 nan 8.210 nan 0.000 0.468 346 F N 2.015 121.861 119.950 -0.173 0.000 2.727 346 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 346 F C 2.438 178.193 175.800 -0.075 0.000 1.097 346 F CA -0.167 57.741 58.000 -0.153 0.000 1.330 346 F CB -0.618 38.246 39.000 -0.226 0.000 1.084 346 F HN 0.202 nan 8.300 nan 0.000 0.578 347 Q N 0.243 120.080 119.800 0.062 0.000 2.290 347 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 347 Q C 0.459 176.499 176.000 0.066 0.000 0.991 347 Q CA 2.022 57.857 55.803 0.053 0.000 0.893 347 Q CB -0.571 28.181 28.738 0.023 0.000 0.913 347 Q HN 0.271 nan 8.270 nan 0.000 0.428 348 N N 0.371 119.123 118.700 0.088 0.000 2.321 348 N HA 0.274 5.014 4.740 -0.000 0.000 0.242 348 N C -0.699 174.886 175.510 0.126 0.000 1.141 348 N CA 0.099 53.206 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 0.770 122.066 121.223 0.121 0.000 2.343 349 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 349 L C 1.222 178.130 176.870 0.065 0.000 1.056 349 L CA -0.729 54.182 54.840 0.117 0.000 0.804 349 L CB 1.172 43.267 42.059 0.061 0.000 1.203 349 L HN 0.055 nan 8.230 nan 0.000 0.440 350 T N -1.896 112.694 114.554 0.061 0.000 2.855 350 T HA 0.010 4.360 4.350 -0.000 0.000 0.314 350 T C 1.026 175.730 174.700 0.005 0.000 1.077 350 T CA -0.330 61.789 62.100 0.032 0.000 1.095 350 T CB 1.047 69.934 68.868 0.032 0.000 0.987 350 T HN 0.745 nan 8.240 nan 0.000 0.546 351 K N 1.084 121.482 120.400 -0.003 0.000 2.074 351 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 351 K C 2.127 178.705 176.600 -0.036 0.000 1.048 351 K CA 1.719 57.993 56.287 -0.021 0.000 0.926 351 K CB -0.184 32.306 32.500 -0.018 0.000 0.713 351 K HN 0.674 nan 8.250 nan 0.000 0.444 352 K N 0.459 120.843 120.400 -0.027 0.000 2.057 352 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 352 K C 2.320 178.892 176.600 -0.047 0.000 1.049 352 K CA 1.822 58.088 56.287 -0.036 0.000 0.931 352 K CB -0.071 32.416 32.500 -0.021 0.000 0.714 352 K HN 0.265 nan 8.250 nan 0.000 0.440 353 Q N 0.383 120.164 119.800 -0.032 0.000 2.084 353 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 353 Q C 2.145 178.071 176.000 -0.123 0.000 0.978 353 Q CA 1.331 57.106 55.803 -0.047 0.000 0.844 353 Q CB -0.108 28.633 28.738 0.005 0.000 0.898 353 Q HN 0.266 nan 8.270 nan 0.000 0.426 354 R N 0.622 121.048 120.500 -0.124 0.000 2.096 354 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 354 R C 2.279 178.469 176.300 -0.184 0.000 1.127 354 R CA 1.409 57.396 56.100 -0.188 0.000 0.968 354 R CB -0.141 30.087 30.300 -0.121 0.000 0.861 354 R HN 0.361 nan 8.270 nan 0.000 0.440 355 Q N -0.118 119.604 119.800 -0.131 0.000 2.079 355 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 355 Q C 2.231 178.159 176.000 -0.121 0.000 0.974 355 Q CA 1.604 57.333 55.803 -0.124 0.000 0.840 355 Q CB 0.055 28.735 28.738 -0.097 0.000 0.898 355 Q HN 0.229 nan 8.270 nan 0.000 0.430 356 S N 1.244 116.878 115.700 -0.110 0.000 2.356 356 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 356 S C 1.912 176.469 174.600 -0.071 0.000 1.032 356 S CA 0.928 59.073 58.200 -0.091 0.000 1.005 356 S CB -0.304 62.857 63.200 -0.065 0.000 0.867 356 S HN 0.267 nan 8.310 nan 0.000 0.449 357 L N 1.781 122.923 121.223 -0.137 0.000 2.012 357 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 357 L C 2.496 179.322 176.870 -0.073 0.000 1.073 357 L CA 1.686 56.420 54.840 -0.177 0.000 0.748 357 L CB -0.267 41.525 42.059 -0.445 0.000 0.891 357 L HN 0.172 nan 8.230 nan 0.000 0.431 358 R N -0.459 119.979 120.500 -0.104 0.000 2.081 358 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 358 R C 2.457 178.781 176.300 0.039 0.000 1.131 358 R CA 1.684 57.760 56.100 -0.040 0.000 0.960 358 R CB -0.219 29.910 30.300 -0.284 0.000 0.856 358 R HN 0.305 nan 8.270 nan 0.000 0.436 359 K N 0.215 120.612 120.400 -0.006 0.000 2.002 359 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 359 K C 2.173 178.851 176.600 0.130 0.000 1.048 359 K CA 1.931 58.242 56.287 0.039 0.000 0.930 359 K CB -0.084 32.410 32.500 -0.010 0.000 0.714 359 K HN 0.241 nan 8.250 nan 0.000 0.438 360 M N 0.324 120.014 119.600 0.149 0.000 2.086 360 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 360 M C 2.247 178.641 176.300 0.156 0.000 1.067 360 M CA 1.338 56.749 55.300 0.184 0.000 1.116 360 M CB -0.319 32.382 32.600 0.169 0.000 1.348 360 M HN -0.051 nan 8.290 nan 0.000 0.407 361 V N 0.894 120.924 119.914 0.192 0.000 2.287 361 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 361 V C 2.236 178.469 176.094 0.231 0.000 1.053 361 V CA 1.868 64.311 62.300 0.239 0.000 1.027 361 V CB -0.589 31.470 31.823 0.394 0.000 0.646 361 V HN 0.432 nan 8.190 nan 0.000 0.447 362 I N 0.036 120.776 120.570 0.285 0.000 2.226 362 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 362 I C 2.278 178.480 176.117 0.141 0.000 1.100 362 I CA 1.659 63.098 61.300 0.232 0.000 1.374 362 I CB -0.516 37.595 38.000 0.185 0.000 1.057 362 I HN 0.323 nan 8.210 nan 0.000 0.413 363 D N 0.855 121.331 120.400 0.128 0.000 2.144 363 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 363 D C 2.233 178.571 176.300 0.063 0.000 0.984 363 D CA 1.302 55.358 54.000 0.094 0.000 0.834 363 D CB -0.092 40.776 40.800 0.113 0.000 0.955 363 D HN 0.352 nan 8.370 nan 0.000 0.465 364 I N 0.192 120.802 120.570 0.067 0.000 2.193 364 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 364 I C 2.385 178.531 176.117 0.048 0.000 1.084 364 I CA 0.537 61.859 61.300 0.036 0.000 1.365 364 I CB -0.172 37.843 38.000 0.024 0.000 1.064 364 I HN -0.133 nan 8.210 nan 0.000 0.410 365 V N 1.199 121.158 119.914 0.075 0.000 2.407 365 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 365 V C 2.335 178.490 176.094 0.101 0.000 1.055 365 V CA 1.566 63.925 62.300 0.099 0.000 1.049 365 V CB -0.530 31.355 31.823 0.102 0.000 0.662 365 V HN 0.388 nan 8.190 nan 0.000 0.455 366 L N 0.060 121.329 121.223 0.076 0.000 2.362 366 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 366 L C 2.407 179.301 176.870 0.039 0.000 1.134 366 L CA 1.074 55.946 54.840 0.053 0.000 0.807 366 L CB -0.535 41.549 42.059 0.042 0.000 0.927 366 L HN 0.372 nan 8.230 nan 0.000 0.447 367 A N -0.521 122.316 122.820 0.028 0.000 2.208 367 A HA -0.063 4.257 4.320 -0.000 0.000 0.209 367 A C 2.146 179.723 177.584 -0.013 0.000 1.161 367 A CA 1.139 53.164 52.037 -0.021 0.000 0.782 367 A CB -0.558 18.413 19.000 -0.047 0.000 0.816 367 A HN 0.455 nan 8.150 nan 0.000 0.477 368 T N -2.407 112.200 114.554 0.088 0.000 3.148 368 T HA 0.015 4.365 4.350 -0.000 0.000 0.253 368 T C 0.454 175.279 174.700 0.208 0.000 1.134 368 T CA 0.361 62.579 62.100 0.197 0.000 1.051 368 T CB -0.400 68.618 68.868 0.250 0.000 0.959 368 T HN 0.286 nan 8.240 nan 0.000 0.525 369 D N 1.287 121.764 120.400 0.128 0.000 2.401 369 D HA 0.067 4.707 4.640 -0.000 0.000 0.254 369 D C 1.215 177.592 176.300 0.128 0.000 1.192 369 D CA -0.387 53.683 54.000 0.118 0.000 0.885 369 D CB 0.687 41.526 40.800 0.064 0.000 1.147 369 D HN -0.063 nan 8.370 nan 0.000 0.478 370 M N 2.583 122.286 119.600 0.171 0.000 2.346 370 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 370 M C 1.872 178.271 176.300 0.165 0.000 1.064 370 M CA 0.912 56.333 55.300 0.202 0.000 1.083 370 M CB -1.103 31.610 32.600 0.188 0.000 1.399 370 M HN 0.536 nan 8.290 nan 0.000 0.435 371 S N -0.733 115.033 115.700 0.110 0.000 2.603 371 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 371 S C 1.402 176.045 174.600 0.072 0.000 0.972 371 S CA 0.505 58.757 58.200 0.087 0.000 0.935 371 S CB -0.242 62.993 63.200 0.058 0.000 0.769 371 S HN 0.511 nan 8.310 nan 0.000 0.536 372 K N -0.286 120.150 120.400 0.061 0.000 2.358 372 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 372 K C 1.286 177.874 176.600 -0.019 0.000 1.030 372 K CA 0.145 56.437 56.287 0.008 0.000 1.097 372 K CB -0.024 32.462 32.500 -0.023 0.000 0.862 372 K HN 0.474 nan 8.250 nan 0.000 0.534 373 H N 1.881 120.926 119.070 -0.041 0.000 2.290 373 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 373 H C 1.977 177.308 175.328 0.004 0.000 1.087 373 H CA 1.950 57.981 56.048 -0.027 0.000 1.291 373 H CB 0.181 30.028 29.762 0.140 0.000 1.369 373 H HN -0.061 nan 8.280 nan 0.000 0.492 374 M N 0.605 120.156 119.600 -0.082 0.000 2.082 374 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 374 M C 1.910 178.132 176.300 -0.131 0.000 1.069 374 M CA 1.398 56.626 55.300 -0.121 0.000 1.102 374 M CB -1.022 31.584 32.600 0.010 0.000 1.336 374 M HN 0.458 nan 8.290 nan 0.000 0.404 375 N N 0.372 119.020 118.700 -0.085 0.000 2.120 375 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 375 N C 2.016 177.466 175.510 -0.100 0.000 1.024 375 N CA 1.026 54.033 53.050 -0.072 0.000 0.852 375 N CB -0.445 38.015 38.487 -0.045 0.000 1.003 375 N HN 0.354 nan 8.380 nan 0.000 0.424 376 L N 0.655 121.793 121.223 -0.142 0.000 2.012 376 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 376 L C 2.324 179.110 176.870 -0.139 0.000 1.073 376 L CA 0.942 55.691 54.840 -0.151 0.000 0.748 376 L CB -0.263 41.654 42.059 -0.236 0.000 0.891 376 L HN 0.132 nan 8.230 nan 0.000 0.431 377 L N -0.217 120.874 121.223 -0.219 0.000 2.083 377 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 377 L C 2.561 179.375 176.870 -0.094 0.000 1.083 377 L CA 2.002 56.737 54.840 -0.176 0.000 0.752 377 L CB -0.757 41.113 42.059 -0.315 0.000 0.899 377 L HN 0.179 nan 8.230 nan 0.000 0.433 378 A N -0.669 122.095 122.820 -0.092 0.000 1.877 378 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 378 A C 2.005 179.565 177.584 -0.039 0.000 1.186 378 A CA 1.942 53.948 52.037 -0.051 0.000 0.620 378 A CB -0.870 18.104 19.000 -0.044 0.000 0.822 378 A HN 0.534 nan 8.150 nan 0.000 0.443 379 D N -0.543 119.831 120.400 -0.043 0.000 2.178 379 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 379 D C 1.806 178.091 176.300 -0.026 0.000 0.980 379 D CA 1.092 55.073 54.000 -0.032 0.000 0.842 379 D CB -0.335 40.446 40.800 -0.033 0.000 0.948 379 D HN 0.350 nan 8.370 nan 0.000 0.472 380 L N 1.196 122.404 121.223 -0.025 0.000 2.056 380 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 380 L C 1.974 178.834 176.870 -0.018 0.000 1.078 380 L CA 1.695 56.531 54.840 -0.008 0.000 0.749 380 L CB -0.193 41.876 42.059 0.017 0.000 0.901 380 L HN -0.171 nan 8.230 nan 0.000 0.433 381 K N -1.338 119.051 120.400 -0.018 0.000 2.057 381 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 381 K C 1.875 178.461 176.600 -0.022 0.000 1.049 381 K CA 1.866 58.143 56.287 -0.017 0.000 0.931 381 K CB -0.406 32.088 32.500 -0.010 0.000 0.714 381 K HN 0.342 nan 8.250 nan 0.000 0.440 382 T N 1.466 116.007 114.554 -0.022 0.000 2.803 382 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 382 T C 1.655 176.339 174.700 -0.027 0.000 1.052 382 T CA 1.321 63.407 62.100 -0.022 0.000 1.136 382 T CB -0.062 68.794 68.868 -0.020 0.000 0.864 382 T HN 0.264 nan 8.240 nan 0.000 0.467 383 M N 0.534 120.115 119.600 -0.031 0.000 2.388 383 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 383 M C 1.855 178.123 176.300 -0.053 0.000 1.088 383 M CA 0.838 56.115 55.300 -0.040 0.000 1.134 383 M CB 0.036 32.614 32.600 -0.038 0.000 1.384 383 M HN 0.040 nan 8.290 nan 0.000 0.447 384 V N 0.869 120.751 119.914 -0.053 0.000 2.427 384 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 384 V C 0.810 176.870 176.094 -0.057 0.000 1.051 384 V CA 1.274 63.535 62.300 -0.066 0.000 1.048 384 V CB -0.774 31.014 31.823 -0.058 0.000 0.666 384 V HN 0.498 nan 8.190 nan 0.000 0.456 385 E N -0.071 120.102 120.200 -0.044 0.000 2.342 385 E HA 0.323 4.673 4.350 -0.000 0.000 0.257 385 E C 1.059 177.634 176.600 -0.041 0.000 1.150 385 E CA 0.653 57.029 56.400 -0.040 0.000 0.926 385 E CB 0.356 30.038 29.700 -0.030 0.000 1.074 385 E HN 0.382 nan 8.360 nan 0.000 0.449 386 T N -1.593 112.938 114.554 -0.038 0.000 4.386 386 T HA -0.294 4.056 4.350 -0.000 0.000 0.320 386 T C 0.068 174.741 174.700 -0.044 0.000 0.916 386 T CA 1.451 63.529 62.100 -0.037 0.000 2.028 386 T CB -1.433 67.416 68.868 -0.031 0.000 1.935 386 T HN 0.510 nan 8.240 nan 0.000 0.894 387 K N 1.554 121.922 120.400 -0.053 0.000 2.349 387 K HA 0.233 4.553 4.320 -0.000 0.000 0.288 387 K C -0.115 176.449 176.600 -0.060 0.000 1.058 387 K CA -0.289 55.959 56.287 -0.064 0.000 0.953 387 K CB 0.375 32.830 32.500 -0.076 0.000 0.997 387 K HN 0.528 nan 8.250 nan 0.000 0.477 388 K N 3.611 123.974 120.400 -0.061 0.000 2.281 388 K HA 0.276 4.596 4.320 -0.000 0.000 0.272 388 K C -0.826 175.736 176.600 -0.063 0.000 1.048 388 K CA -0.695 55.558 56.287 -0.056 0.000 0.898 388 K CB 1.699 34.169 32.500 -0.050 0.000 1.128 388 K HN 0.253 nan 8.250 nan 0.000 0.460 389 V N 1.981 121.860 119.914 -0.057 0.000 2.715 389 V HA 0.276 4.396 4.120 -0.000 0.000 0.310 389 V C 0.462 176.527 176.094 -0.048 0.000 1.054 389 V CA -0.968 61.297 62.300 -0.058 0.000 0.928 389 V CB 1.921 33.711 31.823 -0.055 0.000 1.007 389 V HN 0.893 nan 8.190 nan 0.000 0.437 390 T N 0.030 114.555 114.554 -0.048 0.000 2.868 390 T HA 0.184 4.534 4.350 -0.000 0.000 0.292 390 T C 1.499 176.179 174.700 -0.033 0.000 1.028 390 T CA 0.187 62.264 62.100 -0.039 0.000 1.059 390 T CB 1.186 70.030 68.868 -0.040 0.000 0.991 390 T HN 0.923 nan 8.240 nan 0.000 0.531 391 S N 1.904 117.588 115.700 -0.028 0.000 2.381 391 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 391 S C 2.250 176.838 174.600 -0.021 0.000 1.052 391 S CA 1.812 59.998 58.200 -0.023 0.000 1.068 391 S CB -1.655 61.533 63.200 -0.020 0.000 0.918 391 S HN 1.077 nan 8.310 nan 0.000 0.448 392 S N 1.402 117.089 115.700 -0.022 0.000 2.370 392 S HA 0.224 4.694 4.470 -0.000 0.000 0.226 392 S C 1.848 176.435 174.600 -0.022 0.000 1.033 392 S CA 1.273 59.461 58.200 -0.021 0.000 1.011 392 S CB -1.077 62.110 63.200 -0.022 0.000 0.852 392 S HN 1.608 nan 8.310 nan 0.000 0.457 393 G N -0.386 108.397 108.800 -0.028 0.000 2.613 393 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.199 393 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.199 393 G C -0.089 174.786 174.900 -0.043 0.000 0.991 393 G CA -0.197 44.886 45.100 -0.029 0.000 0.756 393 G HN 0.550 nan 8.290 nan 0.000 0.515 394 V N 2.732 122.617 119.914 -0.048 0.000 2.686 394 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 394 V C 1.369 177.416 176.094 -0.079 0.000 1.055 394 V CA -0.339 61.923 62.300 -0.063 0.000 1.050 394 V CB 1.426 33.213 31.823 -0.060 0.000 0.984 394 V HN 0.322 nan 8.190 nan 0.000 0.482 395 L N 4.513 125.675 121.223 -0.102 0.000 2.464 395 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 395 L C -0.252 176.545 176.870 -0.120 0.000 1.199 395 L CA -0.127 54.643 54.840 -0.116 0.000 0.818 395 L CB 0.426 42.398 42.059 -0.145 0.000 1.102 395 L HN 0.453 nan 8.230 nan 0.000 0.473 396 L N 4.002 125.161 121.223 -0.108 0.000 2.353 396 L HA 0.419 4.759 4.340 -0.000 0.000 0.270 396 L C -0.836 175.973 176.870 -0.102 0.000 1.003 396 L CA -0.105 54.676 54.840 -0.099 0.000 0.862 396 L CB 1.072 43.088 42.059 -0.072 0.000 1.221 396 L HN 0.409 nan 8.230 nan 0.000 0.430 397 L N 3.768 124.914 121.223 -0.128 0.000 2.301 397 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 397 L C 0.839 177.661 176.870 -0.080 0.000 1.022 397 L CA -0.503 54.270 54.840 -0.112 0.000 0.854 397 L CB 1.195 43.154 42.059 -0.166 0.000 1.226 397 L HN 0.619 nan 8.230 nan 0.000 0.429 398 D N 2.514 122.886 120.400 -0.047 0.000 2.087 398 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 398 D C 0.414 176.717 176.300 0.006 0.000 0.980 398 D CA 0.780 54.767 54.000 -0.022 0.000 0.849 398 D CB -0.141 40.650 40.800 -0.016 0.000 1.001 398 D HN 0.533 nan 8.370 nan 0.000 0.452 399 N N -0.272 118.440 118.700 0.020 0.000 2.413 399 N HA -0.076 4.664 4.740 -0.000 0.000 0.266 399 N C 0.913 176.482 175.510 0.098 0.000 1.238 399 N CA -0.600 52.489 53.050 0.065 0.000 0.972 399 N CB 1.004 39.530 38.487 0.065 0.000 1.210 399 N HN 0.161 nan 8.380 nan 0.000 0.547 400 Y N 1.018 121.333 120.300 0.026 0.000 2.133 400 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 400 Y C 2.789 178.719 175.900 0.051 0.000 1.134 400 Y CA 2.821 60.948 58.100 0.046 0.000 1.133 400 Y CB -0.720 37.763 38.460 0.038 0.000 0.987 400 Y HN 0.699 nan 8.280 nan 0.000 0.502 401 S N -0.516 115.185 115.700 0.003 0.000 2.440 401 S HA -0.221 4.249 4.470 -0.000 0.000 0.240 401 S C 1.544 176.070 174.600 -0.124 0.000 1.014 401 S CA 1.846 59.980 58.200 -0.109 0.000 0.980 401 S CB -0.599 62.628 63.200 0.044 0.000 0.775 401 S HN 0.607 nan 8.310 nan 0.000 0.499 402 D N 1.067 121.422 120.400 -0.075 0.000 2.162 402 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 402 D C 2.447 178.724 176.300 -0.038 0.000 0.964 402 D CA 0.774 54.745 54.000 -0.048 0.000 0.847 402 D CB -0.126 40.655 40.800 -0.031 0.000 0.988 402 D HN 0.398 nan 8.370 nan 0.000 0.480 403 R N 0.030 120.507 120.500 -0.039 0.000 2.075 403 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 403 R C 2.143 178.477 176.300 0.056 0.000 1.126 403 R CA 0.554 56.716 56.100 0.104 0.000 0.963 403 R CB -0.304 30.090 30.300 0.157 0.000 0.858 403 R HN 0.167 nan 8.270 nan 0.000 0.435 404 I N 1.408 121.815 120.570 -0.271 0.000 2.493 404 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 404 I C 2.321 178.351 176.117 -0.146 0.000 1.160 404 I CA 1.414 62.520 61.300 -0.324 0.000 1.445 404 I CB -0.172 37.364 38.000 -0.772 0.000 1.086 404 I HN 0.142 nan 8.210 nan 0.000 0.433 405 Q N -0.553 119.183 119.800 -0.106 0.000 2.123 405 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 405 Q C 2.193 178.213 176.000 0.033 0.000 0.966 405 Q CA 1.764 57.544 55.803 -0.039 0.000 0.845 405 Q CB 0.098 28.816 28.738 -0.034 0.000 0.907 405 Q HN 0.430 nan 8.270 nan 0.000 0.439 406 V N 0.868 120.840 119.914 0.096 0.000 2.358 406 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 406 V C 2.238 178.449 176.094 0.195 0.000 1.047 406 V CA 1.355 63.789 62.300 0.224 0.000 1.035 406 V CB -0.454 31.566 31.823 0.329 0.000 0.658 406 V HN 0.397 nan 8.190 nan 0.000 0.452 407 L N -0.631 120.625 121.223 0.055 0.000 2.083 407 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 407 L C 2.667 179.495 176.870 -0.069 0.000 1.083 407 L CA 1.594 56.371 54.840 -0.105 0.000 0.752 407 L CB -0.547 41.392 42.059 -0.201 0.000 0.899 407 L HN 0.392 nan 8.230 nan 0.000 0.433 408 Q N -0.188 119.590 119.800 -0.037 0.000 1.993 408 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 408 Q C 2.096 178.078 176.000 -0.030 0.000 0.984 408 Q CA 1.571 57.352 55.803 -0.037 0.000 0.837 408 Q CB -0.087 28.628 28.738 -0.039 0.000 0.902 408 Q HN 0.483 nan 8.270 nan 0.000 0.423 409 N N 0.304 119.005 118.700 0.002 0.000 2.223 409 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 409 N C 1.714 177.113 175.510 -0.185 0.000 1.016 409 N CA 1.047 54.103 53.050 0.010 0.000 0.863 409 N CB -0.148 38.413 38.487 0.123 0.000 0.983 409 N HN 0.309 nan 8.380 nan 0.000 0.429 410 M N 0.774 120.233 119.600 -0.234 0.000 2.067 410 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 410 M C 1.818 177.872 176.300 -0.409 0.000 1.069 410 M CA 1.454 56.411 55.300 -0.572 0.000 1.117 410 M CB -0.028 32.397 32.600 -0.291 0.000 1.334 410 M HN -0.148 nan 8.290 nan 0.000 0.407 411 V N -0.047 119.733 119.914 -0.223 0.000 2.594 411 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 411 V C 2.315 178.314 176.094 -0.158 0.000 1.069 411 V CA 2.189 64.377 62.300 -0.187 0.000 1.082 411 V CB -1.370 30.371 31.823 -0.137 0.000 0.680 411 V HN 0.613 nan 8.190 nan 0.000 0.469 412 H N -0.586 118.353 119.070 -0.219 0.000 2.357 412 H HA -0.148 4.408 4.556 -0.000 0.000 0.301 412 H C 2.231 177.429 175.328 -0.217 0.000 1.082 412 H CA 2.133 58.086 56.048 -0.158 0.000 1.342 412 H CB -0.473 29.229 29.762 -0.099 0.000 1.389 412 H HN 0.400 nan 8.280 nan 0.000 0.511 413 C N 0.240 119.271 119.300 -0.448 0.000 2.446 413 C HA 0.049 4.509 4.460 -0.000 0.000 0.277 413 C C 3.091 177.951 174.990 -0.217 0.000 1.275 413 C CA 0.941 59.536 59.018 -0.706 0.000 1.727 413 C CB -1.257 25.610 27.740 -1.454 0.000 2.010 413 C HN 0.779 nan 8.230 nan 0.000 0.486 414 A N 0.371 123.074 122.820 -0.196 0.000 1.902 414 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 414 A C 1.853 179.361 177.584 -0.126 0.000 1.181 414 A CA 2.333 54.332 52.037 -0.065 0.000 0.623 414 A CB -0.736 18.177 19.000 -0.145 0.000 0.818 414 A HN 0.560 nan 8.150 nan 0.000 0.443 415 D N -0.577 119.711 120.400 -0.187 0.000 2.218 415 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 415 D C 0.916 177.221 176.300 0.008 0.000 0.976 415 D CA 0.818 54.743 54.000 -0.125 0.000 0.853 415 D CB -0.094 40.635 40.800 -0.118 0.000 0.939 415 D HN 0.388 nan 8.370 nan 0.000 0.481 416 L N 0.338 121.538 121.223 -0.038 0.000 3.108 416 L HA 0.234 4.574 4.340 -0.000 0.000 0.251 416 L C 1.154 178.144 176.870 0.200 0.000 1.315 416 L CA -0.130 54.743 54.840 0.055 0.000 1.048 416 L CB 0.486 42.486 42.059 -0.099 0.000 1.432 416 L HN -0.016 nan 8.230 nan 0.000 0.543 417 S N -3.243 112.537 115.700 0.134 0.000 2.535 417 S HA 0.015 4.485 4.470 -0.000 0.000 0.214 417 S C 1.176 175.702 174.600 -0.122 0.000 0.980 417 S CA -0.156 58.130 58.200 0.142 0.000 0.907 417 S CB -0.194 63.117 63.200 0.185 0.000 0.790 417 S HN 0.518 nan 8.310 nan 0.000 0.510 418 N N 3.105 121.704 118.700 -0.169 0.000 2.036 418 N HA -0.078 4.662 4.740 -0.000 0.000 0.195 418 N C -1.327 173.926 175.510 -0.428 0.000 1.037 418 N CA 1.626 54.556 53.050 -0.200 0.000 0.855 418 N CB -1.024 37.420 38.487 -0.071 0.000 1.033 418 N HN 0.409 nan 8.380 nan 0.000 0.423 419 P HA -0.087 nan 4.420 nan 0.000 0.228 419 P C 0.934 177.863 177.300 -0.618 0.000 1.151 419 P CA 1.210 63.541 63.100 -1.281 0.000 0.770 419 P CB -0.076 31.222 31.700 -0.670 0.000 0.786 420 T N -5.525 108.780 114.554 -0.415 0.000 3.086 420 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 420 T C 0.841 175.540 174.700 -0.002 0.000 1.074 420 T CA -0.122 61.803 62.100 -0.293 0.000 0.988 420 T CB -0.150 68.357 68.868 -0.601 0.000 0.988 420 T HN -0.149 nan 8.240 nan 0.000 0.530 421 K N 1.927 122.295 120.400 -0.053 0.000 2.148 421 K HA 0.464 4.784 4.320 -0.000 0.000 0.239 421 K C -2.809 173.818 176.600 0.045 0.000 1.018 421 K CA -2.661 53.617 56.287 -0.015 0.000 0.923 421 K CB 0.101 32.536 32.500 -0.109 0.000 1.117 421 K HN 0.016 nan 8.250 nan 0.000 0.477 422 P HA -0.059 nan 4.420 nan 0.000 0.264 422 P C 0.911 178.231 177.300 0.033 0.000 1.183 422 P CA -0.006 63.110 63.100 0.027 0.000 0.763 422 P CB 0.389 32.092 31.700 0.005 0.000 0.807 423 L N 3.885 125.098 121.223 -0.018 0.000 2.064 423 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 423 L C 2.265 179.046 176.870 -0.148 0.000 1.077 423 L CA 1.981 56.757 54.840 -0.107 0.000 0.766 423 L CB -1.028 40.807 42.059 -0.374 0.000 0.890 423 L HN 0.474 nan 8.230 nan 0.000 0.435 424 Q N -0.969 118.749 119.800 -0.137 0.000 2.135 424 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 424 Q C 2.238 178.182 176.000 -0.094 0.000 0.981 424 Q CA 2.106 57.831 55.803 -0.130 0.000 0.856 424 Q CB -0.115 28.577 28.738 -0.076 0.000 0.902 424 Q HN 0.633 nan 8.270 nan 0.000 0.425 425 L N -0.600 120.604 121.223 -0.032 0.000 2.023 425 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 425 L C 2.503 179.499 176.870 0.211 0.000 1.073 425 L CA 1.109 55.964 54.840 0.025 0.000 0.745 425 L CB -0.859 41.226 42.059 0.042 0.000 0.900 425 L HN 0.296 nan 8.230 nan 0.000 0.435 426 Y N 1.737 122.130 120.300 0.156 0.000 2.069 426 Y HA -0.326 4.224 4.550 -0.000 0.000 0.278 426 Y C 2.714 178.755 175.900 0.235 0.000 1.175 426 Y CA 1.631 59.895 58.100 0.273 0.000 1.134 426 Y CB -0.589 37.980 38.460 0.183 0.000 0.965 426 Y HN 0.065 nan 8.280 nan 0.000 0.498 427 R N -0.169 120.353 120.500 0.036 0.000 2.105 427 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 427 R C 2.316 178.588 176.300 -0.048 0.000 1.135 427 R CA 1.810 57.861 56.100 -0.083 0.000 0.967 427 R CB -0.411 29.758 30.300 -0.219 0.000 0.861 427 R HN 0.551 nan 8.270 nan 0.000 0.442 428 Q N -0.571 119.143 119.800 -0.143 0.000 2.084 428 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 428 Q C 1.872 177.766 176.000 -0.178 0.000 0.978 428 Q CA 1.572 57.167 55.803 -0.347 0.000 0.844 428 Q CB -0.146 28.093 28.738 -0.832 0.000 0.898 428 Q HN 0.474 nan 8.270 nan 0.000 0.426 429 W N 0.592 121.980 121.300 0.147 0.000 2.355 429 W HA -0.170 4.490 4.660 -0.000 0.000 0.309 429 W C 2.507 179.099 176.519 0.121 0.000 1.206 429 W CA 1.139 58.634 57.345 0.249 0.000 1.284 429 W CB -0.375 29.293 29.460 0.346 0.000 1.145 429 W HN 0.078 nan 8.180 nan 0.000 0.502 430 T N 0.068 114.794 114.554 0.286 0.000 2.759 430 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 430 T C 1.028 175.696 174.700 -0.052 0.000 1.042 430 T CA 1.814 63.935 62.100 0.036 0.000 1.140 430 T CB -0.495 68.348 68.868 -0.043 0.000 0.864 430 T HN 0.073 nan 8.240 nan 0.000 0.455 431 D N 0.791 121.182 120.400 -0.015 0.000 2.117 431 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 431 D C 2.411 178.665 176.300 -0.076 0.000 0.982 431 D CA 0.919 54.888 54.000 -0.051 0.000 0.828 431 D CB -0.201 40.562 40.800 -0.061 0.000 0.967 431 D HN 0.328 nan 8.370 nan 0.000 0.464 432 R N -0.039 120.453 120.500 -0.014 0.000 2.066 432 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 432 R C 2.297 178.553 176.300 -0.073 0.000 1.131 432 R CA 0.544 56.660 56.100 0.027 0.000 0.955 432 R CB -0.321 30.091 30.300 0.186 0.000 0.851 432 R HN 0.115 nan 8.270 nan 0.000 0.432 433 I N 0.456 120.911 120.570 -0.191 0.000 2.286 433 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 433 I C 1.746 177.282 176.117 -0.968 0.000 1.115 433 I CA 1.527 62.374 61.300 -0.755 0.000 1.392 433 I CB 0.037 37.358 38.000 -1.131 0.000 1.065 433 I HN 0.132 nan 8.210 nan 0.000 0.418 434 M N -0.534 118.653 119.600 -0.688 0.000 2.254 434 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 434 M C 2.174 178.031 176.300 -0.738 0.000 1.066 434 M CA 1.245 56.060 55.300 -0.808 0.000 1.123 434 M CB -1.386 30.871 32.600 -0.572 0.000 1.388 434 M HN 0.355 nan 8.290 nan 0.000 0.425 435 E N 0.358 120.358 120.200 -0.333 0.000 2.204 435 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 435 E C 1.842 178.399 176.600 -0.071 0.000 0.990 435 E CA 1.043 57.384 56.400 -0.099 0.000 0.821 435 E CB 0.196 29.879 29.700 -0.027 0.000 0.750 435 E HN 0.591 nan 8.360 nan 0.000 0.477 436 E N -0.826 119.285 120.200 -0.149 0.000 2.140 436 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 436 E C 1.684 178.332 176.600 0.081 0.000 0.973 436 E CA 0.222 56.608 56.400 -0.024 0.000 0.829 436 E CB 0.035 29.721 29.700 -0.022 0.000 0.781 436 E HN 0.186 nan 8.360 nan 0.000 0.466 437 F N 0.423 120.230 119.950 -0.239 0.000 2.134 437 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 437 F C 1.978 177.719 175.800 -0.098 0.000 1.097 437 F CA 0.827 58.688 58.000 -0.231 0.000 1.264 437 F CB -0.957 37.818 39.000 -0.374 0.000 1.001 437 F HN 0.105 nan 8.300 nan 0.000 0.479 438 F N 0.014 120.048 119.950 0.140 0.000 2.134 438 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 438 F C -0.250 175.553 175.800 0.005 0.000 1.097 438 F CA 0.697 58.719 58.000 0.037 0.000 1.264 438 F CB -2.686 36.313 39.000 -0.003 0.000 1.001 438 F HN 0.011 nan 8.300 nan 0.000 0.479 439 P HA -0.175 nan 4.420 nan 0.000 0.220 439 P C 1.684 179.000 177.300 0.026 0.000 1.148 439 P CA 1.439 64.594 63.100 0.091 0.000 0.803 439 P CB -0.140 31.602 31.700 0.070 0.000 0.782 440 Q N -0.448 119.350 119.800 -0.003 0.000 2.083 440 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 440 Q C 2.169 178.151 176.000 -0.030 0.000 0.969 440 Q CA 1.783 57.496 55.803 -0.150 0.000 0.838 440 Q CB -0.945 27.676 28.738 -0.194 0.000 0.900 440 Q HN 0.146 nan 8.270 nan 0.000 0.436 441 G N 0.650 109.486 108.800 0.061 0.000 2.422 441 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 441 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 441 G C 0.945 175.894 174.900 0.082 0.000 1.146 441 G CA 1.054 46.209 45.100 0.092 0.000 0.769 441 G HN 0.368 nan 8.290 nan 0.000 0.547 442 D N 0.413 120.855 120.400 0.070 0.000 2.097 442 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 442 D C 2.670 179.018 176.300 0.080 0.000 0.984 442 D CA 0.447 54.483 54.000 0.060 0.000 0.826 442 D CB -0.210 40.620 40.800 0.049 0.000 0.973 442 D HN 0.075 nan 8.370 nan 0.000 0.460 443 R N 0.925 121.471 120.500 0.077 0.000 2.103 443 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 443 R C 2.092 178.522 176.300 0.217 0.000 1.142 443 R CA 0.996 57.173 56.100 0.129 0.000 0.960 443 R CB -0.464 29.875 30.300 0.065 0.000 0.858 443 R HN 0.483 nan 8.270 nan 0.000 0.439 444 E N -0.217 120.123 120.200 0.233 0.000 2.107 444 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 444 E C 2.149 178.826 176.600 0.129 0.000 0.982 444 E CA 0.470 57.007 56.400 0.228 0.000 0.809 444 E CB -0.119 29.711 29.700 0.217 0.000 0.756 444 E HN 0.234 nan 8.360 nan 0.000 0.459 445 R N 1.172 121.736 120.500 0.106 0.000 2.075 445 R HA -0.157 4.182 4.340 -0.000 0.000 0.232 445 R C 1.939 178.283 176.300 0.073 0.000 1.126 445 R CA 1.436 57.586 56.100 0.082 0.000 0.963 445 R CB 0.104 30.453 30.300 0.081 0.000 0.858 445 R HN 0.178 nan 8.270 nan 0.000 0.435 446 E N -0.220 120.029 120.200 0.081 0.000 2.031 446 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 446 E C 2.021 178.659 176.600 0.062 0.000 0.994 446 E CA 0.857 57.298 56.400 0.069 0.000 0.800 446 E CB -0.048 29.697 29.700 0.075 0.000 0.752 446 E HN 0.163 nan 8.360 nan 0.000 0.447 447 R N -0.329 120.217 120.500 0.077 0.000 2.249 447 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 447 R C 1.491 177.810 176.300 0.032 0.000 1.121 447 R CA 1.065 57.195 56.100 0.050 0.000 0.997 447 R CB -0.469 29.859 30.300 0.047 0.000 0.867 447 R HN 0.463 nan 8.270 nan 0.000 0.465 448 G N 0.378 109.203 108.800 0.041 0.000 2.159 448 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 448 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 448 G C 0.231 175.147 174.900 0.025 0.000 0.977 448 G CA 0.448 45.566 45.100 0.030 0.000 0.652 448 G HN 0.229 nan 8.290 nan 0.000 0.531 449 M N 0.224 119.843 119.600 0.032 0.000 2.202 449 M HA 0.432 4.912 4.480 -0.000 0.000 0.316 449 M C 0.753 177.075 176.300 0.036 0.000 1.138 449 M CA -0.361 54.952 55.300 0.023 0.000 1.151 449 M CB 0.437 33.050 32.600 0.020 0.000 1.422 449 M HN 0.256 nan 8.290 nan 0.000 0.471 450 E N 1.997 122.212 120.200 0.026 0.000 2.351 450 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 450 E C -0.975 175.652 176.600 0.045 0.000 1.031 450 E CA -0.181 56.236 56.400 0.030 0.000 0.911 450 E CB 0.264 29.975 29.700 0.018 0.000 0.986 450 E HN 0.301 nan 8.360 nan 0.000 0.446 451 I N 4.442 125.043 120.570 0.051 0.000 2.587 451 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 451 I C 0.443 176.587 176.117 0.044 0.000 1.134 451 I CA 0.188 61.525 61.300 0.061 0.000 1.410 451 I CB -0.064 37.975 38.000 0.064 0.000 1.392 451 I HN 0.518 nan 8.210 nan 0.000 0.545 452 S N 8.825 124.548 115.700 0.038 0.000 2.566 452 S HA 0.121 4.591 4.470 -0.000 0.000 0.280 452 S C -1.911 172.679 174.600 -0.016 0.000 1.343 452 S CA -0.599 57.599 58.200 -0.003 0.000 1.036 452 S CB 0.115 63.292 63.200 -0.039 0.000 0.866 452 S HN 0.511 nan 8.310 nan 0.000 0.526 453 P HA 0.068 nan 4.420 nan 0.000 0.269 453 P C 0.495 177.770 177.300 -0.040 0.000 1.209 453 P CA 0.192 63.283 63.100 -0.014 0.000 0.776 453 P CB 0.420 32.111 31.700 -0.015 0.000 0.876 454 M N -0.623 118.999 119.600 0.037 0.000 2.872 454 M HA -0.248 4.232 4.480 -0.000 0.000 0.170 454 M C 0.999 177.389 176.300 0.151 0.000 0.663 454 M CA 1.636 56.989 55.300 0.089 0.000 0.650 454 M CB -2.511 30.108 32.600 0.031 0.000 2.358 454 M HN 0.346 nan 8.290 nan 0.000 0.271 455 C N 0.667 120.000 119.300 0.055 0.000 2.576 455 C HA 0.103 4.563 4.460 -0.000 0.000 0.267 455 C C 0.911 176.090 174.990 0.316 0.000 1.364 455 C CA 0.154 59.259 59.018 0.145 0.000 1.723 455 C CB -1.177 26.547 27.740 -0.026 0.000 1.778 455 C HN 0.429 nan 8.230 nan 0.000 0.572 456 D N 1.257 121.799 120.400 0.237 0.000 2.393 456 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 456 D C 1.383 177.659 176.300 -0.040 0.000 1.192 456 D CA 0.081 54.147 54.000 0.110 0.000 0.882 456 D CB 0.378 41.223 40.800 0.076 0.000 1.038 456 D HN 0.217 nan 8.370 nan 0.000 0.499 457 K N 2.922 123.081 120.400 -0.402 0.000 2.127 457 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 457 K C 0.657 176.817 176.600 -0.734 0.000 1.047 457 K CA 1.283 56.897 56.287 -1.123 0.000 0.927 457 K CB 0.027 31.906 32.500 -1.034 0.000 0.716 457 K HN 0.598 nan 8.250 nan 0.000 0.450 458 H N -0.825 118.123 119.070 -0.203 0.000 2.539 458 H HA 0.147 4.703 4.556 -0.000 0.000 0.269 458 H C 0.313 175.607 175.328 -0.057 0.000 0.980 458 H CA 0.349 56.327 56.048 -0.118 0.000 1.152 458 H CB 0.414 30.132 29.762 -0.074 0.000 1.407 458 H HN 0.238 nan 8.280 nan 0.000 0.564 459 N N 0.384 119.109 118.700 0.042 0.000 2.475 459 N HA 0.214 4.953 4.740 -0.000 0.000 0.272 459 N C -0.444 175.118 175.510 0.086 0.000 1.482 459 N CA 0.015 53.105 53.050 0.066 0.000 0.863 459 N CB 1.446 39.977 38.487 0.072 0.000 1.400 459 N HN 0.092 nan 8.380 nan 0.000 0.489 460 A N 0.253 123.135 122.820 0.104 0.000 2.293 460 A HA 0.666 4.986 4.320 -0.000 0.000 0.302 460 A C 0.279 177.950 177.584 0.144 0.000 1.119 460 A CA -0.186 51.963 52.037 0.186 0.000 0.823 460 A CB 0.636 19.876 19.000 0.399 0.000 1.097 460 A HN 0.072 nan 8.150 nan 0.000 0.491 461 S N 1.642 117.423 115.700 0.135 0.000 2.062 461 S HA 0.223 4.693 4.470 -0.000 0.000 0.163 461 S C 1.156 175.821 174.600 0.107 0.000 1.612 461 S CA -0.485 57.780 58.200 0.108 0.000 1.251 461 S CB 0.516 63.769 63.200 0.089 0.000 1.174 461 S HN 0.535 nan 8.310 nan 0.000 0.428 462 V N 1.668 121.656 119.914 0.123 0.000 2.277 462 V HA -0.334 3.786 4.120 -0.000 0.000 0.255 462 V C 2.340 178.468 176.094 0.055 0.000 1.074 462 V CA 2.216 64.568 62.300 0.087 0.000 1.058 462 V CB -0.623 31.271 31.823 0.118 0.000 0.656 462 V HN 0.524 nan 8.190 nan 0.000 0.449 463 E N 0.040 120.318 120.200 0.130 0.000 2.031 463 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 463 E C 2.220 178.882 176.600 0.104 0.000 0.994 463 E CA 1.350 57.865 56.400 0.192 0.000 0.800 463 E CB -0.360 29.457 29.700 0.195 0.000 0.752 463 E HN 0.593 nan 8.360 nan 0.000 0.447 464 K N 0.306 120.762 120.400 0.093 0.000 2.063 464 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 464 K C 2.370 179.027 176.600 0.095 0.000 1.048 464 K CA 1.422 57.764 56.287 0.092 0.000 0.928 464 K CB -0.220 32.335 32.500 0.091 0.000 0.713 464 K HN -0.039 nan 8.250 nan 0.000 0.442 465 S N 1.028 116.777 115.700 0.081 0.000 2.370 465 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 465 S C 1.924 176.581 174.600 0.094 0.000 1.033 465 S CA 1.189 59.444 58.200 0.092 0.000 1.011 465 S CB -0.158 63.079 63.200 0.061 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.623 120.412 119.800 -0.019 0.000 2.079 466 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 466 Q C 2.465 178.530 176.000 0.108 0.000 0.974 466 Q CA 0.966 56.750 55.803 -0.031 0.000 0.840 466 Q CB -0.884 27.510 28.738 -0.575 0.000 0.898 466 Q HN 0.456 nan 8.270 nan 0.000 0.430 467 V N 0.368 120.332 119.914 0.082 0.000 2.343 467 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 467 V C 2.289 178.393 176.094 0.017 0.000 1.051 467 V CA 1.933 64.283 62.300 0.084 0.000 1.036 467 V CB -1.210 30.662 31.823 0.082 0.000 0.654 467 V HN 0.425 nan 8.190 nan 0.000 0.451 468 G N -0.832 108.016 108.800 0.080 0.000 2.404 468 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 468 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 468 G C 1.533 176.516 174.900 0.139 0.000 1.174 468 G CA 0.847 45.996 45.100 0.083 0.000 0.780 468 G HN 0.443 nan 8.290 nan 0.000 0.537 469 F N 1.684 121.685 119.950 0.085 0.000 2.120 469 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 469 F C 2.410 178.241 175.800 0.051 0.000 1.095 469 F CA 1.070 59.125 58.000 0.092 0.000 1.249 469 F CB -0.232 38.806 39.000 0.063 0.000 0.995 469 F HN 0.120 nan 8.300 nan 0.000 0.480 470 I N -0.237 120.304 120.570 -0.049 0.000 2.286 470 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 470 I C 2.018 178.064 176.117 -0.118 0.000 1.104 470 I CA 1.354 62.580 61.300 -0.123 0.000 1.397 470 I CB -0.603 37.412 38.000 0.025 0.000 1.072 470 I HN 0.023 nan 8.210 nan 0.000 0.417 471 D N 0.358 120.616 120.400 -0.237 0.000 2.117 471 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 471 D C 2.002 178.088 176.300 -0.357 0.000 0.982 471 D CA 1.714 55.477 54.000 -0.395 0.000 0.828 471 D CB -0.183 40.191 40.800 -0.710 0.000 0.967 471 D HN 0.368 nan 8.370 nan 0.000 0.464 472 Y N -0.389 119.942 120.300 0.051 0.000 2.476 472 Y HA 0.108 4.658 4.550 -0.000 0.000 0.283 472 Y C 2.022 177.953 175.900 0.051 0.000 1.109 472 Y CA 0.114 58.254 58.100 0.066 0.000 1.246 472 Y CB 0.252 38.762 38.460 0.082 0.000 1.068 472 Y HN -0.055 nan 8.280 nan 0.000 0.552 473 I N -1.988 118.599 120.570 0.029 0.000 3.632 473 I HA 0.001 4.171 4.170 -0.000 0.000 0.246 473 I C 2.098 178.118 176.117 -0.162 0.000 1.125 473 I CA 0.440 61.660 61.300 -0.134 0.000 1.519 473 I CB -1.153 36.623 38.000 -0.373 0.000 1.555 473 I HN -0.107 nan 8.210 nan 0.000 0.452 474 V N 1.826 121.507 119.914 -0.389 0.000 2.255 474 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 474 V C 2.635 178.787 176.094 0.098 0.000 1.051 474 V CA 2.343 64.538 62.300 -0.174 0.000 1.018 474 V CB -1.160 30.463 31.823 -0.333 0.000 0.641 474 V HN 0.488 nan 8.190 nan 0.000 0.445 475 H N 0.933 120.002 119.070 -0.002 0.000 2.321 475 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 475 H C 0.114 175.513 175.328 0.118 0.000 1.087 475 H CA 2.284 58.376 56.048 0.073 0.000 1.319 475 H CB -1.066 28.704 29.762 0.014 0.000 1.379 475 H HN 0.316 nan 8.280 nan 0.000 0.501 476 P HA -0.159 nan 4.420 nan 0.000 0.216 476 P C 1.933 179.315 177.300 0.136 0.000 1.153 476 P CA 1.056 64.277 63.100 0.201 0.000 0.858 476 P CB -0.166 31.660 31.700 0.210 0.000 0.789 477 L N -1.826 119.483 121.223 0.143 0.000 2.005 477 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 477 L C 2.086 178.948 176.870 -0.013 0.000 1.072 477 L CA 1.760 56.645 54.840 0.074 0.000 0.744 477 L CB -1.472 40.631 42.059 0.074 0.000 0.895 477 L HN -0.059 nan 8.230 nan 0.000 0.433 478 W N 0.491 121.779 121.300 -0.020 0.000 2.374 478 W HA -0.138 4.522 4.660 -0.000 0.000 0.288 478 W C 2.654 179.152 176.519 -0.034 0.000 1.218 478 W CA 1.501 58.832 57.345 -0.024 0.000 1.245 478 W CB -0.096 29.290 29.460 -0.125 0.000 1.126 478 W HN 0.356 nan 8.180 nan 0.000 0.545 479 E N -0.339 119.893 120.200 0.053 0.000 2.051 479 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 479 E C 1.861 178.503 176.600 0.071 0.000 0.991 479 E CA 2.065 58.461 56.400 -0.006 0.000 0.799 479 E CB -0.203 29.471 29.700 -0.045 0.000 0.748 479 E HN 0.074 nan 8.360 nan 0.000 0.449 480 T N 0.806 115.405 114.554 0.075 0.000 2.746 480 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 480 T C 1.257 175.992 174.700 0.058 0.000 1.039 480 T CA 1.158 63.292 62.100 0.056 0.000 1.142 480 T CB -0.484 68.414 68.868 0.050 0.000 0.866 480 T HN 0.443 nan 8.240 nan 0.000 0.444 481 W N 2.137 123.385 121.300 -0.086 0.000 2.358 481 W HA -0.077 4.583 4.660 -0.000 0.000 0.303 481 W C 2.439 178.941 176.519 -0.028 0.000 1.208 481 W CA 1.141 58.417 57.345 -0.115 0.000 1.274 481 W CB -0.485 28.792 29.460 -0.306 0.000 1.138 481 W HN 0.300 nan 8.180 nan 0.000 0.515 482 A N 0.569 123.471 122.820 0.137 0.000 1.972 482 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 482 A C 1.579 179.155 177.584 -0.014 0.000 1.169 482 A CA 2.239 54.316 52.037 0.068 0.000 0.635 482 A CB -0.978 18.096 19.000 0.124 0.000 0.810 482 A HN 0.285 nan 8.150 nan 0.000 0.446 483 D N -0.729 119.664 120.400 -0.012 0.000 2.084 483 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 483 D C 1.831 178.075 176.300 -0.092 0.000 0.985 483 D CA 1.146 55.139 54.000 -0.010 0.000 0.826 483 D CB -0.248 40.538 40.800 -0.023 0.000 0.978 483 D HN 0.296 nan 8.370 nan 0.000 0.456 484 L N 0.428 121.520 121.223 -0.218 0.000 2.043 484 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 484 L C 1.683 178.349 176.870 -0.341 0.000 1.075 484 L CA 1.397 56.051 54.840 -0.311 0.000 0.752 484 L CB -0.223 41.548 42.059 -0.479 0.000 0.891 484 L HN 0.132 nan 8.230 nan 0.000 0.432 485 V N -3.203 116.442 119.914 -0.448 0.000 3.249 485 V HA 0.174 4.294 4.120 -0.000 0.000 0.338 485 V C 0.955 176.953 176.094 -0.161 0.000 1.363 485 V CA -0.663 61.437 62.300 -0.334 0.000 1.205 485 V CB -1.518 30.040 31.823 -0.441 0.000 1.164 485 V HN 0.381 nan 8.190 nan 0.000 0.458 486 H N 4.498 123.464 119.070 -0.174 0.000 3.195 486 H HA 0.084 4.640 4.556 -0.000 0.000 0.302 486 H C -1.918 173.361 175.328 -0.081 0.000 0.950 486 H CA 0.224 56.209 56.048 -0.105 0.000 1.398 486 H CB 1.615 31.325 29.762 -0.087 0.000 1.377 486 H HN 0.400 nan 8.280 nan 0.000 0.572 487 P HA 0.145 nan 4.420 nan 0.000 0.285 487 P C -0.037 177.076 177.300 -0.312 0.000 1.758 487 P CA -0.353 62.298 63.100 -0.749 0.000 1.278 487 P CB 0.462 31.559 31.700 -1.005 0.000 1.620 488 D N 1.340 121.623 120.400 -0.194 0.000 2.221 488 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 488 D C 1.582 177.821 176.300 -0.101 0.000 0.982 488 D CA 1.261 55.191 54.000 -0.118 0.000 0.857 488 D CB -0.137 40.620 40.800 -0.072 0.000 0.934 488 D HN 0.278 nan 8.370 nan 0.000 0.475 489 A N 0.225 122.998 122.820 -0.078 0.000 2.345 489 A HA 0.033 4.353 4.320 -0.000 0.000 0.225 489 A C 1.865 179.403 177.584 -0.077 0.000 1.243 489 A CA -0.005 52.018 52.037 -0.024 0.000 0.875 489 A CB 0.126 19.245 19.000 0.198 0.000 0.929 489 A HN -0.065 nan 8.150 nan 0.000 0.502 490 Q N 1.077 120.806 119.800 -0.118 0.000 2.096 490 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 490 Q C 1.183 177.126 176.000 -0.096 0.000 0.982 490 Q CA 2.334 58.075 55.803 -0.104 0.000 0.850 490 Q CB -0.224 28.436 28.738 -0.131 0.000 0.901 490 Q HN 0.623 nan 8.270 nan 0.000 0.422 491 D N -0.592 119.736 120.400 -0.119 0.000 2.117 491 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 491 D C 1.938 178.141 176.300 -0.161 0.000 0.982 491 D CA 1.220 55.151 54.000 -0.115 0.000 0.828 491 D CB -0.122 40.611 40.800 -0.112 0.000 0.967 491 D HN 0.361 nan 8.370 nan 0.000 0.464 492 I N 0.885 121.292 120.570 -0.272 0.000 2.208 492 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 492 I C 2.637 178.572 176.117 -0.303 0.000 1.097 492 I CA 0.642 61.697 61.300 -0.409 0.000 1.363 492 I CB -0.197 37.374 38.000 -0.716 0.000 1.051 492 I HN 0.015 nan 8.210 nan 0.000 0.413 493 L N 0.517 121.627 121.223 -0.188 0.000 2.046 493 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 493 L C 2.256 179.093 176.870 -0.056 0.000 1.077 493 L CA 1.640 56.413 54.840 -0.111 0.000 0.747 493 L CB -0.495 41.543 42.059 -0.035 0.000 0.896 493 L HN 0.308 nan 8.230 nan 0.000 0.432 494 D N -0.816 119.558 120.400 -0.044 0.000 2.104 494 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 494 D C 2.036 178.335 176.300 -0.001 0.000 0.994 494 D CA 1.884 55.881 54.000 -0.005 0.000 0.830 494 D CB -0.311 40.483 40.800 -0.010 0.000 0.959 494 D HN 0.310 nan 8.370 nan 0.000 0.452 495 T N 1.573 116.106 114.554 -0.035 0.000 2.720 495 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 495 T C 1.955 176.651 174.700 -0.006 0.000 1.037 495 T CA 0.687 62.779 62.100 -0.015 0.000 1.144 495 T CB -0.406 68.447 68.868 -0.026 0.000 0.864 495 T HN 0.036 nan 8.240 nan 0.000 0.444 496 L N 1.592 122.774 121.223 -0.067 0.000 2.012 496 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 496 L C 2.274 179.189 176.870 0.074 0.000 1.073 496 L CA 1.856 56.662 54.840 -0.057 0.000 0.748 496 L CB -0.720 41.252 42.059 -0.145 0.000 0.891 496 L HN 0.292 nan 8.230 nan 0.000 0.431 497 E N -0.793 119.468 120.200 0.102 0.000 2.150 497 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 497 E C 1.744 178.418 176.600 0.123 0.000 0.985 497 E CA 1.127 57.607 56.400 0.133 0.000 0.814 497 E CB -0.184 29.595 29.700 0.131 0.000 0.752 497 E HN 0.577 nan 8.360 nan 0.000 0.466 498 D N 0.763 121.230 120.400 0.111 0.000 2.097 498 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 498 D C 1.673 178.094 176.300 0.201 0.000 0.984 498 D CA 0.744 54.821 54.000 0.128 0.000 0.826 498 D CB -0.328 40.529 40.800 0.094 0.000 0.973 498 D HN 0.073 nan 8.370 nan 0.000 0.460 499 N N 0.904 119.736 118.700 0.219 0.000 2.205 499 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 499 N C 1.775 177.576 175.510 0.486 0.000 1.015 499 N CA 0.436 53.707 53.050 0.369 0.000 0.862 499 N CB -0.206 38.545 38.487 0.440 0.000 0.986 499 N HN 0.274 nan 8.380 nan 0.000 0.429 500 R N 1.215 121.921 120.500 0.343 0.000 2.081 500 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 500 R C 1.259 177.723 176.300 0.274 0.000 1.131 500 R CA 1.108 57.392 56.100 0.308 0.000 0.960 500 R CB 0.140 30.544 30.300 0.173 0.000 0.856 500 R HN 0.064 nan 8.270 nan 0.000 0.436 501 E N -0.213 120.117 120.200 0.218 0.000 2.106 501 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 501 E C 1.437 178.142 176.600 0.174 0.000 0.984 501 E CA 0.971 57.466 56.400 0.159 0.000 0.806 501 E CB -0.451 29.322 29.700 0.123 0.000 0.750 501 E HN 0.466 nan 8.360 nan 0.000 0.458 502 W N 0.635 121.971 121.300 0.060 0.000 2.354 502 W HA -0.255 4.405 4.660 -0.000 0.000 0.315 502 W C 2.029 178.517 176.519 -0.052 0.000 1.206 502 W CA 1.614 58.946 57.345 -0.021 0.000 1.290 502 W CB -0.671 28.745 29.460 -0.073 0.000 1.152 502 W HN 0.054 nan 8.180 nan 0.000 0.489 503 Y N 0.682 121.168 120.300 0.311 0.000 2.224 503 Y HA -0.301 4.249 4.550 -0.000 0.000 0.289 503 Y C 2.673 178.547 175.900 -0.043 0.000 1.146 503 Y CA 2.302 60.469 58.100 0.112 0.000 1.182 503 Y CB -1.187 37.413 38.460 0.234 0.000 0.983 503 Y HN 0.101 nan 8.280 nan 0.000 0.524 504 Q N 0.003 119.893 119.800 0.151 0.000 2.061 504 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 504 Q C 2.263 178.241 176.000 -0.036 0.000 0.984 504 Q CA 2.493 58.334 55.803 0.063 0.000 0.846 504 Q CB -0.482 28.294 28.738 0.064 0.000 0.902 504 Q HN 0.314 nan 8.270 nan 0.000 0.421 505 S N -0.458 115.172 115.700 -0.116 0.000 2.383 505 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 505 S C 1.852 176.305 174.600 -0.245 0.000 1.030 505 S CA 1.540 59.630 58.200 -0.182 0.000 1.002 505 S CB -0.589 62.465 63.200 -0.244 0.000 0.829 505 S HN 0.554 nan 8.310 nan 0.000 0.467 506 T N 2.093 116.420 114.554 -0.379 0.000 3.007 506 T HA 0.132 4.482 4.350 -0.000 0.000 0.270 506 T C 0.697 175.303 174.700 -0.157 0.000 1.107 506 T CA 0.379 62.254 62.100 -0.374 0.000 1.118 506 T CB -0.427 68.080 68.868 -0.602 0.000 0.889 506 T HN 0.346 nan 8.240 nan 0.000 0.506 507 I N 3.088 123.610 120.570 -0.080 0.000 2.664 507 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 507 I C -2.176 173.925 176.117 -0.028 0.000 1.154 507 I CA -1.999 59.291 61.300 -0.017 0.000 1.402 507 I CB 0.202 38.210 38.000 0.014 0.000 1.395 507 I HN -0.101 nan 8.210 nan 0.000 0.545 508 P HA -0.087 nan 4.420 nan 0.000 0.261 508 P C -0.713 176.582 177.300 -0.009 0.000 1.173 508 P CA 0.173 63.264 63.100 -0.016 0.000 0.760 508 P CB 0.313 32.012 31.700 -0.002 0.000 0.783 509 Q N 2.110 121.901 119.800 -0.015 0.000 2.834 509 Q HA 0.332 4.672 4.340 -0.000 0.000 0.271 509 Q C -0.132 175.865 176.000 -0.005 0.000 1.196 509 Q CA -0.044 55.754 55.803 -0.009 0.000 1.063 509 Q CB 0.315 29.045 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 0.002 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517