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_I 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 68.864 68.868 -0.006 0.000 0.612 184 E N 2.773 122.967 120.200 -0.010 0.000 2.004 184 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 184 E C 1.883 178.476 176.600 -0.012 0.000 0.985 184 E CA 2.167 58.560 56.400 -0.011 0.000 0.832 184 E CB -0.172 29.521 29.700 -0.012 0.000 0.787 184 E HN 0.615 nan 8.360 nan 0.000 0.466 185 Q N 0.559 120.351 119.800 -0.015 0.000 2.472 185 Q HA 0.086 4.426 4.340 -0.000 0.000 0.208 185 Q C 1.556 177.547 176.000 -0.015 0.000 0.958 185 Q CA 1.073 56.866 55.803 -0.017 0.000 0.932 185 Q CB -0.271 28.454 28.738 -0.021 0.000 1.007 185 Q HN 0.477 nan 8.270 nan 0.000 0.508 186 E N 0.872 121.065 120.200 -0.013 0.000 2.333 186 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 186 E C 0.771 177.367 176.600 -0.006 0.000 1.007 186 E CA 0.903 57.297 56.400 -0.010 0.000 0.845 186 E CB 0.090 29.784 29.700 -0.010 0.000 0.766 186 E HN 0.476 nan 8.360 nan 0.000 0.507 187 D N -0.187 120.209 120.400 -0.006 0.000 2.183 187 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 187 D C 2.042 178.339 176.300 -0.004 0.000 0.962 187 D CA 0.656 54.654 54.000 -0.003 0.000 0.849 187 D CB 0.172 40.970 40.800 -0.004 0.000 0.978 187 D HN 0.066 nan 8.370 nan 0.000 0.488 188 V N 1.685 121.594 119.914 -0.010 0.000 2.358 188 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 188 V C 2.590 178.677 176.094 -0.011 0.000 1.047 188 V CA 0.974 63.266 62.300 -0.013 0.000 1.035 188 V CB -0.549 31.261 31.823 -0.022 0.000 0.658 188 V HN 0.089 nan 8.190 nan 0.000 0.452 189 L N 1.130 122.346 121.223 -0.011 0.000 1.989 189 L HA -0.141 4.198 4.340 -0.000 0.000 0.211 189 L C 2.487 179.358 176.870 0.001 0.000 1.071 189 L CA 2.426 57.261 54.840 -0.008 0.000 0.749 189 L CB -0.742 41.311 42.059 -0.009 0.000 0.890 189 L HN 0.215 nan 8.230 nan 0.000 0.431 190 A N -0.800 122.023 122.820 0.005 0.000 2.019 190 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 190 A C 2.444 180.036 177.584 0.013 0.000 1.164 190 A CA 1.956 54.000 52.037 0.013 0.000 0.644 190 A CB -0.652 18.356 19.000 0.013 0.000 0.805 190 A HN 0.555 nan 8.150 nan 0.000 0.449 191 K N -0.600 119.805 120.400 0.008 0.000 2.167 191 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 191 K C 1.634 178.242 176.600 0.014 0.000 1.052 191 K CA 1.104 57.397 56.287 0.010 0.000 0.956 191 K CB -0.051 32.452 32.500 0.005 0.000 0.735 191 K HN 0.374 nan 8.250 nan 0.000 0.451 192 E N 1.123 121.329 120.200 0.010 0.000 2.047 192 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 192 E C 2.002 178.615 176.600 0.022 0.000 0.987 192 E CA 0.851 57.260 56.400 0.016 0.000 0.799 192 E CB -0.192 29.513 29.700 0.008 0.000 0.752 192 E HN 0.349 nan 8.360 nan 0.000 0.449 193 L N 1.288 122.523 121.223 0.018 0.000 2.549 193 L HA -0.137 4.203 4.340 -0.000 0.000 0.230 193 L C 1.961 178.849 176.870 0.029 0.000 1.162 193 L CA 0.658 55.511 54.840 0.021 0.000 0.834 193 L CB -0.375 41.696 42.059 0.020 0.000 0.947 193 L HN 0.098 nan 8.230 nan 0.000 0.452 194 E N -0.155 120.063 120.200 0.030 0.000 2.347 194 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 194 E C 0.554 177.182 176.600 0.046 0.000 1.008 194 E CA 0.584 57.005 56.400 0.036 0.000 0.852 194 E CB 0.079 29.797 29.700 0.030 0.000 0.783 194 E HN 0.510 nan 8.360 nan 0.000 0.505 195 D N 0.708 121.136 120.400 0.047 0.000 2.395 195 D HA -0.012 4.627 4.640 -0.000 0.000 0.226 195 D C 1.417 177.760 176.300 0.071 0.000 1.146 195 D CA 0.048 54.083 54.000 0.058 0.000 0.830 195 D CB 0.818 41.650 40.800 0.053 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.284 121.241 119.914 0.073 0.000 2.568 196 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 196 V C 1.189 177.402 176.094 0.199 0.000 1.072 196 V CA 1.608 63.963 62.300 0.092 0.000 1.084 196 V CB -0.152 31.699 31.823 0.045 0.000 0.676 196 V HN 0.170 nan 8.190 nan 0.000 0.469 197 N N -0.101 118.710 118.700 0.185 0.000 2.336 197 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 197 N C 0.275 175.871 175.510 0.143 0.000 1.113 197 N CA 0.263 53.424 53.050 0.185 0.000 0.858 197 N CB 0.180 38.750 38.487 0.138 0.000 0.970 197 N HN 0.558 nan 8.380 nan 0.000 0.471 198 K N -0.302 120.182 120.400 0.140 0.000 2.110 198 K HA 0.109 4.429 4.320 -0.000 0.000 0.263 198 K C 0.520 177.243 176.600 0.205 0.000 0.975 198 K CA -0.773 55.606 56.287 0.153 0.000 0.895 198 K CB 1.828 34.394 32.500 0.110 0.000 1.060 198 K HN 0.037 nan 8.250 nan 0.000 0.448 199 W N 2.632 123.934 121.300 0.003 0.000 2.311 199 W HA -0.149 4.511 4.660 -0.000 0.000 0.326 199 W C 1.098 177.607 176.519 -0.016 0.000 1.239 199 W CA 1.875 59.212 57.345 -0.014 0.000 1.258 199 W CB 0.005 29.442 29.460 -0.038 0.000 1.165 199 W HN 0.810 nan 8.180 nan 0.000 0.466 200 G N 1.589 110.423 108.800 0.057 0.000 3.340 200 G HA2 0.093 4.053 3.960 -0.000 0.000 0.240 200 G HA3 0.093 4.053 3.960 -0.000 0.000 0.240 200 G C -0.063 174.790 174.900 -0.078 0.000 1.327 200 G CA -0.492 44.560 45.100 -0.080 0.000 1.170 200 G HN 0.126 nan 8.290 nan 0.000 0.520 201 L N 0.753 121.929 121.223 -0.079 0.000 2.593 201 L HA -0.017 4.323 4.340 -0.000 0.000 0.287 201 L C 0.456 177.294 176.870 -0.053 0.000 1.243 201 L CA -0.025 54.793 54.840 -0.037 0.000 0.890 201 L CB 0.206 42.239 42.059 -0.043 0.000 1.134 201 L HN 0.255 nan 8.230 nan 0.000 0.502 202 H N 5.230 124.278 119.070 -0.037 0.000 2.982 202 H HA 0.066 4.622 4.556 -0.000 0.000 0.261 202 H C 0.925 176.212 175.328 -0.068 0.000 1.603 202 H CA 0.510 56.540 56.048 -0.030 0.000 1.398 202 H CB 0.725 30.487 29.762 0.000 0.000 1.693 202 H HN 0.735 nan 8.280 nan 0.000 0.535 203 V N 5.215 125.092 119.914 -0.061 0.000 2.490 203 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 203 V C 1.445 177.471 176.094 -0.113 0.000 1.061 203 V CA 1.671 63.883 62.300 -0.146 0.000 1.064 203 V CB -0.590 31.054 31.823 -0.300 0.000 0.670 203 V HN 0.478 nan 8.190 nan 0.000 0.461 204 F N 0.478 120.492 119.950 0.108 0.000 2.171 204 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 204 F C 2.599 178.409 175.800 0.016 0.000 1.090 204 F CA 2.072 60.092 58.000 0.032 0.000 1.293 204 F CB -0.605 38.416 39.000 0.036 0.000 1.013 204 F HN 0.067 nan 8.300 nan 0.000 0.486 205 R N 0.649 121.264 120.500 0.192 0.000 2.066 205 R HA -0.097 4.242 4.340 -0.000 0.000 0.232 205 R C 2.254 178.546 176.300 -0.014 0.000 1.131 205 R CA 1.381 57.436 56.100 -0.075 0.000 0.955 205 R CB -0.474 29.652 30.300 -0.291 0.000 0.851 205 R HN 0.235 nan 8.270 nan 0.000 0.432 206 I N 0.738 121.317 120.570 0.016 0.000 2.335 206 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 206 I C 2.433 178.539 176.117 -0.017 0.000 1.129 206 I CA 1.188 62.484 61.300 -0.007 0.000 1.402 206 I CB -0.389 37.605 38.000 -0.010 0.000 1.069 206 I HN 0.315 nan 8.210 nan 0.000 0.424 207 A N 0.622 123.435 122.820 -0.011 0.000 1.902 207 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 207 A C 2.227 179.804 177.584 -0.011 0.000 1.181 207 A CA 1.682 53.708 52.037 -0.018 0.000 0.623 207 A CB -0.463 18.535 19.000 -0.003 0.000 0.818 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 E N -0.074 120.123 120.200 -0.004 0.000 2.028 208 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 208 E C 1.829 178.415 176.600 -0.023 0.000 0.984 208 E CA 1.019 57.409 56.400 -0.016 0.000 0.800 208 E CB -0.339 29.346 29.700 -0.025 0.000 0.758 208 E HN 0.577 nan 8.360 nan 0.000 0.448 209 L N 1.322 122.529 121.223 -0.027 0.000 2.447 209 L HA -0.131 4.208 4.340 -0.000 0.000 0.225 209 L C 2.115 178.971 176.870 -0.023 0.000 1.148 209 L CA 0.951 55.774 54.840 -0.027 0.000 0.808 209 L CB -0.428 41.614 42.059 -0.029 0.000 0.928 209 L HN 0.160 nan 8.230 nan 0.000 0.448 210 S N -1.525 114.161 115.700 -0.023 0.000 2.578 210 S HA 0.283 4.753 4.470 -0.000 0.000 0.231 210 S C 1.258 175.843 174.600 -0.025 0.000 0.994 210 S CA 0.157 58.342 58.200 -0.025 0.000 0.956 210 S CB 0.700 63.883 63.200 -0.028 0.000 0.870 210 S HN 0.429 nan 8.310 nan 0.000 0.494 211 G N 2.239 111.026 108.800 -0.023 0.000 2.295 211 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 211 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 211 G C 0.180 175.068 174.900 -0.020 0.000 1.055 211 G CA 0.142 45.230 45.100 -0.021 0.000 0.922 211 G HN 1.150 nan 8.290 nan 0.000 0.503 212 N N -1.473 117.215 118.700 -0.020 0.000 2.746 212 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 212 N C 0.686 176.179 175.510 -0.029 0.000 1.055 212 N CA 1.426 54.464 53.050 -0.020 0.000 0.699 212 N CB -0.322 38.159 38.487 -0.011 0.000 0.919 212 N HN 0.641 nan 8.380 nan 0.000 0.548 213 R N -0.237 120.241 120.500 -0.037 0.000 2.688 213 R HA 0.230 4.570 4.340 -0.000 0.000 0.396 213 R C -1.860 174.408 176.300 -0.054 0.000 1.081 213 R CA -0.703 55.370 56.100 -0.044 0.000 1.093 213 R CB 0.682 30.958 30.300 -0.040 0.000 1.338 213 R HN 0.350 nan 8.270 nan 0.000 0.613 214 P HA -0.165 nan 4.420 nan 0.000 0.217 214 P C 1.410 178.657 177.300 -0.088 0.000 1.150 214 P CA 0.648 63.702 63.100 -0.078 0.000 0.832 214 P CB 0.446 32.085 31.700 -0.101 0.000 0.787 215 L N 0.310 121.465 121.223 -0.114 0.000 1.994 215 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 215 L C 2.369 179.198 176.870 -0.067 0.000 1.071 215 L CA 2.415 57.183 54.840 -0.119 0.000 0.745 215 L CB -1.795 40.160 42.059 -0.173 0.000 0.892 215 L HN -0.073 nan 8.230 nan 0.000 0.431 216 T N -0.942 113.577 114.554 -0.059 0.000 2.684 216 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 216 T C 1.965 176.659 174.700 -0.010 0.000 1.036 216 T CA 1.833 63.908 62.100 -0.041 0.000 1.148 216 T CB -0.536 68.301 68.868 -0.052 0.000 0.863 216 T HN 0.204 nan 8.240 nan 0.000 0.436 217 V N 1.332 121.237 119.914 -0.015 0.000 2.261 217 V HA -0.145 3.974 4.120 -0.000 0.000 0.246 217 V C 2.426 178.543 176.094 0.039 0.000 1.047 217 V CA 1.625 63.934 62.300 0.014 0.000 1.015 217 V CB -0.617 31.202 31.823 -0.007 0.000 0.642 217 V HN 0.473 nan 8.190 nan 0.000 0.446 218 I N -1.069 119.500 120.570 -0.002 0.000 2.252 218 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 218 I C 2.591 178.712 176.117 0.006 0.000 1.102 218 I CA 1.277 62.569 61.300 -0.014 0.000 1.385 218 I CB -0.353 37.618 38.000 -0.048 0.000 1.064 218 I HN 0.266 nan 8.210 nan 0.000 0.414 219 M N -0.136 119.478 119.600 0.022 0.000 2.086 219 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 219 M C 2.479 178.833 176.300 0.091 0.000 1.067 219 M CA 1.844 57.186 55.300 0.070 0.000 1.116 219 M CB -1.507 31.096 32.600 0.005 0.000 1.348 219 M HN 0.376 nan 8.290 nan 0.000 0.407 220 H N 0.303 119.345 119.070 -0.046 0.000 2.290 220 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 220 H C 1.707 177.069 175.328 0.057 0.000 1.087 220 H CA 2.607 58.636 56.048 -0.032 0.000 1.291 220 H CB 0.045 29.779 29.762 -0.048 0.000 1.369 220 H HN 0.441 nan 8.280 nan 0.000 0.492 221 T N -0.554 113.990 114.554 -0.016 0.000 2.833 221 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 221 T C 2.314 176.967 174.700 -0.078 0.000 1.054 221 T CA 1.372 63.435 62.100 -0.061 0.000 1.135 221 T CB -0.454 68.416 68.868 0.005 0.000 0.869 221 T HN 0.308 nan 8.240 nan 0.000 0.466 222 I N -0.482 120.052 120.570 -0.060 0.000 2.353 222 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 222 I C 2.113 178.226 176.117 -0.008 0.000 1.119 222 I CA 0.998 62.199 61.300 -0.165 0.000 1.417 222 I CB -0.340 37.502 38.000 -0.263 0.000 1.078 222 I HN 0.088 nan 8.210 nan 0.000 0.421 223 F N 1.126 121.000 119.950 -0.125 0.000 2.171 223 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 223 F C 2.717 178.460 175.800 -0.095 0.000 1.090 223 F CA 1.272 59.231 58.000 -0.069 0.000 1.293 223 F CB -0.537 38.430 39.000 -0.055 0.000 1.013 223 F HN 0.068 nan 8.300 nan 0.000 0.486 224 Q N 0.105 119.898 119.800 -0.011 0.000 2.020 224 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 224 Q C 2.239 178.228 176.000 -0.018 0.000 0.982 224 Q CA 1.733 57.498 55.803 -0.063 0.000 0.838 224 Q CB -0.836 27.814 28.738 -0.147 0.000 0.899 224 Q HN 0.382 nan 8.270 nan 0.000 0.423 225 E N 1.004 121.192 120.200 -0.019 0.000 2.114 225 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 225 E C 1.483 178.105 176.600 0.038 0.000 1.008 225 E CA 1.477 57.887 56.400 0.016 0.000 0.810 225 E CB -0.013 29.697 29.700 0.016 0.000 0.739 225 E HN 0.179 nan 8.360 nan 0.000 0.456 226 R N -0.280 120.231 120.500 0.019 0.000 2.317 226 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 226 R C 0.098 176.391 176.300 -0.010 0.000 0.914 226 R CA 0.640 56.750 56.100 0.017 0.000 1.060 226 R CB 0.138 30.435 30.300 -0.005 0.000 1.015 226 R HN 0.151 nan 8.270 nan 0.000 0.498 227 D N 0.083 120.480 120.400 -0.004 0.000 2.837 227 D HA -0.195 4.445 4.640 -0.000 0.000 0.230 227 D C 0.450 176.744 176.300 -0.010 0.000 1.152 227 D CA 0.471 54.470 54.000 -0.003 0.000 0.736 227 D CB -0.948 39.844 40.800 -0.013 0.000 1.084 227 D HN 0.264 nan 8.370 nan 0.000 0.429 228 L N -0.519 120.702 121.223 -0.003 0.000 2.156 228 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 228 L C 2.580 179.568 176.870 0.197 0.000 1.095 228 L CA 0.627 55.498 54.840 0.050 0.000 0.770 228 L CB -0.300 41.635 42.059 -0.206 0.000 0.914 228 L HN 0.275 nan 8.230 nan 0.000 0.439 229 L N 0.006 121.359 121.223 0.216 0.000 2.012 229 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 229 L C 2.746 179.691 176.870 0.125 0.000 1.073 229 L CA 1.588 56.556 54.840 0.214 0.000 0.748 229 L CB -0.439 41.717 42.059 0.162 0.000 0.891 229 L HN 0.254 nan 8.230 nan 0.000 0.431 230 K N -0.466 119.970 120.400 0.059 0.000 1.984 230 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 230 K C 2.025 178.598 176.600 -0.045 0.000 1.046 230 K CA 1.884 58.177 56.287 0.011 0.000 0.934 230 K CB -0.128 32.367 32.500 -0.009 0.000 0.717 230 K HN 0.172 nan 8.250 nan 0.000 0.438 231 T N 0.374 114.845 114.554 -0.138 0.000 2.760 231 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 231 T C 0.892 175.269 174.700 -0.538 0.000 1.047 231 T CA 1.449 63.319 62.100 -0.382 0.000 1.139 231 T CB -0.180 68.337 68.868 -0.585 0.000 0.855 231 T HN 0.178 nan 8.240 nan 0.000 0.471 232 F N 0.289 120.270 119.950 0.052 0.000 2.698 232 F HA 0.381 4.908 4.527 -0.000 0.000 0.304 232 F C 0.337 176.176 175.800 0.064 0.000 1.108 232 F CA -0.905 57.135 58.000 0.067 0.000 1.263 232 F CB 0.273 39.334 39.000 0.102 0.000 1.013 232 F HN -0.239 nan 8.300 nan 0.000 0.532 233 K N 1.315 121.807 120.400 0.153 0.000 3.451 233 K HA -0.199 4.121 4.320 -0.000 0.000 0.273 233 K C -0.473 176.199 176.600 0.121 0.000 0.944 233 K CA 0.570 56.924 56.287 0.112 0.000 0.734 233 K CB -2.102 30.450 32.500 0.086 0.000 1.437 233 K HN 0.422 nan 8.250 nan 0.000 0.454 234 I N 1.412 122.066 120.570 0.140 0.000 2.325 234 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 234 I C -1.827 174.330 176.117 0.067 0.000 1.019 234 I CA -2.359 59.000 61.300 0.098 0.000 1.302 234 I CB 0.922 39.003 38.000 0.135 0.000 1.401 234 I HN -0.129 nan 8.210 nan 0.000 0.485 235 P HA 0.032 nan 4.420 nan 0.000 0.265 235 P C 1.091 178.409 177.300 0.030 0.000 1.222 235 P CA -0.094 63.025 63.100 0.031 0.000 0.767 235 P CB 0.786 32.497 31.700 0.018 0.000 0.801 236 V N 4.018 123.962 119.914 0.050 0.000 2.317 236 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 236 V C 2.016 178.124 176.094 0.024 0.000 1.065 236 V CA 2.466 64.805 62.300 0.064 0.000 1.049 236 V CB -1.040 30.838 31.823 0.092 0.000 0.651 236 V HN 0.646 nan 8.190 nan 0.000 0.450 237 D N -0.793 119.614 120.400 0.012 0.000 2.144 237 D HA -0.189 4.450 4.640 -0.000 0.000 0.199 237 D C 1.920 178.219 176.300 -0.002 0.000 0.984 237 D CA 1.834 55.832 54.000 -0.003 0.000 0.834 237 D CB -0.480 40.321 40.800 0.001 0.000 0.955 237 D HN 0.443 nan 8.370 nan 0.000 0.465 238 T N 1.479 116.034 114.554 0.000 0.000 2.777 238 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 238 T C 2.036 176.732 174.700 -0.006 0.000 1.040 238 T CA 0.275 62.373 62.100 -0.004 0.000 1.141 238 T CB -0.294 68.561 68.868 -0.022 0.000 0.868 238 T HN 0.133 nan 8.240 nan 0.000 0.444 239 L N 0.238 121.442 121.223 -0.032 0.000 1.989 239 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 239 L C 2.292 179.150 176.870 -0.020 0.000 1.071 239 L CA 1.613 56.412 54.840 -0.067 0.000 0.749 239 L CB -0.330 41.669 42.059 -0.100 0.000 0.890 239 L HN 0.228 nan 8.230 nan 0.000 0.431 240 I N -0.369 120.184 120.570 -0.028 0.000 2.286 240 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 240 I C 2.485 178.589 176.117 -0.022 0.000 1.115 240 I CA 1.501 62.771 61.300 -0.049 0.000 1.392 240 I CB -0.740 37.203 38.000 -0.095 0.000 1.065 240 I HN 0.207 nan 8.210 nan 0.000 0.418 241 T N -0.535 114.021 114.554 0.003 0.000 2.684 241 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 241 T C 1.842 176.562 174.700 0.033 0.000 1.036 241 T CA 1.812 63.922 62.100 0.017 0.000 1.148 241 T CB -0.509 68.377 68.868 0.031 0.000 0.863 241 T HN 0.334 nan 8.240 nan 0.000 0.436 242 Y N 1.740 122.013 120.300 -0.045 0.000 2.133 242 Y HA -0.035 4.515 4.550 -0.000 0.000 0.287 242 Y C 2.088 177.976 175.900 -0.020 0.000 1.134 242 Y CA 1.039 59.118 58.100 -0.035 0.000 1.133 242 Y CB -0.621 37.799 38.460 -0.066 0.000 0.987 242 Y HN 0.092 nan 8.280 nan 0.000 0.502 243 L N -0.671 120.516 121.223 -0.060 0.000 2.043 243 L HA -0.333 4.007 4.340 -0.000 0.000 0.212 243 L C 2.522 179.314 176.870 -0.130 0.000 1.075 243 L CA 1.453 56.225 54.840 -0.112 0.000 0.752 243 L CB -0.629 41.402 42.059 -0.047 0.000 0.891 243 L HN 0.346 nan 8.230 nan 0.000 0.432 244 M N -0.744 118.802 119.600 -0.090 0.000 2.067 244 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 244 M C 2.406 178.677 176.300 -0.050 0.000 1.069 244 M CA 2.085 57.351 55.300 -0.058 0.000 1.117 244 M CB -1.462 31.114 32.600 -0.039 0.000 1.334 244 M HN 0.271 nan 8.290 nan 0.000 0.407 245 T N 1.441 115.945 114.554 -0.084 0.000 2.746 245 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 245 T C 1.857 176.552 174.700 -0.009 0.000 1.039 245 T CA 1.229 63.314 62.100 -0.025 0.000 1.142 245 T CB -0.493 68.326 68.868 -0.081 0.000 0.866 245 T HN 0.227 nan 8.240 nan 0.000 0.444 246 L N 1.480 122.537 121.223 -0.277 0.000 1.989 246 L HA -0.065 4.274 4.340 -0.000 0.000 0.211 246 L C 2.492 179.409 176.870 0.079 0.000 1.071 246 L CA 2.064 56.761 54.840 -0.238 0.000 0.749 246 L CB -0.762 41.035 42.059 -0.437 0.000 0.890 246 L HN 0.260 nan 8.230 nan 0.000 0.431 247 E N -0.837 119.403 120.200 0.066 0.000 2.118 247 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 247 E C 1.743 178.452 176.600 0.180 0.000 0.992 247 E CA 1.557 58.046 56.400 0.147 0.000 0.804 247 E CB -0.103 29.605 29.700 0.015 0.000 0.741 247 E HN 0.564 nan 8.360 nan 0.000 0.458 248 D N -0.500 119.971 120.400 0.118 0.000 2.218 248 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 248 D C 1.148 177.465 176.300 0.029 0.000 0.976 248 D CA 1.011 55.048 54.000 0.062 0.000 0.853 248 D CB -0.204 40.605 40.800 0.014 0.000 0.939 248 D HN 0.392 nan 8.370 nan 0.000 0.481 249 H N -1.603 117.492 119.070 0.041 0.000 2.547 249 H HA 0.086 4.642 4.556 -0.000 0.000 0.266 249 H C -0.327 175.016 175.328 0.025 0.000 0.988 249 H CA 0.111 56.171 56.048 0.020 0.000 1.147 249 H CB -0.261 29.458 29.762 -0.070 0.000 1.365 249 H HN 0.132 nan 8.280 nan 0.000 0.589 250 Y N 0.964 121.353 120.300 0.148 0.000 2.327 250 Y HA 0.115 4.665 4.550 -0.000 0.000 0.336 250 Y C 0.519 176.546 175.900 0.211 0.000 1.035 250 Y CA -0.566 57.608 58.100 0.124 0.000 1.165 250 Y CB 0.318 38.800 38.460 0.036 0.000 1.181 250 Y HN 0.267 nan 8.280 nan 0.000 0.494 251 H N 2.225 121.398 119.070 0.172 0.000 2.964 251 H HA 0.081 4.637 4.556 -0.000 0.000 0.328 251 H C 0.568 175.962 175.328 0.111 0.000 1.030 251 H CA 0.049 56.167 56.048 0.118 0.000 1.445 251 H CB 1.165 30.998 29.762 0.119 0.000 1.449 251 H HN 0.960 nan 8.280 nan 0.000 0.581 252 A N 3.281 126.208 122.820 0.178 0.000 1.970 252 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 252 A C 1.658 179.302 177.584 0.100 0.000 1.170 252 A CA 1.132 53.235 52.037 0.109 0.000 0.645 252 A CB -0.060 18.974 19.000 0.057 0.000 0.816 252 A HN 0.850 nan 8.150 nan 0.000 0.447 253 D N -0.320 120.144 120.400 0.107 0.000 2.323 253 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 253 D C -0.147 176.225 176.300 0.120 0.000 1.129 253 D CA 0.081 54.136 54.000 0.091 0.000 0.865 253 D CB -0.386 40.455 40.800 0.068 0.000 0.913 253 D HN 0.097 nan 8.370 nan 0.000 0.517 254 V N 1.126 121.131 119.914 0.151 0.000 2.347 254 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 254 V C 1.442 177.599 176.094 0.105 0.000 1.021 254 V CA -0.383 62.004 62.300 0.145 0.000 0.847 254 V CB 0.992 32.924 31.823 0.182 0.000 0.990 254 V HN 0.198 nan 8.190 nan 0.000 0.444 255 A N 4.249 127.119 122.820 0.083 0.000 1.908 255 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 255 A C 1.770 179.409 177.584 0.091 0.000 1.181 255 A CA 2.202 54.278 52.037 0.066 0.000 0.627 255 A CB -0.334 18.688 19.000 0.037 0.000 0.818 255 A HN 0.912 nan 8.150 nan 0.000 0.445 256 Y N -1.229 119.016 120.300 -0.093 0.000 2.447 256 Y HA 0.206 4.756 4.550 -0.000 0.000 0.286 256 Y C 0.698 176.411 175.900 -0.312 0.000 1.153 256 Y CA 0.373 58.351 58.100 -0.203 0.000 1.241 256 Y CB 0.223 38.397 38.460 -0.476 0.000 1.284 256 Y HN 0.356 nan 8.280 nan 0.000 0.520 257 H N 2.238 121.299 119.070 -0.014 0.000 3.195 257 H HA 0.184 4.740 4.556 -0.000 0.000 0.241 257 H C -0.822 174.524 175.328 0.030 0.000 1.823 257 H CA 0.083 56.044 56.048 -0.145 0.000 1.466 257 H CB -0.996 28.409 29.762 -0.594 0.000 1.819 257 H HN 0.401 nan 8.280 nan 0.000 0.575 258 N N -0.693 118.065 118.700 0.098 0.000 3.229 258 N HA 0.047 4.787 4.740 -0.000 0.000 0.315 258 N C 0.913 176.293 175.510 -0.217 0.000 1.520 258 N CA -0.991 52.142 53.050 0.138 0.000 0.769 258 N CB 0.381 38.922 38.487 0.091 0.000 1.766 258 N HN 0.145 nan 8.380 nan 0.000 0.618 259 N N 0.150 118.661 118.700 -0.315 0.000 2.348 259 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 259 N C 1.058 176.345 175.510 -0.371 0.000 1.019 259 N CA 1.235 53.931 53.050 -0.590 0.000 0.880 259 N CB -0.402 37.917 38.487 -0.280 0.000 0.965 259 N HN 0.675 nan 8.380 nan 0.000 0.437 260 I N 0.335 120.793 120.570 -0.186 0.000 2.286 260 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 260 I C 2.640 178.712 176.117 -0.076 0.000 1.104 260 I CA 1.151 62.376 61.300 -0.124 0.000 1.397 260 I CB -0.546 37.406 38.000 -0.081 0.000 1.072 260 I HN 0.145 nan 8.210 nan 0.000 0.417 261 H N 1.753 120.703 119.070 -0.200 0.000 2.321 261 H HA -0.135 4.420 4.556 -0.000 0.000 0.300 261 H C 2.172 177.304 175.328 -0.327 0.000 1.087 261 H CA 1.798 57.590 56.048 -0.427 0.000 1.319 261 H CB -0.138 29.262 29.762 -0.603 0.000 1.379 261 H HN 0.260 nan 8.280 nan 0.000 0.501 262 A N 1.114 123.633 122.820 -0.502 0.000 1.883 262 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 262 A C 2.702 180.072 177.584 -0.357 0.000 1.186 262 A CA 2.282 54.023 52.037 -0.493 0.000 0.624 262 A CB -1.557 16.942 19.000 -0.835 0.000 0.822 262 A HN 0.661 nan 8.150 nan 0.000 0.444 263 A N -0.344 122.280 122.820 -0.327 0.000 1.940 263 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 263 A C 1.864 179.318 177.584 -0.218 0.000 1.176 263 A CA 2.304 54.206 52.037 -0.224 0.000 0.631 263 A CB -0.688 18.196 19.000 -0.193 0.000 0.814 263 A HN 0.564 nan 8.150 nan 0.000 0.446 264 D N -0.471 119.768 120.400 -0.267 0.000 2.097 264 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 264 D C 1.826 177.929 176.300 -0.328 0.000 0.984 264 D CA 1.567 55.396 54.000 -0.285 0.000 0.826 264 D CB -0.154 40.463 40.800 -0.304 0.000 0.973 264 D HN 0.145 nan 8.370 nan 0.000 0.460 265 V N -0.049 119.622 119.914 -0.405 0.000 2.407 265 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 265 V C 2.635 178.597 176.094 -0.219 0.000 1.055 265 V CA 1.143 63.227 62.300 -0.361 0.000 1.049 265 V CB -0.338 31.189 31.823 -0.493 0.000 0.662 265 V HN 0.132 nan 8.190 nan 0.000 0.455 266 V N -0.315 119.498 119.914 -0.170 0.000 2.261 266 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 266 V C 2.534 178.613 176.094 -0.025 0.000 1.047 266 V CA 2.266 64.523 62.300 -0.072 0.000 1.015 266 V CB -0.664 31.130 31.823 -0.050 0.000 0.642 266 V HN 0.534 nan 8.190 nan 0.000 0.446 267 Q N -0.007 119.756 119.800 -0.061 0.000 2.124 267 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 267 Q C 2.382 178.400 176.000 0.031 0.000 0.977 267 Q CA 2.211 58.012 55.803 -0.004 0.000 0.850 267 Q CB -0.168 28.528 28.738 -0.069 0.000 0.901 267 Q HN 0.669 nan 8.270 nan 0.000 0.429 268 S N -0.113 115.530 115.700 -0.096 0.000 2.368 268 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 268 S C 1.976 176.659 174.600 0.140 0.000 1.029 268 S CA 1.516 59.679 58.200 -0.063 0.000 0.988 268 S CB -0.346 62.700 63.200 -0.257 0.000 0.838 268 S HN 0.443 nan 8.310 nan 0.000 0.462 269 T N 0.856 115.433 114.554 0.037 0.000 2.746 269 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 269 T C 1.718 176.470 174.700 0.086 0.000 1.039 269 T CA 1.763 63.876 62.100 0.021 0.000 1.142 269 T CB -0.451 68.397 68.868 -0.033 0.000 0.866 269 T HN 0.581 nan 8.240 nan 0.000 0.444 270 H N 1.030 120.119 119.070 0.030 0.000 2.319 270 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 270 H C 1.982 177.367 175.328 0.095 0.000 1.092 270 H CA 1.646 57.723 56.048 0.048 0.000 1.302 270 H CB -0.628 29.158 29.762 0.040 0.000 1.373 270 H HN 0.153 nan 8.280 nan 0.000 0.497 271 V N 0.645 120.577 119.914 0.029 0.000 2.307 271 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 271 V C 2.794 178.938 176.094 0.083 0.000 1.045 271 V CA 1.736 64.065 62.300 0.048 0.000 1.024 271 V CB -0.663 31.374 31.823 0.356 0.000 0.651 271 V HN 0.398 nan 8.190 nan 0.000 0.449 272 L N -0.674 120.648 121.223 0.165 0.000 2.079 272 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 272 L C 2.434 179.393 176.870 0.148 0.000 1.081 272 L CA 1.468 56.398 54.840 0.150 0.000 0.752 272 L CB -0.563 41.535 42.059 0.066 0.000 0.896 272 L HN 0.310 nan 8.230 nan 0.000 0.433 273 L N -0.796 120.471 121.223 0.073 0.000 2.127 273 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 273 L C 2.254 179.179 176.870 0.091 0.000 1.089 273 L CA 0.987 55.876 54.840 0.082 0.000 0.757 273 L CB -0.276 41.797 42.059 0.023 0.000 0.899 273 L HN 0.200 nan 8.230 nan 0.000 0.434 274 S N -1.607 114.099 115.700 0.010 0.000 2.603 274 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 274 S C 0.904 175.525 174.600 0.034 0.000 0.967 274 S CA 0.033 58.233 58.200 -0.001 0.000 0.920 274 S CB -0.266 62.882 63.200 -0.088 0.000 0.773 274 S HN 0.367 nan 8.310 nan 0.000 0.529 275 T N 3.147 117.747 114.554 0.077 0.000 2.934 275 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 275 T C -1.652 173.073 174.700 0.040 0.000 1.042 275 T CA -1.375 60.766 62.100 0.067 0.000 1.145 275 T CB 0.644 69.587 68.868 0.125 0.000 0.982 275 T HN 0.000 nan 8.240 nan 0.000 0.544 276 P HA -0.111 nan 4.420 nan 0.000 0.216 276 P C 1.284 178.575 177.300 -0.015 0.000 1.157 276 P CA 1.505 64.601 63.100 -0.006 0.000 0.880 276 P CB -0.057 31.631 31.700 -0.019 0.000 0.791 277 A N -1.185 121.617 122.820 -0.030 0.000 2.131 277 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 277 A C 1.723 179.275 177.584 -0.053 0.000 1.158 277 A CA 1.259 53.262 52.037 -0.056 0.000 0.665 277 A CB -1.338 17.603 19.000 -0.098 0.000 0.795 277 A HN 0.197 nan 8.150 nan 0.000 0.460 278 L N -0.303 120.917 121.223 -0.006 0.000 2.928 278 L HA 0.195 4.535 4.340 -0.000 0.000 0.246 278 L C 0.164 177.037 176.870 0.006 0.000 1.239 278 L CA -0.489 54.355 54.840 0.007 0.000 1.035 278 L CB 0.041 42.200 42.059 0.168 0.000 1.360 278 L HN 0.206 nan 8.230 nan 0.000 0.529 279 E N 1.853 122.047 120.200 -0.011 0.000 2.606 279 E HA 0.093 4.443 4.350 -0.000 0.000 0.248 279 E C 1.155 177.740 176.600 -0.026 0.000 1.005 279 E CA 0.806 57.202 56.400 -0.007 0.000 0.946 279 E CB 0.437 30.128 29.700 -0.015 0.000 0.928 279 E HN 0.351 nan 8.360 nan 0.000 0.494 280 A N 3.163 125.984 122.820 0.000 0.000 2.774 280 A HA -0.244 4.075 4.320 -0.000 0.000 0.290 280 A C 1.229 178.775 177.584 -0.064 0.000 1.484 280 A CA 1.028 53.060 52.037 -0.008 0.000 0.863 280 A CB -2.025 16.967 19.000 -0.013 0.000 0.989 280 A HN 0.451 nan 8.150 nan 0.000 0.554 281 V N -2.106 117.721 119.914 -0.144 0.000 2.535 281 V HA 0.092 4.212 4.120 -0.000 0.000 0.246 281 V C 1.091 176.908 176.094 -0.463 0.000 1.045 281 V CA 1.637 63.716 62.300 -0.369 0.000 1.058 281 V CB -0.383 31.071 31.823 -0.614 0.000 0.689 281 V HN 0.542 nan 8.190 nan 0.000 0.461 282 F N 0.685 120.654 119.950 0.031 0.000 2.425 282 F HA 0.499 5.026 4.527 -0.000 0.000 0.331 282 F C 0.967 176.798 175.800 0.051 0.000 1.085 282 F CA -0.966 57.061 58.000 0.045 0.000 1.028 282 F CB 0.947 39.978 39.000 0.052 0.000 1.177 282 F HN -0.063 nan 8.300 nan 0.000 0.487 283 T N -2.261 112.451 114.554 0.263 0.000 2.788 283 T HA 0.115 4.465 4.350 -0.000 0.000 0.287 283 T C 0.809 175.633 174.700 0.207 0.000 1.007 283 T CA -0.683 61.527 62.100 0.184 0.000 1.005 283 T CB 0.764 69.731 68.868 0.165 0.000 1.012 283 T HN 0.539 nan 8.240 nan 0.000 0.530 284 D N -0.065 120.449 120.400 0.191 0.000 2.178 284 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 284 D C 1.896 178.443 176.300 0.412 0.000 0.980 284 D CA 0.691 54.843 54.000 0.254 0.000 0.842 284 D CB -0.116 40.762 40.800 0.130 0.000 0.948 284 D HN 0.366 nan 8.370 nan 0.000 0.472 285 L N 1.472 122.929 121.223 0.390 0.000 2.056 285 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 285 L C 1.981 178.901 176.870 0.083 0.000 1.078 285 L CA 1.653 56.610 54.840 0.196 0.000 0.749 285 L CB -0.332 41.813 42.059 0.144 0.000 0.901 285 L HN -0.067 nan 8.230 nan 0.000 0.433 286 E N -0.575 119.707 120.200 0.137 0.000 2.106 286 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 286 E C 2.276 178.885 176.600 0.014 0.000 0.984 286 E CA 1.487 57.945 56.400 0.097 0.000 0.806 286 E CB -0.187 29.636 29.700 0.206 0.000 0.750 286 E HN 0.527 nan 8.360 nan 0.000 0.458 287 I N 0.837 121.445 120.570 0.062 0.000 2.226 287 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 287 I C 2.459 178.585 176.117 0.015 0.000 1.100 287 I CA 0.529 61.842 61.300 0.021 0.000 1.374 287 I CB -0.139 37.910 38.000 0.082 0.000 1.057 287 I HN 0.133 nan 8.210 nan 0.000 0.413 288 L N 1.263 122.506 121.223 0.033 0.000 2.012 288 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 288 L C 2.585 179.495 176.870 0.067 0.000 1.073 288 L CA 2.219 57.051 54.840 -0.012 0.000 0.748 288 L CB -0.792 41.164 42.059 -0.171 0.000 0.891 288 L HN 0.191 nan 8.230 nan 0.000 0.431 289 A N -0.403 122.433 122.820 0.027 0.000 1.883 289 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 289 A C 2.471 180.123 177.584 0.113 0.000 1.186 289 A CA 2.127 54.213 52.037 0.083 0.000 0.624 289 A CB -1.326 17.697 19.000 0.037 0.000 0.822 289 A HN 0.611 nan 8.150 nan 0.000 0.444 290 A N -0.152 122.681 122.820 0.023 0.000 1.908 290 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 290 A C 2.150 179.752 177.584 0.029 0.000 1.181 290 A CA 1.646 53.671 52.037 -0.020 0.000 0.627 290 A CB -0.623 18.302 19.000 -0.124 0.000 0.818 290 A HN 0.519 nan 8.150 nan 0.000 0.445 291 I N -2.119 118.496 120.570 0.074 0.000 2.252 291 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 291 I C 2.358 178.601 176.117 0.210 0.000 1.102 291 I CA 1.438 62.812 61.300 0.123 0.000 1.385 291 I CB -0.350 37.722 38.000 0.120 0.000 1.064 291 I HN 0.429 nan 8.210 nan 0.000 0.414 292 F N 1.991 122.030 119.950 0.148 0.000 2.134 292 F HA -0.193 4.333 4.527 -0.000 0.000 0.299 292 F C 2.468 178.331 175.800 0.106 0.000 1.097 292 F CA 1.273 59.388 58.000 0.192 0.000 1.264 292 F CB -0.400 38.760 39.000 0.267 0.000 1.001 292 F HN -0.006 nan 8.300 nan 0.000 0.479 293 A N -0.420 122.429 122.820 0.049 0.000 1.883 293 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 293 A C 2.383 179.922 177.584 -0.075 0.000 1.186 293 A CA 2.161 54.161 52.037 -0.061 0.000 0.624 293 A CB -1.319 17.701 19.000 0.032 0.000 0.822 293 A HN 0.439 nan 8.150 nan 0.000 0.444 294 S N -0.032 115.643 115.700 -0.042 0.000 2.356 294 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 294 S C 2.322 176.938 174.600 0.026 0.000 1.032 294 S CA 1.259 59.430 58.200 -0.047 0.000 1.005 294 S CB -0.571 62.581 63.200 -0.079 0.000 0.867 294 S HN 0.834 nan 8.310 nan 0.000 0.449 295 A N 1.750 124.545 122.820 -0.043 0.000 1.940 295 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 295 A C 2.077 179.634 177.584 -0.045 0.000 1.176 295 A CA 1.696 53.701 52.037 -0.054 0.000 0.631 295 A CB -0.758 18.219 19.000 -0.039 0.000 0.814 295 A HN 0.714 nan 8.150 nan 0.000 0.446 296 I N -3.686 116.765 120.570 -0.198 0.000 3.956 296 I HA 0.081 4.251 4.170 -0.000 0.000 0.333 296 I C 1.895 177.921 176.117 -0.151 0.000 1.302 296 I CA 0.686 61.865 61.300 -0.202 0.000 1.122 296 I CB -0.539 37.193 38.000 -0.448 0.000 1.013 296 I HN 0.493 nan 8.210 nan 0.000 0.405 297 H N 1.222 120.212 119.070 -0.133 0.000 2.496 297 H HA -0.197 4.358 4.556 -0.000 0.000 0.296 297 H C 0.119 175.286 175.328 -0.268 0.000 1.107 297 H CA 1.891 57.875 56.048 -0.107 0.000 1.263 297 H CB -0.131 29.596 29.762 -0.058 0.000 1.369 297 H HN 0.443 nan 8.280 nan 0.000 0.541 298 D N 0.782 120.642 120.400 -0.900 0.000 2.556 298 D HA 0.106 4.746 4.640 -0.000 0.000 0.237 298 D C -0.061 175.735 176.300 -0.840 0.000 1.296 298 D CA -0.272 53.033 54.000 -1.157 0.000 0.807 298 D CB 0.821 41.329 40.800 -0.486 0.000 1.084 298 D HN 0.125 nan 8.370 nan 0.000 0.510 299 V N 1.628 121.037 119.914 -0.841 0.000 2.720 299 V HA -0.074 4.046 4.120 -0.000 0.000 0.307 299 V C 0.696 176.532 176.094 -0.429 0.000 1.071 299 V CA 1.051 62.664 62.300 -1.144 0.000 1.199 299 V CB 0.571 31.943 31.823 -0.751 0.000 0.900 299 V HN 0.400 nan 8.190 nan 0.000 0.494 300 D N 2.976 123.129 120.400 -0.412 0.000 2.870 300 D HA -0.222 4.418 4.640 -0.000 0.000 0.228 300 D C 0.063 176.280 176.300 -0.138 0.000 1.147 300 D CA 1.284 55.222 54.000 -0.103 0.000 0.757 300 D CB -1.425 39.455 40.800 0.133 0.000 1.091 300 D HN 0.904 nan 8.370 nan 0.000 0.429 301 H N 0.061 118.967 119.070 -0.273 0.000 2.848 301 H HA 0.174 4.730 4.556 -0.000 0.000 0.317 301 H C -1.470 173.654 175.328 -0.340 0.000 1.046 301 H CA -0.730 55.262 56.048 -0.092 0.000 1.470 301 H CB 1.308 31.068 29.762 -0.004 0.000 1.483 301 H HN 0.126 nan 8.280 nan 0.000 0.548 302 P HA 0.043 nan 4.420 nan 0.000 0.241 302 P C 0.675 178.126 177.300 0.252 0.000 1.191 302 P CA 1.332 64.523 63.100 0.152 0.000 0.771 302 P CB 0.569 32.338 31.700 0.115 0.000 0.929 303 G N -0.469 108.594 108.800 0.439 0.000 2.157 303 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.239 303 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.239 303 G C 0.068 175.059 174.900 0.153 0.000 0.982 303 G CA 0.071 45.318 45.100 0.246 0.000 0.650 303 G HN 0.546 nan 8.290 nan 0.000 0.527 304 V N -1.350 118.641 119.914 0.128 0.000 2.960 304 V HA 0.956 5.076 4.120 -0.000 0.000 0.315 304 V C 0.647 176.785 176.094 0.074 0.000 1.087 304 V CA -0.150 62.117 62.300 -0.055 0.000 0.982 304 V CB 1.530 33.151 31.823 -0.337 0.000 1.039 304 V HN 1.376 nan 8.190 nan 0.000 0.437 305 S N 1.359 117.094 115.700 0.059 0.000 2.614 305 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 305 S C 0.756 175.409 174.600 0.087 0.000 1.303 305 S CA -0.162 58.081 58.200 0.071 0.000 1.000 305 S CB 0.616 63.833 63.200 0.028 0.000 0.935 305 S HN 0.788 nan 8.310 nan 0.000 0.551 306 N N 0.831 119.555 118.700 0.040 0.000 2.104 306 N HA -0.144 4.595 4.740 -0.000 0.000 0.190 306 N C 1.743 177.282 175.510 0.050 0.000 1.024 306 N CA 1.533 54.597 53.050 0.024 0.000 0.853 306 N CB -0.803 37.689 38.487 0.008 0.000 1.008 306 N HN 0.771 nan 8.380 nan 0.000 0.424 307 Q N 0.217 120.049 119.800 0.054 0.000 2.096 307 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 307 Q C 1.870 177.909 176.000 0.066 0.000 0.982 307 Q CA 1.258 57.087 55.803 0.044 0.000 0.850 307 Q CB -0.612 28.145 28.738 0.033 0.000 0.901 307 Q HN 0.417 nan 8.270 nan 0.000 0.422 308 F N -0.219 119.715 119.950 -0.027 0.000 2.102 308 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 308 F C 1.624 177.415 175.800 -0.015 0.000 1.105 308 F CA 1.397 59.386 58.000 -0.018 0.000 1.239 308 F CB -0.198 38.796 39.000 -0.010 0.000 0.991 308 F HN 0.099 nan 8.300 nan 0.000 0.474 309 L N -0.011 121.314 121.223 0.169 0.000 2.079 309 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 309 L C 2.410 179.246 176.870 -0.057 0.000 1.081 309 L CA 1.399 56.270 54.840 0.052 0.000 0.752 309 L CB -0.673 41.425 42.059 0.065 0.000 0.896 309 L HN 0.253 nan 8.230 nan 0.000 0.433 310 I N -0.382 120.162 120.570 -0.045 0.000 2.233 310 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 310 I C 2.125 178.183 176.117 -0.098 0.000 1.093 310 I CA 1.004 62.273 61.300 -0.052 0.000 1.380 310 I CB -0.377 37.608 38.000 -0.025 0.000 1.067 310 I HN 0.316 nan 8.210 nan 0.000 0.413 311 N N 0.504 119.121 118.700 -0.139 0.000 2.244 311 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 311 N C 1.705 177.074 175.510 -0.235 0.000 1.016 311 N CA 1.903 54.852 53.050 -0.168 0.000 0.866 311 N CB -0.529 37.858 38.487 -0.168 0.000 0.980 311 N HN 0.450 nan 8.380 nan 0.000 0.430 312 T N -1.672 112.667 114.554 -0.358 0.000 3.144 312 T HA 0.090 4.440 4.350 -0.000 0.000 0.249 312 T C 0.201 174.790 174.700 -0.185 0.000 1.089 312 T CA -0.400 61.491 62.100 -0.348 0.000 0.989 312 T CB -0.231 68.282 68.868 -0.591 0.000 0.992 312 T HN 0.048 nan 8.240 nan 0.000 0.540 313 N N 2.178 120.795 118.700 -0.138 0.000 2.725 313 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 313 N C 0.039 175.508 175.510 -0.068 0.000 1.031 313 N CA 1.045 54.044 53.050 -0.084 0.000 0.720 313 N CB -1.933 36.513 38.487 -0.069 0.000 0.930 313 N HN 0.907 nan 8.380 nan 0.000 0.543 314 S N -0.963 114.697 115.700 -0.066 0.000 2.576 314 S HA 0.152 4.622 4.470 -0.000 0.000 0.272 314 S C 1.333 175.912 174.600 -0.035 0.000 1.352 314 S CA -0.475 57.703 58.200 -0.037 0.000 1.021 314 S CB 1.705 64.897 63.200 -0.013 0.000 0.887 314 S HN 0.129 nan 8.310 nan 0.000 0.542 315 E N 0.136 120.316 120.200 -0.033 0.000 2.153 315 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 315 E C 1.707 178.271 176.600 -0.060 0.000 0.988 315 E CA 0.586 56.959 56.400 -0.045 0.000 0.811 315 E CB -0.380 29.296 29.700 -0.040 0.000 0.746 315 E HN 0.627 nan 8.360 nan 0.000 0.466 316 L N 0.587 121.779 121.223 -0.052 0.000 2.093 316 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 316 L C 2.170 179.063 176.870 0.039 0.000 1.085 316 L CA 1.687 56.507 54.840 -0.032 0.000 0.755 316 L CB -0.778 41.234 42.059 -0.077 0.000 0.904 316 L HN 0.016 nan 8.230 nan 0.000 0.435 317 A N -1.241 121.588 122.820 0.015 0.000 1.968 317 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 317 A C 2.315 179.904 177.584 0.008 0.000 1.169 317 A CA 1.444 53.499 52.037 0.030 0.000 0.638 317 A CB -0.695 18.305 19.000 0.000 0.000 0.812 317 A HN 0.437 nan 8.150 nan 0.000 0.446 318 L N -1.222 119.984 121.223 -0.029 0.000 2.056 318 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 318 L C 2.631 179.455 176.870 -0.077 0.000 1.078 318 L CA 2.132 56.945 54.840 -0.045 0.000 0.749 318 L CB -0.214 41.814 42.059 -0.051 0.000 0.901 318 L HN 0.557 nan 8.230 nan 0.000 0.433 319 M N -0.784 118.733 119.600 -0.138 0.000 2.080 319 M HA -0.274 4.206 4.480 -0.000 0.000 0.260 319 M C 1.174 177.251 176.300 -0.371 0.000 1.068 319 M CA 2.004 57.122 55.300 -0.304 0.000 1.109 319 M CB -0.303 32.013 32.600 -0.473 0.000 1.342 319 M HN 0.185 nan 8.290 nan 0.000 0.405 320 Y N 0.973 121.264 120.300 -0.016 0.000 2.532 320 Y HA 0.305 4.855 4.550 -0.000 0.000 0.283 320 Y C 0.241 176.135 175.900 -0.010 0.000 1.181 320 Y CA -0.588 57.507 58.100 -0.009 0.000 1.256 320 Y CB -0.724 37.729 38.460 -0.012 0.000 1.112 320 Y HN 0.364 nan 8.280 nan 0.000 0.521 321 N N 1.348 120.094 118.700 0.076 0.000 2.714 321 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 321 N C -0.611 174.932 175.510 0.055 0.000 1.014 321 N CA 1.363 54.442 53.050 0.048 0.000 0.735 321 N CB -1.064 37.447 38.487 0.041 0.000 0.924 321 N HN 0.508 nan 8.380 nan 0.000 0.540 322 D N -2.464 117.971 120.400 0.058 0.000 3.018 322 D HA -0.171 4.469 4.640 -0.000 0.000 0.224 322 D C -0.679 175.645 176.300 0.040 0.000 1.185 322 D CA 1.454 55.478 54.000 0.040 0.000 0.858 322 D CB -1.462 39.349 40.800 0.018 0.000 1.112 322 D HN 0.477 nan 8.370 nan 0.000 0.415 323 S N -0.222 115.514 115.700 0.060 0.000 2.461 323 S HA 0.391 4.860 4.470 -0.000 0.000 0.322 323 S C 0.459 175.064 174.600 0.008 0.000 1.063 323 S CA -0.431 57.792 58.200 0.039 0.000 1.120 323 S CB 1.847 65.076 63.200 0.049 0.000 0.968 323 S HN 0.175 nan 8.310 nan 0.000 0.467 324 S N 1.328 117.020 115.700 -0.014 0.000 3.549 324 S HA -0.147 4.323 4.470 -0.000 0.000 0.366 324 S C 1.458 175.974 174.600 -0.140 0.000 1.012 324 S CA 0.446 58.613 58.200 -0.055 0.000 1.141 324 S CB -1.764 61.404 63.200 -0.054 0.000 0.910 324 S HN 0.636 nan 8.310 nan 0.000 0.471 325 V N 0.469 120.328 119.914 -0.093 0.000 2.233 325 V HA -0.314 3.805 4.120 -0.000 0.000 0.252 325 V C 2.259 178.194 176.094 -0.265 0.000 1.063 325 V CA 2.697 64.931 62.300 -0.110 0.000 1.032 325 V CB -0.562 31.255 31.823 -0.010 0.000 0.645 325 V HN 0.678 nan 8.190 nan 0.000 0.446 326 L N -0.701 120.365 121.223 -0.261 0.000 2.005 326 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 326 L C 2.678 179.124 176.870 -0.705 0.000 1.072 326 L CA 1.642 56.194 54.840 -0.481 0.000 0.744 326 L CB -0.627 41.193 42.059 -0.399 0.000 0.895 326 L HN 0.308 nan 8.230 nan 0.000 0.433 327 E N 0.094 120.112 120.200 -0.302 0.000 2.097 327 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 327 E C 1.968 178.450 176.600 -0.196 0.000 1.000 327 E CA 1.096 57.445 56.400 -0.084 0.000 0.804 327 E CB -0.304 29.414 29.700 0.030 0.000 0.740 327 E HN 0.346 nan 8.360 nan 0.000 0.454 328 N N -0.233 118.246 118.700 -0.368 0.000 2.120 328 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 328 N C 1.813 177.062 175.510 -0.435 0.000 1.024 328 N CA 1.266 54.015 53.050 -0.502 0.000 0.852 328 N CB -0.290 37.533 38.487 -1.107 0.000 1.003 328 N HN 0.266 nan 8.380 nan 0.000 0.424 329 H N 1.013 119.721 119.070 -0.602 0.000 2.321 329 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 329 H C 1.851 177.086 175.328 -0.155 0.000 1.087 329 H CA 1.842 57.728 56.048 -0.270 0.000 1.319 329 H CB -0.222 29.385 29.762 -0.258 0.000 1.379 329 H HN 0.308 nan 8.280 nan 0.000 0.501 330 H N 0.096 119.048 119.070 -0.196 0.000 2.289 330 H HA -0.145 4.411 4.556 -0.000 0.000 0.296 330 H C 2.718 177.921 175.328 -0.208 0.000 1.091 330 H CA 1.584 57.485 56.048 -0.244 0.000 1.274 330 H CB -0.776 28.893 29.762 -0.154 0.000 1.364 330 H HN 0.343 nan 8.280 nan 0.000 0.490 331 L N 0.202 121.432 121.223 0.011 0.000 2.012 331 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 331 L C 2.925 179.895 176.870 0.167 0.000 1.073 331 L CA 1.175 56.051 54.840 0.060 0.000 0.748 331 L CB -0.590 41.578 42.059 0.182 0.000 0.891 331 L HN 0.253 nan 8.230 nan 0.000 0.431 332 A N -0.398 122.496 122.820 0.124 0.000 1.865 332 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 332 A C 2.312 179.949 177.584 0.090 0.000 1.191 332 A CA 2.182 54.319 52.037 0.167 0.000 0.623 332 A CB -0.983 18.122 19.000 0.175 0.000 0.826 332 A HN 0.209 nan 8.150 nan 0.000 0.444 333 V N -0.085 119.771 119.914 -0.097 0.000 2.295 333 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 333 V C 2.844 178.891 176.094 -0.079 0.000 1.049 333 V CA 2.020 64.237 62.300 -0.139 0.000 1.024 333 V CB -1.587 30.059 31.823 -0.296 0.000 0.648 333 V HN 0.629 nan 8.190 nan 0.000 0.447 334 G N -0.847 107.892 108.800 -0.101 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 1.445 176.419 174.900 0.122 0.000 1.141 334 G CA 0.852 45.906 45.100 -0.075 0.000 0.763 334 G HN 0.446 nan 8.290 nan 0.000 0.554 335 F N 0.852 120.926 119.950 0.207 0.000 2.187 335 F HA 0.158 4.685 4.527 -0.000 0.000 0.295 335 F C 2.483 178.381 175.800 0.163 0.000 1.091 335 F CA 1.186 59.321 58.000 0.225 0.000 1.308 335 F CB -0.266 38.829 39.000 0.157 0.000 1.030 335 F HN 0.041 nan 8.300 nan 0.000 0.487 336 K N 1.083 121.655 120.400 0.288 0.000 2.063 336 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 336 K C 1.879 178.569 176.600 0.150 0.000 1.048 336 K CA 1.498 57.889 56.287 0.173 0.000 0.928 336 K CB -0.767 31.796 32.500 0.104 0.000 0.713 336 K HN 0.265 nan 8.250 nan 0.000 0.442 337 L N 0.407 121.711 121.223 0.135 0.000 2.187 337 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 337 L C 2.155 179.204 176.870 0.297 0.000 1.100 337 L CA 0.828 55.747 54.840 0.132 0.000 0.765 337 L CB -0.407 41.652 42.059 -0.000 0.000 0.904 337 L HN 0.204 nan 8.230 nan 0.000 0.437 338 L N -0.806 120.624 121.223 0.344 0.000 2.201 338 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 338 L C 2.518 179.470 176.870 0.137 0.000 1.105 338 L CA 1.015 55.977 54.840 0.203 0.000 0.775 338 L CB -0.367 41.782 42.059 0.150 0.000 0.913 338 L HN 0.350 nan 8.230 nan 0.000 0.440 339 Q N -0.197 119.685 119.800 0.137 0.000 2.297 339 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 339 Q C 0.675 176.722 176.000 0.079 0.000 0.962 339 Q CA 0.531 56.391 55.803 0.094 0.000 0.879 339 Q CB 0.076 28.866 28.738 0.087 0.000 0.947 339 Q HN 0.585 nan 8.270 nan 0.000 0.462 340 E N 1.186 121.441 120.200 0.091 0.000 2.973 340 E HA -0.058 4.292 4.350 -0.000 0.000 0.279 340 E C 0.033 176.672 176.600 0.065 0.000 1.473 340 E CA -0.382 56.063 56.400 0.075 0.000 1.251 340 E CB 0.207 29.954 29.700 0.079 0.000 1.063 340 E HN -0.046 nan 8.360 nan 0.000 0.685 341 E N 2.737 122.970 120.200 0.056 0.000 2.603 341 E HA -0.152 4.198 4.350 -0.000 0.000 0.242 341 E C -0.223 176.405 176.600 0.045 0.000 1.083 341 E CA 0.176 56.602 56.400 0.044 0.000 0.950 341 E CB -0.681 29.042 29.700 0.038 0.000 0.952 341 E HN 0.582 nan 8.360 nan 0.000 0.498 342 N N 3.300 122.021 118.700 0.035 0.000 2.693 342 N HA -0.315 4.425 4.740 -0.000 0.000 0.255 342 N C -0.228 175.303 175.510 0.035 0.000 0.975 342 N CA 1.189 54.255 53.050 0.026 0.000 0.792 342 N CB -1.861 36.637 38.487 0.019 0.000 0.931 342 N HN 0.418 nan 8.380 nan 0.000 0.541 343 C N -1.359 117.978 119.300 0.063 0.000 2.780 343 C HA 0.108 4.568 4.460 -0.000 0.000 0.267 343 C C 1.048 176.044 174.990 0.011 0.000 1.266 343 C CA 0.093 59.191 59.018 0.133 0.000 1.709 343 C CB -1.040 26.837 27.740 0.229 0.000 1.975 343 C HN 0.560 nan 8.230 nan 0.000 0.582 344 D N 1.923 122.302 120.400 -0.036 0.000 2.498 344 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 344 D C 1.352 177.523 176.300 -0.216 0.000 1.188 344 D CA -0.134 53.794 54.000 -0.119 0.000 1.028 344 D CB -0.278 40.510 40.800 -0.020 0.000 1.087 344 D HN 0.600 nan 8.370 nan 0.000 0.510 345 I N -1.262 119.024 120.570 -0.474 0.000 2.916 345 I HA -0.075 4.095 4.170 -0.000 0.000 0.267 345 I C 0.525 176.339 176.117 -0.504 0.000 1.263 345 I CA 0.675 61.661 61.300 -0.524 0.000 1.471 345 I CB -0.390 37.162 38.000 -0.748 0.000 1.089 345 I HN 0.050 nan 8.210 nan 0.000 0.468 346 F N 2.043 121.885 119.950 -0.179 0.000 2.693 346 F HA 0.137 4.664 4.527 -0.000 0.000 0.303 346 F C 2.417 178.170 175.800 -0.079 0.000 1.097 346 F CA -0.225 57.681 58.000 -0.157 0.000 1.330 346 F CB -0.628 38.233 39.000 -0.231 0.000 1.067 346 F HN 0.203 nan 8.300 nan 0.000 0.565 347 Q N 0.214 120.052 119.800 0.064 0.000 2.290 347 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 347 Q C 0.460 176.499 176.000 0.065 0.000 0.991 347 Q CA 1.975 57.810 55.803 0.053 0.000 0.893 347 Q CB -0.547 28.204 28.738 0.023 0.000 0.913 347 Q HN 0.271 nan 8.270 nan 0.000 0.428 348 N N 0.400 119.152 118.700 0.087 0.000 2.321 348 N HA 0.273 5.013 4.740 -0.000 0.000 0.242 348 N C -0.688 174.896 175.510 0.124 0.000 1.141 348 N CA 0.099 53.205 53.050 0.094 0.000 0.864 348 N CB 0.552 39.096 38.487 0.094 0.000 1.100 348 N HN 0.250 nan 8.380 nan 0.000 0.510 349 L N 0.783 122.076 121.223 0.118 0.000 2.343 349 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 349 L C 1.228 178.135 176.870 0.061 0.000 1.056 349 L CA -0.714 54.193 54.840 0.112 0.000 0.804 349 L CB 1.159 43.248 42.059 0.049 0.000 1.203 349 L HN 0.058 nan 8.230 nan 0.000 0.440 350 T N -1.883 112.706 114.554 0.058 0.000 2.856 350 T HA 0.011 4.361 4.350 -0.000 0.000 0.306 350 T C 1.027 175.728 174.700 0.003 0.000 1.062 350 T CA -0.340 61.778 62.100 0.030 0.000 1.083 350 T CB 1.037 69.923 68.868 0.030 0.000 0.984 350 T HN 0.746 nan 8.240 nan 0.000 0.542 351 K N 1.068 121.465 120.400 -0.005 0.000 2.074 351 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 351 K C 2.101 178.679 176.600 -0.038 0.000 1.048 351 K CA 1.694 57.968 56.287 -0.023 0.000 0.926 351 K CB -0.175 32.313 32.500 -0.019 0.000 0.713 351 K HN 0.673 nan 8.250 nan 0.000 0.444 352 K N 0.424 120.807 120.400 -0.028 0.000 2.057 352 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 352 K C 2.311 178.882 176.600 -0.048 0.000 1.049 352 K CA 1.716 57.981 56.287 -0.037 0.000 0.931 352 K CB -0.051 32.436 32.500 -0.022 0.000 0.714 352 K HN 0.260 nan 8.250 nan 0.000 0.440 353 Q N 0.389 120.168 119.800 -0.035 0.000 2.079 353 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 353 Q C 2.131 178.054 176.000 -0.129 0.000 0.974 353 Q CA 1.304 57.076 55.803 -0.052 0.000 0.840 353 Q CB -0.089 28.648 28.738 -0.003 0.000 0.898 353 Q HN 0.263 nan 8.270 nan 0.000 0.430 354 R N 0.616 121.038 120.500 -0.130 0.000 2.096 354 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 354 R C 2.289 178.477 176.300 -0.187 0.000 1.127 354 R CA 1.417 57.401 56.100 -0.194 0.000 0.968 354 R CB -0.146 30.078 30.300 -0.126 0.000 0.861 354 R HN 0.357 nan 8.270 nan 0.000 0.440 355 Q N -0.066 119.655 119.800 -0.132 0.000 2.046 355 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 355 Q C 2.262 178.190 176.000 -0.120 0.000 0.975 355 Q CA 1.665 57.394 55.803 -0.123 0.000 0.836 355 Q CB 0.017 28.697 28.738 -0.097 0.000 0.896 355 Q HN 0.231 nan 8.270 nan 0.000 0.428 356 S N 1.277 116.912 115.700 -0.109 0.000 2.356 356 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 356 S C 1.922 176.480 174.600 -0.069 0.000 1.032 356 S CA 1.016 59.163 58.200 -0.088 0.000 1.005 356 S CB -0.336 62.826 63.200 -0.063 0.000 0.867 356 S HN 0.270 nan 8.310 nan 0.000 0.449 357 L N 1.728 122.869 121.223 -0.136 0.000 2.042 357 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 357 L C 2.499 179.327 176.870 -0.069 0.000 1.076 357 L CA 1.681 56.416 54.840 -0.174 0.000 0.749 357 L CB -0.263 41.528 42.059 -0.447 0.000 0.893 357 L HN 0.175 nan 8.230 nan 0.000 0.432 358 R N -0.465 119.974 120.500 -0.102 0.000 2.081 358 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 358 R C 2.446 178.771 176.300 0.043 0.000 1.131 358 R CA 1.627 57.705 56.100 -0.037 0.000 0.960 358 R CB -0.209 29.923 30.300 -0.279 0.000 0.856 358 R HN 0.303 nan 8.270 nan 0.000 0.436 359 K N 0.235 120.634 120.400 -0.001 0.000 2.002 359 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 359 K C 2.169 178.848 176.600 0.132 0.000 1.048 359 K CA 1.924 58.237 56.287 0.043 0.000 0.930 359 K CB -0.082 32.415 32.500 -0.004 0.000 0.714 359 K HN 0.240 nan 8.250 nan 0.000 0.438 360 M N 0.322 120.013 119.600 0.151 0.000 2.086 360 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 360 M C 2.250 178.644 176.300 0.156 0.000 1.067 360 M CA 1.342 56.752 55.300 0.183 0.000 1.116 360 M CB -0.327 32.373 32.600 0.168 0.000 1.348 360 M HN -0.052 nan 8.290 nan 0.000 0.407 361 V N 0.933 120.963 119.914 0.194 0.000 2.287 361 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 361 V C 2.249 178.482 176.094 0.231 0.000 1.053 361 V CA 1.897 64.340 62.300 0.239 0.000 1.027 361 V CB -0.590 31.471 31.823 0.398 0.000 0.646 361 V HN 0.433 nan 8.190 nan 0.000 0.447 362 I N 0.086 120.829 120.570 0.288 0.000 2.208 362 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 362 I C 2.277 178.478 176.117 0.140 0.000 1.097 362 I CA 1.704 63.144 61.300 0.232 0.000 1.363 362 I CB -0.533 37.579 38.000 0.187 0.000 1.051 362 I HN 0.331 nan 8.210 nan 0.000 0.413 363 D N 0.830 121.306 120.400 0.127 0.000 2.144 363 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 363 D C 2.233 178.569 176.300 0.061 0.000 0.984 363 D CA 1.285 55.340 54.000 0.092 0.000 0.834 363 D CB -0.081 40.785 40.800 0.111 0.000 0.955 363 D HN 0.356 nan 8.370 nan 0.000 0.465 364 I N 0.170 120.779 120.570 0.065 0.000 2.193 364 I HA -0.190 3.979 4.170 -0.000 0.000 0.240 364 I C 2.388 178.531 176.117 0.043 0.000 1.084 364 I CA 0.519 61.839 61.300 0.032 0.000 1.365 364 I CB -0.176 37.837 38.000 0.021 0.000 1.064 364 I HN -0.137 nan 8.210 nan 0.000 0.410 365 V N 1.223 121.180 119.914 0.071 0.000 2.407 365 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 365 V C 2.347 178.499 176.094 0.096 0.000 1.055 365 V CA 1.582 63.939 62.300 0.094 0.000 1.049 365 V CB -0.538 31.344 31.823 0.098 0.000 0.662 365 V HN 0.389 nan 8.190 nan 0.000 0.455 366 L N 0.057 121.324 121.223 0.073 0.000 2.362 366 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 366 L C 2.413 179.304 176.870 0.035 0.000 1.134 366 L CA 1.097 55.967 54.840 0.050 0.000 0.807 366 L CB -0.546 41.537 42.059 0.040 0.000 0.927 366 L HN 0.378 nan 8.230 nan 0.000 0.447 367 A N -0.521 122.313 122.820 0.023 0.000 2.208 367 A HA -0.066 4.254 4.320 -0.000 0.000 0.209 367 A C 2.141 179.710 177.584 -0.026 0.000 1.161 367 A CA 1.166 53.187 52.037 -0.027 0.000 0.782 367 A CB -0.553 18.417 19.000 -0.049 0.000 0.816 367 A HN 0.459 nan 8.150 nan 0.000 0.477 368 T N -2.461 112.138 114.554 0.075 0.000 3.148 368 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 368 T C 0.456 175.273 174.700 0.195 0.000 1.134 368 T CA 0.351 62.559 62.100 0.180 0.000 1.051 368 T CB -0.388 68.620 68.868 0.233 0.000 0.959 368 T HN 0.287 nan 8.240 nan 0.000 0.525 369 D N 1.342 121.813 120.400 0.119 0.000 2.382 369 D HA 0.060 4.700 4.640 -0.000 0.000 0.259 369 D C 1.218 177.589 176.300 0.118 0.000 1.224 369 D CA -0.377 53.689 54.000 0.111 0.000 0.894 369 D CB 0.670 41.506 40.800 0.060 0.000 1.127 369 D HN -0.065 nan 8.370 nan 0.000 0.487 370 M N 2.626 122.325 119.600 0.165 0.000 2.267 370 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 370 M C 1.882 178.279 176.300 0.161 0.000 1.063 370 M CA 0.936 56.355 55.300 0.198 0.000 1.090 370 M CB -1.127 31.588 32.600 0.191 0.000 1.392 370 M HN 0.545 nan 8.290 nan 0.000 0.422 371 S N -0.755 115.009 115.700 0.107 0.000 2.603 371 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 371 S C 1.398 176.039 174.600 0.068 0.000 0.972 371 S CA 0.535 58.785 58.200 0.084 0.000 0.935 371 S CB -0.260 62.974 63.200 0.056 0.000 0.769 371 S HN 0.513 nan 8.310 nan 0.000 0.536 372 K N -0.298 120.135 120.400 0.055 0.000 2.358 372 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 372 K C 1.266 177.848 176.600 -0.030 0.000 1.030 372 K CA 0.128 56.416 56.287 0.002 0.000 1.097 372 K CB -0.016 32.467 32.500 -0.030 0.000 0.862 372 K HN 0.465 nan 8.250 nan 0.000 0.534 373 H N 1.906 120.946 119.070 -0.049 0.000 2.290 373 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 373 H C 1.976 177.305 175.328 0.002 0.000 1.087 373 H CA 1.960 57.987 56.048 -0.034 0.000 1.291 373 H CB 0.182 30.024 29.762 0.133 0.000 1.369 373 H HN -0.057 nan 8.280 nan 0.000 0.492 374 M N 0.584 120.122 119.600 -0.103 0.000 2.082 374 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 374 M C 1.928 178.144 176.300 -0.139 0.000 1.069 374 M CA 1.411 56.632 55.300 -0.132 0.000 1.102 374 M CB -1.024 31.579 32.600 0.005 0.000 1.336 374 M HN 0.458 nan 8.290 nan 0.000 0.404 375 N N 0.413 119.058 118.700 -0.092 0.000 2.084 375 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 375 N C 2.021 177.470 175.510 -0.102 0.000 1.030 375 N CA 1.055 54.060 53.050 -0.075 0.000 0.849 375 N CB -0.471 37.987 38.487 -0.048 0.000 1.012 375 N HN 0.352 nan 8.380 nan 0.000 0.423 376 L N 0.669 121.806 121.223 -0.143 0.000 2.012 376 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 376 L C 2.340 179.128 176.870 -0.137 0.000 1.073 376 L CA 0.939 55.690 54.840 -0.148 0.000 0.748 376 L CB -0.274 41.649 42.059 -0.226 0.000 0.891 376 L HN 0.135 nan 8.230 nan 0.000 0.431 377 L N -0.240 120.851 121.223 -0.219 0.000 2.083 377 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 377 L C 2.554 179.368 176.870 -0.093 0.000 1.083 377 L CA 1.997 56.733 54.840 -0.173 0.000 0.752 377 L CB -0.746 41.125 42.059 -0.313 0.000 0.899 377 L HN 0.176 nan 8.230 nan 0.000 0.433 378 A N -0.672 122.092 122.820 -0.093 0.000 1.877 378 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 378 A C 2.002 179.563 177.584 -0.039 0.000 1.186 378 A CA 1.925 53.931 52.037 -0.051 0.000 0.620 378 A CB -0.861 18.113 19.000 -0.045 0.000 0.822 378 A HN 0.533 nan 8.150 nan 0.000 0.443 379 D N -0.541 119.833 120.400 -0.043 0.000 2.178 379 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 379 D C 1.804 178.089 176.300 -0.025 0.000 0.980 379 D CA 1.078 55.060 54.000 -0.031 0.000 0.842 379 D CB -0.325 40.455 40.800 -0.032 0.000 0.948 379 D HN 0.352 nan 8.370 nan 0.000 0.472 380 L N 1.184 122.393 121.223 -0.024 0.000 2.056 380 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 380 L C 1.974 178.834 176.870 -0.017 0.000 1.078 380 L CA 1.689 56.525 54.840 -0.008 0.000 0.749 380 L CB -0.188 41.882 42.059 0.018 0.000 0.901 380 L HN -0.174 nan 8.230 nan 0.000 0.433 381 K N -1.327 119.062 120.400 -0.018 0.000 2.057 381 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 381 K C 1.872 178.459 176.600 -0.022 0.000 1.049 381 K CA 1.863 58.140 56.287 -0.016 0.000 0.931 381 K CB -0.399 32.096 32.500 -0.009 0.000 0.714 381 K HN 0.345 nan 8.250 nan 0.000 0.440 382 T N 1.491 116.033 114.554 -0.021 0.000 2.803 382 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 382 T C 1.660 176.344 174.700 -0.027 0.000 1.052 382 T CA 1.329 63.416 62.100 -0.021 0.000 1.136 382 T CB -0.065 68.792 68.868 -0.019 0.000 0.864 382 T HN 0.264 nan 8.240 nan 0.000 0.467 383 M N 0.571 120.153 119.600 -0.031 0.000 2.388 383 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 383 M C 1.876 178.145 176.300 -0.053 0.000 1.088 383 M CA 0.869 56.146 55.300 -0.039 0.000 1.134 383 M CB 0.014 32.592 32.600 -0.037 0.000 1.384 383 M HN 0.042 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 -0.150 3.970 4.120 -0.000 0.000 0.248 384 V C 0.820 176.880 176.094 -0.057 0.000 1.051 384 V CA 1.295 63.555 62.300 -0.066 0.000 1.048 384 V CB -0.797 30.991 31.823 -0.059 0.000 0.666 384 V HN 0.500 nan 8.190 nan 0.000 0.456 385 E N -0.059 120.115 120.200 -0.044 0.000 2.342 385 E HA 0.319 4.669 4.350 -0.000 0.000 0.257 385 E C 1.068 177.644 176.600 -0.040 0.000 1.150 385 E CA 0.661 57.038 56.400 -0.039 0.000 0.926 385 E CB 0.345 30.027 29.700 -0.029 0.000 1.074 385 E HN 0.390 nan 8.360 nan 0.000 0.449 386 T N -1.592 112.939 114.554 -0.037 0.000 5.060 386 T HA -0.297 4.053 4.350 -0.000 0.000 0.309 386 T C 0.076 174.750 174.700 -0.043 0.000 1.248 386 T CA 1.466 63.544 62.100 -0.036 0.000 2.322 386 T CB -1.438 67.412 68.868 -0.030 0.000 1.982 386 T HN 0.513 nan 8.240 nan 0.000 0.955 387 K N 1.584 121.952 120.400 -0.052 0.000 2.383 387 K HA 0.227 4.547 4.320 -0.000 0.000 0.286 387 K C -0.115 176.450 176.600 -0.059 0.000 1.051 387 K CA -0.266 55.983 56.287 -0.063 0.000 0.974 387 K CB 0.362 32.818 32.500 -0.075 0.000 0.968 387 K HN 0.531 nan 8.250 nan 0.000 0.475 388 K N 3.604 123.968 120.400 -0.060 0.000 2.263 388 K HA 0.278 4.598 4.320 -0.000 0.000 0.272 388 K C -0.829 175.734 176.600 -0.061 0.000 1.033 388 K CA -0.702 55.553 56.287 -0.055 0.000 0.884 388 K CB 1.710 34.180 32.500 -0.049 0.000 1.107 388 K HN 0.251 nan 8.250 nan 0.000 0.460 389 V N 1.955 121.836 119.914 -0.056 0.000 2.715 389 V HA 0.279 4.399 4.120 -0.000 0.000 0.310 389 V C 0.447 176.513 176.094 -0.046 0.000 1.054 389 V CA -0.974 61.293 62.300 -0.056 0.000 0.928 389 V CB 1.938 33.729 31.823 -0.054 0.000 1.007 389 V HN 0.898 nan 8.190 nan 0.000 0.437 390 T N 0.003 114.529 114.554 -0.046 0.000 2.868 390 T HA 0.185 4.535 4.350 -0.000 0.000 0.292 390 T C 1.498 176.178 174.700 -0.032 0.000 1.028 390 T CA 0.190 62.267 62.100 -0.038 0.000 1.059 390 T CB 1.185 70.030 68.868 -0.039 0.000 0.991 390 T HN 0.923 nan 8.240 nan 0.000 0.531 391 S N 1.857 117.541 115.700 -0.027 0.000 2.381 391 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 391 S C 2.255 176.843 174.600 -0.021 0.000 1.052 391 S CA 1.799 59.986 58.200 -0.022 0.000 1.068 391 S CB -1.643 61.546 63.200 -0.019 0.000 0.918 391 S HN 1.077 nan 8.310 nan 0.000 0.448 392 S N 1.410 117.097 115.700 -0.021 0.000 2.370 392 S HA 0.229 4.699 4.470 -0.000 0.000 0.226 392 S C 1.841 176.429 174.600 -0.020 0.000 1.033 392 S CA 1.264 59.452 58.200 -0.020 0.000 1.011 392 S CB -1.062 62.126 63.200 -0.021 0.000 0.852 392 S HN 1.601 nan 8.310 nan 0.000 0.457 393 G N -0.398 108.386 108.800 -0.026 0.000 2.613 393 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.199 393 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.199 393 G C -0.103 174.773 174.900 -0.041 0.000 0.991 393 G CA -0.193 44.891 45.100 -0.027 0.000 0.756 393 G HN 0.549 nan 8.290 nan 0.000 0.515 394 V N 2.759 122.646 119.914 -0.045 0.000 2.686 394 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 394 V C 1.360 177.409 176.094 -0.075 0.000 1.055 394 V CA -0.371 61.893 62.300 -0.060 0.000 1.050 394 V CB 1.428 33.218 31.823 -0.056 0.000 0.984 394 V HN 0.321 nan 8.190 nan 0.000 0.482 395 L N 4.585 125.749 121.223 -0.097 0.000 2.473 395 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 395 L C -0.246 176.554 176.870 -0.117 0.000 1.215 395 L CA -0.100 54.673 54.840 -0.112 0.000 0.823 395 L CB 0.401 42.377 42.059 -0.138 0.000 1.099 395 L HN 0.455 nan 8.230 nan 0.000 0.483 396 L N 4.006 125.166 121.223 -0.105 0.000 2.353 396 L HA 0.416 4.756 4.340 -0.000 0.000 0.270 396 L C -0.839 175.971 176.870 -0.100 0.000 1.003 396 L CA -0.106 54.675 54.840 -0.097 0.000 0.862 396 L CB 1.068 43.085 42.059 -0.070 0.000 1.221 396 L HN 0.409 nan 8.230 nan 0.000 0.430 397 L N 3.739 124.885 121.223 -0.127 0.000 2.301 397 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 397 L C 0.858 177.680 176.870 -0.080 0.000 1.022 397 L CA -0.503 54.270 54.840 -0.112 0.000 0.854 397 L CB 1.142 43.103 42.059 -0.164 0.000 1.226 397 L HN 0.617 nan 8.230 nan 0.000 0.429 398 D N 2.535 122.907 120.400 -0.047 0.000 2.087 398 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 398 D C 0.425 176.728 176.300 0.005 0.000 0.980 398 D CA 0.776 54.763 54.000 -0.022 0.000 0.849 398 D CB -0.150 40.641 40.800 -0.016 0.000 1.001 398 D HN 0.534 nan 8.370 nan 0.000 0.452 399 N N -0.255 118.457 118.700 0.020 0.000 2.413 399 N HA -0.078 4.662 4.740 -0.000 0.000 0.266 399 N C 0.922 176.492 175.510 0.099 0.000 1.238 399 N CA -0.595 52.493 53.050 0.065 0.000 0.972 399 N CB 0.977 39.503 38.487 0.065 0.000 1.210 399 N HN 0.169 nan 8.380 nan 0.000 0.547 400 Y N 0.969 121.284 120.300 0.025 0.000 2.133 400 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 400 Y C 2.794 178.724 175.900 0.051 0.000 1.134 400 Y CA 2.822 60.949 58.100 0.045 0.000 1.133 400 Y CB -0.721 37.762 38.460 0.037 0.000 0.987 400 Y HN 0.697 nan 8.280 nan 0.000 0.502 401 S N -0.497 115.212 115.700 0.015 0.000 2.440 401 S HA -0.226 4.244 4.470 -0.000 0.000 0.240 401 S C 1.549 176.077 174.600 -0.119 0.000 1.014 401 S CA 1.865 60.005 58.200 -0.101 0.000 0.980 401 S CB -0.611 62.619 63.200 0.049 0.000 0.775 401 S HN 0.610 nan 8.310 nan 0.000 0.499 402 D N 1.042 121.400 120.400 -0.071 0.000 2.162 402 D HA 0.142 4.782 4.640 -0.000 0.000 0.205 402 D C 2.446 178.725 176.300 -0.036 0.000 0.964 402 D CA 0.773 54.746 54.000 -0.045 0.000 0.847 402 D CB -0.120 40.662 40.800 -0.029 0.000 0.988 402 D HN 0.400 nan 8.370 nan 0.000 0.480 403 R N 0.007 120.484 120.500 -0.039 0.000 2.073 403 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 403 R C 2.133 178.468 176.300 0.058 0.000 1.120 403 R CA 0.531 56.692 56.100 0.101 0.000 0.967 403 R CB -0.288 30.102 30.300 0.149 0.000 0.862 403 R HN 0.167 nan 8.270 nan 0.000 0.436 404 I N 1.409 121.819 120.570 -0.268 0.000 2.493 404 I HA -0.225 3.944 4.170 -0.000 0.000 0.254 404 I C 2.320 178.349 176.117 -0.146 0.000 1.160 404 I CA 1.411 62.517 61.300 -0.324 0.000 1.445 404 I CB -0.168 37.371 38.000 -0.769 0.000 1.086 404 I HN 0.138 nan 8.210 nan 0.000 0.433 405 Q N -0.538 119.199 119.800 -0.105 0.000 2.083 405 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 405 Q C 2.189 178.209 176.000 0.033 0.000 0.969 405 Q CA 1.797 57.577 55.803 -0.038 0.000 0.838 405 Q CB 0.094 28.812 28.738 -0.033 0.000 0.900 405 Q HN 0.431 nan 8.270 nan 0.000 0.436 406 V N 0.848 120.820 119.914 0.097 0.000 2.358 406 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 406 V C 2.230 178.438 176.094 0.189 0.000 1.047 406 V CA 1.354 63.788 62.300 0.223 0.000 1.035 406 V CB -0.450 31.573 31.823 0.334 0.000 0.658 406 V HN 0.394 nan 8.190 nan 0.000 0.452 407 L N -0.640 120.612 121.223 0.049 0.000 2.083 407 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 407 L C 2.668 179.492 176.870 -0.075 0.000 1.083 407 L CA 1.563 56.336 54.840 -0.113 0.000 0.752 407 L CB -0.532 41.405 42.059 -0.203 0.000 0.899 407 L HN 0.387 nan 8.230 nan 0.000 0.433 408 Q N -0.201 119.575 119.800 -0.040 0.000 1.993 408 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 408 Q C 2.089 178.070 176.000 -0.032 0.000 0.984 408 Q CA 1.531 57.310 55.803 -0.039 0.000 0.837 408 Q CB -0.085 28.629 28.738 -0.040 0.000 0.902 408 Q HN 0.481 nan 8.270 nan 0.000 0.423 409 N N 0.307 119.008 118.700 0.002 0.000 2.223 409 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 409 N C 1.708 177.106 175.510 -0.187 0.000 1.016 409 N CA 1.037 54.094 53.050 0.012 0.000 0.863 409 N CB -0.138 38.426 38.487 0.127 0.000 0.983 409 N HN 0.305 nan 8.380 nan 0.000 0.429 410 M N 0.713 120.165 119.600 -0.248 0.000 2.067 410 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 410 M C 1.823 177.874 176.300 -0.414 0.000 1.069 410 M CA 1.417 56.367 55.300 -0.583 0.000 1.117 410 M CB -0.001 32.408 32.600 -0.318 0.000 1.334 410 M HN -0.147 nan 8.290 nan 0.000 0.407 411 V N -0.128 119.648 119.914 -0.230 0.000 2.594 411 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 411 V C 2.302 178.295 176.094 -0.168 0.000 1.069 411 V CA 2.151 64.335 62.300 -0.194 0.000 1.082 411 V CB -1.326 30.411 31.823 -0.144 0.000 0.680 411 V HN 0.604 nan 8.190 nan 0.000 0.469 412 H N -0.538 118.396 119.070 -0.226 0.000 2.357 412 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 412 H C 2.237 177.431 175.328 -0.223 0.000 1.082 412 H CA 2.130 58.080 56.048 -0.165 0.000 1.342 412 H CB -0.496 29.203 29.762 -0.104 0.000 1.389 412 H HN 0.402 nan 8.280 nan 0.000 0.511 413 C N 0.266 119.285 119.300 -0.467 0.000 2.446 413 C HA 0.022 4.481 4.460 -0.000 0.000 0.277 413 C C 3.103 177.960 174.990 -0.221 0.000 1.275 413 C CA 0.988 59.571 59.018 -0.726 0.000 1.727 413 C CB -1.289 25.572 27.740 -1.466 0.000 2.010 413 C HN 0.779 nan 8.230 nan 0.000 0.486 414 A N 0.362 123.064 122.820 -0.197 0.000 1.902 414 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 414 A C 1.851 179.363 177.584 -0.120 0.000 1.181 414 A CA 2.354 54.355 52.037 -0.060 0.000 0.623 414 A CB -0.750 18.166 19.000 -0.139 0.000 0.818 414 A HN 0.566 nan 8.150 nan 0.000 0.443 415 D N -0.627 119.662 120.400 -0.184 0.000 2.218 415 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 415 D C 0.899 177.208 176.300 0.015 0.000 0.976 415 D CA 0.805 54.732 54.000 -0.121 0.000 0.853 415 D CB -0.094 40.634 40.800 -0.120 0.000 0.939 415 D HN 0.391 nan 8.370 nan 0.000 0.481 416 L N 0.312 121.515 121.223 -0.033 0.000 3.141 416 L HA 0.235 4.574 4.340 -0.000 0.000 0.263 416 L C 1.159 178.147 176.870 0.197 0.000 1.312 416 L CA -0.131 54.744 54.840 0.058 0.000 1.012 416 L CB 0.526 42.527 42.059 -0.097 0.000 1.408 416 L HN -0.022 nan 8.230 nan 0.000 0.559 417 S N -3.224 112.558 115.700 0.135 0.000 2.535 417 S HA 0.013 4.483 4.470 -0.000 0.000 0.214 417 S C 1.177 175.706 174.600 -0.118 0.000 0.980 417 S CA -0.135 58.152 58.200 0.145 0.000 0.907 417 S CB -0.199 63.115 63.200 0.190 0.000 0.790 417 S HN 0.518 nan 8.310 nan 0.000 0.510 418 N N 3.116 121.717 118.700 -0.164 0.000 2.037 418 N HA -0.083 4.657 4.740 -0.000 0.000 0.196 418 N C -1.320 173.937 175.510 -0.422 0.000 1.034 418 N CA 1.663 54.597 53.050 -0.194 0.000 0.861 418 N CB -1.033 37.414 38.487 -0.066 0.000 1.039 418 N HN 0.409 nan 8.380 nan 0.000 0.427 419 P HA -0.089 nan 4.420 nan 0.000 0.228 419 P C 0.960 177.887 177.300 -0.621 0.000 1.151 419 P CA 1.221 63.544 63.100 -1.295 0.000 0.770 419 P CB -0.085 31.208 31.700 -0.678 0.000 0.786 420 T N -5.509 108.797 114.554 -0.413 0.000 3.086 420 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 420 T C 0.846 175.545 174.700 -0.001 0.000 1.074 420 T CA -0.097 61.827 62.100 -0.294 0.000 0.988 420 T CB -0.170 68.335 68.868 -0.605 0.000 0.988 420 T HN -0.144 nan 8.240 nan 0.000 0.530 421 K N 2.005 122.377 120.400 -0.046 0.000 2.098 421 K HA 0.454 4.774 4.320 -0.000 0.000 0.244 421 K C -2.795 173.836 176.600 0.051 0.000 1.014 421 K CA -2.703 53.580 56.287 -0.006 0.000 0.917 421 K CB 0.125 32.567 32.500 -0.097 0.000 1.072 421 K HN 0.024 nan 8.250 nan 0.000 0.477 422 P HA -0.074 nan 4.420 nan 0.000 0.264 422 P C 0.926 178.249 177.300 0.037 0.000 1.183 422 P CA -0.000 63.118 63.100 0.030 0.000 0.763 422 P CB 0.381 32.085 31.700 0.006 0.000 0.807 423 L N 3.876 125.090 121.223 -0.014 0.000 2.051 423 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 423 L C 2.276 179.055 176.870 -0.152 0.000 1.076 423 L CA 1.978 56.756 54.840 -0.105 0.000 0.758 423 L CB -1.059 40.780 42.059 -0.368 0.000 0.890 423 L HN 0.473 nan 8.230 nan 0.000 0.433 424 Q N -0.936 118.779 119.800 -0.141 0.000 2.096 424 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 424 Q C 2.259 178.198 176.000 -0.103 0.000 0.982 424 Q CA 2.183 57.904 55.803 -0.136 0.000 0.850 424 Q CB -0.140 28.549 28.738 -0.081 0.000 0.901 424 Q HN 0.631 nan 8.270 nan 0.000 0.422 425 L N -0.508 120.692 121.223 -0.039 0.000 2.007 425 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 425 L C 2.527 179.516 176.870 0.199 0.000 1.073 425 L CA 1.238 56.087 54.840 0.015 0.000 0.744 425 L CB -0.886 41.197 42.059 0.040 0.000 0.898 425 L HN 0.313 nan 8.230 nan 0.000 0.435 426 Y N 1.707 122.100 120.300 0.156 0.000 2.069 426 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 426 Y C 2.727 178.769 175.900 0.236 0.000 1.175 426 Y CA 1.663 59.928 58.100 0.274 0.000 1.134 426 Y CB -0.622 37.948 38.460 0.184 0.000 0.965 426 Y HN 0.071 nan 8.280 nan 0.000 0.498 427 R N -0.163 120.351 120.500 0.024 0.000 2.105 427 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 427 R C 2.302 178.572 176.300 -0.050 0.000 1.135 427 R CA 1.824 57.870 56.100 -0.090 0.000 0.967 427 R CB -0.417 29.744 30.300 -0.231 0.000 0.861 427 R HN 0.559 nan 8.270 nan 0.000 0.442 428 Q N -0.620 119.093 119.800 -0.145 0.000 2.119 428 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 428 Q C 1.842 177.736 176.000 -0.177 0.000 0.972 428 Q CA 1.491 57.082 55.803 -0.354 0.000 0.847 428 Q CB -0.122 28.097 28.738 -0.865 0.000 0.903 428 Q HN 0.475 nan 8.270 nan 0.000 0.433 429 W N 0.613 121.996 121.300 0.139 0.000 2.355 429 W HA -0.163 4.497 4.660 -0.000 0.000 0.309 429 W C 2.501 179.097 176.519 0.127 0.000 1.206 429 W CA 1.123 58.616 57.345 0.247 0.000 1.284 429 W CB -0.350 29.317 29.460 0.346 0.000 1.145 429 W HN 0.070 nan 8.180 nan 0.000 0.502 430 T N 0.103 114.837 114.554 0.300 0.000 2.759 430 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 430 T C 1.022 175.697 174.700 -0.043 0.000 1.042 430 T CA 1.826 63.956 62.100 0.050 0.000 1.140 430 T CB -0.509 68.346 68.868 -0.023 0.000 0.864 430 T HN 0.075 nan 8.240 nan 0.000 0.455 431 D N 0.797 121.192 120.400 -0.009 0.000 2.117 431 D HA -0.020 4.620 4.640 -0.000 0.000 0.198 431 D C 2.414 178.670 176.300 -0.073 0.000 0.982 431 D CA 0.930 54.901 54.000 -0.048 0.000 0.828 431 D CB -0.208 40.556 40.800 -0.060 0.000 0.967 431 D HN 0.335 nan 8.370 nan 0.000 0.464 432 R N -0.014 120.480 120.500 -0.010 0.000 2.066 432 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 432 R C 2.307 178.564 176.300 -0.071 0.000 1.131 432 R CA 0.559 56.677 56.100 0.029 0.000 0.955 432 R CB -0.341 30.071 30.300 0.187 0.000 0.851 432 R HN 0.116 nan 8.270 nan 0.000 0.432 433 I N 0.504 120.967 120.570 -0.179 0.000 2.286 433 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 433 I C 1.761 177.300 176.117 -0.965 0.000 1.115 433 I CA 1.560 62.414 61.300 -0.744 0.000 1.392 433 I CB 0.018 37.351 38.000 -1.111 0.000 1.065 433 I HN 0.136 nan 8.210 nan 0.000 0.418 434 M N -0.554 118.634 119.600 -0.687 0.000 2.254 434 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 434 M C 2.174 178.024 176.300 -0.750 0.000 1.066 434 M CA 1.246 56.061 55.300 -0.809 0.000 1.123 434 M CB -1.389 30.867 32.600 -0.572 0.000 1.388 434 M HN 0.359 nan 8.290 nan 0.000 0.425 435 E N 0.340 120.335 120.200 -0.343 0.000 2.204 435 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 435 E C 1.841 178.394 176.600 -0.078 0.000 0.989 435 E CA 0.991 57.325 56.400 -0.109 0.000 0.824 435 E CB 0.208 29.890 29.700 -0.031 0.000 0.756 435 E HN 0.590 nan 8.360 nan 0.000 0.477 436 E N -0.803 119.303 120.200 -0.155 0.000 2.140 436 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 436 E C 1.670 178.312 176.600 0.069 0.000 0.973 436 E CA 0.193 56.573 56.400 -0.032 0.000 0.829 436 E CB 0.038 29.721 29.700 -0.028 0.000 0.781 436 E HN 0.184 nan 8.360 nan 0.000 0.466 437 F N 0.475 120.278 119.950 -0.244 0.000 2.134 437 F HA -0.161 4.365 4.527 -0.000 0.000 0.299 437 F C 1.988 177.727 175.800 -0.101 0.000 1.097 437 F CA 0.831 58.692 58.000 -0.233 0.000 1.264 437 F CB -0.968 37.810 39.000 -0.370 0.000 1.001 437 F HN 0.105 nan 8.300 nan 0.000 0.479 438 F N 0.044 120.077 119.950 0.139 0.000 2.102 438 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 438 F C -0.213 175.590 175.800 0.005 0.000 1.105 438 F CA 0.766 58.788 58.000 0.037 0.000 1.239 438 F CB -2.708 36.290 39.000 -0.002 0.000 0.991 438 F HN 0.008 nan 8.300 nan 0.000 0.474 439 P HA -0.182 nan 4.420 nan 0.000 0.220 439 P C 1.683 178.997 177.300 0.024 0.000 1.148 439 P CA 1.491 64.645 63.100 0.090 0.000 0.803 439 P CB -0.159 31.581 31.700 0.068 0.000 0.782 440 Q N -0.426 119.370 119.800 -0.006 0.000 2.083 440 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 440 Q C 2.181 178.162 176.000 -0.032 0.000 0.969 440 Q CA 1.790 57.500 55.803 -0.155 0.000 0.838 440 Q CB -0.968 27.650 28.738 -0.199 0.000 0.900 440 Q HN 0.148 nan 8.270 nan 0.000 0.436 441 G N 0.682 109.518 108.800 0.060 0.000 2.442 441 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 441 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 441 G C 0.948 175.896 174.900 0.081 0.000 1.141 441 G CA 1.079 46.234 45.100 0.092 0.000 0.763 441 G HN 0.372 nan 8.290 nan 0.000 0.554 442 D N 0.364 120.806 120.400 0.069 0.000 2.097 442 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 442 D C 2.676 179.022 176.300 0.078 0.000 0.984 442 D CA 0.427 54.463 54.000 0.059 0.000 0.826 442 D CB -0.213 40.616 40.800 0.049 0.000 0.973 442 D HN 0.075 nan 8.370 nan 0.000 0.460 443 R N 0.933 121.478 120.500 0.075 0.000 2.103 443 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 443 R C 2.087 178.514 176.300 0.213 0.000 1.142 443 R CA 0.994 57.170 56.100 0.127 0.000 0.960 443 R CB -0.461 29.877 30.300 0.064 0.000 0.858 443 R HN 0.480 nan 8.270 nan 0.000 0.439 444 E N -0.213 120.124 120.200 0.229 0.000 2.150 444 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 444 E C 2.145 178.822 176.600 0.128 0.000 0.985 444 E CA 0.494 57.030 56.400 0.227 0.000 0.814 444 E CB -0.118 29.712 29.700 0.216 0.000 0.752 444 E HN 0.235 nan 8.360 nan 0.000 0.466 445 R N 1.133 121.696 120.500 0.105 0.000 2.092 445 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 445 R C 1.920 178.263 176.300 0.073 0.000 1.119 445 R CA 1.391 57.540 56.100 0.081 0.000 0.970 445 R CB 0.119 30.466 30.300 0.079 0.000 0.864 445 R HN 0.180 nan 8.270 nan 0.000 0.440 446 E N -0.245 120.003 120.200 0.080 0.000 2.028 446 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 446 E C 2.024 178.661 176.600 0.062 0.000 0.988 446 E CA 0.787 57.228 56.400 0.068 0.000 0.799 446 E CB -0.036 29.709 29.700 0.075 0.000 0.755 446 E HN 0.157 nan 8.360 nan 0.000 0.447 447 R N -0.298 120.248 120.500 0.077 0.000 2.200 447 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 447 R C 1.483 177.802 176.300 0.032 0.000 1.127 447 R CA 1.083 57.213 56.100 0.051 0.000 0.989 447 R CB -0.454 29.875 30.300 0.048 0.000 0.869 447 R HN 0.458 nan 8.270 nan 0.000 0.459 448 G N 0.361 109.186 108.800 0.041 0.000 2.141 448 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 448 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 448 G C 0.201 175.117 174.900 0.026 0.000 0.982 448 G CA 0.403 45.522 45.100 0.030 0.000 0.662 448 G HN 0.222 nan 8.290 nan 0.000 0.527 449 M N 0.275 119.895 119.600 0.033 0.000 2.202 449 M HA 0.447 4.927 4.480 -0.000 0.000 0.316 449 M C 0.733 177.055 176.300 0.037 0.000 1.138 449 M CA -0.425 54.890 55.300 0.025 0.000 1.151 449 M CB 0.481 33.094 32.600 0.023 0.000 1.422 449 M HN 0.260 nan 8.290 nan 0.000 0.471 450 E N 2.016 122.233 120.200 0.027 0.000 2.415 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.260 450 E C -0.980 175.648 176.600 0.045 0.000 1.016 450 E CA -0.143 56.275 56.400 0.030 0.000 0.924 450 E CB 0.291 30.002 29.700 0.018 0.000 0.961 450 E HN 0.310 nan 8.360 nan 0.000 0.459 451 I N 4.451 125.052 120.570 0.051 0.000 2.598 451 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 451 I C 0.445 176.588 176.117 0.043 0.000 1.140 451 I CA 0.157 61.493 61.300 0.060 0.000 1.420 451 I CB 0.006 38.044 38.000 0.063 0.000 1.387 451 I HN 0.517 nan 8.210 nan 0.000 0.553 452 S N 8.785 124.508 115.700 0.038 0.000 2.573 452 S HA 0.126 4.596 4.470 -0.000 0.000 0.277 452 S C -1.924 172.666 174.600 -0.016 0.000 1.346 452 S CA -0.598 57.600 58.200 -0.003 0.000 1.034 452 S CB 0.126 63.303 63.200 -0.039 0.000 0.879 452 S HN 0.510 nan 8.310 nan 0.000 0.528 453 P HA 0.071 nan 4.420 nan 0.000 0.271 453 P C 0.488 177.762 177.300 -0.043 0.000 1.218 453 P CA 0.196 63.287 63.100 -0.015 0.000 0.780 453 P CB 0.424 32.114 31.700 -0.016 0.000 0.901 454 M N -0.601 119.020 119.600 0.036 0.000 2.872 454 M HA -0.246 4.234 4.480 -0.000 0.000 0.170 454 M C 0.980 177.371 176.300 0.153 0.000 0.663 454 M CA 1.610 56.963 55.300 0.088 0.000 0.650 454 M CB -2.493 30.121 32.600 0.022 0.000 2.358 454 M HN 0.344 nan 8.290 nan 0.000 0.271 455 C N 0.696 120.030 119.300 0.057 0.000 2.576 455 C HA 0.105 4.565 4.460 -0.000 0.000 0.267 455 C C 0.904 176.082 174.990 0.314 0.000 1.364 455 C CA 0.157 59.264 59.018 0.147 0.000 1.723 455 C CB -1.160 26.566 27.740 -0.023 0.000 1.778 455 C HN 0.427 nan 8.230 nan 0.000 0.572 456 D N 1.230 121.771 120.400 0.235 0.000 2.393 456 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 456 D C 1.374 177.648 176.300 -0.044 0.000 1.192 456 D CA 0.071 54.135 54.000 0.106 0.000 0.882 456 D CB 0.386 41.230 40.800 0.073 0.000 1.038 456 D HN 0.213 nan 8.370 nan 0.000 0.499 457 K N 2.924 123.083 120.400 -0.402 0.000 2.127 457 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 457 K C 0.646 176.800 176.600 -0.744 0.000 1.047 457 K CA 1.281 56.895 56.287 -1.122 0.000 0.927 457 K CB 0.026 31.910 32.500 -1.026 0.000 0.716 457 K HN 0.596 nan 8.250 nan 0.000 0.450 458 H N -0.806 118.139 119.070 -0.208 0.000 2.539 458 H HA 0.149 4.705 4.556 -0.000 0.000 0.269 458 H C 0.309 175.601 175.328 -0.060 0.000 0.980 458 H CA 0.345 56.321 56.048 -0.121 0.000 1.152 458 H CB 0.411 30.128 29.762 -0.075 0.000 1.407 458 H HN 0.241 nan 8.280 nan 0.000 0.564 459 N N 0.350 119.073 118.700 0.039 0.000 2.471 459 N HA 0.206 4.946 4.740 -0.000 0.000 0.270 459 N C -0.438 175.123 175.510 0.085 0.000 1.490 459 N CA 0.015 53.104 53.050 0.065 0.000 0.850 459 N CB 1.439 39.969 38.487 0.071 0.000 1.411 459 N HN 0.091 nan 8.380 nan 0.000 0.488 460 A N 0.266 123.147 122.820 0.102 0.000 2.304 460 A HA 0.659 4.978 4.320 -0.000 0.000 0.301 460 A C 0.301 177.973 177.584 0.146 0.000 1.132 460 A CA -0.168 51.982 52.037 0.187 0.000 0.819 460 A CB 0.623 19.863 19.000 0.401 0.000 1.094 460 A HN 0.072 nan 8.150 nan 0.000 0.492 461 S N 1.678 117.461 115.700 0.137 0.000 2.062 461 S HA 0.222 4.692 4.470 -0.000 0.000 0.163 461 S C 1.178 175.845 174.600 0.110 0.000 1.612 461 S CA -0.478 57.788 58.200 0.110 0.000 1.251 461 S CB 0.484 63.738 63.200 0.090 0.000 1.174 461 S HN 0.537 nan 8.310 nan 0.000 0.428 462 V N 1.655 121.645 119.914 0.128 0.000 2.280 462 V HA -0.339 3.781 4.120 -0.000 0.000 0.258 462 V C 2.347 178.478 176.094 0.061 0.000 1.081 462 V CA 2.225 64.581 62.300 0.093 0.000 1.070 462 V CB -0.624 31.276 31.823 0.127 0.000 0.666 462 V HN 0.521 nan 8.190 nan 0.000 0.450 463 E N -0.011 120.269 120.200 0.134 0.000 2.031 463 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 463 E C 2.221 178.883 176.600 0.104 0.000 0.994 463 E CA 1.339 57.857 56.400 0.197 0.000 0.800 463 E CB -0.353 29.464 29.700 0.195 0.000 0.752 463 E HN 0.594 nan 8.360 nan 0.000 0.447 464 K N 0.287 120.743 120.400 0.093 0.000 2.063 464 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 464 K C 2.365 179.022 176.600 0.095 0.000 1.048 464 K CA 1.430 57.772 56.287 0.091 0.000 0.928 464 K CB -0.217 32.337 32.500 0.091 0.000 0.713 464 K HN -0.038 nan 8.250 nan 0.000 0.442 465 S N 1.040 116.789 115.700 0.083 0.000 2.370 465 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 465 S C 1.926 176.583 174.600 0.095 0.000 1.033 465 S CA 1.193 59.449 58.200 0.094 0.000 1.011 465 S CB -0.161 63.077 63.200 0.064 0.000 0.852 465 S HN 0.267 nan 8.310 nan 0.000 0.457 466 Q N 0.647 120.436 119.800 -0.018 0.000 2.079 466 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 466 Q C 2.487 178.551 176.000 0.107 0.000 0.974 466 Q CA 0.982 56.770 55.803 -0.026 0.000 0.840 466 Q CB -0.931 27.466 28.738 -0.568 0.000 0.898 466 Q HN 0.455 nan 8.270 nan 0.000 0.430 467 V N 0.474 120.435 119.914 0.077 0.000 2.407 467 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 467 V C 2.289 178.389 176.094 0.011 0.000 1.055 467 V CA 1.967 64.315 62.300 0.080 0.000 1.049 467 V CB -1.238 30.633 31.823 0.079 0.000 0.662 467 V HN 0.435 nan 8.190 nan 0.000 0.455 468 G N -0.876 107.967 108.800 0.070 0.000 2.404 468 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 468 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 468 G C 1.528 176.504 174.900 0.126 0.000 1.174 468 G CA 0.851 45.991 45.100 0.066 0.000 0.780 468 G HN 0.445 nan 8.290 nan 0.000 0.537 469 F N 1.707 121.703 119.950 0.078 0.000 2.120 469 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 469 F C 2.414 178.242 175.800 0.046 0.000 1.095 469 F CA 1.067 59.120 58.000 0.087 0.000 1.249 469 F CB -0.240 38.797 39.000 0.062 0.000 0.995 469 F HN 0.120 nan 8.300 nan 0.000 0.480 470 I N -0.245 120.287 120.570 -0.063 0.000 2.286 470 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 470 I C 2.037 178.082 176.117 -0.119 0.000 1.104 470 I CA 1.367 62.587 61.300 -0.133 0.000 1.397 470 I CB -0.619 37.392 38.000 0.019 0.000 1.072 470 I HN 0.022 nan 8.210 nan 0.000 0.417 471 D N 0.396 120.658 120.400 -0.231 0.000 2.117 471 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 471 D C 2.026 178.122 176.300 -0.339 0.000 0.987 471 D CA 1.728 55.499 54.000 -0.380 0.000 0.829 471 D CB -0.206 40.183 40.800 -0.686 0.000 0.961 471 D HN 0.363 nan 8.370 nan 0.000 0.460 472 Y N -0.335 119.995 120.300 0.051 0.000 2.397 472 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 472 Y C 2.045 177.974 175.900 0.048 0.000 1.115 472 Y CA 0.145 58.284 58.100 0.065 0.000 1.208 472 Y CB 0.210 38.720 38.460 0.083 0.000 1.046 472 Y HN -0.049 nan 8.280 nan 0.000 0.552 473 I N -2.019 118.567 120.570 0.026 0.000 3.632 473 I HA 0.000 4.170 4.170 -0.000 0.000 0.246 473 I C 2.108 178.120 176.117 -0.175 0.000 1.125 473 I CA 0.433 61.645 61.300 -0.147 0.000 1.519 473 I CB -1.173 36.604 38.000 -0.371 0.000 1.555 473 I HN -0.108 nan 8.210 nan 0.000 0.452 474 V N 1.846 121.524 119.914 -0.393 0.000 2.255 474 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 474 V C 2.640 178.787 176.094 0.088 0.000 1.051 474 V CA 2.363 64.553 62.300 -0.184 0.000 1.018 474 V CB -1.165 30.452 31.823 -0.344 0.000 0.641 474 V HN 0.490 nan 8.190 nan 0.000 0.445 475 H N 0.918 119.985 119.070 -0.005 0.000 2.321 475 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 475 H C 0.103 175.501 175.328 0.117 0.000 1.087 475 H CA 2.277 58.369 56.048 0.072 0.000 1.319 475 H CB -1.060 28.710 29.762 0.014 0.000 1.379 475 H HN 0.319 nan 8.280 nan 0.000 0.501 476 P HA -0.155 nan 4.420 nan 0.000 0.215 476 P C 1.934 179.317 177.300 0.140 0.000 1.153 476 P CA 1.004 64.227 63.100 0.205 0.000 0.853 476 P CB -0.157 31.672 31.700 0.214 0.000 0.788 477 L N -1.751 119.557 121.223 0.143 0.000 2.005 477 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 477 L C 2.087 178.949 176.870 -0.015 0.000 1.072 477 L CA 1.772 56.656 54.840 0.074 0.000 0.744 477 L CB -1.503 40.590 42.059 0.058 0.000 0.895 477 L HN -0.057 nan 8.230 nan 0.000 0.433 478 W N 0.503 121.788 121.300 -0.024 0.000 2.374 478 W HA -0.152 4.508 4.660 -0.000 0.000 0.288 478 W C 2.667 179.164 176.519 -0.038 0.000 1.218 478 W CA 1.551 58.879 57.345 -0.029 0.000 1.245 478 W CB -0.114 29.267 29.460 -0.132 0.000 1.126 478 W HN 0.358 nan 8.180 nan 0.000 0.545 479 E N -0.363 119.867 120.200 0.050 0.000 2.077 479 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 479 E C 1.859 178.502 176.600 0.072 0.000 0.989 479 E CA 2.058 58.457 56.400 -0.003 0.000 0.800 479 E CB -0.194 29.484 29.700 -0.036 0.000 0.746 479 E HN 0.082 nan 8.360 nan 0.000 0.452 480 T N 0.811 115.410 114.554 0.076 0.000 2.777 480 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 480 T C 1.260 175.990 174.700 0.051 0.000 1.040 480 T CA 1.149 63.282 62.100 0.055 0.000 1.141 480 T CB -0.500 68.398 68.868 0.050 0.000 0.868 480 T HN 0.441 nan 8.240 nan 0.000 0.444 481 W N 2.193 123.440 121.300 -0.087 0.000 2.358 481 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 481 W C 2.459 178.963 176.519 -0.026 0.000 1.208 481 W CA 1.218 58.493 57.345 -0.116 0.000 1.274 481 W CB -0.521 28.753 29.460 -0.311 0.000 1.138 481 W HN 0.303 nan 8.180 nan 0.000 0.515 482 A N 0.566 123.460 122.820 0.123 0.000 1.978 482 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 482 A C 1.584 179.157 177.584 -0.018 0.000 1.170 482 A CA 2.278 54.351 52.037 0.060 0.000 0.636 482 A CB -0.996 18.078 19.000 0.124 0.000 0.810 482 A HN 0.297 nan 8.150 nan 0.000 0.448 483 D N -0.757 119.632 120.400 -0.018 0.000 2.084 483 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 483 D C 1.833 178.076 176.300 -0.095 0.000 0.985 483 D CA 1.156 55.148 54.000 -0.013 0.000 0.826 483 D CB -0.254 40.531 40.800 -0.025 0.000 0.978 483 D HN 0.296 nan 8.370 nan 0.000 0.456 484 L N 0.432 121.520 121.223 -0.224 0.000 2.043 484 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 484 L C 1.673 178.339 176.870 -0.341 0.000 1.075 484 L CA 1.396 56.047 54.840 -0.316 0.000 0.752 484 L CB -0.223 41.544 42.059 -0.487 0.000 0.891 484 L HN 0.132 nan 8.230 nan 0.000 0.432 485 V N -3.160 116.485 119.914 -0.449 0.000 3.177 485 V HA 0.178 4.298 4.120 -0.000 0.000 0.342 485 V C 0.938 176.936 176.094 -0.160 0.000 1.379 485 V CA -0.674 61.428 62.300 -0.330 0.000 1.191 485 V CB -1.500 30.065 31.823 -0.431 0.000 1.167 485 V HN 0.380 nan 8.190 nan 0.000 0.471 486 H N 4.473 123.439 119.070 -0.173 0.000 3.167 486 H HA 0.097 4.653 4.556 -0.000 0.000 0.306 486 H C -1.920 173.360 175.328 -0.080 0.000 0.965 486 H CA 0.177 56.162 56.048 -0.104 0.000 1.408 486 H CB 1.656 31.366 29.762 -0.086 0.000 1.406 486 H HN 0.401 nan 8.280 nan 0.000 0.576 487 P HA 0.145 nan 4.420 nan 0.000 0.285 487 P C -0.026 177.086 177.300 -0.313 0.000 1.758 487 P CA -0.351 62.297 63.100 -0.753 0.000 1.278 487 P CB 0.464 31.562 31.700 -1.004 0.000 1.620 488 D N 1.379 121.664 120.400 -0.193 0.000 2.221 488 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 488 D C 1.584 177.823 176.300 -0.101 0.000 0.982 488 D CA 1.301 55.232 54.000 -0.116 0.000 0.857 488 D CB -0.154 40.604 40.800 -0.069 0.000 0.934 488 D HN 0.280 nan 8.370 nan 0.000 0.475 489 A N 0.245 123.018 122.820 -0.079 0.000 2.345 489 A HA 0.029 4.348 4.320 -0.000 0.000 0.225 489 A C 1.869 179.405 177.584 -0.078 0.000 1.243 489 A CA 0.011 52.032 52.037 -0.026 0.000 0.875 489 A CB 0.115 19.231 19.000 0.193 0.000 0.929 489 A HN -0.064 nan 8.150 nan 0.000 0.502 490 Q N 1.076 120.804 119.800 -0.120 0.000 2.096 490 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 490 Q C 1.185 177.128 176.000 -0.096 0.000 0.982 490 Q CA 2.331 58.071 55.803 -0.106 0.000 0.850 490 Q CB -0.225 28.434 28.738 -0.132 0.000 0.901 490 Q HN 0.624 nan 8.270 nan 0.000 0.422 491 D N -0.577 119.752 120.400 -0.120 0.000 2.117 491 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 491 D C 1.938 178.141 176.300 -0.162 0.000 0.982 491 D CA 1.210 55.141 54.000 -0.115 0.000 0.828 491 D CB -0.118 40.615 40.800 -0.111 0.000 0.967 491 D HN 0.362 nan 8.370 nan 0.000 0.464 492 I N 0.875 121.281 120.570 -0.274 0.000 2.208 492 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 492 I C 2.634 178.567 176.117 -0.307 0.000 1.097 492 I CA 0.634 61.686 61.300 -0.413 0.000 1.363 492 I CB -0.194 37.371 38.000 -0.725 0.000 1.051 492 I HN 0.015 nan 8.210 nan 0.000 0.413 493 L N 0.519 121.628 121.223 -0.191 0.000 2.017 493 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 493 L C 2.256 179.092 176.870 -0.057 0.000 1.073 493 L CA 1.645 56.417 54.840 -0.113 0.000 0.745 493 L CB -0.497 41.542 42.059 -0.034 0.000 0.894 493 L HN 0.304 nan 8.230 nan 0.000 0.432 494 D N -0.826 119.547 120.400 -0.044 0.000 2.104 494 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 494 D C 2.042 178.341 176.300 -0.002 0.000 0.994 494 D CA 1.860 55.857 54.000 -0.005 0.000 0.830 494 D CB -0.290 40.504 40.800 -0.010 0.000 0.959 494 D HN 0.310 nan 8.370 nan 0.000 0.452 495 T N 1.510 116.042 114.554 -0.036 0.000 2.720 495 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 495 T C 1.949 176.646 174.700 -0.006 0.000 1.037 495 T CA 0.633 62.724 62.100 -0.015 0.000 1.144 495 T CB -0.387 68.466 68.868 -0.026 0.000 0.864 495 T HN 0.035 nan 8.240 nan 0.000 0.444 496 L N 1.624 122.806 121.223 -0.068 0.000 1.989 496 L HA -0.113 4.226 4.340 -0.000 0.000 0.211 496 L C 2.281 179.196 176.870 0.074 0.000 1.071 496 L CA 1.862 56.667 54.840 -0.059 0.000 0.749 496 L CB -0.736 41.231 42.059 -0.152 0.000 0.890 496 L HN 0.288 nan 8.230 nan 0.000 0.431 497 E N -0.745 119.516 120.200 0.102 0.000 2.153 497 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 497 E C 1.765 178.440 176.600 0.125 0.000 0.988 497 E CA 1.186 57.665 56.400 0.133 0.000 0.811 497 E CB -0.210 29.569 29.700 0.130 0.000 0.746 497 E HN 0.580 nan 8.360 nan 0.000 0.466 498 D N 0.748 121.215 120.400 0.112 0.000 2.097 498 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 498 D C 1.667 178.089 176.300 0.203 0.000 0.984 498 D CA 0.758 54.836 54.000 0.130 0.000 0.826 498 D CB -0.345 40.513 40.800 0.096 0.000 0.973 498 D HN 0.079 nan 8.370 nan 0.000 0.460 499 N N 0.869 119.703 118.700 0.223 0.000 2.223 499 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 499 N C 1.771 177.578 175.510 0.494 0.000 1.016 499 N CA 0.400 53.676 53.050 0.377 0.000 0.863 499 N CB -0.168 38.590 38.487 0.452 0.000 0.983 499 N HN 0.275 nan 8.380 nan 0.000 0.429 500 R N 1.237 121.944 120.500 0.346 0.000 2.066 500 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 500 R C 1.271 177.738 176.300 0.278 0.000 1.131 500 R CA 1.095 57.382 56.100 0.312 0.000 0.955 500 R CB 0.135 30.541 30.300 0.177 0.000 0.851 500 R HN 0.048 nan 8.270 nan 0.000 0.432 501 E N -0.161 120.170 120.200 0.218 0.000 2.110 501 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 501 E C 1.438 178.142 176.600 0.173 0.000 0.988 501 E CA 1.015 57.509 56.400 0.158 0.000 0.804 501 E CB -0.461 29.312 29.700 0.122 0.000 0.745 501 E HN 0.471 nan 8.360 nan 0.000 0.458 502 W N 0.588 121.928 121.300 0.066 0.000 2.354 502 W HA -0.253 4.407 4.660 -0.000 0.000 0.315 502 W C 2.024 178.518 176.519 -0.042 0.000 1.206 502 W CA 1.607 58.942 57.345 -0.015 0.000 1.290 502 W CB -0.671 28.748 29.460 -0.068 0.000 1.152 502 W HN 0.056 nan 8.180 nan 0.000 0.489 503 Y N 0.662 121.140 120.300 0.296 0.000 2.274 503 Y HA -0.285 4.265 4.550 -0.000 0.000 0.290 503 Y C 2.655 178.528 175.900 -0.045 0.000 1.145 503 Y CA 2.245 60.407 58.100 0.103 0.000 1.203 503 Y CB -1.131 37.468 38.460 0.231 0.000 0.984 503 Y HN 0.103 nan 8.280 nan 0.000 0.533 504 Q N -0.013 119.877 119.800 0.150 0.000 2.020 504 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 504 Q C 2.277 178.254 176.000 -0.038 0.000 0.982 504 Q CA 2.472 58.312 55.803 0.062 0.000 0.838 504 Q CB -0.471 28.304 28.738 0.063 0.000 0.899 504 Q HN 0.303 nan 8.270 nan 0.000 0.423 505 S N -0.394 115.236 115.700 -0.116 0.000 2.370 505 S HA -0.143 4.326 4.470 -0.000 0.000 0.226 505 S C 1.867 176.321 174.600 -0.243 0.000 1.033 505 S CA 1.568 59.660 58.200 -0.180 0.000 1.011 505 S CB -0.639 62.417 63.200 -0.240 0.000 0.852 505 S HN 0.556 nan 8.310 nan 0.000 0.457 506 T N 2.103 116.429 114.554 -0.380 0.000 3.051 506 T HA 0.115 4.465 4.350 -0.000 0.000 0.269 506 T C 0.698 175.302 174.700 -0.159 0.000 1.127 506 T CA 0.403 62.276 62.100 -0.377 0.000 1.107 506 T CB -0.448 68.056 68.868 -0.607 0.000 0.898 506 T HN 0.348 nan 8.240 nan 0.000 0.517 507 I N 3.011 123.532 120.570 -0.082 0.000 2.664 507 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 507 I C -2.176 173.924 176.117 -0.028 0.000 1.154 507 I CA -2.014 59.275 61.300 -0.018 0.000 1.402 507 I CB 0.223 38.231 38.000 0.013 0.000 1.395 507 I HN -0.110 nan 8.210 nan 0.000 0.545 508 P HA -0.095 nan 4.420 nan 0.000 0.261 508 P C -0.704 176.591 177.300 -0.009 0.000 1.173 508 P CA 0.212 63.303 63.100 -0.016 0.000 0.760 508 P CB 0.307 32.006 31.700 -0.001 0.000 0.783 509 Q N 2.161 121.952 119.800 -0.015 0.000 2.834 509 Q HA 0.331 4.671 4.340 -0.000 0.000 0.271 509 Q C -0.125 175.872 176.000 -0.005 0.000 1.196 509 Q CA -0.046 55.752 55.803 -0.009 0.000 1.063 509 Q CB 0.311 29.040 28.738 -0.015 0.000 1.265 509 Q HN 0.550 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.001 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517