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_E DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 184 E N 2.787 122.981 120.200 -0.010 0.000 2.004 184 E HA -0.135 4.215 4.350 0.000 0.000 0.193 184 E C 1.888 178.481 176.600 -0.012 0.000 0.985 184 E CA 2.193 58.587 56.400 -0.010 0.000 0.832 184 E CB -0.176 29.517 29.700 -0.012 0.000 0.787 184 E HN 0.613 nan 8.360 nan 0.000 0.466 185 Q N 0.545 120.337 119.800 -0.014 0.000 2.472 185 Q HA 0.085 4.425 4.340 0.000 0.000 0.208 185 Q C 1.557 177.548 176.000 -0.015 0.000 0.958 185 Q CA 1.098 56.891 55.803 -0.017 0.000 0.932 185 Q CB -0.279 28.446 28.738 -0.021 0.000 1.007 185 Q HN 0.478 nan 8.270 nan 0.000 0.508 186 E N 0.859 121.052 120.200 -0.012 0.000 2.401 186 E HA -0.148 4.202 4.350 0.000 0.000 0.199 186 E C 0.763 177.359 176.600 -0.005 0.000 1.023 186 E CA 0.880 57.274 56.400 -0.009 0.000 0.859 186 E CB 0.092 29.787 29.700 -0.009 0.000 0.780 186 E HN 0.471 nan 8.360 nan 0.000 0.523 187 D N -0.204 120.193 120.400 -0.006 0.000 2.183 187 D HA -0.076 4.564 4.640 0.000 0.000 0.205 187 D C 2.038 178.336 176.300 -0.004 0.000 0.962 187 D CA 0.659 54.657 54.000 -0.003 0.000 0.849 187 D CB 0.164 40.962 40.800 -0.003 0.000 0.978 187 D HN 0.065 nan 8.370 nan 0.000 0.488 188 V N 1.693 121.601 119.914 -0.009 0.000 2.358 188 V HA -0.201 3.919 4.120 0.000 0.000 0.246 188 V C 2.586 178.673 176.094 -0.011 0.000 1.047 188 V CA 0.979 63.272 62.300 -0.013 0.000 1.035 188 V CB -0.540 31.270 31.823 -0.021 0.000 0.658 188 V HN 0.089 nan 8.190 nan 0.000 0.452 189 L N 1.112 122.328 121.223 -0.010 0.000 1.989 189 L HA -0.128 4.212 4.340 0.000 0.000 0.211 189 L C 2.488 179.359 176.870 0.002 0.000 1.071 189 L CA 2.399 57.235 54.840 -0.007 0.000 0.749 189 L CB -0.739 41.315 42.059 -0.008 0.000 0.890 189 L HN 0.211 nan 8.230 nan 0.000 0.431 190 A N -0.766 122.058 122.820 0.005 0.000 2.019 190 A HA -0.256 4.064 4.320 0.000 0.000 0.219 190 A C 2.445 180.037 177.584 0.014 0.000 1.164 190 A CA 1.953 53.998 52.037 0.013 0.000 0.644 190 A CB -0.653 18.355 19.000 0.014 0.000 0.805 190 A HN 0.554 nan 8.150 nan 0.000 0.449 191 K N -0.599 119.806 120.400 0.009 0.000 2.167 191 K HA -0.105 4.215 4.320 0.000 0.000 0.203 191 K C 1.611 178.219 176.600 0.014 0.000 1.052 191 K CA 1.108 57.401 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 0.371 nan 8.250 nan 0.000 0.451 192 E N 1.105 121.311 120.200 0.010 0.000 2.072 192 E HA -0.137 4.213 4.350 0.000 0.000 0.191 192 E C 1.996 178.609 176.600 0.023 0.000 0.985 192 E CA 0.810 57.220 56.400 0.016 0.000 0.801 192 E CB -0.161 29.545 29.700 0.009 0.000 0.750 192 E HN 0.351 nan 8.360 nan 0.000 0.452 193 L N 1.257 122.491 121.223 0.018 0.000 2.549 193 L HA -0.132 4.208 4.340 0.000 0.000 0.230 193 L C 1.940 178.827 176.870 0.028 0.000 1.162 193 L CA 0.650 55.502 54.840 0.020 0.000 0.834 193 L CB -0.353 41.718 42.059 0.020 0.000 0.947 193 L HN 0.094 nan 8.230 nan 0.000 0.452 194 E N -0.173 120.044 120.200 0.030 0.000 2.347 194 E HA -0.135 4.215 4.350 0.000 0.000 0.196 194 E C 0.522 177.150 176.600 0.046 0.000 1.008 194 E CA 0.562 56.983 56.400 0.035 0.000 0.852 194 E CB 0.087 29.805 29.700 0.030 0.000 0.783 194 E HN 0.506 nan 8.360 nan 0.000 0.505 195 D N 0.727 121.155 120.400 0.047 0.000 2.395 195 D HA -0.012 4.628 4.640 0.000 0.000 0.226 195 D C 1.395 177.738 176.300 0.071 0.000 1.146 195 D CA 0.049 54.084 54.000 0.058 0.000 0.830 195 D CB 0.841 41.672 40.800 0.053 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.243 121.200 119.914 0.072 0.000 2.688 196 V HA -0.211 3.909 4.120 0.000 0.000 0.256 196 V C 1.158 177.371 176.094 0.199 0.000 1.084 196 V CA 1.583 63.937 62.300 0.090 0.000 1.103 196 V CB -0.156 31.693 31.823 0.042 0.000 0.688 196 V HN 0.167 nan 8.190 nan 0.000 0.480 197 N N -0.078 118.733 118.700 0.186 0.000 2.280 197 N HA 0.109 4.849 4.740 0.000 0.000 0.192 197 N C 0.253 175.850 175.510 0.145 0.000 1.109 197 N CA 0.244 53.407 53.050 0.188 0.000 0.855 197 N CB 0.202 38.774 38.487 0.141 0.000 0.974 197 N HN 0.557 nan 8.380 nan 0.000 0.482 198 K N -0.309 120.176 120.400 0.141 0.000 2.110 198 K HA 0.111 4.431 4.320 0.000 0.000 0.263 198 K C 0.523 177.245 176.600 0.204 0.000 0.975 198 K CA -0.775 55.604 56.287 0.153 0.000 0.895 198 K CB 1.835 34.401 32.500 0.110 0.000 1.060 198 K HN 0.035 nan 8.250 nan 0.000 0.448 199 W N 2.629 123.931 121.300 0.004 0.000 2.329 199 W HA -0.150 4.510 4.660 0.000 0.000 0.324 199 W C 1.141 177.650 176.519 -0.017 0.000 1.222 199 W CA 1.883 59.219 57.345 -0.014 0.000 1.270 199 W CB -0.028 29.410 29.460 -0.037 0.000 1.167 199 W HN 0.816 nan 8.180 nan 0.000 0.467 200 G N 1.610 110.444 108.800 0.057 0.000 3.318 200 G HA2 0.067 4.027 3.960 0.000 0.000 0.230 200 G HA3 0.067 4.027 3.960 0.000 0.000 0.230 200 G C -0.013 174.840 174.900 -0.077 0.000 1.317 200 G CA -0.470 44.583 45.100 -0.079 0.000 1.197 200 G HN 0.131 nan 8.290 nan 0.000 0.514 201 L N 0.784 121.960 121.223 -0.077 0.000 2.653 201 L HA -0.035 4.306 4.340 0.000 0.000 0.288 201 L C 0.462 177.299 176.870 -0.055 0.000 1.243 201 L CA 0.005 54.822 54.840 -0.037 0.000 0.906 201 L CB 0.190 42.221 42.059 -0.046 0.000 1.154 201 L HN 0.257 nan 8.230 nan 0.000 0.498 202 H N 5.247 124.295 119.070 -0.038 0.000 2.982 202 H HA 0.069 4.625 4.556 0.000 0.000 0.261 202 H C 0.920 176.207 175.328 -0.068 0.000 1.603 202 H CA 0.516 56.545 56.048 -0.031 0.000 1.398 202 H CB 0.731 30.494 29.762 0.001 0.000 1.693 202 H HN 0.735 nan 8.280 nan 0.000 0.535 203 V N 5.282 125.155 119.914 -0.070 0.000 2.407 203 V HA -0.242 3.878 4.120 0.000 0.000 0.248 203 V C 1.444 177.479 176.094 -0.098 0.000 1.055 203 V CA 1.672 63.886 62.300 -0.143 0.000 1.049 203 V CB -0.594 31.050 31.823 -0.298 0.000 0.662 203 V HN 0.479 nan 8.190 nan 0.000 0.455 204 F N 0.525 120.535 119.950 0.100 0.000 2.171 204 F HA -0.059 4.468 4.527 0.000 0.000 0.300 204 F C 2.609 178.424 175.800 0.025 0.000 1.090 204 F CA 2.113 60.134 58.000 0.035 0.000 1.293 204 F CB -0.636 38.386 39.000 0.037 0.000 1.013 204 F HN 0.071 nan 8.300 nan 0.000 0.486 205 R N 0.633 121.261 120.500 0.212 0.000 2.066 205 R HA -0.098 4.242 4.340 0.000 0.000 0.232 205 R C 2.256 178.551 176.300 -0.008 0.000 1.131 205 R CA 1.357 57.417 56.100 -0.066 0.000 0.955 205 R CB -0.463 29.665 30.300 -0.286 0.000 0.851 205 R HN 0.240 nan 8.270 nan 0.000 0.432 206 I N 0.695 121.279 120.570 0.023 0.000 2.335 206 I HA -0.283 3.887 4.170 0.000 0.000 0.251 206 I C 2.425 178.535 176.117 -0.012 0.000 1.129 206 I CA 1.186 62.485 61.300 -0.002 0.000 1.402 206 I CB -0.388 37.608 38.000 -0.006 0.000 1.069 206 I HN 0.312 nan 8.210 nan 0.000 0.424 207 A N 0.593 123.411 122.820 -0.004 0.000 1.902 207 A HA -0.211 4.109 4.320 0.000 0.000 0.217 207 A C 2.222 179.802 177.584 -0.007 0.000 1.181 207 A CA 1.645 53.675 52.037 -0.011 0.000 0.623 207 A CB -0.446 18.559 19.000 0.008 0.000 0.818 207 A HN 0.445 nan 8.150 nan 0.000 0.443 208 E N -0.078 120.121 120.200 -0.002 0.000 2.016 208 E HA -0.065 4.285 4.350 0.000 0.000 0.190 208 E C 1.806 178.393 176.600 -0.022 0.000 0.985 208 E CA 1.003 57.394 56.400 -0.015 0.000 0.802 208 E CB -0.334 29.351 29.700 -0.025 0.000 0.762 208 E HN 0.576 nan 8.360 nan 0.000 0.448 209 L N 1.337 122.545 121.223 -0.026 0.000 2.447 209 L HA -0.127 4.213 4.340 0.000 0.000 0.225 209 L C 2.100 178.957 176.870 -0.022 0.000 1.148 209 L CA 0.909 55.734 54.840 -0.026 0.000 0.808 209 L CB -0.420 41.622 42.059 -0.027 0.000 0.928 209 L HN 0.153 nan 8.230 nan 0.000 0.448 210 S N -1.446 114.240 115.700 -0.022 0.000 2.593 210 S HA 0.277 4.747 4.470 0.000 0.000 0.236 210 S C 1.257 175.842 174.600 -0.024 0.000 0.991 210 S CA 0.148 58.334 58.200 -0.024 0.000 0.963 210 S CB 0.652 63.836 63.200 -0.026 0.000 0.865 210 S HN 0.426 nan 8.310 nan 0.000 0.488 211 G N 2.245 111.032 108.800 -0.022 0.000 2.323 211 G HA2 -0.351 3.609 3.960 0.000 0.000 0.292 211 G HA3 -0.351 3.609 3.960 0.000 0.000 0.292 211 G C 0.190 175.078 174.900 -0.019 0.000 1.040 211 G CA 0.188 45.276 45.100 -0.020 0.000 0.942 211 G HN 1.167 nan 8.290 nan 0.000 0.506 212 N N -1.493 117.196 118.700 -0.019 0.000 2.746 212 N HA -0.186 4.554 4.740 0.000 0.000 0.250 212 N C 0.710 176.203 175.510 -0.027 0.000 1.055 212 N CA 1.419 54.458 53.050 -0.019 0.000 0.699 212 N CB -0.296 38.185 38.487 -0.010 0.000 0.919 212 N HN 0.635 nan 8.380 nan 0.000 0.548 213 R N -0.248 120.231 120.500 -0.035 0.000 2.688 213 R HA 0.226 4.566 4.340 0.000 0.000 0.396 213 R C -1.854 174.415 176.300 -0.052 0.000 1.081 213 R CA -0.701 55.374 56.100 -0.043 0.000 1.093 213 R CB 0.664 30.941 30.300 -0.039 0.000 1.338 213 R HN 0.354 nan 8.270 nan 0.000 0.613 214 P HA -0.168 nan 4.420 nan 0.000 0.217 214 P C 1.412 178.660 177.300 -0.087 0.000 1.150 214 P CA 0.671 63.726 63.100 -0.075 0.000 0.832 214 P CB 0.437 32.079 31.700 -0.096 0.000 0.787 215 L N 0.239 121.394 121.223 -0.113 0.000 1.994 215 L HA -0.094 4.246 4.340 0.000 0.000 0.208 215 L C 2.359 179.188 176.870 -0.068 0.000 1.071 215 L CA 2.378 57.147 54.840 -0.119 0.000 0.745 215 L CB -1.762 40.193 42.059 -0.172 0.000 0.892 215 L HN -0.073 nan 8.230 nan 0.000 0.431 216 T N -1.045 113.473 114.554 -0.059 0.000 2.708 216 T HA -0.170 4.180 4.350 0.000 0.000 0.266 216 T C 1.965 176.658 174.700 -0.013 0.000 1.037 216 T CA 1.718 63.792 62.100 -0.043 0.000 1.146 216 T CB -0.459 68.377 68.868 -0.053 0.000 0.865 216 T HN 0.196 nan 8.240 nan 0.000 0.435 217 V N 1.421 121.325 119.914 -0.016 0.000 2.261 217 V HA -0.146 3.974 4.120 0.000 0.000 0.246 217 V C 2.425 178.542 176.094 0.037 0.000 1.047 217 V CA 1.615 63.923 62.300 0.014 0.000 1.015 217 V CB -0.621 31.198 31.823 -0.007 0.000 0.642 217 V HN 0.469 nan 8.190 nan 0.000 0.446 218 I N -1.029 119.539 120.570 -0.004 0.000 2.226 218 I HA -0.257 3.913 4.170 0.000 0.000 0.245 218 I C 2.609 178.727 176.117 0.001 0.000 1.100 218 I CA 1.339 62.629 61.300 -0.017 0.000 1.374 218 I CB -0.362 37.608 38.000 -0.050 0.000 1.057 218 I HN 0.270 nan 8.210 nan 0.000 0.413 219 M N -0.160 119.449 119.600 0.015 0.000 2.080 219 M HA -0.262 4.218 4.480 0.000 0.000 0.260 219 M C 2.478 178.819 176.300 0.068 0.000 1.068 219 M CA 1.848 57.181 55.300 0.054 0.000 1.109 219 M CB -1.506 31.085 32.600 -0.015 0.000 1.342 219 M HN 0.382 nan 8.290 nan 0.000 0.405 220 H N 0.268 119.301 119.070 -0.062 0.000 2.290 220 H HA -0.140 4.416 4.556 0.000 0.000 0.298 220 H C 1.709 177.068 175.328 0.052 0.000 1.087 220 H CA 2.561 58.583 56.048 -0.043 0.000 1.291 220 H CB 0.067 29.797 29.762 -0.053 0.000 1.369 220 H HN 0.438 nan 8.280 nan 0.000 0.492 221 T N -0.522 114.017 114.554 -0.024 0.000 2.833 221 T HA -0.086 4.264 4.350 0.000 0.000 0.269 221 T C 2.307 176.959 174.700 -0.079 0.000 1.054 221 T CA 1.350 63.408 62.100 -0.069 0.000 1.135 221 T CB -0.450 68.418 68.868 -0.002 0.000 0.869 221 T HN 0.304 nan 8.240 nan 0.000 0.466 222 I N -0.473 120.062 120.570 -0.059 0.000 2.353 222 I HA 0.010 4.180 4.170 0.000 0.000 0.248 222 I C 2.099 178.222 176.117 0.010 0.000 1.119 222 I CA 0.998 62.205 61.300 -0.155 0.000 1.417 222 I CB -0.330 37.517 38.000 -0.254 0.000 1.078 222 I HN 0.088 nan 8.210 nan 0.000 0.421 223 F N 1.095 120.972 119.950 -0.121 0.000 2.186 223 F HA -0.203 4.324 4.527 0.000 0.000 0.299 223 F C 2.707 178.453 175.800 -0.091 0.000 1.090 223 F CA 1.237 59.199 58.000 -0.063 0.000 1.307 223 F CB -0.551 38.420 39.000 -0.048 0.000 1.019 223 F HN 0.065 nan 8.300 nan 0.000 0.489 224 Q N 0.139 119.936 119.800 -0.005 0.000 1.993 224 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 224 Q C 2.239 178.230 176.000 -0.015 0.000 0.984 224 Q CA 1.761 57.528 55.803 -0.061 0.000 0.837 224 Q CB -0.874 27.774 28.738 -0.150 0.000 0.902 224 Q HN 0.379 nan 8.270 nan 0.000 0.423 225 E N 0.961 121.152 120.200 -0.016 0.000 2.114 225 E HA -0.194 4.156 4.350 0.000 0.000 0.199 225 E C 1.456 178.081 176.600 0.042 0.000 1.008 225 E CA 1.493 57.904 56.400 0.020 0.000 0.810 225 E CB -0.012 29.701 29.700 0.022 0.000 0.739 225 E HN 0.182 nan 8.360 nan 0.000 0.456 226 R N -0.327 120.189 120.500 0.025 0.000 2.334 226 R HA 0.065 4.405 4.340 0.000 0.000 0.216 226 R C 0.081 176.377 176.300 -0.007 0.000 0.905 226 R CA 0.628 56.742 56.100 0.022 0.000 1.064 226 R CB 0.173 30.475 30.300 0.004 0.000 1.046 226 R HN 0.140 nan 8.270 nan 0.000 0.508 227 D N 0.141 120.540 120.400 -0.001 0.000 2.837 227 D HA -0.195 4.445 4.640 0.000 0.000 0.230 227 D C 0.449 176.744 176.300 -0.008 0.000 1.152 227 D CA 0.474 54.473 54.000 -0.001 0.000 0.736 227 D CB -0.936 39.857 40.800 -0.012 0.000 1.084 227 D HN 0.267 nan 8.370 nan 0.000 0.429 228 L N -0.536 120.684 121.223 -0.004 0.000 2.156 228 L HA -0.077 4.263 4.340 0.000 0.000 0.208 228 L C 2.572 179.556 176.870 0.191 0.000 1.095 228 L CA 0.609 55.477 54.840 0.047 0.000 0.770 228 L CB -0.293 41.632 42.059 -0.223 0.000 0.914 228 L HN 0.272 nan 8.230 nan 0.000 0.439 229 L N -0.005 121.344 121.223 0.211 0.000 2.012 229 L HA -0.277 4.063 4.340 0.000 0.000 0.210 229 L C 2.740 179.686 176.870 0.127 0.000 1.073 229 L CA 1.583 56.552 54.840 0.215 0.000 0.748 229 L CB -0.439 41.721 42.059 0.167 0.000 0.891 229 L HN 0.249 nan 8.230 nan 0.000 0.431 230 K N -0.455 119.982 120.400 0.060 0.000 1.984 230 K HA -0.149 4.171 4.320 0.000 0.000 0.209 230 K C 2.025 178.599 176.600 -0.045 0.000 1.046 230 K CA 1.886 58.181 56.287 0.012 0.000 0.934 230 K CB -0.136 32.359 32.500 -0.008 0.000 0.717 230 K HN 0.171 nan 8.250 nan 0.000 0.438 231 T N 0.377 114.848 114.554 -0.137 0.000 2.760 231 T HA -0.167 4.183 4.350 0.000 0.000 0.269 231 T C 0.903 175.276 174.700 -0.546 0.000 1.047 231 T CA 1.463 63.333 62.100 -0.384 0.000 1.139 231 T CB -0.185 68.334 68.868 -0.582 0.000 0.855 231 T HN 0.181 nan 8.240 nan 0.000 0.471 232 F N 0.245 120.224 119.950 0.048 0.000 2.683 232 F HA 0.380 4.907 4.527 0.000 0.000 0.306 232 F C 0.333 176.171 175.800 0.063 0.000 1.102 232 F CA -0.886 57.153 58.000 0.064 0.000 1.244 232 F CB 0.294 39.352 39.000 0.098 0.000 1.029 232 F HN -0.243 nan 8.300 nan 0.000 0.545 233 K N 1.336 121.827 120.400 0.152 0.000 3.451 233 K HA -0.196 4.124 4.320 0.000 0.000 0.273 233 K C -0.508 176.165 176.600 0.122 0.000 0.944 233 K CA 0.571 56.925 56.287 0.111 0.000 0.734 233 K CB -2.104 30.447 32.500 0.086 0.000 1.437 233 K HN 0.420 nan 8.250 nan 0.000 0.454 234 I N 1.438 122.093 120.570 0.142 0.000 2.304 234 I HA 0.149 4.319 4.170 0.000 0.000 0.291 234 I C -1.838 174.322 176.117 0.071 0.000 1.018 234 I CA -2.371 58.990 61.300 0.102 0.000 1.260 234 I CB 0.968 39.053 38.000 0.142 0.000 1.390 234 I HN -0.126 nan 8.210 nan 0.000 0.475 235 P HA 0.024 nan 4.420 nan 0.000 0.265 235 P C 1.097 178.417 177.300 0.033 0.000 1.222 235 P CA -0.080 63.041 63.100 0.034 0.000 0.767 235 P CB 0.755 32.467 31.700 0.019 0.000 0.801 236 V N 3.966 123.912 119.914 0.052 0.000 2.317 236 V HA -0.311 3.809 4.120 0.000 0.000 0.251 236 V C 2.016 178.124 176.094 0.023 0.000 1.065 236 V CA 2.451 64.791 62.300 0.066 0.000 1.049 236 V CB -1.041 30.837 31.823 0.092 0.000 0.651 236 V HN 0.643 nan 8.190 nan 0.000 0.450 237 D N -0.723 119.684 120.400 0.011 0.000 2.144 237 D HA -0.190 4.450 4.640 0.000 0.000 0.199 237 D C 1.927 178.225 176.300 -0.003 0.000 0.984 237 D CA 1.849 55.847 54.000 -0.004 0.000 0.834 237 D CB -0.504 40.297 40.800 0.001 0.000 0.955 237 D HN 0.440 nan 8.370 nan 0.000 0.465 238 T N 1.539 116.093 114.554 0.000 0.000 2.737 238 T HA -0.074 4.276 4.350 0.000 0.000 0.265 238 T C 2.039 176.735 174.700 -0.005 0.000 1.038 238 T CA 0.316 62.414 62.100 -0.003 0.000 1.144 238 T CB -0.327 68.529 68.868 -0.021 0.000 0.866 238 T HN 0.133 nan 8.240 nan 0.000 0.434 239 L N 0.267 121.471 121.223 -0.031 0.000 1.989 239 L HA -0.141 4.199 4.340 0.000 0.000 0.211 239 L C 2.299 179.157 176.870 -0.020 0.000 1.071 239 L CA 1.665 56.466 54.840 -0.066 0.000 0.749 239 L CB -0.348 41.654 42.059 -0.095 0.000 0.890 239 L HN 0.228 nan 8.230 nan 0.000 0.431 240 I N -0.375 120.176 120.570 -0.032 0.000 2.286 240 I HA -0.266 3.904 4.170 0.000 0.000 0.248 240 I C 2.476 178.579 176.117 -0.025 0.000 1.115 240 I CA 1.464 62.732 61.300 -0.054 0.000 1.392 240 I CB -0.717 37.222 38.000 -0.100 0.000 1.065 240 I HN 0.215 nan 8.210 nan 0.000 0.418 241 T N -0.614 113.941 114.554 0.001 0.000 2.708 241 T HA -0.249 4.101 4.350 0.000 0.000 0.266 241 T C 1.842 176.561 174.700 0.031 0.000 1.037 241 T CA 1.721 63.831 62.100 0.015 0.000 1.146 241 T CB -0.487 68.399 68.868 0.030 0.000 0.865 241 T HN 0.335 nan 8.240 nan 0.000 0.435 242 Y N 1.770 122.042 120.300 -0.047 0.000 2.133 242 Y HA -0.042 4.508 4.550 0.000 0.000 0.287 242 Y C 2.076 177.964 175.900 -0.021 0.000 1.134 242 Y CA 1.071 59.149 58.100 -0.036 0.000 1.133 242 Y CB -0.607 37.812 38.460 -0.068 0.000 0.987 242 Y HN 0.092 nan 8.280 nan 0.000 0.502 243 L N -0.683 120.514 121.223 -0.044 0.000 2.043 243 L HA -0.329 4.011 4.340 0.000 0.000 0.212 243 L C 2.515 179.309 176.870 -0.126 0.000 1.075 243 L CA 1.421 56.199 54.840 -0.102 0.000 0.752 243 L CB -0.621 41.412 42.059 -0.044 0.000 0.891 243 L HN 0.346 nan 8.230 nan 0.000 0.432 244 M N -0.748 118.799 119.600 -0.089 0.000 2.086 244 M HA -0.160 4.320 4.480 0.000 0.000 0.261 244 M C 2.399 178.670 176.300 -0.049 0.000 1.067 244 M CA 2.044 57.310 55.300 -0.057 0.000 1.116 244 M CB -1.434 31.142 32.600 -0.039 0.000 1.348 244 M HN 0.272 nan 8.290 nan 0.000 0.407 245 T N 1.408 115.910 114.554 -0.086 0.000 2.708 245 T HA -0.132 4.218 4.350 0.000 0.000 0.266 245 T C 1.860 176.554 174.700 -0.009 0.000 1.037 245 T CA 1.214 63.297 62.100 -0.029 0.000 1.146 245 T CB -0.508 68.307 68.868 -0.088 0.000 0.865 245 T HN 0.226 nan 8.240 nan 0.000 0.435 246 L N 1.505 122.559 121.223 -0.281 0.000 1.989 246 L HA -0.088 4.252 4.340 0.000 0.000 0.211 246 L C 2.498 179.419 176.870 0.085 0.000 1.071 246 L CA 2.091 56.789 54.840 -0.237 0.000 0.749 246 L CB -0.767 41.037 42.059 -0.426 0.000 0.890 246 L HN 0.272 nan 8.230 nan 0.000 0.431 247 E N -0.862 119.381 120.200 0.070 0.000 2.118 247 E HA -0.269 4.081 4.350 0.000 0.000 0.195 247 E C 1.752 178.462 176.600 0.183 0.000 0.992 247 E CA 1.576 58.064 56.400 0.148 0.000 0.804 247 E CB -0.108 29.601 29.700 0.015 0.000 0.741 247 E HN 0.570 nan 8.360 nan 0.000 0.458 248 D N -0.509 119.963 120.400 0.120 0.000 2.178 248 D HA -0.136 4.504 4.640 0.000 0.000 0.201 248 D C 1.154 177.476 176.300 0.035 0.000 0.980 248 D CA 1.014 55.053 54.000 0.064 0.000 0.842 248 D CB -0.207 40.601 40.800 0.015 0.000 0.948 248 D HN 0.391 nan 8.370 nan 0.000 0.472 249 H N -1.586 117.510 119.070 0.043 0.000 2.547 249 H HA 0.085 4.641 4.556 0.000 0.000 0.266 249 H C -0.340 175.006 175.328 0.030 0.000 0.988 249 H CA 0.120 56.182 56.048 0.022 0.000 1.147 249 H CB -0.276 29.445 29.762 -0.070 0.000 1.365 249 H HN 0.131 nan 8.280 nan 0.000 0.589 250 Y N 0.901 121.293 120.300 0.153 0.000 2.326 250 Y HA 0.121 4.671 4.550 0.000 0.000 0.337 250 Y C 0.508 176.537 175.900 0.214 0.000 1.023 250 Y CA -0.603 57.574 58.100 0.129 0.000 1.143 250 Y CB 0.348 38.833 38.460 0.041 0.000 1.183 250 Y HN 0.265 nan 8.280 nan 0.000 0.485 251 H N 2.269 121.443 119.070 0.174 0.000 2.964 251 H HA 0.076 4.632 4.556 0.000 0.000 0.328 251 H C 0.567 175.961 175.328 0.110 0.000 1.030 251 H CA 0.060 56.179 56.048 0.118 0.000 1.445 251 H CB 1.154 30.988 29.762 0.119 0.000 1.449 251 H HN 0.962 nan 8.280 nan 0.000 0.581 252 A N 3.332 126.256 122.820 0.172 0.000 1.970 252 A HA -0.155 4.165 4.320 0.000 0.000 0.216 252 A C 1.656 179.298 177.584 0.097 0.000 1.170 252 A CA 1.138 53.239 52.037 0.106 0.000 0.645 252 A CB -0.044 18.988 19.000 0.055 0.000 0.816 252 A HN 0.846 nan 8.150 nan 0.000 0.447 253 D N -0.364 120.099 120.400 0.105 0.000 2.324 253 D HA 0.095 4.735 4.640 0.000 0.000 0.235 253 D C -0.154 176.217 176.300 0.119 0.000 1.095 253 D CA 0.067 54.120 54.000 0.090 0.000 0.871 253 D CB -0.349 40.490 40.800 0.065 0.000 0.906 253 D HN 0.097 nan 8.370 nan 0.000 0.522 254 V N 1.169 121.174 119.914 0.151 0.000 2.347 254 V HA 0.454 4.574 4.120 0.000 0.000 0.280 254 V C 1.443 177.601 176.094 0.107 0.000 1.021 254 V CA -0.388 62.000 62.300 0.147 0.000 0.847 254 V CB 1.003 32.938 31.823 0.186 0.000 0.990 254 V HN 0.195 nan 8.190 nan 0.000 0.444 255 A N 4.203 127.073 122.820 0.085 0.000 1.908 255 A HA -0.197 4.123 4.320 0.000 0.000 0.218 255 A C 1.760 179.399 177.584 0.092 0.000 1.181 255 A CA 2.197 54.274 52.037 0.067 0.000 0.627 255 A CB -0.315 18.708 19.000 0.038 0.000 0.818 255 A HN 0.917 nan 8.150 nan 0.000 0.445 256 Y N -1.306 118.942 120.300 -0.087 0.000 2.569 256 Y HA 0.213 4.763 4.550 0.000 0.000 0.278 256 Y C 0.679 176.391 175.900 -0.313 0.000 1.130 256 Y CA 0.306 58.289 58.100 -0.195 0.000 1.280 256 Y CB 0.237 38.424 38.460 -0.456 0.000 1.379 256 Y HN 0.348 nan 8.280 nan 0.000 0.508 257 H N 2.303 121.362 119.070 -0.018 0.000 3.460 257 H HA 0.180 4.736 4.556 0.000 0.000 0.238 257 H C -0.798 174.540 175.328 0.017 0.000 1.752 257 H CA 0.129 56.080 56.048 -0.161 0.000 1.503 257 H CB -1.021 28.379 29.762 -0.604 0.000 1.830 257 H HN 0.405 nan 8.280 nan 0.000 0.614 258 N N -0.707 118.044 118.700 0.084 0.000 3.167 258 N HA 0.049 4.789 4.740 0.000 0.000 0.323 258 N C 0.943 176.328 175.510 -0.207 0.000 1.478 258 N CA -0.972 52.158 53.050 0.132 0.000 0.753 258 N CB 0.368 38.908 38.487 0.089 0.000 1.721 258 N HN 0.142 nan 8.380 nan 0.000 0.618 259 N N 0.164 118.681 118.700 -0.305 0.000 2.272 259 N HA -0.142 4.598 4.740 0.000 0.000 0.185 259 N C 1.095 176.387 175.510 -0.363 0.000 1.014 259 N CA 1.231 53.931 53.050 -0.585 0.000 0.870 259 N CB -0.417 37.902 38.487 -0.279 0.000 0.975 259 N HN 0.672 nan 8.380 nan 0.000 0.433 260 I N 0.404 120.868 120.570 -0.177 0.000 2.286 260 I HA -0.206 3.965 4.170 0.000 0.000 0.245 260 I C 2.652 178.728 176.117 -0.069 0.000 1.104 260 I CA 1.223 62.454 61.300 -0.115 0.000 1.397 260 I CB -0.562 37.399 38.000 -0.065 0.000 1.072 260 I HN 0.151 nan 8.210 nan 0.000 0.417 261 H N 1.729 120.687 119.070 -0.187 0.000 2.319 261 H HA -0.154 4.402 4.556 0.000 0.000 0.299 261 H C 2.174 177.312 175.328 -0.318 0.000 1.092 261 H CA 1.864 57.667 56.048 -0.409 0.000 1.302 261 H CB -0.156 29.252 29.762 -0.591 0.000 1.373 261 H HN 0.265 nan 8.280 nan 0.000 0.497 262 A N 1.080 123.613 122.820 -0.478 0.000 1.883 262 A HA -0.135 4.185 4.320 0.000 0.000 0.217 262 A C 2.703 180.077 177.584 -0.349 0.000 1.186 262 A CA 2.259 54.013 52.037 -0.472 0.000 0.624 262 A CB -1.545 16.975 19.000 -0.801 0.000 0.822 262 A HN 0.665 nan 8.150 nan 0.000 0.444 263 A N -0.289 122.338 122.820 -0.321 0.000 1.940 263 A HA -0.226 4.094 4.320 0.000 0.000 0.219 263 A C 1.866 179.319 177.584 -0.218 0.000 1.176 263 A CA 2.304 54.207 52.037 -0.223 0.000 0.631 263 A CB -0.703 18.182 19.000 -0.190 0.000 0.814 263 A HN 0.560 nan 8.150 nan 0.000 0.446 264 D N -0.511 119.729 120.400 -0.267 0.000 2.117 264 D HA -0.108 4.532 4.640 0.000 0.000 0.198 264 D C 1.810 177.907 176.300 -0.338 0.000 0.982 264 D CA 1.536 55.362 54.000 -0.290 0.000 0.828 264 D CB -0.128 40.486 40.800 -0.309 0.000 0.967 264 D HN 0.151 nan 8.370 nan 0.000 0.464 265 V N -0.120 119.546 119.914 -0.413 0.000 2.427 265 V HA -0.184 3.936 4.120 0.000 0.000 0.248 265 V C 2.634 178.591 176.094 -0.227 0.000 1.051 265 V CA 1.119 63.195 62.300 -0.374 0.000 1.048 265 V CB -0.326 31.187 31.823 -0.518 0.000 0.666 265 V HN 0.130 nan 8.190 nan 0.000 0.456 266 V N -0.258 119.552 119.914 -0.174 0.000 2.261 266 V HA -0.303 3.818 4.120 0.000 0.000 0.246 266 V C 2.543 178.621 176.094 -0.026 0.000 1.047 266 V CA 2.317 64.572 62.300 -0.074 0.000 1.015 266 V CB -0.679 31.113 31.823 -0.051 0.000 0.642 266 V HN 0.540 nan 8.190 nan 0.000 0.446 267 Q N -0.036 119.728 119.800 -0.061 0.000 2.124 267 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 267 Q C 2.388 178.409 176.000 0.035 0.000 0.977 267 Q CA 2.259 58.060 55.803 -0.002 0.000 0.850 267 Q CB -0.188 28.508 28.738 -0.070 0.000 0.901 267 Q HN 0.668 nan 8.270 nan 0.000 0.429 268 S N -0.106 115.536 115.700 -0.096 0.000 2.368 268 S HA -0.091 4.379 4.470 0.000 0.000 0.224 268 S C 1.977 176.657 174.600 0.134 0.000 1.029 268 S CA 1.527 59.687 58.200 -0.067 0.000 0.988 268 S CB -0.349 62.693 63.200 -0.263 0.000 0.838 268 S HN 0.448 nan 8.310 nan 0.000 0.462 269 T N 0.816 115.391 114.554 0.035 0.000 2.746 269 T HA -0.156 4.194 4.350 0.000 0.000 0.267 269 T C 1.720 176.472 174.700 0.086 0.000 1.039 269 T CA 1.777 63.889 62.100 0.020 0.000 1.142 269 T CB -0.461 68.388 68.868 -0.032 0.000 0.866 269 T HN 0.578 nan 8.240 nan 0.000 0.444 270 H N 1.024 120.112 119.070 0.030 0.000 2.319 270 H HA -0.057 4.499 4.556 0.000 0.000 0.299 270 H C 1.983 177.369 175.328 0.097 0.000 1.092 270 H CA 1.692 57.770 56.048 0.050 0.000 1.302 270 H CB -0.635 29.152 29.762 0.042 0.000 1.373 270 H HN 0.155 nan 8.280 nan 0.000 0.497 271 V N 0.623 120.555 119.914 0.029 0.000 2.307 271 V HA -0.216 3.904 4.120 0.000 0.000 0.245 271 V C 2.798 178.943 176.094 0.085 0.000 1.045 271 V CA 1.739 64.068 62.300 0.048 0.000 1.024 271 V CB -0.663 31.373 31.823 0.355 0.000 0.651 271 V HN 0.397 nan 8.190 nan 0.000 0.449 272 L N -0.671 120.653 121.223 0.168 0.000 2.079 272 L HA -0.195 4.145 4.340 0.000 0.000 0.210 272 L C 2.420 179.380 176.870 0.149 0.000 1.081 272 L CA 1.457 56.390 54.840 0.154 0.000 0.752 272 L CB -0.544 41.558 42.059 0.071 0.000 0.896 272 L HN 0.309 nan 8.230 nan 0.000 0.433 273 L N -0.849 120.417 121.223 0.073 0.000 2.191 273 L HA -0.182 4.158 4.340 0.000 0.000 0.212 273 L C 2.184 179.106 176.870 0.087 0.000 1.103 273 L CA 0.902 55.790 54.840 0.080 0.000 0.769 273 L CB -0.259 41.813 42.059 0.022 0.000 0.908 273 L HN 0.189 nan 8.230 nan 0.000 0.438 274 S N -1.646 114.060 115.700 0.010 0.000 2.631 274 S HA -0.023 4.447 4.470 0.000 0.000 0.217 274 S C 0.886 175.507 174.600 0.034 0.000 0.958 274 S CA -0.001 58.198 58.200 -0.001 0.000 0.920 274 S CB -0.215 62.934 63.200 -0.086 0.000 0.776 274 S HN 0.354 nan 8.310 nan 0.000 0.517 275 T N 3.202 117.803 114.554 0.078 0.000 2.934 275 T HA 0.079 4.429 4.350 0.000 0.000 0.306 275 T C -1.652 173.072 174.700 0.040 0.000 1.042 275 T CA -1.368 60.773 62.100 0.067 0.000 1.145 275 T CB 0.648 69.591 68.868 0.126 0.000 0.982 275 T HN 0.003 nan 8.240 nan 0.000 0.544 276 P HA -0.114 nan 4.420 nan 0.000 0.216 276 P C 1.289 178.580 177.300 -0.016 0.000 1.157 276 P CA 1.511 64.608 63.100 -0.006 0.000 0.880 276 P CB -0.058 31.631 31.700 -0.019 0.000 0.791 277 A N -1.186 121.615 122.820 -0.032 0.000 2.131 277 A HA -0.125 4.195 4.320 0.000 0.000 0.220 277 A C 1.736 179.287 177.584 -0.055 0.000 1.158 277 A CA 1.277 53.279 52.037 -0.058 0.000 0.665 277 A CB -1.352 17.587 19.000 -0.101 0.000 0.795 277 A HN 0.200 nan 8.150 nan 0.000 0.460 278 L N -0.367 120.852 121.223 -0.007 0.000 2.872 278 L HA 0.192 4.532 4.340 0.000 0.000 0.245 278 L C 0.183 177.056 176.870 0.006 0.000 1.211 278 L CA -0.493 54.351 54.840 0.007 0.000 1.013 278 L CB 0.035 42.196 42.059 0.169 0.000 1.326 278 L HN 0.204 nan 8.230 nan 0.000 0.525 279 E N 1.891 122.085 120.200 -0.011 0.000 2.606 279 E HA 0.069 4.419 4.350 0.000 0.000 0.248 279 E C 1.161 177.745 176.600 -0.025 0.000 1.005 279 E CA 0.819 57.215 56.400 -0.006 0.000 0.946 279 E CB 0.406 30.097 29.700 -0.016 0.000 0.928 279 E HN 0.351 nan 8.360 nan 0.000 0.494 280 A N 3.144 125.965 122.820 0.001 0.000 2.774 280 A HA -0.247 4.073 4.320 0.000 0.000 0.290 280 A C 1.251 178.797 177.584 -0.063 0.000 1.484 280 A CA 1.030 53.062 52.037 -0.007 0.000 0.863 280 A CB -2.017 16.975 19.000 -0.012 0.000 0.989 280 A HN 0.452 nan 8.150 nan 0.000 0.554 281 V N -2.089 117.738 119.914 -0.144 0.000 2.535 281 V HA 0.084 4.204 4.120 0.000 0.000 0.246 281 V C 1.101 176.918 176.094 -0.463 0.000 1.045 281 V CA 1.654 63.730 62.300 -0.373 0.000 1.058 281 V CB -0.387 31.060 31.823 -0.627 0.000 0.689 281 V HN 0.543 nan 8.190 nan 0.000 0.461 282 F N 0.700 120.669 119.950 0.031 0.000 2.425 282 F HA 0.495 5.022 4.527 0.000 0.000 0.331 282 F C 0.970 176.801 175.800 0.052 0.000 1.085 282 F CA -0.960 57.066 58.000 0.045 0.000 1.028 282 F CB 0.925 39.956 39.000 0.052 0.000 1.177 282 F HN -0.061 nan 8.300 nan 0.000 0.487 283 T N -2.201 112.512 114.554 0.266 0.000 2.788 283 T HA 0.114 4.464 4.350 0.000 0.000 0.287 283 T C 0.818 175.644 174.700 0.208 0.000 1.007 283 T CA -0.686 61.525 62.100 0.185 0.000 1.005 283 T CB 0.775 69.743 68.868 0.167 0.000 1.012 283 T HN 0.535 nan 8.240 nan 0.000 0.530 284 D N -0.045 120.471 120.400 0.193 0.000 2.144 284 D HA -0.074 4.566 4.640 0.000 0.000 0.199 284 D C 1.909 178.458 176.300 0.415 0.000 0.984 284 D CA 0.722 54.878 54.000 0.259 0.000 0.834 284 D CB -0.143 40.742 40.800 0.141 0.000 0.955 284 D HN 0.378 nan 8.370 nan 0.000 0.465 285 L N 1.485 122.947 121.223 0.398 0.000 2.056 285 L HA -0.138 4.202 4.340 0.000 0.000 0.207 285 L C 1.988 178.906 176.870 0.079 0.000 1.078 285 L CA 1.668 56.626 54.840 0.198 0.000 0.749 285 L CB -0.350 41.798 42.059 0.149 0.000 0.901 285 L HN -0.059 nan 8.230 nan 0.000 0.433 286 E N -0.551 119.730 120.200 0.135 0.000 2.072 286 E HA -0.216 4.134 4.350 0.000 0.000 0.191 286 E C 2.280 178.889 176.600 0.013 0.000 0.985 286 E CA 1.534 57.991 56.400 0.096 0.000 0.801 286 E CB -0.204 29.620 29.700 0.206 0.000 0.750 286 E HN 0.533 nan 8.360 nan 0.000 0.452 287 I N 0.809 121.415 120.570 0.061 0.000 2.226 287 I HA -0.249 3.921 4.170 0.000 0.000 0.245 287 I C 2.456 178.580 176.117 0.012 0.000 1.100 287 I CA 0.524 61.836 61.300 0.020 0.000 1.374 287 I CB -0.137 37.914 38.000 0.084 0.000 1.057 287 I HN 0.137 nan 8.210 nan 0.000 0.413 288 L N 1.256 122.493 121.223 0.023 0.000 2.017 288 L HA -0.177 4.163 4.340 0.000 0.000 0.208 288 L C 2.595 179.498 176.870 0.056 0.000 1.073 288 L CA 2.216 57.039 54.840 -0.028 0.000 0.745 288 L CB -0.820 41.112 42.059 -0.211 0.000 0.894 288 L HN 0.191 nan 8.230 nan 0.000 0.432 289 A N -0.366 122.464 122.820 0.017 0.000 1.883 289 A HA -0.176 4.144 4.320 0.000 0.000 0.217 289 A C 2.475 180.126 177.584 0.111 0.000 1.186 289 A CA 2.245 54.327 52.037 0.075 0.000 0.624 289 A CB -1.359 17.661 19.000 0.033 0.000 0.822 289 A HN 0.617 nan 8.150 nan 0.000 0.444 290 A N -0.171 122.662 122.820 0.022 0.000 1.883 290 A HA -0.123 4.197 4.320 0.000 0.000 0.217 290 A C 2.159 179.761 177.584 0.030 0.000 1.186 290 A CA 1.680 53.705 52.037 -0.020 0.000 0.624 290 A CB -0.642 18.286 19.000 -0.121 0.000 0.822 290 A HN 0.522 nan 8.150 nan 0.000 0.444 291 I N -2.121 118.494 120.570 0.076 0.000 2.252 291 I HA -0.190 3.980 4.170 0.000 0.000 0.245 291 I C 2.361 178.605 176.117 0.212 0.000 1.102 291 I CA 1.445 62.821 61.300 0.127 0.000 1.385 291 I CB -0.345 37.734 38.000 0.131 0.000 1.064 291 I HN 0.432 nan 8.210 nan 0.000 0.414 292 F N 1.972 122.010 119.950 0.148 0.000 2.134 292 F HA -0.190 4.337 4.527 0.000 0.000 0.299 292 F C 2.464 178.326 175.800 0.103 0.000 1.097 292 F CA 1.279 59.393 58.000 0.190 0.000 1.264 292 F CB -0.387 38.773 39.000 0.267 0.000 1.001 292 F HN -0.007 nan 8.300 nan 0.000 0.479 293 A N -0.447 122.398 122.820 0.042 0.000 1.883 293 A HA -0.181 4.139 4.320 0.000 0.000 0.217 293 A C 2.383 179.922 177.584 -0.076 0.000 1.186 293 A CA 2.113 54.110 52.037 -0.067 0.000 0.624 293 A CB -1.313 17.705 19.000 0.030 0.000 0.822 293 A HN 0.434 nan 8.150 nan 0.000 0.444 294 S N -0.036 115.637 115.700 -0.044 0.000 2.359 294 S HA -0.092 4.378 4.470 0.000 0.000 0.224 294 S C 2.321 176.933 174.600 0.020 0.000 1.035 294 S CA 1.281 59.449 58.200 -0.053 0.000 1.018 294 S CB -0.568 62.583 63.200 -0.082 0.000 0.876 294 S HN 0.834 nan 8.310 nan 0.000 0.448 295 A N 1.690 124.485 122.820 -0.043 0.000 1.940 295 A HA -0.094 4.226 4.320 0.000 0.000 0.219 295 A C 2.065 179.625 177.584 -0.039 0.000 1.176 295 A CA 1.690 53.696 52.037 -0.052 0.000 0.631 295 A CB -0.754 18.224 19.000 -0.037 0.000 0.814 295 A HN 0.718 nan 8.150 nan 0.000 0.446 296 I N -3.742 116.713 120.570 -0.192 0.000 3.956 296 I HA 0.091 4.261 4.170 0.000 0.000 0.333 296 I C 1.870 177.902 176.117 -0.142 0.000 1.302 296 I CA 0.654 61.837 61.300 -0.194 0.000 1.122 296 I CB -0.518 37.215 38.000 -0.445 0.000 1.013 296 I HN 0.485 nan 8.210 nan 0.000 0.405 297 H N 1.163 120.157 119.070 -0.125 0.000 2.496 297 H HA -0.189 4.367 4.556 0.000 0.000 0.296 297 H C 0.100 175.276 175.328 -0.253 0.000 1.107 297 H CA 1.848 57.836 56.048 -0.099 0.000 1.263 297 H CB -0.122 29.608 29.762 -0.053 0.000 1.369 297 H HN 0.441 nan 8.280 nan 0.000 0.541 298 D N 0.701 120.578 120.400 -0.873 0.000 2.562 298 D HA 0.102 4.742 4.640 0.000 0.000 0.246 298 D C -0.045 175.760 176.300 -0.825 0.000 1.347 298 D CA -0.272 53.048 54.000 -1.135 0.000 0.800 298 D CB 0.807 41.301 40.800 -0.510 0.000 1.111 298 D HN 0.126 nan 8.370 nan 0.000 0.508 299 V N 1.629 121.047 119.914 -0.827 0.000 2.720 299 V HA -0.075 4.045 4.120 0.000 0.000 0.307 299 V C 0.701 176.534 176.094 -0.436 0.000 1.071 299 V CA 1.087 62.696 62.300 -1.153 0.000 1.199 299 V CB 0.563 31.932 31.823 -0.757 0.000 0.900 299 V HN 0.409 nan 8.190 nan 0.000 0.494 300 D N 2.904 123.051 120.400 -0.422 0.000 2.870 300 D HA -0.222 4.418 4.640 0.000 0.000 0.228 300 D C 0.058 176.270 176.300 -0.146 0.000 1.147 300 D CA 1.300 55.233 54.000 -0.113 0.000 0.757 300 D CB -1.420 39.455 40.800 0.125 0.000 1.091 300 D HN 0.909 nan 8.370 nan 0.000 0.429 301 H N 0.044 118.945 119.070 -0.282 0.000 2.848 301 H HA 0.180 4.736 4.556 0.000 0.000 0.317 301 H C -1.485 173.635 175.328 -0.347 0.000 1.046 301 H CA -0.730 55.256 56.048 -0.103 0.000 1.470 301 H CB 1.324 31.075 29.762 -0.018 0.000 1.483 301 H HN 0.123 nan 8.280 nan 0.000 0.548 302 P HA 0.052 nan 4.420 nan 0.000 0.241 302 P C 0.671 178.115 177.300 0.239 0.000 1.191 302 P CA 1.308 64.490 63.100 0.136 0.000 0.771 302 P CB 0.589 32.349 31.700 0.100 0.000 0.929 303 G N -0.433 108.623 108.800 0.426 0.000 2.175 303 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 303 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 303 G C 0.071 175.062 174.900 0.151 0.000 0.982 303 G CA 0.078 45.326 45.100 0.246 0.000 0.641 303 G HN 0.539 nan 8.290 nan 0.000 0.527 304 V N -1.180 118.802 119.914 0.115 0.000 2.960 304 V HA 0.949 5.069 4.120 0.000 0.000 0.315 304 V C 0.666 176.795 176.094 0.059 0.000 1.087 304 V CA -0.152 62.110 62.300 -0.064 0.000 0.982 304 V CB 1.519 33.134 31.823 -0.347 0.000 1.039 304 V HN 1.376 nan 8.190 nan 0.000 0.437 305 S N 1.555 117.286 115.700 0.051 0.000 2.624 305 S HA 0.247 4.717 4.470 0.000 0.000 0.263 305 S C 0.775 175.424 174.600 0.082 0.000 1.287 305 S CA -0.101 58.138 58.200 0.065 0.000 0.990 305 S CB 0.530 63.745 63.200 0.025 0.000 0.950 305 S HN 0.793 nan 8.310 nan 0.000 0.561 306 N N 0.809 119.531 118.700 0.037 0.000 2.120 306 N HA -0.140 4.600 4.740 0.000 0.000 0.188 306 N C 1.752 177.290 175.510 0.047 0.000 1.024 306 N CA 1.511 54.575 53.050 0.023 0.000 0.852 306 N CB -0.806 37.686 38.487 0.008 0.000 1.003 306 N HN 0.770 nan 8.380 nan 0.000 0.424 307 Q N 0.208 120.039 119.800 0.051 0.000 2.096 307 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 307 Q C 1.865 177.902 176.000 0.062 0.000 0.982 307 Q CA 1.262 57.090 55.803 0.041 0.000 0.850 307 Q CB -0.604 28.153 28.738 0.031 0.000 0.901 307 Q HN 0.415 nan 8.270 nan 0.000 0.422 308 F N -0.208 119.725 119.950 -0.029 0.000 2.075 308 F HA -0.157 4.370 4.527 0.000 0.000 0.297 308 F C 1.617 177.407 175.800 -0.017 0.000 1.113 308 F CA 1.400 59.388 58.000 -0.020 0.000 1.218 308 F CB -0.218 38.775 39.000 -0.012 0.000 0.984 308 F HN 0.099 nan 8.300 nan 0.000 0.472 309 L N -0.010 121.318 121.223 0.175 0.000 2.079 309 L HA -0.264 4.076 4.340 0.000 0.000 0.210 309 L C 2.403 179.241 176.870 -0.053 0.000 1.081 309 L CA 1.379 56.254 54.840 0.059 0.000 0.752 309 L CB -0.667 41.432 42.059 0.067 0.000 0.896 309 L HN 0.259 nan 8.230 nan 0.000 0.433 310 I N -0.452 120.091 120.570 -0.045 0.000 2.233 310 I HA -0.221 3.949 4.170 0.000 0.000 0.243 310 I C 2.113 178.170 176.117 -0.099 0.000 1.093 310 I CA 0.932 62.200 61.300 -0.053 0.000 1.380 310 I CB -0.362 37.623 38.000 -0.026 0.000 1.067 310 I HN 0.305 nan 8.210 nan 0.000 0.413 311 N N 0.533 119.149 118.700 -0.140 0.000 2.223 311 N HA -0.132 4.608 4.740 0.000 0.000 0.185 311 N C 1.693 177.059 175.510 -0.240 0.000 1.016 311 N CA 1.909 54.855 53.050 -0.172 0.000 0.863 311 N CB -0.546 37.836 38.487 -0.175 0.000 0.983 311 N HN 0.446 nan 8.380 nan 0.000 0.429 312 T N -1.669 112.667 114.554 -0.364 0.000 3.144 312 T HA 0.092 4.442 4.350 0.000 0.000 0.249 312 T C 0.197 174.787 174.700 -0.183 0.000 1.089 312 T CA -0.420 61.471 62.100 -0.349 0.000 0.989 312 T CB -0.260 68.259 68.868 -0.581 0.000 0.992 312 T HN 0.048 nan 8.240 nan 0.000 0.540 313 N N 2.220 120.839 118.700 -0.136 0.000 2.725 313 N HA -0.162 4.578 4.740 0.000 0.000 0.251 313 N C 0.061 175.532 175.510 -0.065 0.000 1.031 313 N CA 1.058 54.059 53.050 -0.082 0.000 0.720 313 N CB -1.915 36.532 38.487 -0.068 0.000 0.930 313 N HN 0.911 nan 8.380 nan 0.000 0.543 314 S N -0.949 114.714 115.700 -0.062 0.000 2.576 314 S HA 0.137 4.607 4.470 0.000 0.000 0.272 314 S C 1.330 175.910 174.600 -0.033 0.000 1.352 314 S CA -0.460 57.721 58.200 -0.033 0.000 1.021 314 S CB 1.679 64.875 63.200 -0.008 0.000 0.887 314 S HN 0.133 nan 8.310 nan 0.000 0.542 315 E N 0.109 120.290 120.200 -0.032 0.000 2.150 315 E HA -0.074 4.276 4.350 0.000 0.000 0.193 315 E C 1.727 178.292 176.600 -0.059 0.000 0.985 315 E CA 0.564 56.937 56.400 -0.045 0.000 0.814 315 E CB -0.385 29.291 29.700 -0.041 0.000 0.752 315 E HN 0.627 nan 8.360 nan 0.000 0.466 316 L N 0.679 121.872 121.223 -0.051 0.000 2.056 316 L HA -0.072 4.268 4.340 0.000 0.000 0.207 316 L C 2.186 179.081 176.870 0.041 0.000 1.078 316 L CA 1.744 56.565 54.840 -0.031 0.000 0.749 316 L CB -0.795 41.219 42.059 -0.075 0.000 0.901 316 L HN 0.019 nan 8.230 nan 0.000 0.433 317 A N -1.227 121.603 122.820 0.017 0.000 1.968 317 A HA -0.146 4.174 4.320 0.000 0.000 0.217 317 A C 2.324 179.914 177.584 0.010 0.000 1.169 317 A CA 1.512 53.568 52.037 0.032 0.000 0.638 317 A CB -0.716 18.284 19.000 0.001 0.000 0.812 317 A HN 0.445 nan 8.150 nan 0.000 0.446 318 L N -1.237 119.969 121.223 -0.027 0.000 2.056 318 L HA -0.177 4.163 4.340 0.000 0.000 0.207 318 L C 2.638 179.462 176.870 -0.076 0.000 1.078 318 L CA 2.154 56.967 54.840 -0.044 0.000 0.749 318 L CB -0.221 41.807 42.059 -0.051 0.000 0.901 318 L HN 0.558 nan 8.230 nan 0.000 0.433 319 M N -0.750 118.768 119.600 -0.137 0.000 2.080 319 M HA -0.278 4.202 4.480 0.000 0.000 0.260 319 M C 1.170 177.249 176.300 -0.368 0.000 1.068 319 M CA 2.014 57.132 55.300 -0.304 0.000 1.109 319 M CB -0.314 32.004 32.600 -0.470 0.000 1.342 319 M HN 0.190 nan 8.290 nan 0.000 0.405 320 Y N 0.948 121.237 120.300 -0.017 0.000 2.532 320 Y HA 0.306 4.856 4.550 0.000 0.000 0.283 320 Y C 0.240 176.134 175.900 -0.010 0.000 1.181 320 Y CA -0.595 57.499 58.100 -0.010 0.000 1.256 320 Y CB -0.723 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 1.357 120.104 118.700 0.078 0.000 2.714 321 N HA -0.247 4.493 4.740 0.000 0.000 0.252 321 N C -0.621 174.922 175.510 0.055 0.000 1.014 321 N CA 1.380 54.459 53.050 0.049 0.000 0.735 321 N CB -1.075 37.437 38.487 0.042 0.000 0.924 321 N HN 0.513 nan 8.380 nan 0.000 0.540 322 D N -2.529 117.906 120.400 0.057 0.000 3.018 322 D HA -0.171 4.469 4.640 0.000 0.000 0.224 322 D C -0.692 175.631 176.300 0.040 0.000 1.185 322 D CA 1.453 55.477 54.000 0.039 0.000 0.858 322 D CB -1.516 39.295 40.800 0.018 0.000 1.112 322 D HN 0.484 nan 8.370 nan 0.000 0.415 323 S N -0.205 115.531 115.700 0.059 0.000 2.461 323 S HA 0.397 4.867 4.470 0.000 0.000 0.322 323 S C 0.443 175.048 174.600 0.007 0.000 1.063 323 S CA -0.452 57.771 58.200 0.039 0.000 1.120 323 S CB 1.851 65.081 63.200 0.050 0.000 0.968 323 S HN 0.175 nan 8.310 nan 0.000 0.467 324 S N 1.336 117.027 115.700 -0.014 0.000 3.559 324 S HA -0.145 4.325 4.470 0.000 0.000 0.369 324 S C 1.441 175.955 174.600 -0.144 0.000 0.987 324 S CA 0.432 58.599 58.200 -0.054 0.000 1.187 324 S CB -1.751 61.419 63.200 -0.051 0.000 0.914 324 S HN 0.635 nan 8.310 nan 0.000 0.480 325 V N 0.535 120.391 119.914 -0.097 0.000 2.231 325 V HA -0.306 3.814 4.120 0.000 0.000 0.250 325 V C 2.271 178.201 176.094 -0.272 0.000 1.058 325 V CA 2.667 64.897 62.300 -0.117 0.000 1.022 325 V CB -0.560 31.256 31.823 -0.012 0.000 0.640 325 V HN 0.678 nan 8.190 nan 0.000 0.445 326 L N -0.668 120.398 121.223 -0.262 0.000 1.994 326 L HA -0.193 4.147 4.340 0.000 0.000 0.208 326 L C 2.680 179.117 176.870 -0.722 0.000 1.071 326 L CA 1.683 56.234 54.840 -0.482 0.000 0.745 326 L CB -0.639 41.190 42.059 -0.384 0.000 0.892 326 L HN 0.312 nan 8.230 nan 0.000 0.431 327 E N 0.084 120.103 120.200 -0.302 0.000 2.097 327 E HA -0.216 4.134 4.350 0.000 0.000 0.196 327 E C 1.980 178.466 176.600 -0.191 0.000 1.000 327 E CA 1.117 57.471 56.400 -0.077 0.000 0.804 327 E CB -0.300 29.422 29.700 0.037 0.000 0.740 327 E HN 0.345 nan 8.360 nan 0.000 0.454 328 N N -0.231 118.254 118.700 -0.358 0.000 2.120 328 N HA -0.180 4.560 4.740 0.000 0.000 0.188 328 N C 1.814 177.068 175.510 -0.427 0.000 1.024 328 N CA 1.277 54.035 53.050 -0.485 0.000 0.852 328 N CB -0.282 37.569 38.487 -1.060 0.000 1.003 328 N HN 0.266 nan 8.380 nan 0.000 0.424 329 H N 0.976 119.686 119.070 -0.600 0.000 2.321 329 H HA -0.068 4.488 4.556 0.000 0.000 0.300 329 H C 1.843 177.075 175.328 -0.160 0.000 1.087 329 H CA 1.808 57.691 56.048 -0.275 0.000 1.319 329 H CB -0.212 29.392 29.762 -0.264 0.000 1.379 329 H HN 0.308 nan 8.280 nan 0.000 0.501 330 H N 0.089 119.041 119.070 -0.196 0.000 2.289 330 H HA -0.138 4.418 4.556 0.000 0.000 0.296 330 H C 2.702 177.907 175.328 -0.204 0.000 1.091 330 H CA 1.566 57.467 56.048 -0.245 0.000 1.274 330 H CB -0.743 28.927 29.762 -0.153 0.000 1.364 330 H HN 0.344 nan 8.280 nan 0.000 0.490 331 L N 0.210 121.442 121.223 0.015 0.000 2.012 331 L HA -0.198 4.142 4.340 0.000 0.000 0.210 331 L C 2.925 179.899 176.870 0.174 0.000 1.073 331 L CA 1.145 56.028 54.840 0.072 0.000 0.748 331 L CB -0.580 41.597 42.059 0.196 0.000 0.891 331 L HN 0.248 nan 8.230 nan 0.000 0.431 332 A N -0.382 122.512 122.820 0.124 0.000 1.865 332 A HA -0.187 4.133 4.320 0.000 0.000 0.217 332 A C 2.317 179.956 177.584 0.091 0.000 1.191 332 A CA 2.147 54.285 52.037 0.168 0.000 0.623 332 A CB -0.979 18.130 19.000 0.181 0.000 0.826 332 A HN 0.203 nan 8.150 nan 0.000 0.444 333 V N -0.068 119.785 119.914 -0.100 0.000 2.295 333 V HA -0.185 3.935 4.120 0.000 0.000 0.246 333 V C 2.840 178.884 176.094 -0.083 0.000 1.049 333 V CA 2.026 64.240 62.300 -0.142 0.000 1.024 333 V CB -1.570 30.073 31.823 -0.301 0.000 0.648 333 V HN 0.631 nan 8.190 nan 0.000 0.447 334 G N -0.866 107.873 108.800 -0.102 0.000 2.440 334 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 334 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 334 G C 1.445 176.421 174.900 0.127 0.000 1.154 334 G CA 0.836 45.891 45.100 -0.074 0.000 0.767 334 G HN 0.451 nan 8.290 nan 0.000 0.552 335 F N 0.845 120.919 119.950 0.207 0.000 2.234 335 F HA 0.158 4.686 4.527 0.000 0.000 0.296 335 F C 2.479 178.379 175.800 0.167 0.000 1.089 335 F CA 1.180 59.318 58.000 0.229 0.000 1.343 335 F CB -0.204 38.892 39.000 0.161 0.000 1.040 335 F HN 0.046 nan 8.300 nan 0.000 0.498 336 K N 1.090 121.664 120.400 0.289 0.000 2.063 336 K HA -0.136 4.184 4.320 0.000 0.000 0.208 336 K C 1.863 178.554 176.600 0.152 0.000 1.048 336 K CA 1.484 57.876 56.287 0.175 0.000 0.928 336 K CB -0.745 31.818 32.500 0.106 0.000 0.713 336 K HN 0.261 nan 8.250 nan 0.000 0.442 337 L N 0.466 121.769 121.223 0.133 0.000 2.261 337 L HA -0.157 4.183 4.340 0.000 0.000 0.216 337 L C 2.124 179.174 176.870 0.300 0.000 1.114 337 L CA 0.793 55.709 54.840 0.127 0.000 0.777 337 L CB -0.400 41.646 42.059 -0.022 0.000 0.910 337 L HN 0.203 nan 8.230 nan 0.000 0.440 338 L N -0.848 120.586 121.223 0.352 0.000 2.201 338 L HA -0.195 4.145 4.340 0.000 0.000 0.212 338 L C 2.517 179.474 176.870 0.146 0.000 1.105 338 L CA 0.947 55.919 54.840 0.220 0.000 0.775 338 L CB -0.350 41.809 42.059 0.167 0.000 0.913 338 L HN 0.345 nan 8.230 nan 0.000 0.440 339 Q N -0.147 119.739 119.800 0.143 0.000 2.291 339 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 339 Q C 0.692 176.742 176.000 0.083 0.000 0.970 339 Q CA 0.558 56.420 55.803 0.099 0.000 0.876 339 Q CB 0.065 28.858 28.738 0.091 0.000 0.935 339 Q HN 0.588 nan 8.270 nan 0.000 0.455 340 E N 1.205 121.461 120.200 0.094 0.000 2.973 340 E HA -0.066 4.284 4.350 0.000 0.000 0.279 340 E C 0.054 176.694 176.600 0.066 0.000 1.473 340 E CA -0.359 56.087 56.400 0.076 0.000 1.251 340 E CB 0.195 29.943 29.700 0.079 0.000 1.063 340 E HN -0.046 nan 8.360 nan 0.000 0.685 341 E N 2.724 122.958 120.200 0.057 0.000 2.463 341 E HA -0.146 4.204 4.350 0.000 0.000 0.248 341 E C -0.253 176.375 176.600 0.046 0.000 1.106 341 E CA 0.160 56.587 56.400 0.045 0.000 0.946 341 E CB -0.719 29.003 29.700 0.038 0.000 0.971 341 E HN 0.580 nan 8.360 nan 0.000 0.478 342 N N 3.311 122.033 118.700 0.037 0.000 2.693 342 N HA -0.315 4.425 4.740 0.000 0.000 0.255 342 N C -0.237 175.295 175.510 0.037 0.000 0.975 342 N CA 1.187 54.253 53.050 0.028 0.000 0.792 342 N CB -1.872 36.627 38.487 0.020 0.000 0.931 342 N HN 0.420 nan 8.380 nan 0.000 0.541 343 C N -1.422 117.917 119.300 0.066 0.000 2.673 343 C HA 0.108 4.568 4.460 0.000 0.000 0.264 343 C C 1.061 176.065 174.990 0.024 0.000 1.304 343 C CA 0.092 59.194 59.018 0.140 0.000 1.727 343 C CB -1.035 26.842 27.740 0.228 0.000 1.932 343 C HN 0.560 nan 8.230 nan 0.000 0.563 344 D N 1.974 122.357 120.400 -0.028 0.000 2.498 344 D HA 0.070 4.710 4.640 0.000 0.000 0.229 344 D C 1.364 177.536 176.300 -0.213 0.000 1.188 344 D CA -0.138 53.793 54.000 -0.114 0.000 1.028 344 D CB -0.281 40.511 40.800 -0.014 0.000 1.087 344 D HN 0.599 nan 8.370 nan 0.000 0.510 345 I N -1.271 119.014 120.570 -0.475 0.000 2.850 345 I HA -0.090 4.080 4.170 0.000 0.000 0.266 345 I C 0.561 176.374 176.117 -0.508 0.000 1.257 345 I CA 0.717 61.700 61.300 -0.529 0.000 1.465 345 I CB -0.391 37.150 38.000 -0.765 0.000 1.091 345 I HN 0.053 nan 8.210 nan 0.000 0.467 346 F N 2.066 121.911 119.950 -0.176 0.000 2.727 346 F HA 0.127 4.654 4.527 0.000 0.000 0.302 346 F C 2.442 178.197 175.800 -0.074 0.000 1.097 346 F CA -0.159 57.748 58.000 -0.154 0.000 1.330 346 F CB -0.657 38.205 39.000 -0.229 0.000 1.084 346 F HN 0.209 nan 8.300 nan 0.000 0.578 347 Q N 0.223 120.064 119.800 0.069 0.000 2.290 347 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 347 Q C 0.432 176.474 176.000 0.069 0.000 0.991 347 Q CA 1.985 57.823 55.803 0.057 0.000 0.893 347 Q CB -0.569 28.185 28.738 0.026 0.000 0.913 347 Q HN 0.273 nan 8.270 nan 0.000 0.428 348 N N 0.408 119.163 118.700 0.091 0.000 2.321 348 N HA 0.276 5.016 4.740 0.000 0.000 0.242 348 N C -0.726 174.861 175.510 0.128 0.000 1.141 348 N CA 0.098 53.207 53.050 0.097 0.000 0.864 348 N CB 0.555 39.100 38.487 0.096 0.000 1.100 348 N HN 0.250 nan 8.380 nan 0.000 0.510 349 L N 0.767 122.063 121.223 0.122 0.000 2.343 349 L HA 0.337 4.677 4.340 0.000 0.000 0.275 349 L C 1.215 178.124 176.870 0.065 0.000 1.056 349 L CA -0.737 54.174 54.840 0.118 0.000 0.804 349 L CB 1.218 43.312 42.059 0.059 0.000 1.203 349 L HN 0.058 nan 8.230 nan 0.000 0.440 350 T N -1.843 112.748 114.554 0.061 0.000 2.855 350 T HA 0.007 4.357 4.350 0.000 0.000 0.314 350 T C 1.037 175.740 174.700 0.006 0.000 1.077 350 T CA -0.315 61.805 62.100 0.033 0.000 1.095 350 T CB 1.029 69.916 68.868 0.032 0.000 0.987 350 T HN 0.750 nan 8.240 nan 0.000 0.546 351 K N 1.134 121.533 120.400 -0.003 0.000 2.074 351 K HA -0.212 4.108 4.320 0.000 0.000 0.209 351 K C 2.115 178.694 176.600 -0.035 0.000 1.048 351 K CA 1.747 58.022 56.287 -0.020 0.000 0.926 351 K CB -0.183 32.307 32.500 -0.017 0.000 0.713 351 K HN 0.678 nan 8.250 nan 0.000 0.444 352 K N 0.436 120.821 120.400 -0.026 0.000 2.057 352 K HA -0.153 4.167 4.320 0.000 0.000 0.207 352 K C 2.318 178.891 176.600 -0.045 0.000 1.049 352 K CA 1.770 58.036 56.287 -0.035 0.000 0.931 352 K CB -0.059 32.429 32.500 -0.021 0.000 0.714 352 K HN 0.266 nan 8.250 nan 0.000 0.440 353 Q N 0.372 120.153 119.800 -0.031 0.000 2.084 353 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 353 Q C 2.147 178.073 176.000 -0.124 0.000 0.978 353 Q CA 1.310 57.085 55.803 -0.047 0.000 0.844 353 Q CB -0.095 28.645 28.738 0.004 0.000 0.898 353 Q HN 0.263 nan 8.270 nan 0.000 0.426 354 R N 0.647 121.072 120.500 -0.124 0.000 2.081 354 R HA -0.168 4.172 4.340 0.000 0.000 0.235 354 R C 2.304 178.495 176.300 -0.182 0.000 1.131 354 R CA 1.488 57.476 56.100 -0.188 0.000 0.960 354 R CB -0.169 30.059 30.300 -0.120 0.000 0.856 354 R HN 0.358 nan 8.270 nan 0.000 0.436 355 Q N -0.059 119.664 119.800 -0.129 0.000 2.050 355 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 355 Q C 2.262 178.191 176.000 -0.118 0.000 0.980 355 Q CA 1.707 57.437 55.803 -0.121 0.000 0.840 355 Q CB 0.006 28.687 28.738 -0.095 0.000 0.898 355 Q HN 0.237 nan 8.270 nan 0.000 0.424 356 S N 1.208 116.844 115.700 -0.107 0.000 2.356 356 S HA -0.146 4.324 4.470 0.000 0.000 0.223 356 S C 1.909 176.468 174.600 -0.068 0.000 1.032 356 S CA 0.947 59.095 58.200 -0.087 0.000 1.005 356 S CB -0.299 62.863 63.200 -0.063 0.000 0.867 356 S HN 0.262 nan 8.310 nan 0.000 0.449 357 L N 1.757 122.899 121.223 -0.136 0.000 2.012 357 L HA -0.105 4.235 4.340 0.000 0.000 0.210 357 L C 2.499 179.329 176.870 -0.066 0.000 1.073 357 L CA 1.678 56.412 54.840 -0.175 0.000 0.748 357 L CB -0.281 41.508 42.059 -0.448 0.000 0.891 357 L HN 0.168 nan 8.230 nan 0.000 0.431 358 R N -0.441 119.999 120.500 -0.099 0.000 2.091 358 R HA -0.214 4.126 4.340 0.000 0.000 0.238 358 R C 2.463 178.787 176.300 0.040 0.000 1.136 358 R CA 1.761 57.838 56.100 -0.039 0.000 0.959 358 R CB -0.233 29.899 30.300 -0.279 0.000 0.856 358 R HN 0.297 nan 8.270 nan 0.000 0.437 359 K N 0.183 120.581 120.400 -0.004 0.000 2.026 359 K HA -0.150 4.170 4.320 0.000 0.000 0.208 359 K C 2.171 178.850 176.600 0.131 0.000 1.048 359 K CA 1.926 58.238 56.287 0.041 0.000 0.929 359 K CB -0.082 32.415 32.500 -0.006 0.000 0.713 359 K HN 0.251 nan 8.250 nan 0.000 0.439 360 M N 0.295 119.985 119.600 0.150 0.000 2.117 360 M HA -0.178 4.302 4.480 0.000 0.000 0.262 360 M C 2.234 178.629 176.300 0.157 0.000 1.065 360 M CA 1.286 56.696 55.300 0.184 0.000 1.114 360 M CB -0.272 32.429 32.600 0.169 0.000 1.361 360 M HN -0.053 nan 8.290 nan 0.000 0.408 361 V N 0.875 120.907 119.914 0.197 0.000 2.295 361 V HA -0.273 3.847 4.120 0.000 0.000 0.246 361 V C 2.235 178.470 176.094 0.236 0.000 1.049 361 V CA 1.830 64.277 62.300 0.244 0.000 1.024 361 V CB -0.560 31.508 31.823 0.408 0.000 0.648 361 V HN 0.430 nan 8.190 nan 0.000 0.447 362 I N 0.095 120.838 120.570 0.288 0.000 2.226 362 I HA -0.243 3.927 4.170 0.000 0.000 0.245 362 I C 2.272 178.474 176.117 0.142 0.000 1.100 362 I CA 1.672 63.111 61.300 0.233 0.000 1.374 362 I CB -0.528 37.582 38.000 0.184 0.000 1.057 362 I HN 0.328 nan 8.210 nan 0.000 0.413 363 D N 0.867 121.344 120.400 0.128 0.000 2.144 363 D HA -0.113 4.527 4.640 0.000 0.000 0.199 363 D C 2.231 178.569 176.300 0.063 0.000 0.984 363 D CA 1.290 55.346 54.000 0.093 0.000 0.834 363 D CB -0.094 40.773 40.800 0.111 0.000 0.955 363 D HN 0.354 nan 8.370 nan 0.000 0.465 364 I N 0.203 120.813 120.570 0.067 0.000 2.193 364 I HA -0.196 3.974 4.170 0.000 0.000 0.240 364 I C 2.401 178.547 176.117 0.048 0.000 1.084 364 I CA 0.538 61.859 61.300 0.035 0.000 1.365 364 I CB -0.201 37.812 38.000 0.023 0.000 1.064 364 I HN -0.135 nan 8.210 nan 0.000 0.410 365 V N 1.240 121.199 119.914 0.075 0.000 2.392 365 V HA -0.268 3.852 4.120 0.000 0.000 0.249 365 V C 2.352 178.507 176.094 0.103 0.000 1.059 365 V CA 1.614 63.974 62.300 0.101 0.000 1.051 365 V CB -0.554 31.331 31.823 0.104 0.000 0.658 365 V HN 0.390 nan 8.190 nan 0.000 0.455 366 L N 0.038 121.308 121.223 0.079 0.000 2.362 366 L HA -0.079 4.261 4.340 0.000 0.000 0.219 366 L C 2.390 179.286 176.870 0.042 0.000 1.134 366 L CA 1.098 55.972 54.840 0.056 0.000 0.807 366 L CB -0.541 41.544 42.059 0.044 0.000 0.927 366 L HN 0.380 nan 8.230 nan 0.000 0.447 367 A N -0.576 122.263 122.820 0.032 0.000 2.218 367 A HA -0.056 4.264 4.320 0.000 0.000 0.209 367 A C 2.140 179.723 177.584 -0.003 0.000 1.168 367 A CA 1.090 53.117 52.037 -0.016 0.000 0.804 367 A CB -0.532 18.441 19.000 -0.044 0.000 0.834 367 A HN 0.452 nan 8.150 nan 0.000 0.482 368 T N -2.395 112.215 114.554 0.094 0.000 3.148 368 T HA 0.013 4.363 4.350 0.000 0.000 0.253 368 T C 0.459 175.288 174.700 0.214 0.000 1.134 368 T CA 0.358 62.579 62.100 0.201 0.000 1.051 368 T CB -0.403 68.612 68.868 0.246 0.000 0.959 368 T HN 0.284 nan 8.240 nan 0.000 0.525 369 D N 1.292 121.773 120.400 0.134 0.000 2.401 369 D HA 0.058 4.698 4.640 0.000 0.000 0.254 369 D C 1.194 177.574 176.300 0.132 0.000 1.192 369 D CA -0.373 53.700 54.000 0.122 0.000 0.885 369 D CB 0.703 41.544 40.800 0.068 0.000 1.147 369 D HN -0.058 nan 8.370 nan 0.000 0.478 370 M N 2.600 122.304 119.600 0.175 0.000 2.346 370 M HA -0.153 4.327 4.480 0.000 0.000 0.263 370 M C 1.884 178.283 176.300 0.165 0.000 1.064 370 M CA 0.869 56.291 55.300 0.204 0.000 1.083 370 M CB -1.106 31.609 32.600 0.192 0.000 1.399 370 M HN 0.536 nan 8.290 nan 0.000 0.435 371 S N -0.706 115.060 115.700 0.110 0.000 2.555 371 S HA -0.038 4.432 4.470 0.000 0.000 0.230 371 S C 1.400 176.043 174.600 0.071 0.000 0.978 371 S CA 0.512 58.764 58.200 0.086 0.000 0.934 371 S CB -0.232 63.002 63.200 0.057 0.000 0.766 371 S HN 0.511 nan 8.310 nan 0.000 0.533 372 K N -0.301 120.135 120.400 0.060 0.000 2.358 372 K HA 0.170 4.490 4.320 0.000 0.000 0.200 372 K C 1.267 177.852 176.600 -0.025 0.000 1.030 372 K CA 0.142 56.432 56.287 0.006 0.000 1.097 372 K CB -0.016 32.469 32.500 -0.024 0.000 0.862 372 K HN 0.479 nan 8.250 nan 0.000 0.534 373 H N 1.864 120.905 119.070 -0.048 0.000 2.290 373 H HA -0.094 4.462 4.556 0.000 0.000 0.298 373 H C 1.978 177.304 175.328 -0.004 0.000 1.087 373 H CA 1.937 57.961 56.048 -0.040 0.000 1.291 373 H CB 0.187 30.030 29.762 0.134 0.000 1.369 373 H HN -0.061 nan 8.280 nan 0.000 0.492 374 M N 0.599 120.146 119.600 -0.088 0.000 2.082 374 M HA -0.195 4.285 4.480 0.000 0.000 0.258 374 M C 1.900 178.120 176.300 -0.133 0.000 1.069 374 M CA 1.369 56.596 55.300 -0.121 0.000 1.102 374 M CB -0.993 31.614 32.600 0.012 0.000 1.336 374 M HN 0.458 nan 8.290 nan 0.000 0.404 375 N N 0.371 119.017 118.700 -0.089 0.000 2.106 375 N HA -0.084 4.656 4.740 0.000 0.000 0.188 375 N C 2.019 177.467 175.510 -0.104 0.000 1.029 375 N CA 1.027 54.032 53.050 -0.075 0.000 0.848 375 N CB -0.438 38.021 38.487 -0.047 0.000 1.007 375 N HN 0.349 nan 8.380 nan 0.000 0.423 376 L N 0.704 121.839 121.223 -0.147 0.000 2.012 376 L HA -0.179 4.161 4.340 0.000 0.000 0.210 376 L C 2.338 179.121 176.870 -0.146 0.000 1.073 376 L CA 0.957 55.703 54.840 -0.156 0.000 0.748 376 L CB -0.282 41.632 42.059 -0.243 0.000 0.891 376 L HN 0.136 nan 8.230 nan 0.000 0.431 377 L N -0.224 120.862 121.223 -0.229 0.000 2.083 377 L HA -0.143 4.197 4.340 0.000 0.000 0.209 377 L C 2.543 179.354 176.870 -0.098 0.000 1.083 377 L CA 2.002 56.732 54.840 -0.182 0.000 0.752 377 L CB -0.741 41.123 42.059 -0.324 0.000 0.899 377 L HN 0.179 nan 8.230 nan 0.000 0.433 378 A N -0.732 122.030 122.820 -0.095 0.000 1.877 378 A HA -0.208 4.112 4.320 0.000 0.000 0.216 378 A C 2.001 179.561 177.584 -0.041 0.000 1.186 378 A CA 1.865 53.870 52.037 -0.053 0.000 0.620 378 A CB -0.830 18.143 19.000 -0.045 0.000 0.822 378 A HN 0.524 nan 8.150 nan 0.000 0.443 379 D N -0.520 119.853 120.400 -0.045 0.000 2.178 379 D HA -0.107 4.533 4.640 0.000 0.000 0.201 379 D C 1.802 178.086 176.300 -0.028 0.000 0.980 379 D CA 1.060 55.040 54.000 -0.033 0.000 0.842 379 D CB -0.309 40.471 40.800 -0.034 0.000 0.948 379 D HN 0.350 nan 8.370 nan 0.000 0.472 380 L N 1.175 122.382 121.223 -0.027 0.000 2.056 380 L HA -0.115 4.225 4.340 0.000 0.000 0.207 380 L C 1.976 178.834 176.870 -0.019 0.000 1.078 380 L CA 1.686 56.520 54.840 -0.011 0.000 0.749 380 L CB -0.180 41.888 42.059 0.014 0.000 0.901 380 L HN -0.176 nan 8.230 nan 0.000 0.433 381 K N -1.344 119.044 120.400 -0.020 0.000 2.057 381 K HA -0.123 4.198 4.320 0.000 0.000 0.207 381 K C 1.871 178.457 176.600 -0.023 0.000 1.049 381 K CA 1.836 58.112 56.287 -0.018 0.000 0.931 381 K CB -0.375 32.119 32.500 -0.011 0.000 0.714 381 K HN 0.344 nan 8.250 nan 0.000 0.440 382 T N 1.450 115.991 114.554 -0.023 0.000 2.803 382 T HA -0.162 4.188 4.350 0.000 0.000 0.269 382 T C 1.649 176.332 174.700 -0.028 0.000 1.052 382 T CA 1.275 63.361 62.100 -0.023 0.000 1.136 382 T CB -0.055 68.801 68.868 -0.020 0.000 0.864 382 T HN 0.260 nan 8.240 nan 0.000 0.467 383 M N 0.545 120.126 119.600 -0.032 0.000 2.447 383 M HA 0.033 4.513 4.480 0.000 0.000 0.264 383 M C 1.829 178.097 176.300 -0.054 0.000 1.095 383 M CA 0.823 56.099 55.300 -0.040 0.000 1.125 383 M CB 0.040 32.618 32.600 -0.038 0.000 1.389 383 M HN 0.039 nan 8.290 nan 0.000 0.459 384 V N 0.833 120.714 119.914 -0.054 0.000 2.548 384 V HA -0.136 3.984 4.120 0.000 0.000 0.249 384 V C 0.804 176.863 176.094 -0.058 0.000 1.055 384 V CA 1.258 63.517 62.300 -0.067 0.000 1.065 384 V CB -0.748 31.039 31.823 -0.060 0.000 0.681 384 V HN 0.496 nan 8.190 nan 0.000 0.462 385 E N -0.085 120.088 120.200 -0.045 0.000 2.342 385 E HA 0.329 4.679 4.350 0.000 0.000 0.257 385 E C 1.046 177.621 176.600 -0.041 0.000 1.150 385 E CA 0.638 57.014 56.400 -0.040 0.000 0.926 385 E CB 0.359 30.041 29.700 -0.030 0.000 1.074 385 E HN 0.370 nan 8.360 nan 0.000 0.449 386 T N -1.600 112.931 114.554 -0.038 0.000 4.386 386 T HA -0.295 4.055 4.350 0.000 0.000 0.320 386 T C 0.058 174.732 174.700 -0.044 0.000 0.916 386 T CA 1.448 63.526 62.100 -0.036 0.000 2.028 386 T CB -1.436 67.414 68.868 -0.031 0.000 1.935 386 T HN 0.508 nan 8.240 nan 0.000 0.894 387 K N 1.536 121.904 120.400 -0.053 0.000 2.349 387 K HA 0.235 4.555 4.320 0.000 0.000 0.288 387 K C -0.103 176.461 176.600 -0.060 0.000 1.058 387 K CA -0.314 55.934 56.287 -0.064 0.000 0.953 387 K CB 0.377 32.831 32.500 -0.076 0.000 0.997 387 K HN 0.524 nan 8.250 nan 0.000 0.477 388 K N 3.621 123.985 120.400 -0.061 0.000 2.281 388 K HA 0.269 4.590 4.320 0.000 0.000 0.272 388 K C -0.812 175.751 176.600 -0.062 0.000 1.048 388 K CA -0.680 55.574 56.287 -0.055 0.000 0.898 388 K CB 1.669 34.139 32.500 -0.050 0.000 1.128 388 K HN 0.252 nan 8.250 nan 0.000 0.460 389 V N 2.015 121.895 119.914 -0.057 0.000 2.715 389 V HA 0.273 4.393 4.120 0.000 0.000 0.310 389 V C 0.477 176.543 176.094 -0.047 0.000 1.054 389 V CA -0.962 61.304 62.300 -0.057 0.000 0.928 389 V CB 1.916 33.706 31.823 -0.055 0.000 1.007 389 V HN 0.890 nan 8.190 nan 0.000 0.437 390 T N 0.055 114.581 114.554 -0.047 0.000 2.849 390 T HA 0.187 4.537 4.350 0.000 0.000 0.284 390 T C 1.499 176.179 174.700 -0.033 0.000 1.004 390 T CA 0.186 62.262 62.100 -0.039 0.000 1.021 390 T CB 1.187 70.031 68.868 -0.039 0.000 1.013 390 T HN 0.915 nan 8.240 nan 0.000 0.527 391 S N 1.873 117.557 115.700 -0.027 0.000 2.381 391 S HA -0.270 4.200 4.470 0.000 0.000 0.230 391 S C 2.261 176.848 174.600 -0.021 0.000 1.052 391 S CA 1.819 60.005 58.200 -0.023 0.000 1.068 391 S CB -1.666 61.523 63.200 -0.020 0.000 0.918 391 S HN 1.082 nan 8.310 nan 0.000 0.448 392 S N 1.450 117.137 115.700 -0.022 0.000 2.370 392 S HA 0.210 4.680 4.470 0.000 0.000 0.226 392 S C 1.850 176.437 174.600 -0.021 0.000 1.033 392 S CA 1.308 59.496 58.200 -0.020 0.000 1.011 392 S CB -1.111 62.076 63.200 -0.021 0.000 0.852 392 S HN 1.627 nan 8.310 nan 0.000 0.457 393 G N -0.410 108.374 108.800 -0.027 0.000 2.613 393 G HA2 -0.051 3.909 3.960 0.000 0.000 0.199 393 G HA3 -0.051 3.909 3.960 0.000 0.000 0.199 393 G C -0.091 174.784 174.900 -0.041 0.000 0.991 393 G CA -0.192 44.891 45.100 -0.028 0.000 0.756 393 G HN 0.553 nan 8.290 nan 0.000 0.515 394 V N 2.660 122.546 119.914 -0.046 0.000 2.686 394 V HA 0.447 4.567 4.120 0.000 0.000 0.295 394 V C 1.350 177.398 176.094 -0.076 0.000 1.055 394 V CA -0.354 61.909 62.300 -0.061 0.000 1.050 394 V CB 1.454 33.243 31.823 -0.057 0.000 0.984 394 V HN 0.318 nan 8.190 nan 0.000 0.482 395 L N 4.449 125.613 121.223 -0.098 0.000 2.464 395 L HA 0.332 4.672 4.340 0.000 0.000 0.264 395 L C -0.281 176.518 176.870 -0.118 0.000 1.199 395 L CA -0.153 54.619 54.840 -0.113 0.000 0.818 395 L CB 0.455 42.431 42.059 -0.140 0.000 1.102 395 L HN 0.449 nan 8.230 nan 0.000 0.473 396 L N 4.039 125.198 121.223 -0.106 0.000 2.353 396 L HA 0.422 4.762 4.340 0.000 0.000 0.270 396 L C -0.846 175.964 176.870 -0.101 0.000 1.003 396 L CA -0.111 54.670 54.840 -0.098 0.000 0.862 396 L CB 1.087 43.103 42.059 -0.071 0.000 1.221 396 L HN 0.410 nan 8.230 nan 0.000 0.430 397 L N 3.736 124.883 121.223 -0.127 0.000 2.301 397 L HA 0.278 4.618 4.340 0.000 0.000 0.278 397 L C 0.835 177.657 176.870 -0.080 0.000 1.022 397 L CA -0.506 54.267 54.840 -0.112 0.000 0.854 397 L CB 1.194 43.154 42.059 -0.164 0.000 1.226 397 L HN 0.617 nan 8.230 nan 0.000 0.429 398 D N 2.478 122.850 120.400 -0.047 0.000 2.087 398 D HA -0.108 4.532 4.640 0.000 0.000 0.201 398 D C 0.414 176.717 176.300 0.005 0.000 0.980 398 D CA 0.776 54.763 54.000 -0.023 0.000 0.849 398 D CB -0.139 40.652 40.800 -0.016 0.000 1.001 398 D HN 0.535 nan 8.370 nan 0.000 0.452 399 N N -0.267 118.445 118.700 0.020 0.000 2.413 399 N HA -0.076 4.664 4.740 0.000 0.000 0.266 399 N C 0.914 176.485 175.510 0.101 0.000 1.238 399 N CA -0.601 52.488 53.050 0.065 0.000 0.972 399 N CB 1.004 39.530 38.487 0.066 0.000 1.210 399 N HN 0.162 nan 8.380 nan 0.000 0.547 400 Y N 0.980 121.295 120.300 0.025 0.000 2.133 400 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 400 Y C 2.796 178.726 175.900 0.051 0.000 1.134 400 Y CA 2.819 60.946 58.100 0.045 0.000 1.133 400 Y CB -0.710 37.772 38.460 0.037 0.000 0.987 400 Y HN 0.698 nan 8.280 nan 0.000 0.502 401 S N -0.493 115.219 115.700 0.020 0.000 2.440 401 S HA -0.224 4.246 4.470 0.000 0.000 0.240 401 S C 1.550 176.078 174.600 -0.119 0.000 1.014 401 S CA 1.865 60.005 58.200 -0.099 0.000 0.980 401 S CB -0.610 62.620 63.200 0.051 0.000 0.775 401 S HN 0.610 nan 8.310 nan 0.000 0.499 402 D N 1.040 121.398 120.400 -0.070 0.000 2.162 402 D HA 0.140 4.780 4.640 0.000 0.000 0.205 402 D C 2.447 178.725 176.300 -0.035 0.000 0.964 402 D CA 0.781 54.754 54.000 -0.045 0.000 0.847 402 D CB -0.121 40.662 40.800 -0.029 0.000 0.988 402 D HN 0.404 nan 8.370 nan 0.000 0.480 403 R N -0.003 120.475 120.500 -0.037 0.000 2.073 403 R HA -0.018 4.322 4.340 0.000 0.000 0.229 403 R C 2.137 178.472 176.300 0.059 0.000 1.120 403 R CA 0.518 56.680 56.100 0.103 0.000 0.967 403 R CB -0.277 30.114 30.300 0.151 0.000 0.862 403 R HN 0.169 nan 8.270 nan 0.000 0.436 404 I N 1.398 121.807 120.570 -0.268 0.000 2.493 404 I HA -0.225 3.945 4.170 0.000 0.000 0.254 404 I C 2.320 178.348 176.117 -0.147 0.000 1.160 404 I CA 1.423 62.527 61.300 -0.326 0.000 1.445 404 I CB -0.160 37.379 38.000 -0.769 0.000 1.086 404 I HN 0.134 nan 8.210 nan 0.000 0.433 405 Q N -0.535 119.200 119.800 -0.108 0.000 2.119 405 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 405 Q C 2.170 178.188 176.000 0.030 0.000 0.972 405 Q CA 1.744 57.523 55.803 -0.041 0.000 0.847 405 Q CB 0.109 28.826 28.738 -0.035 0.000 0.903 405 Q HN 0.439 nan 8.270 nan 0.000 0.433 406 V N 0.756 120.727 119.914 0.095 0.000 2.379 406 V HA -0.242 3.878 4.120 0.000 0.000 0.245 406 V C 2.209 178.414 176.094 0.186 0.000 1.044 406 V CA 1.285 63.718 62.300 0.222 0.000 1.036 406 V CB -0.418 31.606 31.823 0.334 0.000 0.664 406 V HN 0.391 nan 8.190 nan 0.000 0.453 407 L N -0.611 120.640 121.223 0.047 0.000 2.083 407 L HA -0.230 4.111 4.340 0.000 0.000 0.209 407 L C 2.669 179.493 176.870 -0.076 0.000 1.083 407 L CA 1.576 56.347 54.840 -0.114 0.000 0.752 407 L CB -0.538 41.398 42.059 -0.204 0.000 0.899 407 L HN 0.384 nan 8.230 nan 0.000 0.433 408 Q N -0.184 119.591 119.800 -0.042 0.000 1.993 408 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 408 Q C 2.080 178.061 176.000 -0.033 0.000 0.984 408 Q CA 1.555 57.335 55.803 -0.040 0.000 0.837 408 Q CB -0.096 28.617 28.738 -0.041 0.000 0.902 408 Q HN 0.482 nan 8.270 nan 0.000 0.423 409 N N 0.274 118.973 118.700 -0.002 0.000 2.223 409 N HA -0.165 4.575 4.740 0.000 0.000 0.185 409 N C 1.698 177.092 175.510 -0.192 0.000 1.016 409 N CA 1.001 54.054 53.050 0.005 0.000 0.863 409 N CB -0.123 38.436 38.487 0.120 0.000 0.983 409 N HN 0.307 nan 8.380 nan 0.000 0.429 410 M N 0.686 120.135 119.600 -0.251 0.000 2.077 410 M HA -0.125 4.355 4.480 0.000 0.000 0.261 410 M C 1.832 177.882 176.300 -0.417 0.000 1.070 410 M CA 1.397 56.344 55.300 -0.588 0.000 1.125 410 M CB -0.003 32.407 32.600 -0.317 0.000 1.339 410 M HN -0.151 nan 8.290 nan 0.000 0.409 411 V N -0.067 119.709 119.914 -0.230 0.000 2.490 411 V HA -0.275 3.845 4.120 0.000 0.000 0.250 411 V C 2.320 178.315 176.094 -0.165 0.000 1.061 411 V CA 2.208 64.393 62.300 -0.192 0.000 1.064 411 V CB -1.331 30.408 31.823 -0.140 0.000 0.670 411 V HN 0.608 nan 8.190 nan 0.000 0.461 412 H N -0.514 118.425 119.070 -0.219 0.000 2.357 412 H HA -0.164 4.393 4.556 0.000 0.000 0.301 412 H C 2.248 177.449 175.328 -0.212 0.000 1.082 412 H CA 2.189 58.143 56.048 -0.157 0.000 1.342 412 H CB -0.514 29.189 29.762 -0.099 0.000 1.389 412 H HN 0.404 nan 8.280 nan 0.000 0.511 413 C N 0.278 119.309 119.300 -0.448 0.000 2.446 413 C HA 0.011 4.471 4.460 0.000 0.000 0.277 413 C C 3.102 177.972 174.990 -0.199 0.000 1.275 413 C CA 0.972 59.576 59.018 -0.690 0.000 1.727 413 C CB -1.303 25.572 27.740 -1.442 0.000 2.010 413 C HN 0.781 nan 8.230 nan 0.000 0.486 414 A N 0.392 123.099 122.820 -0.189 0.000 1.877 414 A HA -0.252 4.068 4.320 0.000 0.000 0.216 414 A C 1.857 179.366 177.584 -0.126 0.000 1.186 414 A CA 2.367 54.366 52.037 -0.063 0.000 0.620 414 A CB -0.774 18.139 19.000 -0.146 0.000 0.822 414 A HN 0.562 nan 8.150 nan 0.000 0.443 415 D N -0.612 119.673 120.400 -0.191 0.000 2.218 415 D HA -0.051 4.589 4.640 0.000 0.000 0.204 415 D C 0.932 177.237 176.300 0.007 0.000 0.976 415 D CA 0.817 54.739 54.000 -0.131 0.000 0.853 415 D CB -0.100 40.620 40.800 -0.134 0.000 0.939 415 D HN 0.393 nan 8.370 nan 0.000 0.481 416 L N 0.282 121.484 121.223 -0.035 0.000 3.108 416 L HA 0.231 4.571 4.340 0.000 0.000 0.251 416 L C 1.204 178.192 176.870 0.197 0.000 1.315 416 L CA -0.120 54.756 54.840 0.061 0.000 1.048 416 L CB 0.488 42.496 42.059 -0.086 0.000 1.432 416 L HN -0.019 nan 8.230 nan 0.000 0.543 417 S N -3.176 112.603 115.700 0.132 0.000 2.535 417 S HA 0.007 4.477 4.470 0.000 0.000 0.214 417 S C 1.188 175.710 174.600 -0.130 0.000 0.980 417 S CA -0.099 58.178 58.200 0.128 0.000 0.907 417 S CB -0.208 63.097 63.200 0.176 0.000 0.790 417 S HN 0.517 nan 8.310 nan 0.000 0.510 418 N N 3.122 121.719 118.700 -0.172 0.000 2.036 418 N HA -0.079 4.661 4.740 0.000 0.000 0.195 418 N C -1.311 173.952 175.510 -0.412 0.000 1.037 418 N CA 1.644 54.575 53.050 -0.197 0.000 0.855 418 N CB -1.037 37.408 38.487 -0.070 0.000 1.033 418 N HN 0.409 nan 8.380 nan 0.000 0.423 419 P HA -0.094 nan 4.420 nan 0.000 0.228 419 P C 0.982 177.900 177.300 -0.636 0.000 1.151 419 P CA 1.226 63.542 63.100 -1.306 0.000 0.770 419 P CB -0.084 31.193 31.700 -0.704 0.000 0.786 420 T N -5.463 108.838 114.554 -0.422 0.000 3.086 420 T HA 0.148 4.498 4.350 0.000 0.000 0.250 420 T C 0.856 175.552 174.700 -0.006 0.000 1.074 420 T CA -0.082 61.838 62.100 -0.300 0.000 0.988 420 T CB -0.178 68.327 68.868 -0.605 0.000 0.988 420 T HN -0.140 nan 8.240 nan 0.000 0.530 421 K N 1.961 122.331 120.400 -0.049 0.000 2.098 421 K HA 0.449 4.769 4.320 0.000 0.000 0.244 421 K C -2.800 173.830 176.600 0.050 0.000 1.014 421 K CA -2.679 53.602 56.287 -0.011 0.000 0.917 421 K CB 0.056 32.494 32.500 -0.104 0.000 1.072 421 K HN 0.021 nan 8.250 nan 0.000 0.477 422 P HA -0.061 nan 4.420 nan 0.000 0.264 422 P C 0.916 178.238 177.300 0.037 0.000 1.183 422 P CA -0.003 63.115 63.100 0.031 0.000 0.763 422 P CB 0.383 32.088 31.700 0.008 0.000 0.807 423 L N 3.989 125.205 121.223 -0.013 0.000 2.064 423 L HA -0.281 4.059 4.340 0.000 0.000 0.216 423 L C 2.270 179.054 176.870 -0.143 0.000 1.077 423 L CA 1.990 56.770 54.840 -0.100 0.000 0.766 423 L CB -1.031 40.809 42.059 -0.365 0.000 0.890 423 L HN 0.477 nan 8.230 nan 0.000 0.435 424 Q N -0.983 118.736 119.800 -0.135 0.000 2.135 424 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 424 Q C 2.242 178.188 176.000 -0.090 0.000 0.981 424 Q CA 2.115 57.841 55.803 -0.129 0.000 0.856 424 Q CB -0.121 28.572 28.738 -0.075 0.000 0.902 424 Q HN 0.635 nan 8.270 nan 0.000 0.425 425 L N -0.605 120.603 121.223 -0.025 0.000 2.023 425 L HA -0.173 4.167 4.340 0.000 0.000 0.205 425 L C 2.502 179.508 176.870 0.227 0.000 1.073 425 L CA 1.086 55.948 54.840 0.037 0.000 0.745 425 L CB -0.831 41.257 42.059 0.049 0.000 0.900 425 L HN 0.300 nan 8.230 nan 0.000 0.435 426 Y N 1.741 122.139 120.300 0.163 0.000 2.069 426 Y HA -0.317 4.233 4.550 0.000 0.000 0.278 426 Y C 2.705 178.753 175.900 0.246 0.000 1.175 426 Y CA 1.606 59.873 58.100 0.279 0.000 1.134 426 Y CB -0.578 37.994 38.460 0.187 0.000 0.965 426 Y HN 0.063 nan 8.280 nan 0.000 0.498 427 R N -0.159 120.355 120.500 0.023 0.000 2.105 427 R HA -0.204 4.136 4.340 0.000 0.000 0.239 427 R C 2.304 178.576 176.300 -0.046 0.000 1.135 427 R CA 1.798 57.844 56.100 -0.090 0.000 0.967 427 R CB -0.395 29.771 30.300 -0.222 0.000 0.861 427 R HN 0.552 nan 8.270 nan 0.000 0.442 428 Q N -0.614 119.107 119.800 -0.130 0.000 2.079 428 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 428 Q C 1.844 177.753 176.000 -0.152 0.000 0.974 428 Q CA 1.502 57.107 55.803 -0.330 0.000 0.840 428 Q CB -0.126 28.121 28.738 -0.818 0.000 0.898 428 Q HN 0.471 nan 8.270 nan 0.000 0.430 429 W N 0.616 122.009 121.300 0.155 0.000 2.355 429 W HA -0.164 4.496 4.660 0.000 0.000 0.309 429 W C 2.496 179.092 176.519 0.129 0.000 1.206 429 W CA 1.129 58.625 57.345 0.252 0.000 1.284 429 W CB -0.353 29.314 29.460 0.345 0.000 1.145 429 W HN 0.075 nan 8.180 nan 0.000 0.502 430 T N 0.101 114.831 114.554 0.294 0.000 2.759 430 T HA -0.223 4.127 4.350 0.000 0.000 0.269 430 T C 1.027 175.699 174.700 -0.047 0.000 1.042 430 T CA 1.829 63.955 62.100 0.043 0.000 1.140 430 T CB -0.505 68.340 68.868 -0.038 0.000 0.864 430 T HN 0.073 nan 8.240 nan 0.000 0.455 431 D N 0.800 121.194 120.400 -0.011 0.000 2.117 431 D HA -0.021 4.619 4.640 0.000 0.000 0.197 431 D C 2.418 178.674 176.300 -0.072 0.000 0.987 431 D CA 0.948 54.919 54.000 -0.048 0.000 0.829 431 D CB -0.216 40.548 40.800 -0.059 0.000 0.961 431 D HN 0.327 nan 8.370 nan 0.000 0.460 432 R N -0.033 120.461 120.500 -0.010 0.000 2.073 432 R HA -0.074 4.266 4.340 0.000 0.000 0.234 432 R C 2.311 178.568 176.300 -0.071 0.000 1.134 432 R CA 0.578 56.695 56.100 0.029 0.000 0.952 432 R CB -0.344 30.066 30.300 0.184 0.000 0.850 432 R HN 0.120 nan 8.270 nan 0.000 0.433 433 I N 0.478 120.939 120.570 -0.182 0.000 2.286 433 I HA -0.235 3.935 4.170 0.000 0.000 0.248 433 I C 1.758 177.293 176.117 -0.971 0.000 1.115 433 I CA 1.560 62.411 61.300 -0.748 0.000 1.392 433 I CB 0.014 37.345 38.000 -1.114 0.000 1.065 433 I HN 0.133 nan 8.210 nan 0.000 0.418 434 M N -0.521 118.665 119.600 -0.691 0.000 2.254 434 M HA -0.140 4.340 4.480 0.000 0.000 0.265 434 M C 2.172 178.030 176.300 -0.737 0.000 1.066 434 M CA 1.268 56.086 55.300 -0.804 0.000 1.123 434 M CB -1.413 30.849 32.600 -0.563 0.000 1.388 434 M HN 0.366 nan 8.290 nan 0.000 0.425 435 E N 0.320 120.320 120.200 -0.333 0.000 2.204 435 E HA -0.206 4.144 4.350 0.000 0.000 0.194 435 E C 1.847 178.402 176.600 -0.074 0.000 0.989 435 E CA 0.958 57.298 56.400 -0.100 0.000 0.824 435 E CB 0.209 29.893 29.700 -0.027 0.000 0.756 435 E HN 0.593 nan 8.360 nan 0.000 0.477 436 E N -0.797 119.311 120.200 -0.153 0.000 2.140 436 E HA -0.093 4.257 4.350 0.000 0.000 0.191 436 E C 1.658 178.304 176.600 0.077 0.000 0.973 436 E CA 0.194 56.577 56.400 -0.029 0.000 0.829 436 E CB 0.047 29.733 29.700 -0.024 0.000 0.781 436 E HN 0.185 nan 8.360 nan 0.000 0.466 437 F N 0.429 120.237 119.950 -0.238 0.000 2.134 437 F HA -0.153 4.374 4.527 0.000 0.000 0.299 437 F C 1.968 177.708 175.800 -0.100 0.000 1.097 437 F CA 0.821 58.682 58.000 -0.232 0.000 1.264 437 F CB -0.946 37.828 39.000 -0.376 0.000 1.001 437 F HN 0.104 nan 8.300 nan 0.000 0.479 438 F N 0.044 120.080 119.950 0.143 0.000 2.134 438 F HA -0.091 4.436 4.527 0.000 0.000 0.299 438 F C -0.234 175.570 175.800 0.007 0.000 1.097 438 F CA 0.730 58.753 58.000 0.039 0.000 1.264 438 F CB -2.689 36.310 39.000 -0.001 0.000 1.001 438 F HN 0.007 nan 8.300 nan 0.000 0.479 439 P HA -0.178 nan 4.420 nan 0.000 0.220 439 P C 1.682 178.999 177.300 0.028 0.000 1.148 439 P CA 1.462 64.617 63.100 0.092 0.000 0.803 439 P CB -0.147 31.595 31.700 0.070 0.000 0.782 440 Q N -0.449 119.351 119.800 0.000 0.000 2.083 440 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 440 Q C 2.172 178.156 176.000 -0.026 0.000 0.969 440 Q CA 1.784 57.501 55.803 -0.143 0.000 0.838 440 Q CB -0.951 27.677 28.738 -0.183 0.000 0.900 440 Q HN 0.149 nan 8.270 nan 0.000 0.436 441 G N 0.626 109.465 108.800 0.064 0.000 2.422 441 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 441 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 441 G C 0.933 175.883 174.900 0.082 0.000 1.146 441 G CA 1.049 46.205 45.100 0.094 0.000 0.769 441 G HN 0.368 nan 8.290 nan 0.000 0.547 442 D N 0.428 120.870 120.400 0.070 0.000 2.097 442 D HA -0.049 4.591 4.640 0.000 0.000 0.197 442 D C 2.666 179.013 176.300 0.079 0.000 0.984 442 D CA 0.434 54.470 54.000 0.059 0.000 0.826 442 D CB -0.219 40.610 40.800 0.048 0.000 0.973 442 D HN 0.067 nan 8.370 nan 0.000 0.460 443 R N 0.933 121.477 120.500 0.075 0.000 2.103 443 R HA -0.138 4.202 4.340 0.000 0.000 0.242 443 R C 2.087 178.515 176.300 0.214 0.000 1.142 443 R CA 1.007 57.182 56.100 0.124 0.000 0.960 443 R CB -0.461 29.871 30.300 0.054 0.000 0.858 443 R HN 0.484 nan 8.270 nan 0.000 0.439 444 E N -0.245 120.092 120.200 0.228 0.000 2.107 444 E HA -0.124 4.226 4.350 0.000 0.000 0.191 444 E C 2.150 178.827 176.600 0.128 0.000 0.982 444 E CA 0.458 56.994 56.400 0.227 0.000 0.809 444 E CB -0.113 29.717 29.700 0.216 0.000 0.756 444 E HN 0.233 nan 8.360 nan 0.000 0.459 445 R N 1.152 121.715 120.500 0.105 0.000 2.075 445 R HA -0.156 4.184 4.340 0.000 0.000 0.232 445 R C 1.939 178.283 176.300 0.073 0.000 1.126 445 R CA 1.420 57.568 56.100 0.081 0.000 0.963 445 R CB 0.105 30.453 30.300 0.080 0.000 0.858 445 R HN 0.181 nan 8.270 nan 0.000 0.435 446 E N -0.228 120.020 120.200 0.080 0.000 2.031 446 E HA -0.166 4.184 4.350 0.000 0.000 0.193 446 E C 2.032 178.669 176.600 0.062 0.000 0.994 446 E CA 0.847 57.287 56.400 0.068 0.000 0.800 446 E CB -0.050 29.695 29.700 0.075 0.000 0.752 446 E HN 0.163 nan 8.360 nan 0.000 0.447 447 R N -0.351 120.195 120.500 0.076 0.000 2.200 447 R HA -0.097 4.243 4.340 0.000 0.000 0.234 447 R C 1.501 177.820 176.300 0.031 0.000 1.127 447 R CA 1.082 57.212 56.100 0.050 0.000 0.989 447 R CB -0.435 29.894 30.300 0.048 0.000 0.869 447 R HN 0.465 nan 8.270 nan 0.000 0.459 448 G N 0.319 109.144 108.800 0.041 0.000 2.157 448 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 448 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 448 G C 0.223 175.137 174.900 0.025 0.000 0.979 448 G CA 0.401 45.519 45.100 0.029 0.000 0.650 448 G HN 0.221 nan 8.290 nan 0.000 0.529 449 M N 0.302 119.921 119.600 0.031 0.000 2.202 449 M HA 0.433 4.913 4.480 0.000 0.000 0.316 449 M C 0.753 177.075 176.300 0.035 0.000 1.138 449 M CA -0.347 54.967 55.300 0.022 0.000 1.151 449 M CB 0.432 33.043 32.600 0.019 0.000 1.422 449 M HN 0.265 nan 8.290 nan 0.000 0.471 450 E N 2.012 122.227 120.200 0.025 0.000 2.351 450 E HA 0.068 4.419 4.350 0.000 0.000 0.266 450 E C -0.975 175.651 176.600 0.043 0.000 1.031 450 E CA -0.171 56.246 56.400 0.028 0.000 0.911 450 E CB 0.283 29.993 29.700 0.016 0.000 0.986 450 E HN 0.306 nan 8.360 nan 0.000 0.446 451 I N 4.452 125.052 120.570 0.050 0.000 2.587 451 I HA -0.025 4.145 4.170 0.000 0.000 0.284 451 I C 0.445 176.588 176.117 0.042 0.000 1.134 451 I CA 0.177 61.513 61.300 0.059 0.000 1.410 451 I CB -0.038 38.000 38.000 0.063 0.000 1.392 451 I HN 0.522 nan 8.210 nan 0.000 0.545 452 S N 8.798 124.520 115.700 0.037 0.000 2.566 452 S HA 0.123 4.593 4.470 0.000 0.000 0.280 452 S C -1.920 172.669 174.600 -0.018 0.000 1.343 452 S CA -0.595 57.603 58.200 -0.004 0.000 1.036 452 S CB 0.111 63.288 63.200 -0.040 0.000 0.866 452 S HN 0.511 nan 8.310 nan 0.000 0.526 453 P HA 0.075 nan 4.420 nan 0.000 0.271 453 P C 0.493 177.766 177.300 -0.046 0.000 1.218 453 P CA 0.180 63.269 63.100 -0.019 0.000 0.780 453 P CB 0.423 32.111 31.700 -0.020 0.000 0.901 454 M N -0.631 118.989 119.600 0.033 0.000 2.872 454 M HA -0.248 4.232 4.480 0.000 0.000 0.170 454 M C 0.987 177.374 176.300 0.146 0.000 0.663 454 M CA 1.639 56.989 55.300 0.083 0.000 0.650 454 M CB -2.526 30.086 32.600 0.020 0.000 2.358 454 M HN 0.344 nan 8.290 nan 0.000 0.271 455 C N 0.682 120.013 119.300 0.052 0.000 2.576 455 C HA 0.105 4.566 4.460 0.000 0.000 0.267 455 C C 0.907 176.087 174.990 0.316 0.000 1.364 455 C CA 0.139 59.243 59.018 0.143 0.000 1.723 455 C CB -1.197 26.528 27.740 -0.025 0.000 1.778 455 C HN 0.425 nan 8.230 nan 0.000 0.572 456 D N 1.260 121.805 120.400 0.241 0.000 2.393 456 D HA 0.065 4.705 4.640 0.000 0.000 0.232 456 D C 1.387 177.667 176.300 -0.034 0.000 1.192 456 D CA 0.074 54.143 54.000 0.114 0.000 0.882 456 D CB 0.374 41.220 40.800 0.077 0.000 1.038 456 D HN 0.217 nan 8.370 nan 0.000 0.499 457 K N 2.918 123.078 120.400 -0.400 0.000 2.127 457 K HA -0.232 4.088 4.320 0.000 0.000 0.208 457 K C 0.654 176.811 176.600 -0.739 0.000 1.047 457 K CA 1.287 56.895 56.287 -1.133 0.000 0.927 457 K CB 0.023 31.904 32.500 -1.033 0.000 0.716 457 K HN 0.597 nan 8.250 nan 0.000 0.450 458 H N -0.816 118.130 119.070 -0.206 0.000 2.539 458 H HA 0.147 4.703 4.556 0.000 0.000 0.269 458 H C 0.324 175.618 175.328 -0.058 0.000 0.980 458 H CA 0.351 56.328 56.048 -0.119 0.000 1.152 458 H CB 0.408 30.125 29.762 -0.075 0.000 1.407 458 H HN 0.243 nan 8.280 nan 0.000 0.564 459 N N 0.351 119.076 118.700 0.042 0.000 2.475 459 N HA 0.206 4.946 4.740 0.000 0.000 0.272 459 N C -0.424 175.139 175.510 0.087 0.000 1.482 459 N CA 0.015 53.104 53.050 0.066 0.000 0.863 459 N CB 1.443 39.973 38.487 0.072 0.000 1.400 459 N HN 0.091 nan 8.380 nan 0.000 0.489 460 A N 0.285 123.169 122.820 0.106 0.000 2.304 460 A HA 0.658 4.978 4.320 0.000 0.000 0.301 460 A C 0.281 177.953 177.584 0.147 0.000 1.132 460 A CA -0.164 51.987 52.037 0.190 0.000 0.819 460 A CB 0.618 19.863 19.000 0.409 0.000 1.094 460 A HN 0.072 nan 8.150 nan 0.000 0.492 461 S N 1.695 117.477 115.700 0.137 0.000 2.062 461 S HA 0.226 4.696 4.470 0.000 0.000 0.163 461 S C 1.167 175.833 174.600 0.108 0.000 1.612 461 S CA -0.498 57.768 58.200 0.109 0.000 1.251 461 S CB 0.528 63.782 63.200 0.090 0.000 1.174 461 S HN 0.535 nan 8.310 nan 0.000 0.428 462 V N 1.704 121.693 119.914 0.125 0.000 2.277 462 V HA -0.334 3.786 4.120 0.000 0.000 0.255 462 V C 2.338 178.463 176.094 0.053 0.000 1.074 462 V CA 2.213 64.566 62.300 0.088 0.000 1.058 462 V CB -0.618 31.278 31.823 0.121 0.000 0.656 462 V HN 0.526 nan 8.190 nan 0.000 0.449 463 E N 0.036 120.311 120.200 0.126 0.000 2.031 463 E HA -0.181 4.169 4.350 0.000 0.000 0.193 463 E C 2.216 178.875 176.600 0.098 0.000 0.994 463 E CA 1.335 57.845 56.400 0.182 0.000 0.800 463 E CB -0.365 29.450 29.700 0.191 0.000 0.752 463 E HN 0.592 nan 8.360 nan 0.000 0.447 464 K N 0.329 120.784 120.400 0.091 0.000 2.063 464 K HA -0.090 4.230 4.320 0.000 0.000 0.208 464 K C 2.367 179.026 176.600 0.098 0.000 1.048 464 K CA 1.445 57.787 56.287 0.092 0.000 0.928 464 K CB -0.233 32.322 32.500 0.091 0.000 0.713 464 K HN -0.039 nan 8.250 nan 0.000 0.442 465 S N 1.009 116.760 115.700 0.085 0.000 2.370 465 S HA -0.168 4.302 4.470 0.000 0.000 0.226 465 S C 1.928 176.592 174.600 0.105 0.000 1.033 465 S CA 1.198 59.457 58.200 0.098 0.000 1.011 465 S CB -0.158 63.081 63.200 0.066 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.641 120.437 119.800 -0.007 0.000 2.046 466 Q HA 0.000 4.341 4.340 0.000 0.000 0.200 466 Q C 2.490 178.562 176.000 0.120 0.000 0.975 466 Q CA 0.984 56.779 55.803 -0.014 0.000 0.836 466 Q CB -0.948 27.464 28.738 -0.544 0.000 0.896 466 Q HN 0.453 nan 8.270 nan 0.000 0.428 467 V N 0.493 120.460 119.914 0.088 0.000 2.332 467 V HA -0.211 3.909 4.120 0.000 0.000 0.248 467 V C 2.286 178.397 176.094 0.028 0.000 1.055 467 V CA 1.981 64.336 62.300 0.090 0.000 1.038 467 V CB -1.240 30.634 31.823 0.085 0.000 0.651 467 V HN 0.439 nan 8.190 nan 0.000 0.450 468 G N -0.924 107.931 108.800 0.092 0.000 2.404 468 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 468 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 468 G C 1.527 176.537 174.900 0.184 0.000 1.174 468 G CA 0.837 46.005 45.100 0.114 0.000 0.780 468 G HN 0.447 nan 8.290 nan 0.000 0.537 469 F N 1.688 121.702 119.950 0.107 0.000 2.126 469 F HA -0.050 4.477 4.527 0.000 0.000 0.299 469 F C 2.409 178.248 175.800 0.066 0.000 1.096 469 F CA 1.020 59.085 58.000 0.108 0.000 1.255 469 F CB -0.228 38.817 39.000 0.074 0.000 0.997 469 F HN 0.117 nan 8.300 nan 0.000 0.479 470 I N -0.226 120.316 120.570 -0.047 0.000 2.233 470 I HA -0.256 3.914 4.170 0.000 0.000 0.243 470 I C 2.040 178.091 176.117 -0.111 0.000 1.093 470 I CA 1.371 62.597 61.300 -0.122 0.000 1.380 470 I CB -0.620 37.395 38.000 0.026 0.000 1.067 470 I HN 0.021 nan 8.210 nan 0.000 0.413 471 D N 0.419 120.689 120.400 -0.218 0.000 2.117 471 D HA -0.183 4.457 4.640 0.000 0.000 0.197 471 D C 2.021 178.119 176.300 -0.337 0.000 0.987 471 D CA 1.752 55.529 54.000 -0.373 0.000 0.829 471 D CB -0.226 40.172 40.800 -0.670 0.000 0.961 471 D HN 0.372 nan 8.370 nan 0.000 0.460 472 Y N -0.377 119.952 120.300 0.048 0.000 2.448 472 Y HA 0.096 4.646 4.550 0.000 0.000 0.289 472 Y C 2.034 177.960 175.900 0.045 0.000 1.114 472 Y CA 0.153 58.290 58.100 0.063 0.000 1.235 472 Y CB 0.248 38.756 38.460 0.080 0.000 1.045 472 Y HN -0.048 nan 8.280 nan 0.000 0.554 473 I N -2.068 118.519 120.570 0.027 0.000 3.632 473 I HA 0.000 4.170 4.170 0.000 0.000 0.246 473 I C 2.095 178.114 176.117 -0.164 0.000 1.125 473 I CA 0.424 61.640 61.300 -0.141 0.000 1.519 473 I CB -1.153 36.625 38.000 -0.370 0.000 1.555 473 I HN -0.106 nan 8.210 nan 0.000 0.452 474 V N 1.879 121.564 119.914 -0.383 0.000 2.233 474 V HA -0.309 3.811 4.120 0.000 0.000 0.247 474 V C 2.636 178.789 176.094 0.097 0.000 1.050 474 V CA 2.403 64.602 62.300 -0.169 0.000 1.010 474 V CB -1.182 30.443 31.823 -0.329 0.000 0.637 474 V HN 0.489 nan 8.190 nan 0.000 0.444 475 H N 0.944 120.014 119.070 -0.001 0.000 2.321 475 H HA -0.105 4.451 4.556 0.000 0.000 0.300 475 H C 0.126 175.525 175.328 0.118 0.000 1.087 475 H CA 2.371 58.463 56.048 0.073 0.000 1.319 475 H CB -1.084 28.686 29.762 0.013 0.000 1.379 475 H HN 0.320 nan 8.280 nan 0.000 0.501 476 P HA -0.153 nan 4.420 nan 0.000 0.215 476 P C 1.931 179.314 177.300 0.138 0.000 1.153 476 P CA 1.003 64.224 63.100 0.202 0.000 0.853 476 P CB -0.157 31.670 31.700 0.212 0.000 0.788 477 L N -1.776 119.535 121.223 0.146 0.000 2.005 477 L HA -0.040 4.300 4.340 0.000 0.000 0.207 477 L C 2.082 178.944 176.870 -0.013 0.000 1.072 477 L CA 1.776 56.663 54.840 0.078 0.000 0.744 477 L CB -1.485 40.621 42.059 0.077 0.000 0.895 477 L HN -0.057 nan 8.230 nan 0.000 0.433 478 W N 0.506 121.795 121.300 -0.018 0.000 2.374 478 W HA -0.151 4.509 4.660 0.000 0.000 0.288 478 W C 2.670 179.169 176.519 -0.033 0.000 1.218 478 W CA 1.574 58.904 57.345 -0.024 0.000 1.245 478 W CB -0.118 29.267 29.460 -0.125 0.000 1.126 478 W HN 0.359 nan 8.180 nan 0.000 0.545 479 E N -0.374 119.857 120.200 0.051 0.000 2.077 479 E HA -0.196 4.154 4.350 0.000 0.000 0.193 479 E C 1.855 178.496 176.600 0.068 0.000 0.989 479 E CA 2.055 58.453 56.400 -0.004 0.000 0.800 479 E CB -0.200 29.474 29.700 -0.043 0.000 0.746 479 E HN 0.082 nan 8.360 nan 0.000 0.452 480 T N 0.827 115.424 114.554 0.071 0.000 2.746 480 T HA -0.181 4.169 4.350 0.000 0.000 0.267 480 T C 1.264 175.993 174.700 0.048 0.000 1.039 480 T CA 1.168 63.299 62.100 0.051 0.000 1.142 480 T CB -0.505 68.391 68.868 0.047 0.000 0.866 480 T HN 0.442 nan 8.240 nan 0.000 0.444 481 W N 2.172 123.415 121.300 -0.095 0.000 2.358 481 W HA -0.101 4.559 4.660 0.000 0.000 0.303 481 W C 2.471 178.969 176.519 -0.035 0.000 1.208 481 W CA 1.202 58.471 57.345 -0.125 0.000 1.274 481 W CB -0.521 28.744 29.460 -0.325 0.000 1.138 481 W HN 0.304 nan 8.180 nan 0.000 0.515 482 A N 0.607 123.499 122.820 0.120 0.000 1.978 482 A HA -0.258 4.062 4.320 0.000 0.000 0.220 482 A C 1.585 179.153 177.584 -0.025 0.000 1.170 482 A CA 2.302 54.373 52.037 0.056 0.000 0.636 482 A CB -1.021 18.052 19.000 0.122 0.000 0.810 482 A HN 0.301 nan 8.150 nan 0.000 0.448 483 D N -0.760 119.627 120.400 -0.021 0.000 2.084 483 D HA -0.102 4.538 4.640 0.000 0.000 0.196 483 D C 1.832 178.071 176.300 -0.101 0.000 0.985 483 D CA 1.180 55.170 54.000 -0.017 0.000 0.826 483 D CB -0.255 40.528 40.800 -0.027 0.000 0.978 483 D HN 0.298 nan 8.370 nan 0.000 0.456 484 L N 0.416 121.503 121.223 -0.227 0.000 2.043 484 L HA -0.123 4.217 4.340 0.000 0.000 0.212 484 L C 1.679 178.341 176.870 -0.346 0.000 1.075 484 L CA 1.396 56.045 54.840 -0.318 0.000 0.752 484 L CB -0.217 41.552 42.059 -0.484 0.000 0.891 484 L HN 0.136 nan 8.230 nan 0.000 0.432 485 V N -3.224 116.418 119.914 -0.454 0.000 3.177 485 V HA 0.178 4.298 4.120 0.000 0.000 0.342 485 V C 0.947 176.943 176.094 -0.163 0.000 1.379 485 V CA -0.673 61.425 62.300 -0.338 0.000 1.191 485 V CB -1.489 30.063 31.823 -0.450 0.000 1.167 485 V HN 0.380 nan 8.190 nan 0.000 0.471 486 H N 4.488 123.452 119.070 -0.177 0.000 3.167 486 H HA 0.090 4.646 4.556 0.000 0.000 0.306 486 H C -1.929 173.350 175.328 -0.082 0.000 0.965 486 H CA 0.219 56.203 56.048 -0.107 0.000 1.408 486 H CB 1.628 31.337 29.762 -0.088 0.000 1.406 486 H HN 0.402 nan 8.280 nan 0.000 0.576 487 P HA 0.145 nan 4.420 nan 0.000 0.285 487 P C -0.033 177.079 177.300 -0.314 0.000 1.758 487 P CA -0.355 62.294 63.100 -0.752 0.000 1.278 487 P CB 0.460 31.550 31.700 -1.017 0.000 1.620 488 D N 1.359 121.642 120.400 -0.195 0.000 2.221 488 D HA -0.118 4.522 4.640 0.000 0.000 0.204 488 D C 1.579 177.819 176.300 -0.100 0.000 0.982 488 D CA 1.269 55.199 54.000 -0.118 0.000 0.857 488 D CB -0.149 40.608 40.800 -0.071 0.000 0.934 488 D HN 0.277 nan 8.370 nan 0.000 0.475 489 A N 0.251 123.024 122.820 -0.078 0.000 2.345 489 A HA 0.032 4.352 4.320 0.000 0.000 0.225 489 A C 1.862 179.402 177.584 -0.073 0.000 1.243 489 A CA -0.001 52.023 52.037 -0.022 0.000 0.875 489 A CB 0.118 19.235 19.000 0.195 0.000 0.929 489 A HN -0.065 nan 8.150 nan 0.000 0.502 490 Q N 1.050 120.780 119.800 -0.117 0.000 2.096 490 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 490 Q C 1.188 177.132 176.000 -0.095 0.000 0.982 490 Q CA 2.320 58.061 55.803 -0.103 0.000 0.850 490 Q CB -0.214 28.445 28.738 -0.130 0.000 0.901 490 Q HN 0.625 nan 8.270 nan 0.000 0.422 491 D N -0.576 119.753 120.400 -0.118 0.000 2.117 491 D HA -0.112 4.528 4.640 0.000 0.000 0.198 491 D C 1.942 178.145 176.300 -0.161 0.000 0.982 491 D CA 1.211 55.142 54.000 -0.115 0.000 0.828 491 D CB -0.116 40.617 40.800 -0.111 0.000 0.967 491 D HN 0.359 nan 8.370 nan 0.000 0.464 492 I N 0.921 121.327 120.570 -0.273 0.000 2.163 492 I HA -0.246 3.924 4.170 0.000 0.000 0.243 492 I C 2.648 178.585 176.117 -0.300 0.000 1.085 492 I CA 0.671 61.724 61.300 -0.412 0.000 1.347 492 I CB -0.219 37.354 38.000 -0.712 0.000 1.044 492 I HN 0.017 nan 8.210 nan 0.000 0.408 493 L N 0.527 121.640 121.223 -0.183 0.000 2.012 493 L HA -0.269 4.071 4.340 0.000 0.000 0.210 493 L C 2.268 179.105 176.870 -0.055 0.000 1.073 493 L CA 1.662 56.438 54.840 -0.107 0.000 0.748 493 L CB -0.511 41.530 42.059 -0.030 0.000 0.891 493 L HN 0.313 nan 8.230 nan 0.000 0.431 494 D N -0.849 119.526 120.400 -0.042 0.000 2.104 494 D HA -0.172 4.468 4.640 0.000 0.000 0.194 494 D C 2.038 178.337 176.300 -0.001 0.000 0.994 494 D CA 1.856 55.853 54.000 -0.004 0.000 0.830 494 D CB -0.294 40.501 40.800 -0.009 0.000 0.959 494 D HN 0.313 nan 8.370 nan 0.000 0.452 495 T N 1.547 116.080 114.554 -0.035 0.000 2.720 495 T HA -0.164 4.186 4.350 0.000 0.000 0.268 495 T C 1.958 176.654 174.700 -0.008 0.000 1.037 495 T CA 0.668 62.758 62.100 -0.015 0.000 1.144 495 T CB -0.401 68.451 68.868 -0.027 0.000 0.864 495 T HN 0.038 nan 8.240 nan 0.000 0.444 496 L N 1.582 122.764 121.223 -0.069 0.000 2.012 496 L HA -0.111 4.229 4.340 0.000 0.000 0.210 496 L C 2.265 179.178 176.870 0.072 0.000 1.073 496 L CA 1.855 56.659 54.840 -0.061 0.000 0.748 496 L CB -0.695 41.274 42.059 -0.150 0.000 0.891 496 L HN 0.291 nan 8.230 nan 0.000 0.431 497 E N -0.799 119.461 120.200 0.100 0.000 2.150 497 E HA -0.197 4.153 4.350 0.000 0.000 0.193 497 E C 1.733 178.407 176.600 0.123 0.000 0.985 497 E CA 1.118 57.597 56.400 0.132 0.000 0.814 497 E CB -0.177 29.601 29.700 0.130 0.000 0.752 497 E HN 0.579 nan 8.360 nan 0.000 0.466 498 D N 0.755 121.222 120.400 0.111 0.000 2.097 498 D HA -0.099 4.541 4.640 0.000 0.000 0.197 498 D C 1.668 178.090 176.300 0.204 0.000 0.984 498 D CA 0.731 54.809 54.000 0.130 0.000 0.826 498 D CB -0.314 40.543 40.800 0.095 0.000 0.973 498 D HN 0.074 nan 8.370 nan 0.000 0.460 499 N N 0.935 119.768 118.700 0.222 0.000 2.223 499 N HA -0.151 4.589 4.740 0.000 0.000 0.185 499 N C 1.778 177.585 175.510 0.494 0.000 1.016 499 N CA 0.428 53.704 53.050 0.376 0.000 0.863 499 N CB -0.202 38.551 38.487 0.443 0.000 0.983 499 N HN 0.273 nan 8.380 nan 0.000 0.429 500 R N 1.242 121.950 120.500 0.347 0.000 2.073 500 R HA -0.088 4.252 4.340 0.000 0.000 0.234 500 R C 1.274 177.741 176.300 0.278 0.000 1.134 500 R CA 1.141 57.428 56.100 0.312 0.000 0.952 500 R CB 0.122 30.527 30.300 0.175 0.000 0.850 500 R HN 0.061 nan 8.270 nan 0.000 0.433 501 E N -0.193 120.138 120.200 0.218 0.000 2.110 501 E HA -0.219 4.131 4.350 0.000 0.000 0.193 501 E C 1.434 178.138 176.600 0.173 0.000 0.988 501 E CA 0.994 57.489 56.400 0.159 0.000 0.804 501 E CB -0.459 29.314 29.700 0.123 0.000 0.745 501 E HN 0.469 nan 8.360 nan 0.000 0.458 502 W N 0.639 121.979 121.300 0.067 0.000 2.353 502 W HA -0.256 4.404 4.660 0.000 0.000 0.319 502 W C 2.036 178.533 176.519 -0.037 0.000 1.207 502 W CA 1.631 58.968 57.345 -0.014 0.000 1.291 502 W CB -0.711 28.708 29.460 -0.068 0.000 1.159 502 W HN 0.055 nan 8.180 nan 0.000 0.478 503 Y N 0.700 121.174 120.300 0.290 0.000 2.224 503 Y HA -0.300 4.250 4.550 0.000 0.000 0.289 503 Y C 2.669 178.540 175.900 -0.049 0.000 1.146 503 Y CA 2.296 60.453 58.100 0.095 0.000 1.182 503 Y CB -1.183 37.418 38.460 0.236 0.000 0.983 503 Y HN 0.108 nan 8.280 nan 0.000 0.524 504 Q N -0.005 119.885 119.800 0.150 0.000 2.061 504 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 504 Q C 2.270 178.248 176.000 -0.035 0.000 0.984 504 Q CA 2.493 58.334 55.803 0.064 0.000 0.846 504 Q CB -0.475 28.302 28.738 0.064 0.000 0.902 504 Q HN 0.312 nan 8.270 nan 0.000 0.421 505 S N -0.448 115.184 115.700 -0.114 0.000 2.383 505 S HA -0.136 4.334 4.470 0.000 0.000 0.229 505 S C 1.855 176.311 174.600 -0.241 0.000 1.030 505 S CA 1.539 59.632 58.200 -0.178 0.000 1.002 505 S CB -0.593 62.465 63.200 -0.237 0.000 0.829 505 S HN 0.554 nan 8.310 nan 0.000 0.467 506 T N 2.103 116.432 114.554 -0.375 0.000 3.007 506 T HA 0.128 4.478 4.350 0.000 0.000 0.270 506 T C 0.701 175.309 174.700 -0.154 0.000 1.107 506 T CA 0.381 62.260 62.100 -0.369 0.000 1.118 506 T CB -0.434 68.077 68.868 -0.596 0.000 0.889 506 T HN 0.347 nan 8.240 nan 0.000 0.506 507 I N 3.099 123.623 120.570 -0.077 0.000 2.664 507 I HA 0.077 4.247 4.170 0.000 0.000 0.284 507 I C -2.172 173.929 176.117 -0.026 0.000 1.154 507 I CA -1.976 59.315 61.300 -0.015 0.000 1.402 507 I CB 0.179 38.188 38.000 0.015 0.000 1.395 507 I HN -0.099 nan 8.210 nan 0.000 0.545 508 P HA -0.092 nan 4.420 nan 0.000 0.261 508 P C -0.704 176.592 177.300 -0.008 0.000 1.173 508 P CA 0.192 63.284 63.100 -0.014 0.000 0.760 508 P CB 0.305 32.005 31.700 -0.000 0.000 0.783 509 Q N 2.132 121.924 119.800 -0.013 0.000 2.834 509 Q HA 0.331 4.671 4.340 0.000 0.000 0.271 509 Q C -0.108 175.890 176.000 -0.004 0.000 1.196 509 Q CA -0.042 55.756 55.803 -0.008 0.000 1.063 509 Q CB 0.306 29.036 28.738 -0.014 0.000 1.265 509 Q HN 0.556 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 0.001 0.000 2.498 510 S HA 0.000 4.470 4.470 0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.002 0.000 1.107 510 S CB 0.000 63.200 63.200 0.000 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517