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 3eid_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.906 175.900 0.010 0.000 1.272 178 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 178 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 179 H N 0.236 119.315 119.070 0.015 0.000 2.352 179 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 179 H C 1.935 177.297 175.328 0.057 0.000 1.097 179 H CA 2.365 58.429 56.048 0.026 0.000 1.311 179 H CB -0.558 29.215 29.762 0.019 0.000 1.377 179 H HN 0.769 nan 8.280 nan 0.000 0.504 180 E N 0.165 120.401 120.200 0.060 0.000 2.072 180 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 180 E C 1.705 178.378 176.600 0.121 0.000 0.985 180 E CA 0.826 57.283 56.400 0.094 0.000 0.801 180 E CB -0.103 29.638 29.700 0.069 0.000 0.750 180 E HN 0.816 nan 8.360 nan 0.000 0.452 181 D N 0.647 121.095 120.400 0.079 0.000 2.133 181 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 181 D C 2.112 178.472 176.300 0.100 0.000 0.997 181 D CA 1.145 55.190 54.000 0.074 0.000 0.840 181 D CB -0.273 40.543 40.800 0.027 0.000 0.947 181 D HN 0.317 nan 8.370 nan 0.000 0.452 182 I N 0.679 121.297 120.570 0.079 0.000 2.208 182 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 182 I C 2.523 178.692 176.117 0.086 0.000 1.097 182 I CA 1.246 62.592 61.300 0.077 0.000 1.363 182 I CB -0.331 37.687 38.000 0.029 0.000 1.051 182 I HN 0.046 nan 8.210 nan 0.000 0.413 183 H N 0.661 119.740 119.070 0.014 0.000 2.321 183 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 183 H C 2.250 177.634 175.328 0.094 0.000 1.087 183 H CA 2.335 58.397 56.048 0.023 0.000 1.319 183 H CB -0.252 29.553 29.762 0.072 0.000 1.379 183 H HN 0.139 nan 8.280 nan 0.000 0.501 184 T N -0.197 114.398 114.554 0.067 0.000 2.759 184 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 184 T C 1.596 176.324 174.700 0.047 0.000 1.042 184 T CA 1.574 63.693 62.100 0.031 0.000 1.140 184 T CB -0.647 68.279 68.868 0.097 0.000 0.864 184 T HN 0.409 nan 8.240 nan 0.000 0.455 185 Y N 1.453 121.733 120.300 -0.034 0.000 2.200 185 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 185 Y C 2.005 177.886 175.900 -0.032 0.000 1.137 185 Y CA 0.818 58.903 58.100 -0.025 0.000 1.163 185 Y CB -0.455 37.993 38.460 -0.019 0.000 0.988 185 Y HN 0.117 nan 8.280 nan 0.000 0.518 186 L N -0.472 120.705 121.223 -0.077 0.000 2.141 186 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 186 L C 2.555 179.451 176.870 0.044 0.000 1.094 186 L CA 0.990 55.735 54.840 -0.159 0.000 0.763 186 L CB -0.421 41.386 42.059 -0.419 0.000 0.908 186 L HN 0.113 nan 8.230 nan 0.000 0.437 187 R N -0.012 120.519 120.500 0.051 0.000 2.115 187 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 187 R C 2.009 178.310 176.300 0.002 0.000 1.111 187 R CA 1.110 57.262 56.100 0.087 0.000 0.976 187 R CB -0.248 30.003 30.300 -0.082 0.000 0.870 187 R HN 0.492 nan 8.270 nan 0.000 0.445 188 E N -0.110 120.047 120.200 -0.072 0.000 2.046 188 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 188 E C 1.752 178.260 176.600 -0.154 0.000 0.982 188 E CA 0.642 56.981 56.400 -0.102 0.000 0.800 188 E CB 0.172 29.806 29.700 -0.109 0.000 0.756 188 E HN 0.030 nan 8.360 nan 0.000 0.449 189 M N 1.259 120.692 119.600 -0.278 0.000 2.296 189 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 189 M C 2.056 178.302 176.300 -0.091 0.000 1.064 189 M CA 1.373 56.516 55.300 -0.262 0.000 1.109 189 M CB -0.757 31.590 32.600 -0.423 0.000 1.396 189 M HN 0.269 nan 8.290 nan 0.000 0.430 190 E N -0.157 120.035 120.200 -0.012 0.000 2.204 190 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 190 E C 1.763 178.375 176.600 0.020 0.000 0.989 190 E CA 1.198 57.627 56.400 0.050 0.000 0.824 190 E CB -0.453 29.325 29.700 0.130 0.000 0.756 190 E HN 0.272 nan 8.360 nan 0.000 0.477 191 V N 1.332 121.246 119.914 -0.001 0.000 2.323 191 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 191 V C 2.314 178.404 176.094 -0.008 0.000 1.041 191 V CA 1.983 64.281 62.300 -0.002 0.000 1.025 191 V CB -0.448 31.372 31.823 -0.005 0.000 0.656 191 V HN 0.184 nan 8.190 nan 0.000 0.451 192 K N -0.639 119.747 120.400 -0.024 0.000 2.097 192 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 192 K C 1.658 178.249 176.600 -0.015 0.000 1.050 192 K CA 1.560 57.833 56.287 -0.024 0.000 0.938 192 K CB -0.250 32.226 32.500 -0.040 0.000 0.718 192 K HN 0.420 nan 8.250 nan 0.000 0.442 193 C N 1.514 120.808 119.300 -0.009 0.000 2.480 193 C HA 0.195 4.655 4.460 -0.000 0.000 0.317 193 C C 0.517 175.524 174.990 0.028 0.000 1.300 193 C CA -0.778 58.245 59.018 0.008 0.000 1.706 193 C CB -1.296 26.452 27.740 0.014 0.000 1.840 193 C HN 0.225 nan 8.230 nan 0.000 0.596 194 K N 1.952 122.366 120.400 0.023 0.000 2.205 194 K HA 0.329 4.649 4.320 -0.000 0.000 0.279 194 K C -2.204 174.418 176.600 0.036 0.000 1.027 194 K CA -1.009 55.299 56.287 0.035 0.000 0.932 194 K CB 0.770 33.286 32.500 0.027 0.000 1.032 194 K HN 0.061 nan 8.250 nan 0.000 0.466 195 P HA 0.008 nan 4.420 nan 0.000 0.275 195 P C -1.256 176.092 177.300 0.081 0.000 1.270 195 P CA -0.391 62.750 63.100 0.068 0.000 0.791 195 P CB 0.407 32.194 31.700 0.144 0.000 1.089 196 K N 0.135 120.596 120.400 0.102 0.000 2.368 196 K HA 0.095 4.415 4.320 -0.000 0.000 0.282 196 K C 0.985 177.684 176.600 0.165 0.000 1.035 196 K CA -0.279 56.076 56.287 0.113 0.000 0.973 196 K CB 0.195 32.757 32.500 0.103 0.000 0.957 196 K HN 0.053 nan 8.250 nan 0.000 0.474 197 V N 3.614 123.567 119.914 0.065 0.000 2.231 197 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 197 V C 1.389 177.462 176.094 -0.035 0.000 1.054 197 V CA 2.179 64.483 62.300 0.007 0.000 1.015 197 V CB -0.513 31.289 31.823 -0.036 0.000 0.638 197 V HN 1.004 nan 8.190 nan 0.000 0.444 198 G N -1.367 107.412 108.800 -0.036 0.000 4.873 198 G HA2 0.306 4.266 3.960 -0.000 0.000 0.314 198 G HA3 0.306 4.266 3.960 -0.000 0.000 0.314 198 G C 0.431 175.291 174.900 -0.068 0.000 1.426 198 G CA 0.080 45.120 45.100 -0.100 0.000 1.136 198 G HN 0.584 nan 8.290 nan 0.000 0.589 199 Y N -0.509 119.779 120.300 -0.019 0.000 2.373 199 Y HA 0.075 4.625 4.550 -0.000 0.000 0.293 199 Y C 2.197 178.092 175.900 -0.008 0.000 1.129 199 Y CA 0.881 58.972 58.100 -0.014 0.000 1.226 199 Y CB -0.190 38.263 38.460 -0.011 0.000 1.000 199 Y HN 0.288 nan 8.280 nan 0.000 0.549 200 M N 1.426 120.697 119.600 -0.549 0.000 2.213 200 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 200 M C 2.112 178.354 176.300 -0.096 0.000 1.062 200 M CA 1.561 56.670 55.300 -0.317 0.000 1.105 200 M CB -0.515 31.828 32.600 -0.428 0.000 1.385 200 M HN 0.329 nan 8.290 nan 0.000 0.417 201 K N -0.363 119.981 120.400 -0.094 0.000 2.097 201 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 201 K C 1.601 178.198 176.600 -0.005 0.000 1.049 201 K CA 1.262 57.522 56.287 -0.044 0.000 0.933 201 K CB 0.035 32.506 32.500 -0.049 0.000 0.717 201 K HN 0.383 nan 8.250 nan 0.000 0.442 202 K N 0.176 120.590 120.400 0.024 0.000 2.365 202 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 202 K C 0.250 176.882 176.600 0.054 0.000 1.042 202 K CA 0.227 56.537 56.287 0.039 0.000 0.987 202 K CB 0.319 32.847 32.500 0.048 0.000 0.779 202 K HN 0.097 nan 8.250 nan 0.000 0.484 203 Q N 1.642 121.492 119.800 0.083 0.000 2.307 203 Q HA 0.046 4.386 4.340 -0.000 0.000 0.261 203 Q C -1.739 174.291 176.000 0.050 0.000 1.051 203 Q CA -1.142 54.712 55.803 0.086 0.000 0.911 203 Q CB 1.063 29.887 28.738 0.143 0.000 1.227 203 Q HN 0.103 nan 8.270 nan 0.000 0.418 204 P HA -0.049 nan 4.420 nan 0.000 0.224 204 P C 0.403 177.719 177.300 0.026 0.000 1.157 204 P CA 0.782 63.897 63.100 0.025 0.000 0.799 204 P CB 0.615 32.327 31.700 0.019 0.000 0.809 205 D N -0.369 120.052 120.400 0.035 0.000 2.423 205 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 205 D C 0.941 177.265 176.300 0.039 0.000 1.068 205 D CA -0.071 53.950 54.000 0.034 0.000 0.860 205 D CB 0.199 41.020 40.800 0.035 0.000 0.992 205 D HN 0.200 nan 8.370 nan 0.000 0.504 206 I N -1.465 119.137 120.570 0.052 0.000 2.797 206 I HA 0.672 4.842 4.170 -0.000 0.000 0.307 206 I C -0.445 175.700 176.117 0.048 0.000 1.033 206 I CA -0.670 60.666 61.300 0.059 0.000 1.071 206 I CB 2.237 40.289 38.000 0.087 0.000 1.255 206 I HN -0.148 nan 8.210 nan 0.000 0.445 207 T N -0.592 113.987 114.554 0.041 0.000 2.838 207 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 207 T C 0.450 175.163 174.700 0.021 0.000 1.113 207 T CA -0.816 61.294 62.100 0.018 0.000 1.008 207 T CB 1.346 70.219 68.868 0.010 0.000 1.259 207 T HN 0.625 nan 8.240 nan 0.000 0.520 208 N N 0.660 119.359 118.700 -0.003 0.000 2.149 208 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 208 N C 1.971 177.505 175.510 0.041 0.000 1.019 208 N CA 1.577 54.631 53.050 0.007 0.000 0.857 208 N CB -0.636 37.842 38.487 -0.014 0.000 0.997 208 N HN 0.613 nan 8.380 nan 0.000 0.426 209 S N 0.452 116.172 115.700 0.033 0.000 2.356 209 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 209 S C 1.957 176.593 174.600 0.060 0.000 1.032 209 S CA 0.853 59.080 58.200 0.045 0.000 1.005 209 S CB -0.043 63.171 63.200 0.023 0.000 0.867 209 S HN 0.229 nan 8.310 nan 0.000 0.449 210 M N 0.521 120.152 119.600 0.052 0.000 2.117 210 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 210 M C 2.497 178.845 176.300 0.079 0.000 1.065 210 M CA 1.504 56.839 55.300 0.058 0.000 1.114 210 M CB -0.498 32.133 32.600 0.053 0.000 1.361 210 M HN 0.306 nan 8.290 nan 0.000 0.408 211 R N 0.588 121.141 120.500 0.088 0.000 2.075 211 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 211 R C 2.238 178.604 176.300 0.111 0.000 1.126 211 R CA 1.479 57.644 56.100 0.108 0.000 0.963 211 R CB -0.226 30.141 30.300 0.112 0.000 0.858 211 R HN 0.344 nan 8.270 nan 0.000 0.435 212 A N 1.460 124.345 122.820 0.109 0.000 1.865 212 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 212 A C 2.161 179.823 177.584 0.130 0.000 1.191 212 A CA 1.706 53.819 52.037 0.127 0.000 0.623 212 A CB -0.664 18.444 19.000 0.181 0.000 0.826 212 A HN 0.365 nan 8.150 nan 0.000 0.444 213 I N -0.917 119.729 120.570 0.127 0.000 2.151 213 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 213 I C 2.487 178.709 176.117 0.174 0.000 1.080 213 I CA 1.637 63.015 61.300 0.130 0.000 1.339 213 I CB -0.433 37.619 38.000 0.087 0.000 1.039 213 I HN 0.424 nan 8.210 nan 0.000 0.409 214 L N 0.511 121.832 121.223 0.163 0.000 1.970 214 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 214 L C 2.476 179.514 176.870 0.280 0.000 1.071 214 L CA 1.866 56.846 54.840 0.234 0.000 0.751 214 L CB -0.446 41.719 42.059 0.177 0.000 0.889 214 L HN -0.014 nan 8.230 nan 0.000 0.432 215 V N -0.234 119.781 119.914 0.168 0.000 2.343 215 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 215 V C 2.299 178.451 176.094 0.097 0.000 1.051 215 V CA 2.063 64.425 62.300 0.103 0.000 1.036 215 V CB -0.905 30.944 31.823 0.043 0.000 0.654 215 V HN 0.601 nan 8.190 nan 0.000 0.451 216 D N -1.113 119.358 120.400 0.118 0.000 2.104 216 D HA -0.285 4.355 4.640 -0.000 0.000 0.194 216 D C 1.881 178.280 176.300 0.166 0.000 0.994 216 D CA 1.767 55.833 54.000 0.111 0.000 0.830 216 D CB -0.253 40.618 40.800 0.118 0.000 0.959 216 D HN 0.564 nan 8.370 nan 0.000 0.452 217 W N 0.781 122.112 121.300 0.051 0.000 2.374 217 W HA -0.083 4.577 4.660 -0.000 0.000 0.288 217 W C 1.663 178.225 176.519 0.072 0.000 1.218 217 W CA 1.077 58.461 57.345 0.064 0.000 1.245 217 W CB -0.366 29.136 29.460 0.069 0.000 1.126 217 W HN 0.053 nan 8.180 nan 0.000 0.545 218 L N -0.285 120.902 121.223 -0.060 0.000 2.046 218 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 218 L C 2.388 179.150 176.870 -0.181 0.000 1.077 218 L CA 1.324 56.016 54.840 -0.247 0.000 0.747 218 L CB -1.239 40.783 42.059 -0.061 0.000 0.896 218 L HN -0.162 nan 8.230 nan 0.000 0.432 219 V N -0.142 119.729 119.914 -0.072 0.000 2.282 219 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 219 V C 2.402 178.470 176.094 -0.043 0.000 1.057 219 V CA 1.971 64.253 62.300 -0.030 0.000 1.032 219 V CB -0.537 31.295 31.823 0.015 0.000 0.645 219 V HN 0.476 nan 8.190 nan 0.000 0.447 220 E N -0.274 119.884 120.200 -0.070 0.000 2.051 220 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 220 E C 2.289 178.816 176.600 -0.122 0.000 0.991 220 E CA 1.604 57.964 56.400 -0.067 0.000 0.799 220 E CB -0.242 29.440 29.700 -0.028 0.000 0.748 220 E HN 0.462 nan 8.360 nan 0.000 0.449 221 V N 0.893 120.632 119.914 -0.291 0.000 2.287 221 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 221 V C 2.391 178.458 176.094 -0.045 0.000 1.053 221 V CA 2.083 64.240 62.300 -0.237 0.000 1.027 221 V CB -1.137 30.355 31.823 -0.552 0.000 0.646 221 V HN 0.438 nan 8.190 nan 0.000 0.447 222 G N -0.626 108.136 108.800 -0.063 0.000 2.513 222 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 222 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 222 G C 1.531 176.456 174.900 0.041 0.000 1.160 222 G CA 0.976 46.085 45.100 0.015 0.000 0.767 222 G HN 0.488 nan 8.290 nan 0.000 0.571 223 E N 0.257 120.467 120.200 0.018 0.000 2.046 223 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 223 E C 2.539 179.132 176.600 -0.013 0.000 0.982 223 E CA 0.523 56.933 56.400 0.016 0.000 0.800 223 E CB -0.229 29.480 29.700 0.016 0.000 0.756 223 E HN 0.369 nan 8.360 nan 0.000 0.449 224 E N -0.059 120.120 120.200 -0.034 0.000 2.110 224 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 224 E C 1.358 177.815 176.600 -0.238 0.000 0.988 224 E CA 0.834 57.158 56.400 -0.126 0.000 0.804 224 E CB -0.096 29.520 29.700 -0.139 0.000 0.745 224 E HN 0.368 nan 8.360 nan 0.000 0.458 225 Y N 0.012 120.249 120.300 -0.105 0.000 2.468 225 Y HA 0.094 4.644 4.550 -0.000 0.000 0.268 225 Y C 0.295 176.163 175.900 -0.054 0.000 1.177 225 Y CA -0.161 57.873 58.100 -0.110 0.000 1.265 225 Y CB 0.468 38.810 38.460 -0.197 0.000 1.103 225 Y HN -0.177 nan 8.280 nan 0.000 0.522 226 K N 0.401 120.836 120.400 0.057 0.000 3.148 226 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 226 K C -1.002 175.645 176.600 0.078 0.000 0.996 226 K CA 0.432 56.747 56.287 0.047 0.000 0.737 226 K CB -1.946 30.566 32.500 0.019 0.000 1.308 226 K HN 0.349 nan 8.250 nan 0.000 0.470 227 L N 0.786 122.065 121.223 0.095 0.000 2.379 227 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 227 L C 1.030 177.958 176.870 0.097 0.000 1.084 227 L CA -1.144 53.758 54.840 0.103 0.000 0.802 227 L CB 0.744 42.871 42.059 0.113 0.000 1.175 227 L HN 0.102 nan 8.230 nan 0.000 0.448 228 Q N 1.254 121.112 119.800 0.096 0.000 2.395 228 Q HA 0.002 4.342 4.340 -0.000 0.000 0.271 228 Q C 0.567 176.643 176.000 0.126 0.000 1.026 228 Q CA 0.073 55.937 55.803 0.103 0.000 0.900 228 Q CB 0.245 29.035 28.738 0.086 0.000 1.266 228 Q HN 0.443 nan 8.270 nan 0.000 0.430 229 N N 1.653 120.449 118.700 0.160 0.000 2.223 229 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 229 N C 1.374 177.018 175.510 0.224 0.000 1.016 229 N CA 1.066 54.242 53.050 0.210 0.000 0.863 229 N CB 0.043 38.686 38.487 0.261 0.000 0.983 229 N HN 0.570 nan 8.380 nan 0.000 0.429 230 E N 0.476 120.762 120.200 0.143 0.000 2.097 230 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 230 E C 1.497 178.168 176.600 0.118 0.000 1.000 230 E CA 1.594 58.060 56.400 0.110 0.000 0.804 230 E CB -0.499 29.247 29.700 0.077 0.000 0.740 230 E HN 0.276 nan 8.360 nan 0.000 0.454 231 T N 0.815 115.432 114.554 0.105 0.000 2.720 231 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 231 T C 1.737 176.446 174.700 0.016 0.000 1.037 231 T CA 1.289 63.431 62.100 0.071 0.000 1.144 231 T CB -0.386 68.536 68.868 0.090 0.000 0.864 231 T HN 0.179 nan 8.240 nan 0.000 0.444 232 L N 0.408 121.658 121.223 0.045 0.000 2.027 232 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 232 L C 2.244 179.067 176.870 -0.077 0.000 1.074 232 L CA 1.936 56.766 54.840 -0.018 0.000 0.745 232 L CB -0.594 41.462 42.059 -0.004 0.000 0.898 232 L HN 0.252 nan 8.230 nan 0.000 0.433 233 H N -1.044 117.992 119.070 -0.056 0.000 2.421 233 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 233 H C 2.091 177.324 175.328 -0.158 0.000 1.087 233 H CA 2.121 58.126 56.048 -0.072 0.000 1.330 233 H CB -0.114 29.629 29.762 -0.032 0.000 1.388 233 H HN 0.309 nan 8.280 nan 0.000 0.526 234 L N -0.700 120.445 121.223 -0.131 0.000 2.023 234 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 234 L C 2.754 179.065 176.870 -0.932 0.000 1.073 234 L CA 0.824 55.369 54.840 -0.492 0.000 0.745 234 L CB -0.547 41.249 42.059 -0.439 0.000 0.900 234 L HN 0.302 nan 8.230 nan 0.000 0.435 235 A N -0.072 122.382 122.820 -0.609 0.000 1.927 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 235 A C 2.323 179.751 177.584 -0.259 0.000 1.185 235 A CA 2.297 54.078 52.037 -0.426 0.000 0.639 235 A CB -1.027 17.865 19.000 -0.180 0.000 0.820 235 A HN 0.226 nan 8.150 nan 0.000 0.451 236 V N 1.283 121.082 119.914 -0.191 0.000 2.358 236 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 236 V C 2.543 178.615 176.094 -0.036 0.000 1.047 236 V CA 2.065 64.316 62.300 -0.082 0.000 1.035 236 V CB -1.049 30.723 31.823 -0.085 0.000 0.658 236 V HN 0.821 nan 8.190 nan 0.000 0.452 237 N N 0.021 118.672 118.700 -0.081 0.000 2.104 237 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 237 N C 1.976 177.574 175.510 0.146 0.000 1.024 237 N CA 2.017 55.080 53.050 0.021 0.000 0.853 237 N CB -0.215 38.279 38.487 0.011 0.000 1.008 237 N HN 0.493 nan 8.380 nan 0.000 0.424 238 Y N 1.370 121.653 120.300 -0.029 0.000 2.145 238 Y HA -0.031 4.519 4.550 -0.000 0.000 0.286 238 Y C 2.606 178.499 175.900 -0.012 0.000 1.145 238 Y CA 0.233 58.307 58.100 -0.044 0.000 1.148 238 Y CB -1.009 37.397 38.460 -0.090 0.000 0.981 238 Y HN 0.027 nan 8.280 nan 0.000 0.507 239 I N 0.155 120.806 120.570 0.135 0.000 2.163 239 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 239 I C 2.081 178.246 176.117 0.080 0.000 1.085 239 I CA 1.779 63.130 61.300 0.085 0.000 1.347 239 I CB -0.378 37.660 38.000 0.063 0.000 1.044 239 I HN 0.124 nan 8.210 nan 0.000 0.408 240 D N 0.493 120.933 120.400 0.067 0.000 2.097 240 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 240 D C 2.373 178.570 176.300 -0.171 0.000 0.984 240 D CA 1.185 55.184 54.000 -0.001 0.000 0.826 240 D CB -0.229 40.667 40.800 0.161 0.000 0.973 240 D HN 0.259 nan 8.370 nan 0.000 0.460 241 R N -0.359 120.126 120.500 -0.026 0.000 2.083 241 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 241 R C 2.298 178.543 176.300 -0.091 0.000 1.137 241 R CA 0.885 56.956 56.100 -0.049 0.000 0.951 241 R CB -0.477 29.834 30.300 0.018 0.000 0.851 241 R HN 0.161 nan 8.270 nan 0.000 0.434 242 F N 1.211 121.066 119.950 -0.158 0.000 2.102 242 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 242 F C 1.744 177.417 175.800 -0.212 0.000 1.105 242 F CA 1.470 59.377 58.000 -0.156 0.000 1.239 242 F CB -0.053 38.880 39.000 -0.111 0.000 0.991 242 F HN -0.075 nan 8.300 nan 0.000 0.474 243 L N -0.678 120.456 121.223 -0.148 0.000 2.376 243 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 243 L C 2.221 178.740 176.870 -0.586 0.000 1.133 243 L CA 0.782 55.416 54.840 -0.343 0.000 0.816 243 L CB -0.767 41.075 42.059 -0.361 0.000 0.933 243 L HN 0.088 nan 8.230 nan 0.000 0.449 244 S N -0.377 114.948 115.700 -0.625 0.000 2.423 244 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 244 S C 1.969 176.441 174.600 -0.212 0.000 1.014 244 S CA 1.420 59.391 58.200 -0.381 0.000 0.965 244 S CB 0.034 63.090 63.200 -0.240 0.000 0.785 244 S HN 0.624 nan 8.310 nan 0.000 0.495 245 S N -0.772 114.763 115.700 -0.275 0.000 2.589 245 S HA 0.391 4.861 4.470 -0.000 0.000 0.235 245 S C 0.308 174.734 174.600 -0.289 0.000 1.051 245 S CA -0.349 57.707 58.200 -0.240 0.000 0.978 245 S CB 0.212 63.274 63.200 -0.229 0.000 0.929 245 S HN 0.135 nan 8.310 nan 0.000 0.523 246 M N 2.453 121.801 119.600 -0.420 0.000 2.243 246 M HA 0.504 4.984 4.480 -0.000 0.000 0.324 246 M C -0.813 175.372 176.300 -0.192 0.000 1.031 246 M CA -0.238 54.818 55.300 -0.406 0.000 0.949 246 M CB 1.343 33.428 32.600 -0.857 0.000 1.615 246 M HN -0.035 nan 8.290 nan 0.000 0.430 247 S N 2.439 118.084 115.700 -0.092 0.000 2.499 247 S HA 0.556 5.026 4.470 -0.000 0.000 0.275 247 S C -0.093 174.526 174.600 0.032 0.000 1.257 247 S CA -0.553 57.639 58.200 -0.012 0.000 1.050 247 S CB 0.534 63.731 63.200 -0.005 0.000 0.937 247 S HN 0.472 nan 8.310 nan 0.000 0.490 248 V N 5.172 125.128 119.914 0.070 0.000 2.656 248 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 248 V C -0.072 176.067 176.094 0.076 0.000 1.051 248 V CA -0.852 61.506 62.300 0.097 0.000 0.893 248 V CB 1.656 33.569 31.823 0.150 0.000 0.999 248 V HN 0.726 nan 8.190 nan 0.000 0.426 249 L N 4.187 125.450 121.223 0.065 0.000 2.439 249 L HA 0.447 4.787 4.340 -0.000 0.000 0.261 249 L C 1.994 178.900 176.870 0.060 0.000 1.153 249 L CA -0.572 54.302 54.840 0.056 0.000 0.808 249 L CB 0.879 42.967 42.059 0.047 0.000 1.126 249 L HN 0.828 nan 8.230 nan 0.000 0.460 250 R N 1.366 121.896 120.500 0.051 0.000 2.096 250 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 250 R C 1.569 177.902 176.300 0.054 0.000 1.139 250 R CA 1.652 57.781 56.100 0.048 0.000 0.952 250 R CB -0.991 29.329 30.300 0.033 0.000 0.854 250 R HN 0.831 nan 8.270 nan 0.000 0.436 251 G N 0.626 109.460 108.800 0.056 0.000 2.625 251 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 251 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 251 G C 1.210 176.206 174.900 0.160 0.000 1.132 251 G CA 0.184 45.329 45.100 0.076 0.000 0.782 251 G HN 0.179 nan 8.290 nan 0.000 0.538 252 K N -0.506 119.967 120.400 0.122 0.000 2.380 252 K HA 0.243 4.563 4.320 -0.000 0.000 0.198 252 K C 1.951 178.568 176.600 0.028 0.000 1.070 252 K CA -0.386 55.956 56.287 0.093 0.000 1.040 252 K CB 0.063 32.594 32.500 0.052 0.000 0.903 252 K HN 0.280 nan 8.250 nan 0.000 0.549 253 L N 2.260 123.519 121.223 0.060 0.000 2.043 253 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 253 L C 2.287 179.174 176.870 0.028 0.000 1.075 253 L CA 1.968 56.836 54.840 0.047 0.000 0.752 253 L CB -0.431 41.668 42.059 0.067 0.000 0.891 253 L HN 0.231 nan 8.230 nan 0.000 0.432 254 Q N -1.391 118.445 119.800 0.060 0.000 2.170 254 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 254 Q C 2.188 178.188 176.000 0.000 0.000 0.976 254 Q CA 1.551 57.392 55.803 0.065 0.000 0.858 254 Q CB -0.133 28.642 28.738 0.062 0.000 0.907 254 Q HN 0.522 nan 8.270 nan 0.000 0.433 255 L N -0.231 120.805 121.223 -0.312 0.000 2.056 255 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 255 L C 2.123 178.788 176.870 -0.340 0.000 1.078 255 L CA 1.340 55.779 54.840 -0.668 0.000 0.749 255 L CB -0.655 40.774 42.059 -1.051 0.000 0.901 255 L HN 0.040 nan 8.230 nan 0.000 0.433 256 V N 0.183 119.931 119.914 -0.277 0.000 2.252 256 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 256 V C 2.610 178.577 176.094 -0.210 0.000 1.056 256 V CA 2.035 64.132 62.300 -0.338 0.000 1.022 256 V CB -1.760 29.887 31.823 -0.293 0.000 0.641 256 V HN 0.628 nan 8.190 nan 0.000 0.445 257 G N -0.658 108.110 108.800 -0.053 0.000 2.459 257 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 257 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 257 G C 1.684 176.637 174.900 0.089 0.000 1.183 257 G CA 1.659 46.802 45.100 0.071 0.000 0.776 257 G HN 0.472 nan 8.290 nan 0.000 0.552 258 T N 1.773 116.421 114.554 0.157 0.000 2.665 258 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 258 T C 2.792 177.428 174.700 -0.106 0.000 1.035 258 T CA 1.926 64.115 62.100 0.149 0.000 1.151 258 T CB -0.502 68.499 68.868 0.221 0.000 0.862 258 T HN 0.413 nan 8.240 nan 0.000 0.438 259 A N 1.506 124.231 122.820 -0.160 0.000 1.877 259 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 259 A C 2.702 180.157 177.584 -0.215 0.000 1.186 259 A CA 1.991 53.892 52.037 -0.226 0.000 0.620 259 A CB -1.268 17.583 19.000 -0.249 0.000 0.822 259 A HN 0.524 nan 8.150 nan 0.000 0.443 260 A N -1.121 121.604 122.820 -0.157 0.000 1.917 260 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 260 A C 2.196 179.748 177.584 -0.053 0.000 1.182 260 A CA 2.467 54.482 52.037 -0.038 0.000 0.633 260 A CB -0.512 18.481 19.000 -0.011 0.000 0.819 260 A HN 0.537 nan 8.150 nan 0.000 0.448 261 M N -1.012 118.505 119.600 -0.138 0.000 2.175 261 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 261 M C 1.861 177.924 176.300 -0.396 0.000 1.063 261 M CA 1.454 56.652 55.300 -0.169 0.000 1.119 261 M CB -0.571 31.997 32.600 -0.054 0.000 1.377 261 M HN 0.407 nan 8.290 nan 0.000 0.415 262 L N -0.285 120.491 121.223 -0.744 0.000 1.994 262 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 262 L C 2.061 178.747 176.870 -0.308 0.000 1.071 262 L CA 1.919 56.229 54.840 -0.883 0.000 0.745 262 L CB -0.912 40.666 42.059 -0.801 0.000 0.892 262 L HN 0.382 nan 8.230 nan 0.000 0.431 263 L N -0.437 120.684 121.223 -0.170 0.000 2.012 263 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 263 L C 2.714 179.669 176.870 0.142 0.000 1.073 263 L CA 1.411 56.239 54.840 -0.020 0.000 0.748 263 L CB -0.969 41.056 42.059 -0.057 0.000 0.891 263 L HN 0.437 nan 8.230 nan 0.000 0.431 264 A N -0.640 122.296 122.820 0.192 0.000 1.908 264 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 264 A C 2.488 180.177 177.584 0.175 0.000 1.181 264 A CA 2.312 54.468 52.037 0.198 0.000 0.627 264 A CB -0.701 18.278 19.000 -0.034 0.000 0.818 264 A HN 0.428 nan 8.150 nan 0.000 0.445 265 S N -0.195 115.559 115.700 0.089 0.000 2.356 265 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 265 S C 1.923 176.597 174.600 0.123 0.000 1.032 265 S CA 1.584 59.855 58.200 0.119 0.000 1.005 265 S CB -0.274 63.020 63.200 0.156 0.000 0.867 265 S HN 0.631 nan 8.310 nan 0.000 0.449 266 K N 0.106 120.569 120.400 0.104 0.000 2.152 266 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 266 K C 1.824 178.508 176.600 0.140 0.000 1.048 266 K CA 1.290 57.640 56.287 0.105 0.000 0.933 266 K CB -0.242 32.306 32.500 0.081 0.000 0.721 266 K HN 0.379 nan 8.250 nan 0.000 0.447 267 F N 1.369 121.351 119.950 0.052 0.000 2.270 267 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 267 F C 2.200 178.028 175.800 0.047 0.000 1.087 267 F CA 1.214 59.251 58.000 0.062 0.000 1.365 267 F CB 0.303 39.368 39.000 0.107 0.000 1.056 267 F HN -0.097 nan 8.300 nan 0.000 0.506 268 E N 0.025 120.299 120.200 0.123 0.000 2.290 268 E HA 0.055 4.405 4.350 -0.000 0.000 0.199 268 E C 0.331 176.920 176.600 -0.018 0.000 0.912 268 E CA 0.161 56.582 56.400 0.036 0.000 0.924 268 E CB -0.073 29.738 29.700 0.186 0.000 0.901 268 E HN 0.165 nan 8.360 nan 0.000 0.487 269 E N 0.572 120.784 120.200 0.019 0.000 2.366 269 E HA 0.079 4.429 4.350 -0.000 0.000 0.266 269 E C 1.300 177.853 176.600 -0.078 0.000 1.051 269 E CA -0.050 56.353 56.400 0.004 0.000 0.884 269 E CB 1.030 30.772 29.700 0.069 0.000 1.006 269 E HN 0.208 nan 8.360 nan 0.000 0.417 270 I N 0.947 121.426 120.570 -0.152 0.000 2.133 270 I HA -0.248 3.922 4.170 -0.000 0.000 0.238 270 I C 0.342 176.159 176.117 -0.500 0.000 1.074 270 I CA 1.377 62.445 61.300 -0.387 0.000 1.342 270 I CB -0.090 37.590 38.000 -0.534 0.000 1.053 270 I HN 0.371 nan 8.210 nan 0.000 0.404 271 Y N 1.864 122.182 120.300 0.030 0.000 2.464 271 Y HA 0.413 4.963 4.550 -0.000 0.000 0.326 271 Y C -2.245 173.692 175.900 0.062 0.000 0.969 271 Y CA -3.338 54.786 58.100 0.040 0.000 1.270 271 Y CB -0.203 38.278 38.460 0.036 0.000 1.103 271 Y HN -0.017 nan 8.280 nan 0.000 0.491 272 P HA 0.278 nan 4.420 nan 0.000 0.277 272 P C -2.676 174.743 177.300 0.199 0.000 1.240 272 P CA -1.732 61.474 63.100 0.176 0.000 0.798 272 P CB 0.712 32.498 31.700 0.144 0.000 0.979 273 P HA 0.228 nan 4.420 nan 0.000 0.271 273 P C -0.041 177.395 177.300 0.227 0.000 1.216 273 P CA 0.024 63.226 63.100 0.170 0.000 0.776 273 P CB 0.480 32.154 31.700 -0.044 0.000 0.881 274 E N 0.289 120.586 120.200 0.161 0.000 2.409 274 E HA 0.027 4.377 4.350 -0.000 0.000 0.257 274 E C 1.169 177.895 176.600 0.209 0.000 1.150 274 E CA -0.539 55.955 56.400 0.158 0.000 0.942 274 E CB 0.423 30.189 29.700 0.110 0.000 0.979 274 E HN 0.092 nan 8.360 nan 0.000 0.447 275 V N 1.631 121.646 119.914 0.167 0.000 2.407 275 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 275 V C 1.982 178.178 176.094 0.170 0.000 1.055 275 V CA 2.181 64.583 62.300 0.171 0.000 1.049 275 V CB -0.820 31.060 31.823 0.095 0.000 0.662 275 V HN 0.820 nan 8.190 nan 0.000 0.455 276 A N -0.127 122.768 122.820 0.125 0.000 1.948 276 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 276 A C 2.177 179.827 177.584 0.110 0.000 1.177 276 A CA 2.054 54.155 52.037 0.107 0.000 0.636 276 A CB -0.444 18.607 19.000 0.084 0.000 0.815 276 A HN 0.649 nan 8.150 nan 0.000 0.449 277 E N -1.767 118.489 120.200 0.093 0.000 2.285 277 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 277 E C 1.388 177.892 176.600 -0.160 0.000 0.997 277 E CA 0.649 57.062 56.400 0.022 0.000 0.845 277 E CB -0.150 29.556 29.700 0.010 0.000 0.782 277 E HN 0.735 nan 8.360 nan 0.000 0.491 278 F N -0.035 119.867 119.950 -0.080 0.000 2.335 278 F HA -0.098 4.429 4.527 -0.000 0.000 0.296 278 F C 2.162 177.997 175.800 0.058 0.000 1.091 278 F CA 0.402 58.351 58.000 -0.085 0.000 1.399 278 F CB -0.059 38.888 39.000 -0.088 0.000 1.067 278 F HN -0.145 nan 8.300 nan 0.000 0.520 279 V N -0.635 119.421 119.914 0.237 0.000 2.469 279 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 279 V C 2.704 178.906 176.094 0.179 0.000 1.064 279 V CA 2.393 64.814 62.300 0.201 0.000 1.066 279 V CB -1.775 30.139 31.823 0.151 0.000 0.667 279 V HN 0.560 nan 8.190 nan 0.000 0.461 280 Y N 0.494 120.887 120.300 0.154 0.000 2.263 280 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 280 Y C 2.268 178.283 175.900 0.190 0.000 1.130 280 Y CA 1.846 60.035 58.100 0.149 0.000 1.179 280 Y CB -0.675 37.871 38.460 0.144 0.000 0.998 280 Y HN 0.482 nan 8.280 nan 0.000 0.532 281 I N -0.598 120.114 120.570 0.237 0.000 2.928 281 I HA -0.077 4.093 4.170 -0.000 0.000 0.266 281 I C 1.976 178.387 176.117 0.490 0.000 1.234 281 I CA 1.619 63.127 61.300 0.346 0.000 1.483 281 I CB -0.941 37.243 38.000 0.307 0.000 1.097 281 I HN 0.328 nan 8.210 nan 0.000 0.455 282 T N -2.750 112.041 114.554 0.394 0.000 3.113 282 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 282 T C 0.668 175.417 174.700 0.081 0.000 1.143 282 T CA 0.638 62.898 62.100 0.265 0.000 1.090 282 T CB -0.590 68.466 68.868 0.313 0.000 0.922 282 T HN 0.455 nan 8.240 nan 0.000 0.521 283 D N 1.428 121.899 120.400 0.118 0.000 2.870 283 D HA -0.127 4.513 4.640 -0.000 0.000 0.228 283 D C -0.176 176.128 176.300 0.007 0.000 1.147 283 D CA 1.271 55.303 54.000 0.053 0.000 0.757 283 D CB -1.796 39.016 40.800 0.019 0.000 1.091 283 D HN 0.593 nan 8.370 nan 0.000 0.429 284 D N -2.941 117.475 120.400 0.026 0.000 2.870 284 D HA -0.180 4.460 4.640 -0.000 0.000 0.228 284 D C 1.154 177.406 176.300 -0.081 0.000 1.147 284 D CA 1.469 55.471 54.000 0.004 0.000 0.757 284 D CB -1.720 39.088 40.800 0.013 0.000 1.091 284 D HN 0.402 nan 8.370 nan 0.000 0.429 285 T N -1.585 112.853 114.554 -0.194 0.000 2.777 285 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 285 T C 0.697 175.079 174.700 -0.529 0.000 1.040 285 T CA 1.187 63.008 62.100 -0.465 0.000 1.141 285 T CB -0.005 68.396 68.868 -0.780 0.000 0.868 285 T HN 0.308 nan 8.240 nan 0.000 0.444 286 Y N 1.111 121.422 120.300 0.018 0.000 2.485 286 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 286 Y C 0.776 176.696 175.900 0.034 0.000 0.998 286 Y CA -1.914 56.199 58.100 0.023 0.000 1.059 286 Y CB 0.750 39.224 38.460 0.024 0.000 1.234 286 Y HN -0.057 nan 8.280 nan 0.000 0.461 287 T N -2.075 112.593 114.554 0.189 0.000 2.766 287 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 287 T C 1.200 175.969 174.700 0.116 0.000 1.024 287 T CA -0.530 61.641 62.100 0.118 0.000 1.018 287 T CB 1.035 69.952 68.868 0.083 0.000 1.002 287 T HN 0.810 nan 8.240 nan 0.000 0.532 288 K N 0.284 120.736 120.400 0.087 0.000 2.026 288 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 288 K C 2.667 179.301 176.600 0.056 0.000 1.048 288 K CA 1.321 57.654 56.287 0.077 0.000 0.929 288 K CB -0.399 32.141 32.500 0.066 0.000 0.713 288 K HN 0.429 nan 8.250 nan 0.000 0.439 289 K N 0.612 121.040 120.400 0.047 0.000 2.063 289 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 289 K C 2.142 178.755 176.600 0.021 0.000 1.048 289 K CA 1.961 58.266 56.287 0.029 0.000 0.928 289 K CB -0.302 32.213 32.500 0.025 0.000 0.713 289 K HN 0.446 nan 8.250 nan 0.000 0.442 290 Q N -0.613 119.209 119.800 0.037 0.000 2.020 290 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 290 Q C 2.202 178.184 176.000 -0.029 0.000 0.982 290 Q CA 2.012 57.825 55.803 0.017 0.000 0.838 290 Q CB -0.326 28.453 28.738 0.068 0.000 0.899 290 Q HN 0.321 nan 8.270 nan 0.000 0.423 291 V N 1.303 121.211 119.914 -0.009 0.000 2.332 291 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 291 V C 2.236 178.302 176.094 -0.048 0.000 1.055 291 V CA 1.588 63.862 62.300 -0.043 0.000 1.038 291 V CB -0.555 31.279 31.823 0.020 0.000 0.651 291 V HN 0.366 nan 8.190 nan 0.000 0.450 292 L N -0.808 120.407 121.223 -0.012 0.000 2.056 292 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 292 L C 2.784 179.655 176.870 0.002 0.000 1.078 292 L CA 1.602 56.440 54.840 -0.003 0.000 0.749 292 L CB -0.525 41.543 42.059 0.015 0.000 0.901 292 L HN 0.225 nan 8.230 nan 0.000 0.433 293 R N -0.824 119.669 120.500 -0.011 0.000 2.115 293 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 293 R C 2.167 178.467 176.300 -0.000 0.000 1.111 293 R CA 1.294 57.388 56.100 -0.011 0.000 0.976 293 R CB -0.183 30.101 30.300 -0.027 0.000 0.870 293 R HN 0.205 nan 8.270 nan 0.000 0.445 294 M N 0.911 120.479 119.600 -0.054 0.000 2.254 294 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 294 M C 1.866 178.093 176.300 -0.122 0.000 1.066 294 M CA 1.624 56.859 55.300 -0.108 0.000 1.123 294 M CB -0.086 32.397 32.600 -0.196 0.000 1.388 294 M HN 0.030 nan 8.290 nan 0.000 0.425 295 E N -1.375 118.767 120.200 -0.097 0.000 2.072 295 E HA -0.300 4.050 4.350 -0.000 0.000 0.191 295 E C 1.994 178.539 176.600 -0.093 0.000 0.985 295 E CA 1.601 57.930 56.400 -0.118 0.000 0.801 295 E CB -0.352 29.292 29.700 -0.092 0.000 0.750 295 E HN 0.766 nan 8.360 nan 0.000 0.452 296 H N -0.257 118.752 119.070 -0.101 0.000 2.387 296 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 296 H C 2.062 177.344 175.328 -0.077 0.000 1.099 296 H CA 1.674 57.677 56.048 -0.075 0.000 1.315 296 H CB 0.041 29.788 29.762 -0.025 0.000 1.380 296 H HN 0.199 nan 8.280 nan 0.000 0.513 297 L N -0.479 120.795 121.223 0.086 0.000 2.072 297 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 297 L C 2.247 179.162 176.870 0.075 0.000 1.079 297 L CA 1.018 55.916 54.840 0.097 0.000 0.752 297 L CB -0.438 41.705 42.059 0.141 0.000 0.906 297 L HN 0.198 nan 8.230 nan 0.000 0.436 298 V N -0.324 119.562 119.914 -0.046 0.000 2.343 298 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 298 V C 2.537 178.519 176.094 -0.185 0.000 1.051 298 V CA 1.986 64.237 62.300 -0.082 0.000 1.036 298 V CB -0.571 31.068 31.823 -0.307 0.000 0.654 298 V HN 0.402 nan 8.190 nan 0.000 0.451 299 L N -0.198 120.808 121.223 -0.362 0.000 2.012 299 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 299 L C 2.655 179.205 176.870 -0.533 0.000 1.073 299 L CA 2.194 56.629 54.840 -0.675 0.000 0.748 299 L CB -0.631 40.835 42.059 -0.988 0.000 0.891 299 L HN 0.333 nan 8.230 nan 0.000 0.431 300 K N -0.021 120.183 120.400 -0.327 0.000 2.020 300 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 300 K C 1.976 178.519 176.600 -0.094 0.000 1.050 300 K CA 1.961 58.157 56.287 -0.153 0.000 0.929 300 K CB -0.100 32.358 32.500 -0.072 0.000 0.714 300 K HN 0.093 nan 8.250 nan 0.000 0.443 301 V N 1.710 121.586 119.914 -0.063 0.000 2.295 301 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 301 V C 2.142 178.182 176.094 -0.091 0.000 1.049 301 V CA 1.502 63.756 62.300 -0.076 0.000 1.024 301 V CB -0.289 31.474 31.823 -0.100 0.000 0.648 301 V HN 0.352 nan 8.190 nan 0.000 0.447 302 L N 1.063 122.221 121.223 -0.108 0.000 2.610 302 L HA 0.034 4.374 4.340 -0.000 0.000 0.232 302 L C 1.302 178.088 176.870 -0.138 0.000 1.149 302 L CA 0.834 55.587 54.840 -0.146 0.000 0.872 302 L CB -1.314 40.597 42.059 -0.246 0.000 0.992 302 L HN 0.736 nan 8.230 nan 0.000 0.447 303 T N -3.613 110.879 114.554 -0.104 0.000 3.639 303 T HA -0.330 4.020 4.350 -0.000 0.000 0.386 303 T C 0.392 175.148 174.700 0.094 0.000 0.764 303 T CA 0.563 62.665 62.100 0.004 0.000 1.954 303 T CB -2.667 66.207 68.868 0.011 0.000 1.755 303 T HN 0.368 nan 8.240 nan 0.000 0.715 304 F N -1.159 118.716 119.950 -0.126 0.000 3.079 304 F HA -0.174 4.353 4.527 -0.000 0.000 0.285 304 F C 0.708 176.424 175.800 -0.140 0.000 0.819 304 F CA 1.527 59.448 58.000 -0.132 0.000 1.067 304 F CB -1.197 37.750 39.000 -0.088 0.000 1.263 304 F HN 0.537 nan 8.300 nan 0.000 0.458 305 D N 1.533 121.899 120.400 -0.056 0.000 2.500 305 D HA 0.339 4.979 4.640 -0.000 0.000 0.219 305 D C 1.161 177.335 176.300 -0.211 0.000 1.137 305 D CA -0.074 53.879 54.000 -0.078 0.000 0.946 305 D CB 0.323 41.096 40.800 -0.046 0.000 1.022 305 D HN 0.308 nan 8.370 nan 0.000 0.518 306 L N 0.391 121.440 121.223 -0.290 0.000 2.556 306 L HA 0.202 4.542 4.340 -0.000 0.000 0.226 306 L C 1.493 178.048 176.870 -0.525 0.000 1.089 306 L CA 0.050 54.573 54.840 -0.529 0.000 0.864 306 L CB 0.216 41.857 42.059 -0.697 0.000 1.067 306 L HN 0.154 nan 8.230 nan 0.000 0.477 307 A N 1.547 124.145 122.820 -0.370 0.000 3.048 307 A HA 0.535 4.855 4.320 -0.000 0.000 0.264 307 A C 0.583 178.157 177.584 -0.017 0.000 1.796 307 A CA 0.001 51.941 52.037 -0.161 0.000 1.445 307 A CB -0.865 18.237 19.000 0.169 0.000 1.074 307 A HN 0.227 nan 8.150 nan 0.000 0.621 308 A N 2.367 125.175 122.820 -0.020 0.000 2.292 308 A HA 0.710 5.030 4.320 -0.000 0.000 0.319 308 A C -2.726 174.884 177.584 0.043 0.000 1.206 308 A CA -1.918 50.137 52.037 0.031 0.000 0.835 308 A CB 0.377 19.424 19.000 0.079 0.000 1.164 308 A HN 0.396 nan 8.150 nan 0.000 0.505 309 P HA 0.152 nan 4.420 nan 0.000 0.263 309 P C 0.145 177.512 177.300 0.112 0.000 1.195 309 P CA 0.565 63.701 63.100 0.061 0.000 0.762 309 P CB 0.630 32.415 31.700 0.142 0.000 0.799 310 T N -1.178 113.421 114.554 0.075 0.000 2.949 310 T HA 0.292 4.642 4.350 -0.000 0.000 0.287 310 T C 1.186 175.930 174.700 0.073 0.000 1.034 310 T CA -0.792 61.352 62.100 0.074 0.000 1.018 310 T CB 0.597 69.467 68.868 0.005 0.000 1.135 310 T HN -0.036 nan 8.240 nan 0.000 0.532 311 V N 1.524 121.448 119.914 0.018 0.000 2.332 311 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 311 V C 2.621 178.592 176.094 -0.205 0.000 1.055 311 V CA 2.183 64.458 62.300 -0.041 0.000 1.038 311 V CB -1.285 30.562 31.823 0.039 0.000 0.651 311 V HN 0.816 nan 8.190 nan 0.000 0.450 312 N N -0.020 118.402 118.700 -0.465 0.000 2.104 312 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 312 N C 1.924 177.285 175.510 -0.247 0.000 1.024 312 N CA 1.479 54.321 53.050 -0.346 0.000 0.853 312 N CB -0.292 37.989 38.487 -0.344 0.000 1.008 312 N HN 0.576 nan 8.380 nan 0.000 0.424 313 Q N -1.171 118.505 119.800 -0.207 0.000 2.124 313 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 313 Q C 1.377 177.145 176.000 -0.386 0.000 0.977 313 Q CA 1.114 56.768 55.803 -0.248 0.000 0.850 313 Q CB -0.122 28.475 28.738 -0.235 0.000 0.901 313 Q HN 0.390 nan 8.270 nan 0.000 0.429 314 F N -0.011 119.739 119.950 -0.332 0.000 2.293 314 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 314 F C 1.900 177.166 175.800 -0.890 0.000 1.089 314 F CA 0.708 58.359 58.000 -0.582 0.000 1.377 314 F CB 0.003 38.697 39.000 -0.509 0.000 1.051 314 F HN 0.019 nan 8.300 nan 0.000 0.511 315 L N -0.359 120.582 121.223 -0.471 0.000 2.027 315 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 315 L C 2.656 178.915 176.870 -1.018 0.000 1.074 315 L CA 1.908 56.345 54.840 -0.671 0.000 0.745 315 L CB -1.049 40.683 42.059 -0.546 0.000 0.898 315 L HN 0.255 nan 8.230 nan 0.000 0.433 316 T N -3.719 110.456 114.554 -0.632 0.000 2.881 316 T HA -0.230 4.120 4.350 -0.000 0.000 0.270 316 T C 1.736 176.333 174.700 -0.171 0.000 1.068 316 T CA 0.955 62.861 62.100 -0.323 0.000 1.131 316 T CB -0.200 68.619 68.868 -0.081 0.000 0.871 316 T HN 0.342 nan 8.240 nan 0.000 0.479 317 Q N -0.714 118.945 119.800 -0.236 0.000 2.172 317 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 317 Q C 1.842 177.861 176.000 0.031 0.000 0.964 317 Q CA 0.970 56.709 55.803 -0.107 0.000 0.855 317 Q CB -0.101 28.541 28.738 -0.160 0.000 0.918 317 Q HN 0.606 nan 8.270 nan 0.000 0.444 318 Y N -1.138 119.047 120.300 -0.191 0.000 2.337 318 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 318 Y C 1.843 177.575 175.900 -0.280 0.000 1.123 318 Y CA 0.061 57.964 58.100 -0.329 0.000 1.201 318 Y CB -0.433 37.725 38.460 -0.504 0.000 1.011 318 Y HN 0.092 nan 8.280 nan 0.000 0.545 319 F N 0.035 119.967 119.950 -0.030 0.000 2.202 319 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 319 F C 2.061 177.909 175.800 0.081 0.000 1.082 319 F CA 0.661 58.692 58.000 0.052 0.000 1.313 319 F CB -1.360 37.715 39.000 0.124 0.000 1.024 319 F HN 0.035 nan 8.300 nan 0.000 0.495 320 L N -0.976 120.394 121.223 0.244 0.000 2.353 320 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 320 L C 1.093 177.944 176.870 -0.031 0.000 1.133 320 L CA 0.968 55.859 54.840 0.085 0.000 0.798 320 L CB -0.772 41.287 42.059 0.001 0.000 0.922 320 L HN 0.232 nan 8.230 nan 0.000 0.445 321 H N 0.516 119.602 119.070 0.026 0.000 2.655 321 H HA 0.278 4.834 4.556 -0.000 0.000 0.309 321 H C -0.014 175.381 175.328 0.111 0.000 1.180 321 H CA -0.069 55.980 56.048 0.001 0.000 1.087 321 H CB 0.219 29.910 29.762 -0.119 0.000 1.494 321 H HN 0.441 nan 8.280 nan 0.000 0.515 322 Q N 0.946 120.874 119.800 0.214 0.000 2.282 322 Q HA 0.394 4.734 4.340 -0.000 0.000 0.260 322 Q C -0.056 176.005 176.000 0.102 0.000 0.964 322 Q CA -0.496 55.438 55.803 0.218 0.000 0.880 322 Q CB 1.934 30.811 28.738 0.231 0.000 1.286 322 Q HN 0.567 nan 8.270 nan 0.000 0.445 323 Q N 2.527 122.375 119.800 0.080 0.000 2.798 323 Q HA 0.386 4.726 4.340 -0.000 0.000 0.250 323 Q C -2.522 173.492 176.000 0.024 0.000 1.006 323 Q CA -1.327 54.500 55.803 0.040 0.000 0.759 323 Q CB 0.144 28.901 28.738 0.032 0.000 1.201 323 Q HN 0.498 nan 8.270 nan 0.000 0.486 324 P HA 0.826 nan 4.420 nan 0.000 0.344 324 P C -0.197 177.119 177.300 0.027 0.000 1.282 324 P CA -0.298 62.813 63.100 0.019 0.000 0.769 324 P CB 0.550 32.253 31.700 0.005 0.000 1.561 325 A N 0.443 123.274 122.820 0.018 0.000 2.407 325 A HA 0.359 4.679 4.320 -0.000 0.000 0.248 325 A C 0.213 177.777 177.584 -0.033 0.000 1.082 325 A CA -0.134 51.905 52.037 0.004 0.000 0.785 325 A CB -0.616 18.383 19.000 -0.003 0.000 1.020 325 A HN 0.576 nan 8.150 nan 0.000 0.489 326 N N 1.168 119.829 118.700 -0.065 0.000 2.352 326 N HA 0.183 4.923 4.740 -0.000 0.000 0.291 326 N C 0.408 175.831 175.510 -0.145 0.000 1.040 326 N CA -0.528 52.465 53.050 -0.096 0.000 0.864 326 N CB 1.676 40.113 38.487 -0.083 0.000 1.440 326 N HN 0.493 nan 8.380 nan 0.000 0.483 327 C N 2.577 121.769 119.300 -0.181 0.000 2.440 327 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 327 C C 2.362 177.211 174.990 -0.236 0.000 1.295 327 C CA 0.656 59.529 59.018 -0.242 0.000 1.738 327 C CB -0.326 27.147 27.740 -0.446 0.000 1.987 327 C HN 0.708 nan 8.230 nan 0.000 0.492 328 K N 0.273 120.532 120.400 -0.235 0.000 2.062 328 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 328 K C 1.934 178.517 176.600 -0.029 0.000 1.051 328 K CA 1.006 57.230 56.287 -0.105 0.000 0.941 328 K CB -0.298 32.146 32.500 -0.093 0.000 0.719 328 K HN 0.315 nan 8.250 nan 0.000 0.440 329 V N 2.011 121.884 119.914 -0.069 0.000 2.287 329 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 329 V C 2.057 178.134 176.094 -0.028 0.000 1.053 329 V CA 1.855 64.121 62.300 -0.057 0.000 1.027 329 V CB -0.401 31.361 31.823 -0.103 0.000 0.646 329 V HN 0.353 nan 8.190 nan 0.000 0.447 330 E N -0.106 119.989 120.200 -0.174 0.000 2.077 330 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 330 E C 2.413 179.076 176.600 0.105 0.000 0.989 330 E CA 1.627 57.801 56.400 -0.377 0.000 0.800 330 E CB -0.181 29.128 29.700 -0.651 0.000 0.746 330 E HN 0.560 nan 8.360 nan 0.000 0.452 331 S N 0.972 116.785 115.700 0.188 0.000 2.368 331 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 331 S C 1.894 176.671 174.600 0.295 0.000 1.029 331 S CA 0.578 59.006 58.200 0.380 0.000 0.988 331 S CB -0.178 63.316 63.200 0.488 0.000 0.838 331 S HN 0.122 nan 8.310 nan 0.000 0.462 332 L N 1.943 123.276 121.223 0.184 0.000 2.141 332 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 332 L C 2.313 179.250 176.870 0.111 0.000 1.094 332 L CA 1.560 56.474 54.840 0.124 0.000 0.763 332 L CB -1.030 41.074 42.059 0.075 0.000 0.908 332 L HN 0.253 nan 8.230 nan 0.000 0.437 333 A N -1.080 121.859 122.820 0.198 0.000 1.898 333 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 333 A C 2.182 179.898 177.584 0.221 0.000 1.181 333 A CA 1.896 54.098 52.037 0.275 0.000 0.620 333 A CB -0.451 18.910 19.000 0.602 0.000 0.819 333 A HN 0.418 nan 8.150 nan 0.000 0.442 334 M N -1.596 118.178 119.600 0.290 0.000 2.117 334 M HA -0.055 4.425 4.480 -0.000 0.000 0.262 334 M C 2.112 178.387 176.300 -0.041 0.000 1.065 334 M CA 1.200 56.633 55.300 0.222 0.000 1.114 334 M CB -1.471 31.367 32.600 0.396 0.000 1.361 334 M HN 0.553 nan 8.290 nan 0.000 0.408 335 F N 1.442 121.093 119.950 -0.498 0.000 2.095 335 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 335 F C 2.014 177.511 175.800 -0.504 0.000 1.104 335 F CA 1.643 59.049 58.000 -0.990 0.000 1.232 335 F CB -0.508 37.926 39.000 -0.942 0.000 0.987 335 F HN 0.027 nan 8.300 nan 0.000 0.475 336 L N -0.404 120.517 121.223 -0.504 0.000 2.044 336 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 336 L C 2.805 179.424 176.870 -0.417 0.000 1.075 336 L CA 1.233 55.735 54.840 -0.563 0.000 0.747 336 L CB -1.617 40.212 42.059 -0.385 0.000 0.903 336 L HN 0.311 nan 8.230 nan 0.000 0.435 337 G N -0.722 107.942 108.800 -0.227 0.000 2.448 337 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 337 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 337 G C 1.481 176.318 174.900 -0.104 0.000 1.127 337 G CA 0.461 45.485 45.100 -0.127 0.000 0.766 337 G HN 0.371 nan 8.290 nan 0.000 0.552 338 E N -0.298 119.811 120.200 -0.151 0.000 2.107 338 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 338 E C 2.523 178.940 176.600 -0.305 0.000 0.982 338 E CA 0.069 56.358 56.400 -0.185 0.000 0.809 338 E CB -0.110 29.532 29.700 -0.096 0.000 0.756 338 E HN 0.401 nan 8.360 nan 0.000 0.459 339 L N 0.860 121.815 121.223 -0.446 0.000 2.081 339 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 339 L C 2.695 179.351 176.870 -0.357 0.000 1.080 339 L CA 1.483 56.062 54.840 -0.436 0.000 0.754 339 L CB -0.570 41.153 42.059 -0.560 0.000 0.893 339 L HN 0.235 nan 8.230 nan 0.000 0.433 340 S N 0.100 115.515 115.700 -0.475 0.000 2.399 340 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 340 S C 1.923 176.396 174.600 -0.212 0.000 1.022 340 S CA 0.970 58.785 58.200 -0.641 0.000 0.983 340 S CB -0.641 62.057 63.200 -0.836 0.000 0.803 340 S HN 0.412 nan 8.310 nan 0.000 0.480 341 L N 0.672 121.780 121.223 -0.191 0.000 2.127 341 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 341 L C 2.474 179.319 176.870 -0.042 0.000 1.089 341 L CA 0.818 55.586 54.840 -0.120 0.000 0.757 341 L CB -0.650 41.277 42.059 -0.220 0.000 0.899 341 L HN 0.321 nan 8.230 nan 0.000 0.434 342 I N -0.640 119.895 120.570 -0.058 0.000 2.315 342 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 342 I C 0.350 176.519 176.117 0.087 0.000 1.117 342 I CA 1.279 62.571 61.300 -0.014 0.000 1.404 342 I CB -0.752 37.167 38.000 -0.135 0.000 1.071 342 I HN 0.216 nan 8.210 nan 0.000 0.419 343 D N 1.186 121.677 120.400 0.152 0.000 2.477 343 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 343 D C 1.236 177.647 176.300 0.184 0.000 1.102 343 D CA -0.018 54.104 54.000 0.203 0.000 0.901 343 D CB 1.695 42.662 40.800 0.279 0.000 1.026 343 D HN -0.003 nan 8.370 nan 0.000 0.515 344 A N 2.214 125.091 122.820 0.095 0.000 1.917 344 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 344 A C 1.060 178.632 177.584 -0.019 0.000 1.182 344 A CA 1.262 53.322 52.037 0.039 0.000 0.633 344 A CB -0.107 18.873 19.000 -0.033 0.000 0.819 344 A HN 0.408 nan 8.150 nan 0.000 0.448 345 D N -1.275 119.098 120.400 -0.046 0.000 2.317 345 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 345 D C -1.723 174.504 176.300 -0.122 0.000 1.112 345 D CA -2.136 51.803 54.000 -0.102 0.000 0.840 345 D CB 1.401 42.144 40.800 -0.096 0.000 1.078 345 D HN 0.090 nan 8.370 nan 0.000 0.486 346 P HA 0.007 nan 4.420 nan 0.000 0.245 346 P C 0.708 177.837 177.300 -0.286 0.000 1.199 346 P CA 0.184 63.091 63.100 -0.322 0.000 0.807 346 P CB 0.151 31.629 31.700 -0.371 0.000 1.002 347 Y N -0.236 120.102 120.300 0.062 0.000 2.569 347 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 347 Y C 2.104 178.036 175.900 0.053 0.000 1.144 347 Y CA 0.394 58.586 58.100 0.154 0.000 1.321 347 Y CB -1.080 37.458 38.460 0.130 0.000 0.982 347 Y HN -0.103 nan 8.280 nan 0.000 0.558 348 L N 0.348 121.607 121.223 0.059 0.000 2.376 348 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 348 L C 1.852 178.669 176.870 -0.089 0.000 1.133 348 L CA 1.378 56.227 54.840 0.014 0.000 0.816 348 L CB -0.431 41.619 42.059 -0.016 0.000 0.933 348 L HN 0.067 nan 8.230 nan 0.000 0.449 349 K N -1.279 118.955 120.400 -0.277 0.000 2.362 349 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 349 K C -0.410 175.904 176.600 -0.476 0.000 1.046 349 K CA 0.596 56.600 56.287 -0.470 0.000 0.952 349 K CB -0.078 31.959 32.500 -0.773 0.000 0.753 349 K HN 0.180 nan 8.250 nan 0.000 0.466 350 Y N 0.728 121.028 120.300 0.001 0.000 2.377 350 Y HA 0.293 4.843 4.550 -0.000 0.000 0.339 350 Y C 0.443 176.334 175.900 -0.015 0.000 1.011 350 Y CA -1.195 56.895 58.100 -0.016 0.000 1.093 350 Y CB 0.801 39.264 38.460 0.004 0.000 1.201 350 Y HN -0.211 nan 8.280 nan 0.000 0.455 351 L N 5.033 126.321 121.223 0.109 0.000 2.483 351 L HA 0.079 4.419 4.340 -0.000 0.000 0.276 351 L C -1.346 175.520 176.870 -0.007 0.000 1.213 351 L CA -1.312 53.546 54.840 0.030 0.000 0.843 351 L CB 0.357 42.407 42.059 -0.015 0.000 1.107 351 L HN 0.472 nan 8.230 nan 0.000 0.487 352 P HA -0.233 nan 4.420 nan 0.000 0.216 352 P C 1.598 178.765 177.300 -0.222 0.000 1.154 352 P CA 1.729 64.815 63.100 -0.024 0.000 0.865 352 P CB 0.070 31.835 31.700 0.109 0.000 0.789 353 S N -1.483 113.847 115.700 -0.617 0.000 2.382 353 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 353 S C 1.965 176.473 174.600 -0.153 0.000 1.027 353 S CA 1.603 59.283 58.200 -0.868 0.000 0.991 353 S CB -1.690 60.898 63.200 -1.020 0.000 0.823 353 S HN -0.012 nan 8.310 nan 0.000 0.469 354 V N 2.097 121.882 119.914 -0.216 0.000 2.346 354 V HA -0.022 4.098 4.120 -0.000 0.000 0.244 354 V C 2.468 178.402 176.094 -0.267 0.000 1.037 354 V CA 1.512 63.595 62.300 -0.361 0.000 1.029 354 V CB -0.766 30.824 31.823 -0.387 0.000 0.663 354 V HN 0.453 nan 8.190 nan 0.000 0.454 355 I N 0.837 121.311 120.570 -0.161 0.000 2.208 355 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 355 I C 2.707 178.787 176.117 -0.061 0.000 1.097 355 I CA 1.625 62.848 61.300 -0.129 0.000 1.363 355 I CB -0.623 37.343 38.000 -0.058 0.000 1.051 355 I HN 0.290 nan 8.210 nan 0.000 0.413 356 A N 0.982 123.810 122.820 0.015 0.000 1.902 356 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 356 A C 2.458 180.249 177.584 0.345 0.000 1.181 356 A CA 1.967 54.096 52.037 0.154 0.000 0.623 356 A CB -1.485 17.577 19.000 0.104 0.000 0.818 356 A HN 0.470 nan 8.150 nan 0.000 0.443 357 G N -0.543 108.418 108.800 0.268 0.000 2.440 357 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 357 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 357 G C 1.748 176.500 174.900 -0.247 0.000 1.154 357 G CA 1.560 46.570 45.100 -0.150 0.000 0.767 357 G HN 0.817 nan 8.290 nan 0.000 0.552 358 A N 1.120 123.812 122.820 -0.214 0.000 1.898 358 A HA 0.311 4.631 4.320 -0.000 0.000 0.216 358 A C 2.828 180.423 177.584 0.017 0.000 1.181 358 A CA 2.208 54.148 52.037 -0.162 0.000 0.620 358 A CB -0.808 18.060 19.000 -0.220 0.000 0.819 358 A HN 0.791 nan 8.150 nan 0.000 0.442 359 A N -1.191 121.662 122.820 0.056 0.000 1.902 359 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 359 A C 2.047 179.774 177.584 0.239 0.000 1.181 359 A CA 1.656 53.749 52.037 0.093 0.000 0.623 359 A CB -0.722 18.320 19.000 0.070 0.000 0.818 359 A HN 0.636 nan 8.150 nan 0.000 0.443 360 F N 0.154 120.250 119.950 0.243 0.000 2.102 360 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 360 F C 2.240 178.244 175.800 0.341 0.000 1.105 360 F CA 2.295 60.521 58.000 0.376 0.000 1.239 360 F CB -0.679 38.651 39.000 0.550 0.000 0.991 360 F HN 0.518 nan 8.300 nan 0.000 0.474 361 H N -0.544 118.680 119.070 0.258 0.000 2.321 361 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 361 H C 2.078 177.438 175.328 0.053 0.000 1.087 361 H CA 2.219 58.347 56.048 0.133 0.000 1.319 361 H CB -0.487 29.349 29.762 0.123 0.000 1.379 361 H HN 0.298 nan 8.280 nan 0.000 0.501 362 L N 0.505 121.772 121.223 0.074 0.000 2.056 362 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 362 L C 2.423 179.311 176.870 0.029 0.000 1.078 362 L CA 1.990 56.868 54.840 0.062 0.000 0.749 362 L CB -1.379 40.745 42.059 0.108 0.000 0.901 362 L HN 0.424 nan 8.230 nan 0.000 0.433 363 A N -1.139 121.675 122.820 -0.009 0.000 1.969 363 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 363 A C 2.195 179.734 177.584 -0.074 0.000 1.169 363 A CA 1.641 53.668 52.037 -0.017 0.000 0.635 363 A CB -0.737 18.280 19.000 0.028 0.000 0.810 363 A HN 0.433 nan 8.150 nan 0.000 0.445 364 L N -2.140 118.970 121.223 -0.188 0.000 2.072 364 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 364 L C 2.260 179.048 176.870 -0.137 0.000 1.079 364 L CA 1.764 56.455 54.840 -0.250 0.000 0.752 364 L CB -0.778 41.019 42.059 -0.437 0.000 0.906 364 L HN 0.530 nan 8.230 nan 0.000 0.436 365 Y N -0.381 119.739 120.300 -0.300 0.000 2.352 365 Y HA -0.182 4.368 4.550 -0.000 0.000 0.292 365 Y C 2.339 178.181 175.900 -0.097 0.000 1.136 365 Y CA 1.888 59.846 58.100 -0.237 0.000 1.227 365 Y CB -0.388 37.861 38.460 -0.352 0.000 0.991 365 Y HN 0.189 nan 8.280 nan 0.000 0.545 366 T N -1.058 113.485 114.554 -0.018 0.000 2.770 366 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 366 T C 2.004 176.671 174.700 -0.055 0.000 1.039 366 T CA 1.619 63.721 62.100 0.003 0.000 1.142 366 T CB -0.609 68.370 68.868 0.184 0.000 0.868 366 T HN 0.134 nan 8.240 nan 0.000 0.435 367 V N 1.957 121.839 119.914 -0.054 0.000 2.331 367 V HA -0.048 4.072 4.120 -0.000 0.000 0.242 367 V C 2.802 178.842 176.094 -0.089 0.000 1.034 367 V CA 1.939 64.203 62.300 -0.059 0.000 1.027 367 V CB -0.908 30.884 31.823 -0.051 0.000 0.667 367 V HN 0.682 nan 8.190 nan 0.000 0.457 368 T N -3.409 111.081 114.554 -0.107 0.000 3.001 368 T HA 0.352 4.702 4.350 -0.000 0.000 0.251 368 T C 1.558 176.184 174.700 -0.123 0.000 1.040 368 T CA 0.884 62.925 62.100 -0.098 0.000 0.985 368 T CB 0.831 69.653 68.868 -0.076 0.000 1.011 368 T HN 0.995 nan 8.240 nan 0.000 0.509 369 G N 1.434 110.113 108.800 -0.201 0.000 2.155 369 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 369 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 369 G C -0.149 174.732 174.900 -0.032 0.000 0.983 369 G CA 0.328 45.251 45.100 -0.296 0.000 0.676 369 G HN 0.694 nan 8.290 nan 0.000 0.528 370 Q N 0.084 119.887 119.800 0.004 0.000 2.260 370 Q HA 0.660 5.000 4.340 -0.000 0.000 0.238 370 Q C 0.183 176.242 176.000 0.099 0.000 0.948 370 Q CA -0.140 55.700 55.803 0.061 0.000 0.895 370 Q CB 1.272 30.016 28.738 0.011 0.000 1.218 370 Q HN 0.299 nan 8.270 nan 0.000 0.470 371 S N 0.030 115.818 115.700 0.147 0.000 2.718 371 S HA 0.260 4.730 4.470 -0.000 0.000 0.300 371 S C -0.986 173.826 174.600 0.353 0.000 1.117 371 S CA -0.868 57.490 58.200 0.263 0.000 1.002 371 S CB 0.603 63.995 63.200 0.320 0.000 1.092 371 S HN 0.617 nan 8.310 nan 0.000 0.542 372 W N 5.356 126.936 121.300 0.467 0.000 2.676 372 W HA 0.012 4.672 4.660 -0.000 0.000 0.359 372 W C -2.553 174.063 176.519 0.162 0.000 1.291 372 W CA -0.876 56.642 57.345 0.288 0.000 1.279 372 W CB -0.064 29.485 29.460 0.148 0.000 1.336 372 W HN 0.342 nan 8.180 nan 0.000 0.584 373 P HA -0.036 nan 4.420 nan 0.000 0.274 373 P C 0.369 177.478 177.300 -0.318 0.000 1.231 373 P CA 0.259 63.243 63.100 -0.194 0.000 0.790 373 P CB 1.146 32.787 31.700 -0.099 0.000 0.951 374 E N 2.340 122.455 120.200 -0.142 0.000 2.097 374 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 374 E C 1.861 178.373 176.600 -0.147 0.000 1.000 374 E CA 2.399 58.733 56.400 -0.110 0.000 0.804 374 E CB -0.796 28.880 29.700 -0.040 0.000 0.740 374 E HN 0.476 nan 8.360 nan 0.000 0.454 375 S N -0.355 115.272 115.700 -0.122 0.000 2.400 375 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 375 S C 2.038 176.480 174.600 -0.262 0.000 1.025 375 S CA 1.269 59.428 58.200 -0.069 0.000 0.993 375 S CB -0.433 62.837 63.200 0.117 0.000 0.808 375 S HN 0.364 nan 8.310 nan 0.000 0.478 376 L N 0.158 121.057 121.223 -0.540 0.000 2.375 376 L HA 0.254 4.594 4.340 -0.000 0.000 0.215 376 L C 2.313 178.857 176.870 -0.543 0.000 1.108 376 L CA 0.405 54.735 54.840 -0.850 0.000 0.830 376 L CB -0.298 40.906 42.059 -1.425 0.000 0.959 376 L HN 0.320 nan 8.230 nan 0.000 0.457 377 I N 0.178 120.516 120.570 -0.387 0.000 2.202 377 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 377 I C 3.272 179.366 176.117 -0.039 0.000 1.091 377 I CA 1.407 62.687 61.300 -0.033 0.000 1.368 377 I CB -0.607 37.411 38.000 0.029 0.000 1.058 377 I HN 0.212 nan 8.210 nan 0.000 0.410 378 R N 1.186 121.634 120.500 -0.087 0.000 2.120 378 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 378 R C 2.133 178.391 176.300 -0.070 0.000 1.123 378 R CA 1.773 57.840 56.100 -0.055 0.000 0.975 378 R CB -1.106 29.169 30.300 -0.043 0.000 0.866 378 R HN 0.385 nan 8.270 nan 0.000 0.446 379 K N 0.194 120.509 120.400 -0.143 0.000 2.031 379 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 379 K C 2.178 178.697 176.600 -0.134 0.000 1.049 379 K CA 2.038 58.219 56.287 -0.177 0.000 0.939 379 K CB -0.039 32.253 32.500 -0.347 0.000 0.717 379 K HN 0.587 nan 8.250 nan 0.000 0.438 380 T N -4.053 110.424 114.554 -0.127 0.000 3.037 380 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 380 T C 1.349 175.887 174.700 -0.271 0.000 1.073 380 T CA 0.659 62.684 62.100 -0.125 0.000 1.091 380 T CB 0.457 69.238 68.868 -0.145 0.000 0.935 380 T HN 0.364 nan 8.240 nan 0.000 0.488 381 G N 0.907 109.648 108.800 -0.099 0.000 2.162 381 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 381 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 381 G C -0.292 174.658 174.900 0.084 0.000 0.976 381 G CA 0.157 45.240 45.100 -0.028 0.000 0.655 381 G HN 0.594 nan 8.290 nan 0.000 0.533 382 Y N 2.154 122.542 120.300 0.145 0.000 2.350 382 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 382 Y C 1.394 177.400 175.900 0.176 0.000 1.006 382 Y CA -0.813 57.343 58.100 0.092 0.000 1.166 382 Y CB 0.667 39.126 38.460 -0.002 0.000 1.168 382 Y HN 0.308 nan 8.280 nan 0.000 0.502 383 T N -0.686 114.000 114.554 0.220 0.000 2.810 383 T HA 0.361 4.711 4.350 -0.000 0.000 0.277 383 T C 1.355 176.045 174.700 -0.016 0.000 0.973 383 T CA -0.753 61.441 62.100 0.157 0.000 0.949 383 T CB 0.703 69.621 68.868 0.083 0.000 1.075 383 T HN 0.591 nan 8.240 nan 0.000 0.537 384 L N -0.179 121.035 121.223 -0.014 0.000 2.046 384 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 384 L C 2.990 179.742 176.870 -0.198 0.000 1.077 384 L CA 1.751 56.473 54.840 -0.196 0.000 0.747 384 L CB -0.701 41.268 42.059 -0.150 0.000 0.896 384 L HN 0.805 nan 8.230 nan 0.000 0.432 385 E N 0.575 120.712 120.200 -0.105 0.000 2.118 385 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 385 E C 2.231 178.766 176.600 -0.107 0.000 0.992 385 E CA 1.775 58.121 56.400 -0.090 0.000 0.804 385 E CB -0.063 29.611 29.700 -0.043 0.000 0.741 385 E HN 0.490 nan 8.360 nan 0.000 0.458 386 S N -0.330 115.306 115.700 -0.107 0.000 2.387 386 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 386 S C 2.023 176.480 174.600 -0.240 0.000 1.026 386 S CA 0.905 59.030 58.200 -0.125 0.000 0.972 386 S CB -0.448 62.718 63.200 -0.057 0.000 0.814 386 S HN 0.334 nan 8.310 nan 0.000 0.477 387 L N 1.055 122.077 121.223 -0.336 0.000 2.478 387 L HA 0.127 4.467 4.340 -0.000 0.000 0.223 387 L C 2.699 179.363 176.870 -0.343 0.000 1.140 387 L CA 0.642 55.215 54.840 -0.444 0.000 0.842 387 L CB -0.368 41.319 42.059 -0.621 0.000 0.953 387 L HN 0.365 nan 8.230 nan 0.000 0.452 388 K N 0.917 121.164 120.400 -0.255 0.000 2.020 388 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 388 K C -0.459 176.052 176.600 -0.149 0.000 1.050 388 K CA 1.723 57.894 56.287 -0.194 0.000 0.929 388 K CB -0.749 31.665 32.500 -0.142 0.000 0.714 388 K HN 0.166 nan 8.250 nan 0.000 0.443 389 P HA -0.175 nan 4.420 nan 0.000 0.216 389 P C 1.530 178.776 177.300 -0.089 0.000 1.153 389 P CA 1.104 64.178 63.100 -0.043 0.000 0.858 389 P CB -0.073 31.649 31.700 0.037 0.000 0.789 390 C N -1.557 117.547 119.300 -0.326 0.000 2.450 390 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 390 C C 2.481 177.298 174.990 -0.288 0.000 1.335 390 C CA 0.239 58.850 59.018 -0.679 0.000 1.749 390 C CB -1.987 25.091 27.740 -1.103 0.000 1.963 390 C HN 0.082 nan 8.230 nan 0.000 0.501 391 L N 0.691 121.783 121.223 -0.219 0.000 2.056 391 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 391 L C 2.418 179.290 176.870 0.004 0.000 1.078 391 L CA 1.979 56.755 54.840 -0.108 0.000 0.749 391 L CB -0.615 41.345 42.059 -0.164 0.000 0.901 391 L HN 0.208 nan 8.230 nan 0.000 0.433 392 M N -0.883 118.710 119.600 -0.012 0.000 2.065 392 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 392 M C 2.029 178.385 176.300 0.093 0.000 1.069 392 M CA 1.644 56.977 55.300 0.056 0.000 1.110 392 M CB -1.477 31.134 32.600 0.019 0.000 1.328 392 M HN 0.248 nan 8.290 nan 0.000 0.405 393 D N 0.209 120.638 120.400 0.049 0.000 2.117 393 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 393 D C 2.085 178.499 176.300 0.190 0.000 0.987 393 D CA 0.999 55.028 54.000 0.048 0.000 0.829 393 D CB -0.194 40.579 40.800 -0.045 0.000 0.961 393 D HN 0.181 nan 8.370 nan 0.000 0.460 394 L N 0.221 121.590 121.223 0.242 0.000 2.109 394 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 394 L C 2.191 179.214 176.870 0.256 0.000 1.086 394 L CA 1.651 56.651 54.840 0.267 0.000 0.760 394 L CB -0.667 41.457 42.059 0.108 0.000 0.910 394 L HN 0.054 nan 8.230 nan 0.000 0.437 395 H N -1.036 118.119 119.070 0.141 0.000 2.353 395 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 395 H C 2.162 177.589 175.328 0.165 0.000 1.090 395 H CA 1.819 57.972 56.048 0.176 0.000 1.327 395 H CB 0.148 29.983 29.762 0.122 0.000 1.383 395 H HN 0.329 nan 8.280 nan 0.000 0.508 396 Q N -0.357 119.493 119.800 0.084 0.000 2.030 396 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 396 Q C 2.360 178.395 176.000 0.059 0.000 0.986 396 Q CA 2.137 57.948 55.803 0.013 0.000 0.843 396 Q CB -0.763 28.000 28.738 0.042 0.000 0.904 396 Q HN 0.537 nan 8.270 nan 0.000 0.420 397 T N 0.872 115.517 114.554 0.151 0.000 2.788 397 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 397 T C 1.591 176.398 174.700 0.178 0.000 1.044 397 T CA 1.276 63.483 62.100 0.179 0.000 1.139 397 T CB -0.432 68.585 68.868 0.249 0.000 0.867 397 T HN 0.244 nan 8.240 nan 0.000 0.454 398 Y N 1.967 122.276 120.300 0.014 0.000 2.114 398 Y HA -0.050 4.500 4.550 -0.000 0.000 0.284 398 Y C 2.048 177.961 175.900 0.022 0.000 1.143 398 Y CA 0.697 58.812 58.100 0.025 0.000 1.135 398 Y CB -0.944 37.563 38.460 0.079 0.000 0.980 398 Y HN 0.155 nan 8.280 nan 0.000 0.499 399 L N -0.063 121.121 121.223 -0.064 0.000 2.046 399 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 399 L C 2.271 179.110 176.870 -0.052 0.000 1.077 399 L CA 1.845 56.580 54.840 -0.175 0.000 0.747 399 L CB -0.483 41.425 42.059 -0.250 0.000 0.896 399 L HN 0.043 nan 8.230 nan 0.000 0.432 400 K N -0.219 120.188 120.400 0.012 0.000 2.487 400 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 400 K C 2.081 178.743 176.600 0.104 0.000 1.027 400 K CA 0.514 56.829 56.287 0.045 0.000 1.054 400 K CB 0.044 32.572 32.500 0.047 0.000 0.824 400 K HN 0.237 nan 8.250 nan 0.000 0.510 401 A N 2.627 125.530 122.820 0.137 0.000 1.917 401 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 401 A C -0.594 177.094 177.584 0.174 0.000 1.182 401 A CA 1.363 53.509 52.037 0.181 0.000 0.633 401 A CB -1.346 17.798 19.000 0.240 0.000 0.819 401 A HN 0.162 nan 8.150 nan 0.000 0.448 402 P HA -0.050 nan 4.420 nan 0.000 0.230 402 P C 0.689 178.047 177.300 0.098 0.000 1.158 402 P CA 1.076 64.241 63.100 0.109 0.000 0.769 402 P CB 0.055 31.797 31.700 0.071 0.000 0.807 403 Q N -2.665 117.192 119.800 0.096 0.000 2.219 403 Q HA 0.072 4.412 4.340 -0.000 0.000 0.209 403 Q C 0.404 176.453 176.000 0.083 0.000 0.854 403 Q CA -0.089 55.757 55.803 0.071 0.000 0.960 403 Q CB -0.309 28.450 28.738 0.034 0.000 1.116 403 Q HN 0.328 nan 8.270 nan 0.000 0.500 404 H N -0.214 118.885 119.070 0.048 0.000 2.848 404 H HA 0.165 4.721 4.556 -0.000 0.000 0.341 404 H C 0.831 176.189 175.328 0.050 0.000 1.060 404 H CA 0.597 56.674 56.048 0.049 0.000 1.444 404 H CB 1.363 31.159 29.762 0.056 0.000 1.446 404 H HN 0.272 nan 8.280 nan 0.000 0.583 405 A N 4.736 127.637 122.820 0.135 0.000 1.972 405 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 405 A C 0.967 178.696 177.584 0.243 0.000 1.169 405 A CA 0.907 53.035 52.037 0.151 0.000 0.635 405 A CB -0.009 19.032 19.000 0.069 0.000 0.810 405 A HN 0.651 nan 8.150 nan 0.000 0.446 406 Q N -0.106 119.969 119.800 0.458 0.000 2.279 406 Q HA 0.416 4.756 4.340 -0.000 0.000 0.256 406 Q C 0.162 176.225 176.000 0.105 0.000 0.937 406 Q CA 0.182 56.112 55.803 0.212 0.000 0.933 406 Q CB 1.295 30.088 28.738 0.092 0.000 1.189 406 Q HN 0.377 nan 8.270 nan 0.000 0.417 407 Q N 0.598 120.458 119.800 0.100 0.000 2.103 407 Q HA 0.201 4.541 4.340 -0.000 0.000 0.219 407 Q C 0.550 176.612 176.000 0.105 0.000 0.784 407 Q CA 0.057 55.922 55.803 0.103 0.000 1.014 407 Q CB 0.979 29.784 28.738 0.112 0.000 1.183 407 Q HN 0.545 nan 8.270 nan 0.000 0.469 408 S N 0.876 116.631 115.700 0.092 0.000 2.382 408 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 408 S C 1.909 176.585 174.600 0.127 0.000 1.027 408 S CA 0.885 59.144 58.200 0.098 0.000 0.991 408 S CB 0.019 63.271 63.200 0.086 0.000 0.823 408 S HN 0.339 nan 8.310 nan 0.000 0.469 409 I N 1.022 121.675 120.570 0.138 0.000 2.252 409 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 409 I C 2.664 179.029 176.117 0.413 0.000 1.102 409 I CA 1.077 62.526 61.300 0.248 0.000 1.385 409 I CB -0.264 37.810 38.000 0.124 0.000 1.064 409 I HN 0.162 nan 8.210 nan 0.000 0.414 410 R N 0.523 121.234 120.500 0.353 0.000 2.081 410 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 410 R C 2.222 178.630 176.300 0.181 0.000 1.131 410 R CA 1.155 57.447 56.100 0.320 0.000 0.960 410 R CB -0.195 30.260 30.300 0.259 0.000 0.856 410 R HN 0.359 nan 8.270 nan 0.000 0.436 411 E N 0.727 121.019 120.200 0.153 0.000 2.072 411 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 411 E C 1.808 178.468 176.600 0.099 0.000 0.985 411 E CA 0.985 57.447 56.400 0.105 0.000 0.801 411 E CB -0.121 29.631 29.700 0.088 0.000 0.750 411 E HN 0.311 nan 8.360 nan 0.000 0.452 412 K N 0.192 120.665 120.400 0.121 0.000 2.097 412 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 412 K C 1.363 177.957 176.600 -0.009 0.000 1.049 412 K CA 1.085 57.408 56.287 0.061 0.000 0.933 412 K CB -0.128 32.397 32.500 0.042 0.000 0.717 412 K HN 0.089 nan 8.250 nan 0.000 0.442 413 Y N 0.793 121.091 120.300 -0.003 0.000 2.471 413 Y HA 0.124 4.674 4.550 -0.000 0.000 0.286 413 Y C 1.360 177.237 175.900 -0.039 0.000 1.188 413 Y CA 0.325 58.379 58.100 -0.077 0.000 1.286 413 Y CB 0.467 38.746 38.460 -0.300 0.000 1.072 413 Y HN 0.005 nan 8.280 nan 0.000 0.517 414 K N -0.129 120.323 120.400 0.085 0.000 2.365 414 K HA -0.050 4.270 4.320 -0.000 0.000 0.197 414 K C 0.644 177.272 176.600 0.047 0.000 1.042 414 K CA -0.040 56.277 56.287 0.049 0.000 0.987 414 K CB 0.068 32.591 32.500 0.039 0.000 0.779 414 K HN 0.079 nan 8.250 nan 0.000 0.484 415 N N 0.920 119.657 118.700 0.061 0.000 2.458 415 N HA -0.075 4.665 4.740 -0.000 0.000 0.258 415 N C 0.822 176.312 175.510 -0.034 0.000 1.219 415 N CA 0.306 53.362 53.050 0.009 0.000 0.902 415 N CB 1.195 39.684 38.487 0.002 0.000 1.076 415 N HN 0.085 nan 8.380 nan 0.000 0.455 416 S N 3.257 118.909 115.700 -0.081 0.000 2.442 416 S HA -0.206 4.264 4.470 -0.000 0.000 0.236 416 S C 1.699 176.124 174.600 -0.291 0.000 1.007 416 S CA 1.195 59.320 58.200 -0.126 0.000 0.965 416 S CB -0.139 63.005 63.200 -0.093 0.000 0.773 416 S HN 0.757 nan 8.310 nan 0.000 0.504 417 K N 0.717 120.918 120.400 -0.331 0.000 2.044 417 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 417 K C 0.744 176.949 176.600 -0.658 0.000 1.049 417 K CA 1.730 57.702 56.287 -0.525 0.000 0.927 417 K CB -0.339 31.779 32.500 -0.637 0.000 0.713 417 K HN 0.547 nan 8.250 nan 0.000 0.443 418 Y N 0.175 120.314 120.300 -0.269 0.000 2.583 418 Y HA 0.166 4.716 4.550 -0.000 0.000 0.294 418 Y C -0.429 175.477 175.900 0.010 0.000 1.170 418 Y CA 0.065 58.099 58.100 -0.110 0.000 1.265 418 Y CB -0.402 38.009 38.460 -0.083 0.000 1.119 418 Y HN 0.258 nan 8.280 nan 0.000 0.522 419 H N -1.721 117.409 119.070 0.101 0.000 2.884 419 H HA -0.199 4.357 4.556 -0.000 0.000 0.289 419 H C 1.714 177.081 175.328 0.064 0.000 1.142 419 H CA 0.686 56.772 56.048 0.064 0.000 1.158 419 H CB -1.582 28.213 29.762 0.055 0.000 1.325 419 H HN 0.530 nan 8.280 nan 0.000 0.366 420 G N -0.269 108.612 108.800 0.135 0.000 2.283 420 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 420 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 420 G C 1.197 176.126 174.900 0.048 0.000 1.029 420 G CA 1.100 46.249 45.100 0.082 0.000 0.840 420 G HN 1.162 nan 8.290 nan 0.000 0.505 421 V N -1.748 118.206 119.914 0.068 0.000 2.759 421 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 421 V C 2.683 178.640 176.094 -0.229 0.000 1.080 421 V CA 2.441 64.731 62.300 -0.017 0.000 1.101 421 V CB -0.547 31.304 31.823 0.047 0.000 0.698 421 V HN 1.191 nan 8.190 nan 0.000 0.477 422 S N 0.582 116.008 115.700 -0.457 0.000 2.507 422 S HA 0.058 4.528 4.470 -0.000 0.000 0.235 422 S C 1.632 176.109 174.600 -0.205 0.000 0.988 422 S CA 1.432 59.192 58.200 -0.733 0.000 0.944 422 S CB -0.712 62.035 63.200 -0.756 0.000 0.762 422 S HN 0.639 nan 8.310 nan 0.000 0.526 423 L N 0.486 121.652 121.223 -0.094 0.000 2.607 423 L HA 0.396 4.736 4.340 -0.000 0.000 0.228 423 L C 0.381 177.253 176.870 0.004 0.000 1.123 423 L CA -0.179 54.649 54.840 -0.020 0.000 0.890 423 L CB -0.168 41.888 42.059 -0.005 0.000 1.103 423 L HN 0.239 nan 8.230 nan 0.000 0.468 424 L N 0.621 121.856 121.223 0.020 0.000 2.426 424 L HA 0.027 4.367 4.340 -0.000 0.000 0.271 424 L C 0.326 177.222 176.870 0.043 0.000 1.169 424 L CA 0.103 54.974 54.840 0.052 0.000 0.836 424 L CB 0.392 42.511 42.059 0.099 0.000 1.112 424 L HN 0.155 nan 8.230 nan 0.000 0.465 425 N N 4.134 122.839 118.700 0.008 0.000 2.442 425 N HA 0.162 4.902 4.740 -0.000 0.000 0.265 425 N C -2.220 173.250 175.510 -0.067 0.000 1.138 425 N CA -1.032 51.993 53.050 -0.042 0.000 0.956 425 N CB 0.630 39.098 38.487 -0.032 0.000 1.067 425 N HN 0.368 nan 8.380 nan 0.000 0.474 426 P HA 0.170 nan 4.420 nan 0.000 0.272 426 P C -2.659 174.616 177.300 -0.040 0.000 1.230 426 P CA -1.046 61.841 63.100 -0.355 0.000 0.788 426 P CB -0.043 31.099 31.700 -0.929 0.000 0.949 427 P HA 0.122 nan 4.420 nan 0.000 0.268 427 P C 1.110 178.548 177.300 0.230 0.000 1.205 427 P CA 0.302 63.514 63.100 0.187 0.000 0.771 427 P CB 0.082 31.953 31.700 0.285 0.000 0.858 428 E N 1.774 122.059 120.200 0.142 0.000 2.017 428 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 428 E C 1.014 177.748 176.600 0.222 0.000 0.997 428 E CA 1.985 58.465 56.400 0.132 0.000 0.804 428 E CB -1.148 28.596 29.700 0.074 0.000 0.757 428 E HN 0.691 nan 8.360 nan 0.000 0.448 429 T N -4.244 110.422 114.554 0.186 0.000 2.888 429 T HA 0.661 5.011 4.350 -0.000 0.000 0.288 429 T C 0.824 175.569 174.700 0.076 0.000 1.063 429 T CA -0.303 61.886 62.100 0.147 0.000 1.010 429 T CB 1.503 70.430 68.868 0.098 0.000 1.214 429 T HN 0.108 nan 8.240 nan 0.000 0.533 430 L N -0.350 120.834 121.223 -0.065 0.000 2.575 430 L HA 0.363 4.703 4.340 -0.000 0.000 0.228 430 L C 0.064 176.825 176.870 -0.182 0.000 1.075 430 L CA -0.293 54.432 54.840 -0.191 0.000 0.867 430 L CB -0.417 41.451 42.059 -0.318 0.000 1.097 430 L HN 0.830 nan 8.230 nan 0.000 0.485 431 N N 1.022 119.684 118.700 -0.063 0.000 2.681 431 N HA -0.158 4.582 4.740 -0.000 0.000 0.259 431 N C -0.771 174.692 175.510 -0.079 0.000 1.066 431 N CA 0.195 53.223 53.050 -0.037 0.000 0.717 431 N CB -1.198 37.302 38.487 0.021 0.000 0.885 431 N HN 0.196 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.173 121.223 -0.083 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 432 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502