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 3g3r_1_B DATA FIRST_RESID 193 DATA SEQUENCE NFVRQTTKYW VHPDNITELK LIILKHLPVL VFNTNXXFER EDSAITSIYF DATA SEQUENCE DNENLDLYYG RLRKDEGAEA HRLRWYGGMS TDTIFVERKT HREDWTGEKS DATA SEQUENCE VKARFALKER HVNDFLKGKY TVDQVFAKMR KEGKKPMNEI ENLEALASEI DATA SEQUENCE QYVMLKKKLR PVVRSFYNRT AFQLPGDARV RISLDTELTM VREDNFDGVD DATA SEQUENCE RTHKNWRRTD IGVDWPFKQL DDKDICRFPY AVLEVKLQTQ LGQEPPEWVR DATA SEQUENCE ELVGSHLVEP VPKFSKFIHG VATLLNDKVD SIPFWLP 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 193 N HA 0.000 nan 4.740 nan 0.000 0.220 193 N C 0.000 175.509 175.510 -0.001 0.000 1.280 193 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 193 N CB 0.000 38.487 38.487 0.001 0.000 1.341 194 F N 2.030 121.980 119.950 -0.001 0.000 2.403 194 F HA 0.755 5.267 4.527 -0.025 0.000 0.355 194 F C 0.170 175.968 175.800 -0.004 0.000 1.119 194 F CA -1.185 56.815 58.000 -0.001 0.000 1.007 194 F CB 0.571 39.572 39.000 0.002 0.000 1.194 194 F HN 0.306 nan 8.300 nan 0.000 0.443 195 V N 3.292 123.202 119.914 -0.006 0.000 2.470 195 V HA 0.599 4.704 4.120 -0.025 0.000 0.276 195 V C 0.428 176.516 176.094 -0.009 0.000 1.040 195 V CA -0.379 61.916 62.300 -0.009 0.000 1.008 195 V CB 0.380 32.196 31.823 -0.011 0.000 0.990 195 V HN 1.204 nan 8.190 nan 0.000 0.477 196 R N 4.152 124.647 120.500 -0.009 0.000 2.346 196 R HA 0.751 5.076 4.340 -0.025 0.000 0.311 196 R C -0.234 176.061 176.300 -0.009 0.000 0.983 196 R CA -0.642 55.454 56.100 -0.007 0.000 0.880 196 R CB 1.255 31.553 30.300 -0.004 0.000 1.100 196 R HN 0.972 nan 8.270 nan 0.000 0.453 197 Q N -0.013 119.782 119.800 -0.009 0.000 2.345 197 Q HA 0.649 4.974 4.340 -0.025 0.000 0.275 197 Q C -1.253 174.744 176.000 -0.006 0.000 1.063 197 Q CA -0.702 55.095 55.803 -0.011 0.000 0.819 197 Q CB 2.438 31.166 28.738 -0.016 0.000 1.356 197 Q HN 0.473 nan 8.270 nan 0.000 0.418 198 T N 2.464 117.014 114.554 -0.007 0.000 2.807 198 T HA 0.692 5.027 4.350 -0.025 0.000 0.279 198 T C -0.724 173.957 174.700 -0.033 0.000 0.993 198 T CA -0.489 61.609 62.100 -0.004 0.000 0.970 198 T CB 1.457 70.327 68.868 0.003 0.000 0.950 198 T HN 0.742 nan 8.240 nan 0.000 0.441 199 T N 0.666 115.194 114.554 -0.043 0.000 2.893 199 T HA 0.730 5.066 4.350 -0.025 0.000 0.291 199 T C -0.901 173.622 174.700 -0.296 0.000 1.028 199 T CA -1.119 60.873 62.100 -0.180 0.000 0.995 199 T CB 1.814 70.585 68.868 -0.161 0.000 1.051 199 T HN 0.424 nan 8.240 nan 0.000 0.470 200 K N 1.074 121.147 120.400 -0.545 0.000 2.328 200 K HA 0.702 5.007 4.320 -0.025 0.000 0.246 200 K C -1.590 174.528 176.600 -0.804 0.000 0.955 200 K CA -0.859 55.169 56.287 -0.432 0.000 0.817 200 K CB 1.950 34.337 32.500 -0.188 0.000 1.208 200 K HN 0.678 nan 8.250 nan 0.000 0.432 201 Y N -0.426 119.802 120.300 -0.120 0.000 2.571 201 Y HA 0.361 4.894 4.550 -0.028 0.000 0.341 201 Y C -0.982 174.896 175.900 -0.036 0.000 1.076 201 Y CA -1.104 56.912 58.100 -0.141 0.000 1.029 201 Y CB 1.221 39.635 38.460 -0.075 0.000 1.308 201 Y HN 0.427 nan 8.280 nan 0.000 0.461 202 W N 1.741 123.034 121.300 -0.011 0.000 2.449 202 W HA 0.697 5.340 4.660 -0.029 0.000 0.331 202 W C -1.015 175.483 176.519 -0.035 0.000 1.119 202 W CA -1.385 55.926 57.345 -0.055 0.000 1.240 202 W CB 1.439 30.864 29.460 -0.057 0.000 1.251 202 W HN 0.127 nan 8.180 nan 0.000 0.576 203 V N 3.398 123.423 119.914 0.186 0.000 2.443 203 V HA 0.122 4.228 4.120 -0.025 0.000 0.293 203 V C -0.309 175.803 176.094 0.030 0.000 1.021 203 V CA -1.089 61.267 62.300 0.094 0.000 0.848 203 V CB 0.792 32.656 31.823 0.068 0.000 0.998 203 V HN 0.343 nan 8.190 nan 0.000 0.424 204 H N 6.420 125.345 119.070 -0.241 0.000 3.001 204 H HA 0.106 4.647 4.556 -0.025 0.000 0.334 204 H C -1.591 173.719 175.328 -0.031 0.000 1.034 204 H CA -1.286 54.641 56.048 -0.201 0.000 1.420 204 H CB 0.374 30.028 29.762 -0.180 0.000 1.405 204 H HN 0.379 nan 8.280 nan 0.000 0.593 205 P HA -0.140 nan 4.420 nan 0.000 0.219 205 P C 0.546 177.895 177.300 0.082 0.000 1.146 205 P CA 1.227 64.381 63.100 0.090 0.000 0.808 205 P CB 0.403 32.154 31.700 0.085 0.000 0.779 206 D N -1.583 118.875 120.400 0.096 0.000 2.349 206 D HA 0.002 4.627 4.640 -0.025 0.000 0.224 206 D C 0.938 177.272 176.300 0.057 0.000 1.029 206 D CA 0.496 54.540 54.000 0.074 0.000 0.879 206 D CB -0.260 40.586 40.800 0.077 0.000 0.906 206 D HN 0.170 nan 8.370 nan 0.000 0.528 207 N N 0.114 118.846 118.700 0.053 0.000 2.205 207 N HA 0.143 4.869 4.740 -0.025 0.000 0.201 207 N C 1.825 177.339 175.510 0.006 0.000 1.128 207 N CA -0.160 52.898 53.050 0.014 0.000 0.867 207 N CB 0.847 39.319 38.487 -0.024 0.000 0.996 207 N HN 0.230 nan 8.380 nan 0.000 0.503 208 I N 1.082 121.669 120.570 0.029 0.000 2.163 208 I HA -0.295 3.860 4.170 -0.025 0.000 0.243 208 I C 2.509 178.640 176.117 0.023 0.000 1.085 208 I CA 1.590 62.908 61.300 0.030 0.000 1.347 208 I CB -0.518 37.510 38.000 0.047 0.000 1.044 208 I HN 0.222 nan 8.210 nan 0.000 0.408 209 T N -1.537 113.032 114.554 0.025 0.000 2.674 209 T HA -0.279 4.056 4.350 -0.025 0.000 0.265 209 T C 1.754 176.457 174.700 0.005 0.000 1.039 209 T CA 1.616 63.729 62.100 0.022 0.000 1.150 209 T CB -0.600 68.281 68.868 0.023 0.000 0.864 209 T HN 0.463 nan 8.240 nan 0.000 0.427 210 E N 0.505 120.703 120.200 -0.002 0.000 2.085 210 E HA -0.166 4.169 4.350 -0.025 0.000 0.194 210 E C 2.214 178.793 176.600 -0.036 0.000 0.994 210 E CA 1.272 57.663 56.400 -0.015 0.000 0.801 210 E CB -0.300 29.393 29.700 -0.012 0.000 0.743 210 E HN 0.466 nan 8.360 nan 0.000 0.453 211 L N 1.330 122.524 121.223 -0.047 0.000 2.017 211 L HA -0.180 4.145 4.340 -0.025 0.000 0.208 211 L C 2.091 178.912 176.870 -0.082 0.000 1.073 211 L CA 1.949 56.747 54.840 -0.070 0.000 0.745 211 L CB -0.255 41.760 42.059 -0.072 0.000 0.894 211 L HN -0.012 nan 8.230 nan 0.000 0.432 212 K N -0.768 119.599 120.400 -0.055 0.000 2.097 212 K HA -0.130 4.175 4.320 -0.025 0.000 0.206 212 K C 2.075 178.636 176.600 -0.065 0.000 1.049 212 K CA 1.558 57.807 56.287 -0.063 0.000 0.933 212 K CB -0.295 32.238 32.500 0.054 0.000 0.717 212 K HN 0.339 nan 8.250 nan 0.000 0.442 213 L N 0.669 121.869 121.223 -0.039 0.000 2.046 213 L HA -0.186 4.140 4.340 -0.025 0.000 0.208 213 L C 2.314 179.142 176.870 -0.071 0.000 1.077 213 L CA 1.139 55.954 54.840 -0.042 0.000 0.747 213 L CB -0.376 41.667 42.059 -0.028 0.000 0.896 213 L HN 0.169 nan 8.230 nan 0.000 0.432 214 I N -0.124 120.408 120.570 -0.063 0.000 2.179 214 I HA -0.333 3.822 4.170 -0.025 0.000 0.242 214 I C 2.410 178.483 176.117 -0.073 0.000 1.088 214 I CA 1.571 62.843 61.300 -0.046 0.000 1.357 214 I CB -0.183 37.814 38.000 -0.005 0.000 1.051 214 I HN 0.163 nan 8.210 nan 0.000 0.409 215 I N 0.357 120.852 120.570 -0.126 0.000 2.286 215 I HA -0.292 3.863 4.170 -0.025 0.000 0.248 215 I C 2.105 178.080 176.117 -0.238 0.000 1.115 215 I CA 1.360 62.528 61.300 -0.220 0.000 1.392 215 I CB -0.249 37.457 38.000 -0.489 0.000 1.065 215 I HN 0.203 nan 8.210 nan 0.000 0.418 216 L N 0.550 121.672 121.223 -0.168 0.000 2.633 216 L HA -0.125 4.201 4.340 -0.025 0.000 0.235 216 L C 1.770 178.536 176.870 -0.173 0.000 1.163 216 L CA 0.846 55.635 54.840 -0.085 0.000 0.859 216 L CB -0.438 41.613 42.059 -0.013 0.000 0.973 216 L HN 0.195 nan 8.230 nan 0.000 0.451 217 K N -1.414 118.801 120.400 -0.307 0.000 2.374 217 K HA 0.095 4.401 4.320 -0.025 0.000 0.196 217 K C 0.896 176.950 176.600 -0.911 0.000 1.023 217 K CA 0.250 56.214 56.287 -0.538 0.000 1.103 217 K CB 0.344 32.489 32.500 -0.590 0.000 0.848 217 K HN 0.412 nan 8.250 nan 0.000 0.528 218 H N -1.299 117.486 119.070 -0.475 0.000 3.329 218 H HA 0.233 4.773 4.556 -0.027 0.000 0.234 218 H C 0.030 175.205 175.328 -0.254 0.000 0.957 218 H CA 0.019 55.731 56.048 -0.561 0.000 1.066 218 H CB 1.131 30.065 29.762 -1.379 0.000 1.435 218 H HN -0.077 nan 8.280 nan 0.000 0.513 219 L N 2.991 124.191 121.223 -0.039 0.000 2.381 219 L HA 0.443 4.768 4.340 -0.025 0.000 0.268 219 L C -2.633 174.343 176.870 0.178 0.000 0.997 219 L CA -2.061 52.852 54.840 0.120 0.000 0.818 219 L CB 2.546 44.749 42.059 0.239 0.000 1.310 219 L HN -0.117 nan 8.230 nan 0.000 0.416 220 P HA 0.137 nan 4.420 nan 0.000 0.281 220 P C -0.566 176.838 177.300 0.173 0.000 1.249 220 P CA -0.364 62.822 63.100 0.143 0.000 0.810 220 P CB 1.545 33.287 31.700 0.071 0.000 1.008 221 V N 3.762 123.724 119.914 0.080 0.000 2.686 221 V HA 0.167 4.273 4.120 -0.025 0.000 0.295 221 V C -0.240 175.775 176.094 -0.132 0.000 1.055 221 V CA -0.358 61.825 62.300 -0.196 0.000 1.050 221 V CB -0.143 31.565 31.823 -0.192 0.000 0.984 221 V HN 0.266 nan 8.190 nan 0.000 0.482 222 L N 7.287 128.400 121.223 -0.183 0.000 2.289 222 L HA 0.563 4.889 4.340 -0.025 0.000 0.285 222 L C -0.430 176.426 176.870 -0.024 0.000 1.049 222 L CA -0.742 54.059 54.840 -0.065 0.000 0.804 222 L CB 1.648 43.683 42.059 -0.039 0.000 1.195 222 L HN 0.632 nan 8.230 nan 0.000 0.428 223 V N 0.510 120.437 119.914 0.022 0.000 2.409 223 V HA 0.413 4.519 4.120 -0.025 0.000 0.291 223 V C -0.490 175.668 176.094 0.106 0.000 1.020 223 V CA -0.774 61.570 62.300 0.073 0.000 0.848 223 V CB 1.277 33.133 31.823 0.056 0.000 0.990 223 V HN 0.539 nan 8.190 nan 0.000 0.430 224 F N 4.750 124.709 119.950 0.016 0.000 2.506 224 F HA 0.425 4.910 4.527 -0.070 0.000 0.371 224 F C 0.725 176.540 175.800 0.024 0.000 1.078 224 F CA -0.164 57.840 58.000 0.007 0.000 1.195 224 F CB 0.459 39.457 39.000 -0.004 0.000 1.099 224 F HN 0.750 nan 8.300 nan 0.000 0.548 225 N N 4.315 122.609 118.700 -0.678 0.000 2.429 225 N HA -0.048 4.677 4.740 -0.025 0.000 0.271 225 N C 0.490 175.597 175.510 -0.671 0.000 1.272 225 N CA 0.459 53.193 53.050 -0.526 0.000 0.921 225 N CB 0.659 38.933 38.487 -0.355 0.000 1.128 225 N HN 0.778 nan 8.380 nan 0.000 0.481 226 T N 1.562 115.932 114.554 -0.307 0.000 3.176 226 T HA 0.164 4.499 4.350 -0.025 0.000 0.263 226 T C 0.963 175.617 174.700 -0.077 0.000 1.021 226 T CA 0.352 62.357 62.100 -0.158 0.000 0.905 226 T CB -1.094 67.773 68.868 -0.001 0.000 1.057 226 T HN 0.691 nan 8.240 nan 0.000 0.558 231 E N 4.189 123.847 120.200 -0.904 0.000 2.336 231 E HA 0.351 4.686 4.350 -0.025 0.000 0.267 231 E C -0.107 175.948 176.600 -0.907 0.000 0.906 231 E CA -1.137 54.879 56.400 -0.641 0.000 0.781 231 E CB 2.486 32.041 29.700 -0.243 0.000 1.261 231 E HN 0.752 nan 8.360 nan 0.000 0.436 232 R N 1.135 121.435 120.500 -0.333 0.000 2.241 232 R HA -0.139 4.186 4.340 -0.025 0.000 0.224 232 R C 0.942 177.193 176.300 -0.082 0.000 1.101 232 R CA 1.518 57.549 56.100 -0.114 0.000 0.995 232 R CB 0.194 30.523 30.300 0.048 0.000 0.870 232 R HN 0.523 nan 8.270 nan 0.000 0.463 233 E N -0.369 119.771 120.200 -0.100 0.000 2.442 233 E HA -0.068 4.267 4.350 -0.025 0.000 0.195 233 E C 0.718 177.310 176.600 -0.014 0.000 1.030 233 E CA 0.213 56.615 56.400 0.003 0.000 0.869 233 E CB 0.298 30.023 29.700 0.043 0.000 0.857 233 E HN 0.365 nan 8.360 nan 0.000 0.505 234 D N 0.601 120.930 120.400 -0.119 0.000 2.218 234 D HA -0.115 4.510 4.640 -0.025 0.000 0.204 234 D C 1.871 178.172 176.300 0.003 0.000 0.976 234 D CA 1.189 55.158 54.000 -0.051 0.000 0.853 234 D CB -0.075 40.657 40.800 -0.113 0.000 0.939 234 D HN 0.141 nan 8.370 nan 0.000 0.481 235 S N -0.486 115.210 115.700 -0.006 0.000 2.575 235 S HA 0.346 4.801 4.470 -0.025 0.000 0.215 235 S C 0.925 175.469 174.600 -0.093 0.000 0.966 235 S CA -0.402 57.795 58.200 -0.005 0.000 0.911 235 S CB 0.182 63.398 63.200 0.027 0.000 0.780 235 S HN 0.190 nan 8.310 nan 0.000 0.514 236 A N 1.925 124.697 122.820 -0.081 0.000 2.440 236 A HA 0.650 4.955 4.320 -0.025 0.000 0.251 236 A C -0.047 177.304 177.584 -0.388 0.000 1.089 236 A CA -0.328 51.592 52.037 -0.195 0.000 0.779 236 A CB -0.053 19.009 19.000 0.104 0.000 1.022 236 A HN 0.583 nan 8.150 nan 0.000 0.492 237 I N 2.126 122.230 120.570 -0.775 0.000 2.499 237 I HA 0.336 4.491 4.170 -0.025 0.000 0.288 237 I C -0.537 174.990 176.117 -0.983 0.000 1.048 237 I CA -0.240 60.486 61.300 -0.956 0.000 1.062 237 I CB 2.457 39.782 38.000 -1.126 0.000 1.238 237 I HN 0.561 nan 8.210 nan 0.000 0.426 238 T N 3.739 117.705 114.554 -0.981 0.000 2.848 238 T HA 0.482 4.817 4.350 -0.025 0.000 0.285 238 T C -0.485 173.795 174.700 -0.700 0.000 0.995 238 T CA -0.622 60.956 62.100 -0.871 0.000 0.970 238 T CB 1.763 69.793 68.868 -1.396 0.000 0.976 238 T HN 0.478 nan 8.240 nan 0.000 0.441 239 S N 2.890 118.395 115.700 -0.324 0.000 2.594 239 S HA 0.525 4.980 4.470 -0.025 0.000 0.296 239 S C -0.504 174.081 174.600 -0.025 0.000 1.124 239 S CA -0.834 57.252 58.200 -0.190 0.000 1.011 239 S CB 0.850 63.876 63.200 -0.291 0.000 1.016 239 S HN 0.524 nan 8.310 nan 0.000 0.485 240 I N 3.586 124.239 120.570 0.138 0.000 2.291 240 I HA 0.269 4.424 4.170 -0.025 0.000 0.290 240 I C -0.668 175.585 176.117 0.228 0.000 1.050 240 I CA -0.532 60.925 61.300 0.261 0.000 1.245 240 I CB -0.477 37.831 38.000 0.512 0.000 1.405 240 I HN 0.611 nan 8.210 nan 0.000 0.478 241 Y N 5.894 126.310 120.300 0.194 0.000 2.319 241 Y HA 0.334 4.869 4.550 -0.025 0.000 0.328 241 Y C 0.166 176.167 175.900 0.168 0.000 1.133 241 Y CA 0.219 58.390 58.100 0.118 0.000 1.265 241 Y CB 0.934 39.336 38.460 -0.097 0.000 1.218 241 Y HN 0.336 nan 8.280 nan 0.000 0.508 242 F N 2.023 122.049 119.950 0.128 0.000 2.458 242 F HA 0.410 4.921 4.527 -0.026 0.000 0.330 242 F C 0.097 176.009 175.800 0.185 0.000 1.082 242 F CA -0.336 57.755 58.000 0.151 0.000 0.995 242 F CB 1.492 40.563 39.000 0.118 0.000 1.170 242 F HN 0.491 nan 8.300 nan 0.000 0.478 243 D N 0.407 121.009 120.400 0.336 0.000 2.713 243 D HA 0.199 4.824 4.640 -0.025 0.000 0.306 243 D C -1.589 174.902 176.300 0.319 0.000 1.299 243 D CA -0.467 53.745 54.000 0.353 0.000 0.823 243 D CB 1.498 42.563 40.800 0.441 0.000 1.353 243 D HN 0.489 nan 8.370 nan 0.000 0.447 244 N N -0.681 118.183 118.700 0.272 0.000 2.563 244 N HA 0.265 4.990 4.740 -0.025 0.000 0.288 244 N C 0.630 176.187 175.510 0.079 0.000 1.246 244 N CA -0.470 52.707 53.050 0.212 0.000 0.946 244 N CB 0.511 39.075 38.487 0.129 0.000 1.213 244 N HN 0.426 nan 8.380 nan 0.000 0.578 245 E N -1.064 119.072 120.200 -0.107 0.000 2.204 245 E HA -0.113 4.222 4.350 -0.025 0.000 0.195 245 E C 0.401 176.739 176.600 -0.437 0.000 0.990 245 E CA 0.943 56.961 56.400 -0.636 0.000 0.821 245 E CB -0.053 29.422 29.700 -0.375 0.000 0.750 245 E HN 0.427 nan 8.360 nan 0.000 0.477 246 N N 0.156 118.769 118.700 -0.144 0.000 2.467 246 N HA -0.004 4.721 4.740 -0.025 0.000 0.184 246 N C 0.136 175.711 175.510 0.109 0.000 1.106 246 N CA 0.408 53.439 53.050 -0.031 0.000 0.892 246 N CB 0.249 38.744 38.487 0.014 0.000 0.969 246 N HN 0.167 nan 8.380 nan 0.000 0.454 247 L N 0.655 121.935 121.223 0.096 0.000 3.717 247 L HA -0.253 4.072 4.340 -0.025 0.000 0.414 247 L C 0.327 177.413 176.870 0.362 0.000 1.228 247 L CA -0.157 54.810 54.840 0.213 0.000 0.918 247 L CB -1.187 40.930 42.059 0.097 0.000 1.865 247 L HN 0.046 nan 8.230 nan 0.000 0.922 248 D N 0.336 120.914 120.400 0.296 0.000 2.133 248 D HA -0.159 4.466 4.640 -0.025 0.000 0.195 248 D C 2.009 178.498 176.300 0.315 0.000 0.997 248 D CA 1.629 55.804 54.000 0.292 0.000 0.840 248 D CB 0.068 40.986 40.800 0.198 0.000 0.947 248 D HN 0.560 nan 8.370 nan 0.000 0.452 249 L N -0.498 120.932 121.223 0.345 0.000 2.109 249 L HA -0.145 4.180 4.340 -0.025 0.000 0.207 249 L C 2.443 179.561 176.870 0.413 0.000 1.086 249 L CA 0.675 55.747 54.840 0.386 0.000 0.760 249 L CB -0.561 41.758 42.059 0.434 0.000 0.910 249 L HN 0.050 nan 8.230 nan 0.000 0.437 250 Y N 0.380 120.827 120.300 0.245 0.000 2.097 250 Y HA -0.346 4.189 4.550 -0.026 0.000 0.282 250 Y C 2.492 178.270 175.900 -0.203 0.000 1.152 250 Y CA 1.748 59.741 58.100 -0.179 0.000 1.136 250 Y CB -0.556 37.633 38.460 -0.451 0.000 0.975 250 Y HN 0.009 nan 8.280 nan 0.000 0.498 251 Y N -0.076 120.217 120.300 -0.012 0.000 2.242 251 Y HA -0.031 4.505 4.550 -0.024 0.000 0.291 251 Y C 2.720 178.555 175.900 -0.108 0.000 1.137 251 Y CA 1.284 59.313 58.100 -0.118 0.000 1.181 251 Y CB -1.048 37.438 38.460 0.043 0.000 0.989 251 Y HN 0.222 nan 8.280 nan 0.000 0.527 252 G N -0.117 108.763 108.800 0.133 0.000 2.418 252 G HA2 -0.199 3.747 3.960 -0.025 0.000 0.217 252 G HA3 -0.199 3.747 3.960 -0.025 0.000 0.217 252 G C 1.847 176.756 174.900 0.015 0.000 1.158 252 G CA 0.625 45.783 45.100 0.097 0.000 0.771 252 G HN 0.154 nan 8.290 nan 0.000 0.545 253 R N -0.304 120.192 120.500 -0.007 0.000 2.090 253 R HA 0.094 4.420 4.340 -0.025 0.000 0.228 253 R C 2.430 178.625 176.300 -0.175 0.000 1.110 253 R CA 0.542 56.612 56.100 -0.049 0.000 0.973 253 R CB -1.106 29.237 30.300 0.072 0.000 0.869 253 R HN 0.439 nan 8.270 nan 0.000 0.440 254 L N 1.381 122.409 121.223 -0.325 0.000 2.046 254 L HA -0.109 4.216 4.340 -0.025 0.000 0.208 254 L C 2.013 178.781 176.870 -0.171 0.000 1.077 254 L CA 1.812 56.440 54.840 -0.353 0.000 0.747 254 L CB -0.219 41.479 42.059 -0.602 0.000 0.896 254 L HN -0.033 nan 8.230 nan 0.000 0.432 255 R N -0.347 120.087 120.500 -0.111 0.000 2.240 255 R HA 0.044 4.369 4.340 -0.025 0.000 0.203 255 R C 0.220 176.468 176.300 -0.086 0.000 1.011 255 R CA 0.262 56.329 56.100 -0.055 0.000 1.007 255 R CB -0.029 30.271 30.300 0.000 0.000 0.911 255 R HN 0.238 nan 8.270 nan 0.000 0.468 256 K N 1.884 122.186 120.400 -0.164 0.000 3.150 256 K HA -0.122 4.183 4.320 -0.025 0.000 0.267 256 K C -1.162 175.350 176.600 -0.147 0.000 1.028 256 K CA 0.462 56.527 56.287 -0.370 0.000 0.753 256 K CB -1.069 31.085 32.500 -0.577 0.000 1.288 256 K HN 0.242 nan 8.250 nan 0.000 0.473 257 D N 1.908 122.311 120.400 0.005 0.000 2.525 257 D HA -0.057 4.568 4.640 -0.025 0.000 0.235 257 D C 0.714 177.138 176.300 0.207 0.000 1.137 257 D CA 0.427 54.497 54.000 0.116 0.000 0.868 257 D CB 0.634 41.500 40.800 0.111 0.000 1.180 257 D HN 0.200 nan 8.370 nan 0.000 0.465 258 E N 0.699 121.032 120.200 0.222 0.000 2.652 258 E HA 0.118 4.453 4.350 -0.025 0.000 0.255 258 E C 1.162 177.835 176.600 0.122 0.000 0.952 258 E CA 0.951 57.435 56.400 0.139 0.000 0.947 258 E CB -0.227 29.554 29.700 0.134 0.000 0.912 258 E HN 0.630 nan 8.360 nan 0.000 0.489 259 G N 2.669 111.515 108.800 0.077 0.000 2.179 259 G HA2 -0.287 3.658 3.960 -0.025 0.000 0.260 259 G HA3 -0.287 3.658 3.960 -0.025 0.000 0.260 259 G C 0.423 175.395 174.900 0.121 0.000 0.977 259 G CA 0.236 45.381 45.100 0.075 0.000 0.641 259 G HN 1.153 nan 8.290 nan 0.000 0.533 260 A N 0.364 123.281 122.820 0.162 0.000 2.545 260 A HA 0.505 4.810 4.320 -0.025 0.000 0.253 260 A C 0.548 178.217 177.584 0.142 0.000 1.074 260 A CA 0.782 52.909 52.037 0.150 0.000 0.760 260 A CB 0.102 19.173 19.000 0.119 0.000 1.005 260 A HN 0.582 nan 8.150 nan 0.000 0.506 261 E N 0.845 121.132 120.200 0.145 0.000 2.248 261 E HA 0.605 4.940 4.350 -0.025 0.000 0.272 261 E C -0.170 176.493 176.600 0.104 0.000 1.008 261 E CA -0.471 55.979 56.400 0.084 0.000 0.856 261 E CB 1.809 31.562 29.700 0.088 0.000 1.120 261 E HN 0.771 nan 8.360 nan 0.000 0.397 262 A N 2.676 125.484 122.820 -0.019 0.000 2.386 262 A HA 0.515 4.821 4.320 -0.025 0.000 0.311 262 A C -1.251 176.227 177.584 -0.176 0.000 1.068 262 A CA -0.652 51.381 52.037 -0.006 0.000 0.743 262 A CB 1.011 20.046 19.000 0.059 0.000 1.258 262 A HN 0.633 nan 8.150 nan 0.000 0.429 263 H N 1.922 120.996 119.070 0.007 0.000 2.609 263 H HA 0.539 5.081 4.556 -0.024 0.000 0.344 263 H C -0.490 174.804 175.328 -0.056 0.000 1.040 263 H CA -0.412 55.631 56.048 -0.008 0.000 1.216 263 H CB 1.829 31.602 29.762 0.018 0.000 1.529 263 H HN 0.871 nan 8.280 nan 0.000 0.519 264 R N 2.270 122.725 120.500 -0.076 0.000 2.698 264 R HA 0.471 4.797 4.340 -0.025 0.000 0.275 264 R C -1.889 174.341 176.300 -0.116 0.000 1.001 264 R CA -1.082 54.897 56.100 -0.201 0.000 0.896 264 R CB 1.389 31.235 30.300 -0.757 0.000 1.218 264 R HN 0.136 nan 8.270 nan 0.000 0.462 265 L N 2.430 123.664 121.223 0.017 0.000 2.296 265 L HA 0.558 4.883 4.340 -0.025 0.000 0.286 265 L C -0.015 176.947 176.870 0.155 0.000 1.023 265 L CA -0.281 54.564 54.840 0.009 0.000 0.812 265 L CB 1.396 43.434 42.059 -0.035 0.000 1.223 265 L HN 0.690 nan 8.230 nan 0.000 0.421 266 R N 3.041 123.610 120.500 0.115 0.000 2.621 266 R HA 0.660 4.985 4.340 -0.025 0.000 0.292 266 R C -1.816 174.659 176.300 0.291 0.000 0.969 266 R CA -0.701 55.455 56.100 0.093 0.000 0.887 266 R CB 1.707 31.962 30.300 -0.076 0.000 1.180 266 R HN 0.677 nan 8.270 nan 0.000 0.450 267 W N 3.159 124.459 121.300 -0.001 0.000 2.950 267 W HA 0.517 5.162 4.660 -0.025 0.000 0.340 267 W C -1.997 174.456 176.519 -0.110 0.000 1.139 267 W CA -1.179 56.206 57.345 0.066 0.000 1.188 267 W CB 0.695 30.234 29.460 0.132 0.000 1.426 267 W HN 0.344 nan 8.180 nan 0.000 0.531 268 Y N 3.019 123.436 120.300 0.195 0.000 2.342 268 Y HA 0.606 5.176 4.550 0.032 0.000 0.334 268 Y C 1.149 177.117 175.900 0.113 0.000 1.067 268 Y CA 0.492 58.594 58.100 0.003 0.000 1.128 268 Y CB 1.677 40.106 38.460 -0.051 0.000 1.200 268 Y HN 1.131 nan 8.280 nan 0.000 0.464 269 G N 1.182 110.076 108.800 0.157 0.000 2.542 269 G HA2 -0.005 3.941 3.960 -0.025 0.000 0.235 269 G HA3 -0.005 3.941 3.960 -0.025 0.000 0.235 269 G C 0.186 175.276 174.900 0.317 0.000 1.286 269 G CA -0.587 44.628 45.100 0.190 0.000 0.904 269 G HN 1.074 nan 8.290 nan 0.000 0.577 270 G N -2.007 106.956 108.800 0.272 0.000 2.543 270 G HA2 0.555 4.500 3.960 -0.025 0.000 0.290 270 G HA3 0.555 4.500 3.960 -0.025 0.000 0.290 270 G C 1.209 176.277 174.900 0.280 0.000 1.310 270 G CA 0.246 45.514 45.100 0.280 0.000 1.025 270 G HN 0.609 nan 8.290 nan 0.000 0.502 271 M N 0.822 120.522 119.600 0.167 0.000 2.630 271 M HA -0.013 4.452 4.480 -0.025 0.000 0.254 271 M C 2.419 178.687 176.300 -0.054 0.000 1.092 271 M CA 0.755 56.057 55.300 0.004 0.000 1.087 271 M CB -0.901 31.695 32.600 -0.007 0.000 1.453 271 M HN 0.584 nan 8.290 nan 0.000 0.509 272 S N -1.551 114.155 115.700 0.009 0.000 2.527 272 S HA 0.019 4.474 4.470 -0.025 0.000 0.222 272 S C 0.897 175.495 174.600 -0.003 0.000 0.985 272 S CA -0.097 58.101 58.200 -0.004 0.000 0.921 272 S CB -0.707 62.505 63.200 0.019 0.000 0.772 272 S HN 0.367 nan 8.310 nan 0.000 0.529 273 T N 3.138 117.707 114.554 0.025 0.000 2.867 273 T HA 0.114 4.449 4.350 -0.025 0.000 0.297 273 T C 0.390 175.066 174.700 -0.040 0.000 0.989 273 T CA 0.393 62.523 62.100 0.049 0.000 1.159 273 T CB 0.962 69.951 68.868 0.201 0.000 0.928 273 T HN 0.362 nan 8.240 nan 0.000 0.538 274 D N 1.905 122.284 120.400 -0.034 0.000 2.392 274 D HA 0.042 4.667 4.640 -0.025 0.000 0.206 274 D C 0.326 176.561 176.300 -0.108 0.000 1.046 274 D CA 0.245 54.201 54.000 -0.074 0.000 0.865 274 D CB 0.503 41.265 40.800 -0.064 0.000 0.969 274 D HN 0.428 nan 8.370 nan 0.000 0.509 275 T N 2.030 116.519 114.554 -0.108 0.000 2.729 275 T HA 0.299 4.635 4.350 -0.025 0.000 0.296 275 T C -0.053 174.456 174.700 -0.317 0.000 0.928 275 T CA -0.376 61.573 62.100 -0.251 0.000 1.045 275 T CB 0.791 69.487 68.868 -0.288 0.000 0.902 275 T HN -0.018 nan 8.240 nan 0.000 0.500 276 I N 3.913 124.233 120.570 -0.417 0.000 2.377 276 I HA 0.397 4.552 4.170 -0.025 0.000 0.293 276 I C -0.375 175.394 176.117 -0.580 0.000 0.987 276 I CA -1.074 60.005 61.300 -0.369 0.000 1.185 276 I CB 1.052 38.795 38.000 -0.429 0.000 1.341 276 I HN 0.502 nan 8.210 nan 0.000 0.455 277 F N 4.968 124.841 119.950 -0.127 0.000 2.405 277 F HA 0.317 4.842 4.527 -0.004 0.000 0.355 277 F C 0.499 176.106 175.800 -0.322 0.000 1.121 277 F CA -0.675 57.202 58.000 -0.205 0.000 1.112 277 F CB 1.275 40.247 39.000 -0.047 0.000 1.126 277 F HN 0.050 nan 8.300 nan 0.000 0.481 278 V N 4.394 124.057 119.914 -0.419 0.000 2.353 278 V HA 0.231 4.337 4.120 -0.025 0.000 0.264 278 V C -0.077 175.893 176.094 -0.207 0.000 1.049 278 V CA -0.583 61.441 62.300 -0.459 0.000 0.896 278 V CB 0.318 31.593 31.823 -0.914 0.000 1.025 278 V HN 0.687 nan 8.190 nan 0.000 0.475 279 E N 4.749 124.895 120.200 -0.089 0.000 2.212 279 E HA 0.666 5.001 4.350 -0.025 0.000 0.268 279 E C -0.566 176.007 176.600 -0.046 0.000 0.902 279 E CA -0.927 55.451 56.400 -0.036 0.000 0.779 279 E CB 2.950 32.621 29.700 -0.049 0.000 1.172 279 E HN 0.498 nan 8.360 nan 0.000 0.409 280 R N 2.265 122.736 120.500 -0.048 0.000 2.538 280 R HA 0.308 4.633 4.340 -0.025 0.000 0.292 280 R C -1.267 174.972 176.300 -0.101 0.000 1.008 280 R CA -0.610 55.391 56.100 -0.164 0.000 0.896 280 R CB 1.277 31.482 30.300 -0.158 0.000 1.187 280 R HN 0.392 nan 8.270 nan 0.000 0.440 281 K N 1.910 122.245 120.400 -0.109 0.000 2.182 281 K HA 0.399 4.704 4.320 -0.025 0.000 0.262 281 K C -1.065 175.521 176.600 -0.022 0.000 0.957 281 K CA -0.610 55.659 56.287 -0.029 0.000 0.842 281 K CB 2.388 34.903 32.500 0.024 0.000 1.099 281 K HN 0.413 nan 8.250 nan 0.000 0.438 282 T N 1.610 116.168 114.554 0.007 0.000 2.840 282 T HA 0.131 4.466 4.350 -0.025 0.000 0.287 282 T C -1.238 173.488 174.700 0.044 0.000 0.991 282 T CA -0.676 61.440 62.100 0.026 0.000 0.964 282 T CB 0.498 69.367 68.868 0.003 0.000 0.954 282 T HN 0.543 nan 8.240 nan 0.000 0.438 283 H N 3.392 122.453 119.070 -0.015 0.000 2.580 283 H HA 0.565 5.105 4.556 -0.026 0.000 0.322 283 H C -0.212 175.071 175.328 -0.074 0.000 1.082 283 H CA -0.474 55.554 56.048 -0.033 0.000 1.383 283 H CB 0.546 30.299 29.762 -0.015 0.000 1.450 283 H HN 0.196 nan 8.280 nan 0.000 0.505 284 R N 3.937 123.977 120.500 -0.766 0.000 2.599 284 R HA 0.250 4.575 4.340 -0.025 0.000 0.295 284 R C -0.385 175.348 176.300 -0.944 0.000 0.963 284 R CA -0.975 54.719 56.100 -0.677 0.000 0.883 284 R CB 1.396 31.462 30.300 -0.390 0.000 1.171 284 R HN 0.758 nan 8.270 nan 0.000 0.450 285 E N 1.316 121.004 120.200 -0.854 0.000 2.366 285 E HA 0.064 4.400 4.350 -0.025 0.000 0.266 285 E C 1.076 177.247 176.600 -0.716 0.000 1.051 285 E CA 0.595 56.505 56.400 -0.816 0.000 0.884 285 E CB 0.670 29.605 29.700 -1.275 0.000 1.006 285 E HN 0.731 nan 8.360 nan 0.000 0.417 286 D N 3.761 123.922 120.400 -0.399 0.000 2.149 286 D HA -0.201 4.424 4.640 -0.025 0.000 0.194 286 D C 1.496 177.717 176.300 -0.132 0.000 1.001 286 D CA 1.996 55.880 54.000 -0.193 0.000 0.849 286 D CB -0.888 39.886 40.800 -0.042 0.000 0.939 286 D HN 0.751 nan 8.370 nan 0.000 0.449 287 W N 1.071 122.363 121.300 -0.013 0.000 2.721 287 W HA -0.019 4.628 4.660 -0.022 0.000 0.245 287 W C 1.652 178.163 176.519 -0.013 0.000 1.276 287 W CA 1.388 58.727 57.345 -0.008 0.000 1.342 287 W CB -1.211 28.249 29.460 0.000 0.000 1.135 287 W HN 0.360 nan 8.180 nan 0.000 0.654 288 T N -2.478 111.982 114.554 -0.157 0.000 3.067 288 T HA 0.259 4.594 4.350 -0.025 0.000 0.261 288 T C 1.828 176.514 174.700 -0.022 0.000 1.110 288 T CA 0.867 62.915 62.100 -0.087 0.000 1.113 288 T CB -0.524 68.146 68.868 -0.330 0.000 0.917 288 T HN 0.409 nan 8.240 nan 0.000 0.499 289 G N 1.088 109.866 108.800 -0.037 0.000 2.148 289 G HA2 -0.195 3.751 3.960 -0.025 0.000 0.254 289 G HA3 -0.195 3.751 3.960 -0.025 0.000 0.254 289 G C -0.219 174.648 174.900 -0.055 0.000 0.981 289 G CA 0.276 45.362 45.100 -0.024 0.000 0.670 289 G HN 0.632 nan 8.290 nan 0.000 0.528 290 E N -0.410 119.728 120.200 -0.103 0.000 2.320 290 E HA 0.586 4.921 4.350 -0.025 0.000 0.264 290 E C -0.216 176.303 176.600 -0.135 0.000 0.923 290 E CA -0.907 55.430 56.400 -0.105 0.000 0.796 290 E CB 1.427 31.060 29.700 -0.111 0.000 1.262 290 E HN 0.068 nan 8.360 nan 0.000 0.428 291 K N 0.566 120.902 120.400 -0.107 0.000 2.118 291 K HA 0.416 4.721 4.320 -0.025 0.000 0.254 291 K C -0.042 176.485 176.600 -0.121 0.000 0.961 291 K CA -0.594 55.629 56.287 -0.107 0.000 0.876 291 K CB 1.537 33.998 32.500 -0.066 0.000 1.077 291 K HN 0.355 nan 8.250 nan 0.000 0.440 292 S N 0.452 116.074 115.700 -0.129 0.000 2.573 292 S HA 0.187 4.643 4.470 -0.025 0.000 0.277 292 S C -0.009 174.563 174.600 -0.047 0.000 1.346 292 S CA -0.496 57.645 58.200 -0.098 0.000 1.034 292 S CB 0.542 63.710 63.200 -0.052 0.000 0.879 292 S HN 0.287 nan 8.310 nan 0.000 0.528 293 V N 2.308 122.205 119.914 -0.028 0.000 2.888 293 V HA 0.506 4.611 4.120 -0.025 0.000 0.309 293 V C -0.403 175.689 176.094 -0.003 0.000 1.114 293 V CA -0.836 61.454 62.300 -0.016 0.000 0.940 293 V CB 2.239 34.050 31.823 -0.021 0.000 1.021 293 V HN 0.798 nan 8.190 nan 0.000 0.426 294 K N 2.655 123.055 120.400 0.000 0.000 2.345 294 K HA 0.889 5.195 4.320 -0.025 0.000 0.255 294 K C -0.874 175.731 176.600 0.007 0.000 0.934 294 K CA -0.295 55.993 56.287 0.003 0.000 0.801 294 K CB 1.939 34.443 32.500 0.007 0.000 1.137 294 K HN 0.960 nan 8.250 nan 0.000 0.424 295 A N 3.657 126.487 122.820 0.017 0.000 2.556 295 A HA 0.813 5.118 4.320 -0.025 0.000 0.294 295 A C -1.466 176.160 177.584 0.069 0.000 1.091 295 A CA -0.989 51.074 52.037 0.044 0.000 0.704 295 A CB 1.426 20.460 19.000 0.057 0.000 1.300 295 A HN 0.943 nan 8.150 nan 0.000 0.406 296 R N -0.450 120.118 120.500 0.113 0.000 2.716 296 R HA 0.776 5.102 4.340 -0.025 0.000 0.271 296 R C -1.660 174.811 176.300 0.284 0.000 1.028 296 R CA -0.670 55.517 56.100 0.146 0.000 0.883 296 R CB 1.066 31.411 30.300 0.076 0.000 1.250 296 R HN 1.223 nan 8.270 nan 0.000 0.465 297 F N -0.882 119.151 119.950 0.138 0.000 2.613 297 F HA 0.904 5.417 4.527 -0.023 0.000 0.314 297 F C -1.224 174.632 175.800 0.094 0.000 1.075 297 F CA -1.204 56.885 58.000 0.149 0.000 0.945 297 F CB 1.763 40.867 39.000 0.173 0.000 1.310 297 F HN 0.792 nan 8.300 nan 0.000 0.467 298 A N 2.468 125.331 122.820 0.071 0.000 2.310 298 A HA 0.773 5.078 4.320 -0.025 0.000 0.299 298 A C -1.616 175.792 177.584 -0.293 0.000 1.147 298 A CA -0.608 51.266 52.037 -0.271 0.000 0.818 298 A CB 1.142 20.013 19.000 -0.215 0.000 1.096 298 A HN 0.866 nan 8.150 nan 0.000 0.495 299 L N 1.511 122.472 121.223 -0.437 0.000 2.431 299 L HA 0.427 4.752 4.340 -0.025 0.000 0.266 299 L C -0.268 176.451 176.870 -0.253 0.000 0.978 299 L CA -0.290 54.367 54.840 -0.306 0.000 0.822 299 L CB 1.956 43.767 42.059 -0.413 0.000 1.310 299 L HN 0.778 nan 8.230 nan 0.000 0.409 300 K N 2.695 123.032 120.400 -0.106 0.000 2.355 300 K HA 0.074 4.379 4.320 -0.025 0.000 0.270 300 K C 0.761 177.265 176.600 -0.160 0.000 1.003 300 K CA -0.257 55.964 56.287 -0.111 0.000 0.957 300 K CB 0.740 33.215 32.500 -0.041 0.000 0.939 300 K HN 0.576 nan 8.250 nan 0.000 0.482 301 E N 3.389 123.492 120.200 -0.162 0.000 2.118 301 E HA -0.223 4.112 4.350 -0.025 0.000 0.195 301 E C 1.658 178.193 176.600 -0.109 0.000 0.992 301 E CA 1.504 57.832 56.400 -0.119 0.000 0.804 301 E CB 0.153 29.835 29.700 -0.030 0.000 0.741 301 E HN 0.589 nan 8.360 nan 0.000 0.458 302 R N -0.671 119.705 120.500 -0.206 0.000 2.293 302 R HA -0.097 4.229 4.340 -0.025 0.000 0.219 302 R C 1.252 177.334 176.300 -0.363 0.000 1.091 302 R CA 1.210 57.144 56.100 -0.276 0.000 1.004 302 R CB -0.440 29.636 30.300 -0.373 0.000 0.865 302 R HN 0.214 nan 8.270 nan 0.000 0.469 303 H N -0.082 118.865 119.070 -0.206 0.000 2.586 303 H HA 0.182 4.723 4.556 -0.026 0.000 0.273 303 H C 1.874 177.125 175.328 -0.128 0.000 0.997 303 H CA 0.103 55.972 56.048 -0.298 0.000 1.177 303 H CB 0.683 30.169 29.762 -0.459 0.000 1.471 303 H HN 0.007 nan 8.280 nan 0.000 0.538 304 V N 1.418 121.296 119.914 -0.060 0.000 2.270 304 V HA -0.240 3.865 4.120 -0.025 0.000 0.245 304 V C 2.068 178.188 176.094 0.043 0.000 1.043 304 V CA 1.551 63.762 62.300 -0.148 0.000 1.014 304 V CB -0.179 31.227 31.823 -0.696 0.000 0.645 304 V HN 0.412 nan 8.190 nan 0.000 0.447 305 N N 0.540 119.316 118.700 0.126 0.000 2.061 305 N HA -0.186 4.539 4.740 -0.025 0.000 0.193 305 N C 1.550 177.148 175.510 0.147 0.000 1.030 305 N CA 1.829 54.988 53.050 0.182 0.000 0.856 305 N CB -0.582 38.018 38.487 0.188 0.000 1.023 305 N HN 0.482 nan 8.380 nan 0.000 0.424 306 D N 0.049 120.531 120.400 0.137 0.000 2.144 306 D HA -0.125 4.500 4.640 -0.025 0.000 0.199 306 D C 1.754 178.189 176.300 0.225 0.000 0.984 306 D CA 0.445 54.538 54.000 0.156 0.000 0.834 306 D CB -0.419 40.462 40.800 0.135 0.000 0.955 306 D HN 0.229 nan 8.370 nan 0.000 0.465 307 F N 1.503 121.548 119.950 0.159 0.000 2.146 307 F HA -0.098 4.416 4.527 -0.021 0.000 0.298 307 F C 2.082 177.937 175.800 0.093 0.000 1.096 307 F CA 1.038 59.143 58.000 0.175 0.000 1.275 307 F CB -0.327 38.785 39.000 0.187 0.000 1.008 307 F HN -0.137 nan 8.300 nan 0.000 0.480 308 L N 0.093 121.303 121.223 -0.022 0.000 2.083 308 L HA -0.200 4.125 4.340 -0.025 0.000 0.209 308 L C 2.247 179.039 176.870 -0.130 0.000 1.083 308 L CA 1.559 56.316 54.840 -0.137 0.000 0.752 308 L CB -0.714 41.374 42.059 0.049 0.000 0.899 308 L HN 0.044 nan 8.230 nan 0.000 0.433 309 K N -0.148 120.232 120.400 -0.034 0.000 2.439 309 K HA 0.043 4.348 4.320 -0.025 0.000 0.197 309 K C 1.307 177.878 176.600 -0.049 0.000 1.041 309 K CA 0.677 56.955 56.287 -0.014 0.000 0.970 309 K CB 0.036 32.557 32.500 0.035 0.000 0.773 309 K HN 0.426 nan 8.250 nan 0.000 0.479 310 G N 1.130 109.870 108.800 -0.101 0.000 2.176 310 G HA2 -0.325 3.620 3.960 -0.025 0.000 0.253 310 G HA3 -0.325 3.620 3.960 -0.025 0.000 0.253 310 G C 0.731 175.631 174.900 -0.000 0.000 0.979 310 G CA 0.596 45.642 45.100 -0.091 0.000 0.641 310 G HN 0.286 nan 8.290 nan 0.000 0.530 311 K N -1.284 119.148 120.400 0.054 0.000 2.103 311 K HA 0.055 4.360 4.320 -0.025 0.000 0.204 311 K C 0.672 177.384 176.600 0.186 0.000 1.052 311 K CA 0.738 57.086 56.287 0.101 0.000 0.945 311 K CB 0.126 32.687 32.500 0.102 0.000 0.722 311 K HN 0.352 nan 8.250 nan 0.000 0.443 312 Y N 2.581 122.916 120.300 0.059 0.000 2.454 312 Y HA 0.059 4.593 4.550 -0.026 0.000 0.345 312 Y C 0.105 176.071 175.900 0.110 0.000 0.970 312 Y CA -1.247 56.903 58.100 0.082 0.000 1.204 312 Y CB 0.149 38.686 38.460 0.129 0.000 1.122 312 Y HN -0.001 nan 8.280 nan 0.000 0.514 313 T N 0.681 115.152 114.554 -0.139 0.000 2.849 313 T HA 0.202 4.537 4.350 -0.025 0.000 0.284 313 T C 1.223 175.814 174.700 -0.181 0.000 1.004 313 T CA -0.527 61.507 62.100 -0.109 0.000 1.021 313 T CB 1.136 69.960 68.868 -0.073 0.000 1.013 313 T HN 0.367 nan 8.240 nan 0.000 0.527 314 V N 1.274 121.173 119.914 -0.026 0.000 2.490 314 V HA -0.113 3.992 4.120 -0.025 0.000 0.250 314 V C 2.393 178.500 176.094 0.022 0.000 1.061 314 V CA 1.933 64.257 62.300 0.040 0.000 1.064 314 V CB -0.799 31.079 31.823 0.091 0.000 0.670 314 V HN 0.859 nan 8.190 nan 0.000 0.461 315 D N -0.357 120.019 120.400 -0.040 0.000 2.144 315 D HA -0.158 4.467 4.640 -0.025 0.000 0.200 315 D C 2.340 178.573 176.300 -0.112 0.000 0.978 315 D CA 1.108 55.085 54.000 -0.038 0.000 0.833 315 D CB -0.162 40.615 40.800 -0.039 0.000 0.961 315 D HN 0.536 nan 8.370 nan 0.000 0.470 316 Q N 0.281 119.926 119.800 -0.259 0.000 2.079 316 Q HA -0.073 4.252 4.340 -0.025 0.000 0.200 316 Q C 2.449 178.111 176.000 -0.564 0.000 0.974 316 Q CA 0.793 56.351 55.803 -0.408 0.000 0.840 316 Q CB -0.007 28.353 28.738 -0.631 0.000 0.898 316 Q HN 0.152 nan 8.270 nan 0.000 0.430 317 V N 0.225 119.678 119.914 -0.768 0.000 2.332 317 V HA -0.228 3.877 4.120 -0.025 0.000 0.248 317 V C 1.425 177.129 176.094 -0.650 0.000 1.055 317 V CA 1.749 63.596 62.300 -0.756 0.000 1.038 317 V CB -0.404 30.915 31.823 -0.840 0.000 0.651 317 V HN 0.273 nan 8.190 nan 0.000 0.450 318 F N -0.476 119.361 119.950 -0.189 0.000 2.664 318 F HA 0.499 5.010 4.527 -0.028 0.000 0.303 318 F C 1.922 177.673 175.800 -0.083 0.000 1.092 318 F CA 0.270 58.199 58.000 -0.118 0.000 1.305 318 F CB -0.606 38.316 39.000 -0.130 0.000 1.054 318 F HN 0.006 nan 8.300 nan 0.000 0.565 319 A N 0.820 123.651 122.820 0.018 0.000 1.873 319 A HA -0.245 4.060 4.320 -0.025 0.000 0.218 319 A C 2.385 179.986 177.584 0.029 0.000 1.193 319 A CA 1.872 53.918 52.037 0.015 0.000 0.629 319 A CB -0.432 18.561 19.000 -0.013 0.000 0.826 319 A HN 0.307 nan 8.150 nan 0.000 0.447 320 K N -1.339 119.074 120.400 0.021 0.000 2.025 320 K HA -0.083 4.222 4.320 -0.025 0.000 0.207 320 K C 2.210 178.837 176.600 0.046 0.000 1.049 320 K CA 1.487 57.791 56.287 0.029 0.000 0.933 320 K CB -0.294 32.220 32.500 0.023 0.000 0.714 320 K HN 0.616 nan 8.250 nan 0.000 0.438 321 M N 0.967 120.610 119.600 0.073 0.000 2.202 321 M HA -0.227 4.238 4.480 -0.025 0.000 0.262 321 M C 1.974 178.319 176.300 0.075 0.000 1.063 321 M CA 1.585 56.945 55.300 0.099 0.000 1.097 321 M CB 0.042 32.757 32.600 0.192 0.000 1.382 321 M HN 0.044 nan 8.290 nan 0.000 0.413 322 R N -0.139 120.404 120.500 0.071 0.000 2.073 322 R HA -0.113 4.212 4.340 -0.025 0.000 0.229 322 R C 2.335 178.650 176.300 0.026 0.000 1.120 322 R CA 1.420 57.543 56.100 0.039 0.000 0.967 322 R CB -0.342 29.977 30.300 0.032 0.000 0.862 322 R HN 0.398 nan 8.270 nan 0.000 0.436 323 K N 1.325 121.741 120.400 0.027 0.000 2.044 323 K HA -0.151 4.154 4.320 -0.025 0.000 0.210 323 K C 0.220 176.832 176.600 0.020 0.000 1.049 323 K CA 1.252 57.551 56.287 0.021 0.000 0.927 323 K CB 0.027 32.539 32.500 0.021 0.000 0.713 323 K HN 0.151 nan 8.250 nan 0.000 0.443 324 E N -0.889 119.326 120.200 0.025 0.000 2.373 324 E HA 0.024 4.359 4.350 -0.025 0.000 0.267 324 E C 0.241 176.853 176.600 0.020 0.000 1.032 324 E CA -0.173 56.241 56.400 0.023 0.000 0.889 324 E CB 1.197 30.914 29.700 0.029 0.000 0.984 324 E HN 0.451 nan 8.360 nan 0.000 0.425 325 G N 3.291 112.101 108.800 0.015 0.000 3.448 325 G HA2 -0.069 3.876 3.960 -0.025 0.000 0.261 325 G HA3 -0.069 3.876 3.960 -0.025 0.000 0.261 325 G C 0.885 175.792 174.900 0.012 0.000 1.173 325 G CA -0.193 44.913 45.100 0.011 0.000 0.835 325 G HN 0.265 nan 8.290 nan 0.000 0.534 326 K N 1.149 121.560 120.400 0.018 0.000 1.968 326 K HA -0.024 4.281 4.320 -0.025 0.000 0.215 326 K C 1.119 177.730 176.600 0.017 0.000 1.040 326 K CA 0.410 56.709 56.287 0.019 0.000 0.959 326 K CB -0.716 31.799 32.500 0.026 0.000 0.740 326 K HN 0.256 nan 8.250 nan 0.000 0.443 327 K N 3.029 123.443 120.400 0.023 0.000 2.484 327 K HA 0.004 4.309 4.320 -0.025 0.000 0.280 327 K C -2.348 174.253 176.600 0.003 0.000 1.013 327 K CA -1.105 55.193 56.287 0.018 0.000 1.029 327 K CB 0.244 32.762 32.500 0.029 0.000 0.902 327 K HN -0.110 nan 8.250 nan 0.000 0.481 328 P HA -0.092 nan 4.420 nan 0.000 0.267 328 P C 0.239 177.523 177.300 -0.025 0.000 1.200 328 P CA -0.163 62.930 63.100 -0.012 0.000 0.772 328 P CB 0.483 32.176 31.700 -0.012 0.000 0.855 329 M N 3.828 123.411 119.600 -0.029 0.000 2.117 329 M HA -0.185 4.280 4.480 -0.025 0.000 0.262 329 M C 1.566 177.830 176.300 -0.059 0.000 1.065 329 M CA 1.841 57.115 55.300 -0.042 0.000 1.114 329 M CB -1.221 31.358 32.600 -0.035 0.000 1.361 329 M HN 0.379 nan 8.290 nan 0.000 0.408 330 N N -0.265 118.405 118.700 -0.049 0.000 2.223 330 N HA -0.206 4.519 4.740 -0.025 0.000 0.185 330 N C 1.387 176.856 175.510 -0.068 0.000 1.016 330 N CA 1.882 54.898 53.050 -0.056 0.000 0.863 330 N CB -0.793 37.670 38.487 -0.040 0.000 0.983 330 N HN 0.608 nan 8.380 nan 0.000 0.429 331 E N 0.535 120.700 120.200 -0.058 0.000 2.107 331 E HA 0.030 4.365 4.350 -0.025 0.000 0.191 331 E C 2.132 178.668 176.600 -0.106 0.000 0.982 331 E CA 0.621 56.985 56.400 -0.060 0.000 0.809 331 E CB -0.010 29.672 29.700 -0.029 0.000 0.756 331 E HN 0.410 nan 8.360 nan 0.000 0.459 332 I N 1.271 121.766 120.570 -0.126 0.000 2.315 332 I HA -0.247 3.908 4.170 -0.025 0.000 0.248 332 I C 2.122 178.038 176.117 -0.335 0.000 1.117 332 I CA 1.218 62.382 61.300 -0.228 0.000 1.404 332 I CB -0.235 37.666 38.000 -0.165 0.000 1.071 332 I HN 0.096 nan 8.210 nan 0.000 0.419 333 E N 0.767 120.835 120.200 -0.219 0.000 2.106 333 E HA -0.190 4.145 4.350 -0.025 0.000 0.192 333 E C 1.863 178.340 176.600 -0.205 0.000 0.984 333 E CA 0.976 57.252 56.400 -0.207 0.000 0.806 333 E CB -0.060 29.562 29.700 -0.130 0.000 0.750 333 E HN 0.447 nan 8.360 nan 0.000 0.458 334 N N 0.685 119.286 118.700 -0.165 0.000 2.120 334 N HA -0.120 4.605 4.740 -0.025 0.000 0.188 334 N C 1.869 177.280 175.510 -0.165 0.000 1.024 334 N CA 0.867 53.841 53.050 -0.127 0.000 0.852 334 N CB -0.209 38.231 38.487 -0.078 0.000 1.003 334 N HN 0.142 nan 8.380 nan 0.000 0.424 335 L N 1.130 122.204 121.223 -0.248 0.000 2.056 335 L HA -0.101 4.225 4.340 -0.025 0.000 0.207 335 L C 2.130 178.663 176.870 -0.560 0.000 1.078 335 L CA 1.091 55.740 54.840 -0.317 0.000 0.749 335 L CB -0.327 41.525 42.059 -0.345 0.000 0.901 335 L HN 0.182 nan 8.230 nan 0.000 0.433 336 E N 0.155 119.902 120.200 -0.755 0.000 2.077 336 E HA -0.227 4.109 4.350 -0.025 0.000 0.193 336 E C 2.319 178.761 176.600 -0.263 0.000 0.989 336 E CA 1.180 57.210 56.400 -0.617 0.000 0.800 336 E CB -0.172 29.222 29.700 -0.510 0.000 0.746 336 E HN 0.504 nan 8.360 nan 0.000 0.452 337 A N 1.147 123.846 122.820 -0.200 0.000 1.933 337 A HA -0.161 4.144 4.320 -0.025 0.000 0.218 337 A C 2.148 179.701 177.584 -0.051 0.000 1.175 337 A CA 0.963 52.938 52.037 -0.103 0.000 0.628 337 A CB -0.483 18.465 19.000 -0.086 0.000 0.814 337 A HN 0.223 nan 8.150 nan 0.000 0.444 338 L N -0.109 121.080 121.223 -0.057 0.000 1.994 338 L HA -0.074 4.251 4.340 -0.025 0.000 0.208 338 L C 2.661 179.578 176.870 0.078 0.000 1.071 338 L CA 2.374 57.235 54.840 0.035 0.000 0.745 338 L CB -0.869 41.232 42.059 0.070 0.000 0.892 338 L HN 0.324 nan 8.230 nan 0.000 0.431 339 A N -1.462 121.306 122.820 -0.086 0.000 1.933 339 A HA -0.186 4.119 4.320 -0.025 0.000 0.218 339 A C 2.376 180.088 177.584 0.213 0.000 1.175 339 A CA 1.985 53.981 52.037 -0.068 0.000 0.628 339 A CB -0.977 17.717 19.000 -0.508 0.000 0.814 339 A HN 0.555 nan 8.150 nan 0.000 0.444 340 S N -0.246 115.509 115.700 0.092 0.000 2.368 340 S HA -0.176 4.279 4.470 -0.025 0.000 0.225 340 S C 1.845 176.520 174.600 0.125 0.000 1.030 340 S CA 1.648 59.902 58.200 0.090 0.000 0.999 340 S CB -0.300 62.908 63.200 0.014 0.000 0.844 340 S HN 0.732 nan 8.310 nan 0.000 0.459 341 E N 0.663 120.936 120.200 0.122 0.000 2.072 341 E HA -0.049 4.286 4.350 -0.025 0.000 0.191 341 E C 1.983 178.729 176.600 0.243 0.000 0.985 341 E CA 0.899 57.394 56.400 0.160 0.000 0.801 341 E CB -0.236 29.538 29.700 0.125 0.000 0.750 341 E HN 0.460 nan 8.360 nan 0.000 0.452 342 I N 1.069 121.808 120.570 0.282 0.000 2.142 342 I HA -0.319 3.837 4.170 -0.025 0.000 0.240 342 I C 2.796 178.992 176.117 0.132 0.000 1.078 342 I CA 1.281 62.764 61.300 0.305 0.000 1.343 342 I CB -0.232 38.052 38.000 0.473 0.000 1.046 342 I HN 0.128 nan 8.210 nan 0.000 0.405 343 Q N 0.128 119.990 119.800 0.102 0.000 2.096 343 Q HA -0.293 4.032 4.340 -0.025 0.000 0.204 343 Q C 2.306 178.258 176.000 -0.081 0.000 0.982 343 Q CA 2.030 57.706 55.803 -0.212 0.000 0.850 343 Q CB -0.270 28.251 28.738 -0.362 0.000 0.901 343 Q HN 0.538 nan 8.270 nan 0.000 0.422 344 Y N 0.055 120.315 120.300 -0.066 0.000 2.114 344 Y HA -0.249 4.285 4.550 -0.026 0.000 0.284 344 Y C 2.005 177.881 175.900 -0.039 0.000 1.143 344 Y CA 1.808 59.883 58.100 -0.042 0.000 1.135 344 Y CB -0.393 38.063 38.460 -0.006 0.000 0.980 344 Y HN -0.044 nan 8.280 nan 0.000 0.499 345 V N 0.426 120.354 119.914 0.022 0.000 2.407 345 V HA -0.356 3.749 4.120 -0.025 0.000 0.248 345 V C 2.461 178.448 176.094 -0.179 0.000 1.055 345 V CA 1.944 64.192 62.300 -0.086 0.000 1.049 345 V CB -0.658 31.170 31.823 0.008 0.000 0.662 345 V HN 0.469 nan 8.190 nan 0.000 0.455 346 M N -0.772 118.714 119.600 -0.190 0.000 2.080 346 M HA -0.183 4.282 4.480 -0.025 0.000 0.260 346 M C 2.173 178.403 176.300 -0.117 0.000 1.068 346 M CA 2.043 57.249 55.300 -0.158 0.000 1.109 346 M CB -0.947 31.546 32.600 -0.178 0.000 1.342 346 M HN 0.308 nan 8.290 nan 0.000 0.405 347 L N -0.820 120.302 121.223 -0.169 0.000 2.068 347 L HA -0.164 4.161 4.340 -0.025 0.000 0.204 347 L C 2.524 179.283 176.870 -0.184 0.000 1.076 347 L CA 0.905 55.652 54.840 -0.155 0.000 0.753 347 L CB -0.633 41.328 42.059 -0.163 0.000 0.910 347 L HN 0.182 nan 8.230 nan 0.000 0.439 348 K N 0.910 121.118 120.400 -0.321 0.000 2.057 348 K HA -0.146 4.159 4.320 -0.025 0.000 0.207 348 K C 1.790 178.301 176.600 -0.148 0.000 1.049 348 K CA 1.569 57.664 56.287 -0.320 0.000 0.931 348 K CB 0.055 32.204 32.500 -0.585 0.000 0.714 348 K HN 0.056 nan 8.250 nan 0.000 0.440 349 K N 0.590 120.928 120.400 -0.104 0.000 2.404 349 K HA 0.092 4.397 4.320 -0.025 0.000 0.194 349 K C -0.630 175.978 176.600 0.014 0.000 1.023 349 K CA 0.075 56.350 56.287 -0.020 0.000 1.094 349 K CB 0.340 32.851 32.500 0.017 0.000 0.841 349 K HN 0.114 nan 8.250 nan 0.000 0.523 350 K N 1.495 121.893 120.400 -0.003 0.000 3.257 350 K HA -0.178 4.127 4.320 -0.025 0.000 0.270 350 K C -0.512 176.147 176.600 0.099 0.000 0.984 350 K CA 0.329 56.639 56.287 0.038 0.000 0.739 350 K CB -1.894 30.630 32.500 0.040 0.000 1.351 350 K HN 0.240 nan 8.250 nan 0.000 0.463 351 L N 1.056 122.350 121.223 0.118 0.000 2.439 351 L HA 0.317 4.642 4.340 -0.025 0.000 0.269 351 L C 0.961 178.012 176.870 0.303 0.000 1.179 351 L CA -0.102 54.873 54.840 0.226 0.000 0.828 351 L CB 0.464 42.666 42.059 0.238 0.000 1.106 351 L HN 0.364 nan 8.230 nan 0.000 0.467 352 R N 1.877 122.521 120.500 0.239 0.000 2.855 352 R HA 0.666 4.991 4.340 -0.025 0.000 0.266 352 R C -2.984 172.999 176.300 -0.529 0.000 1.034 352 R CA -2.183 53.926 56.100 0.015 0.000 0.944 352 R CB 0.808 31.113 30.300 0.009 0.000 1.219 352 R HN 0.152 nan 8.270 nan 0.000 0.474 353 P HA -0.001 nan 4.420 nan 0.000 0.268 353 P C -0.358 176.678 177.300 -0.441 0.000 1.204 353 P CA -0.197 62.343 63.100 -0.934 0.000 0.768 353 P CB 1.006 32.384 31.700 -0.538 0.000 0.842 354 V N 2.898 122.661 119.914 -0.253 0.000 3.102 354 V HA 0.160 4.265 4.120 -0.025 0.000 0.225 354 V C 0.414 176.490 176.094 -0.031 0.000 1.301 354 V CA 0.382 62.613 62.300 -0.116 0.000 1.308 354 V CB 0.889 32.781 31.823 0.115 0.000 1.129 354 V HN 0.340 nan 8.190 nan 0.000 0.502 355 V N 1.218 121.193 119.914 0.101 0.000 2.808 355 V HA 0.597 4.703 4.120 -0.025 0.000 0.308 355 V C -1.052 175.174 176.094 0.219 0.000 1.099 355 V CA -0.654 61.729 62.300 0.138 0.000 0.920 355 V CB 2.138 34.067 31.823 0.176 0.000 1.014 355 V HN 0.466 nan 8.190 nan 0.000 0.425 356 R N 3.714 124.301 120.500 0.146 0.000 2.460 356 R HA 0.752 5.077 4.340 -0.025 0.000 0.303 356 R C -0.568 175.854 176.300 0.203 0.000 0.968 356 R CA -0.042 56.154 56.100 0.160 0.000 0.889 356 R CB 1.775 32.105 30.300 0.049 0.000 1.123 356 R HN 0.878 nan 8.270 nan 0.000 0.455 357 S N 4.443 120.300 115.700 0.261 0.000 2.454 357 S HA 0.487 4.942 4.470 -0.025 0.000 0.306 357 S C -0.829 173.906 174.600 0.224 0.000 1.100 357 S CA -0.757 57.615 58.200 0.286 0.000 1.087 357 S CB 1.083 64.520 63.200 0.395 0.000 1.019 357 S HN 0.530 nan 8.310 nan 0.000 0.480 358 F N 4.423 124.457 119.950 0.140 0.000 2.532 358 F HA 0.815 5.332 4.527 -0.016 0.000 0.321 358 F C -1.248 174.677 175.800 0.209 0.000 1.089 358 F CA -0.885 57.152 58.000 0.061 0.000 0.926 358 F CB 1.411 40.520 39.000 0.183 0.000 1.168 358 F HN 0.839 nan 8.300 nan 0.000 0.459 359 Y N 1.847 121.470 120.300 -1.128 0.000 2.713 359 Y HA 0.484 5.014 4.550 -0.033 0.000 0.335 359 Y C -1.879 173.438 175.900 -0.972 0.000 1.222 359 Y CA -1.612 55.944 58.100 -0.906 0.000 1.061 359 Y CB 0.767 39.026 38.460 -0.334 0.000 1.314 359 Y HN 0.483 nan 8.280 nan 0.000 0.453 360 N N 1.988 120.454 118.700 -0.389 0.000 2.419 360 N HA 0.353 5.078 4.740 -0.025 0.000 0.277 360 N C -1.384 174.129 175.510 0.005 0.000 1.006 360 N CA -0.690 52.221 53.050 -0.232 0.000 0.923 360 N CB 2.118 40.519 38.487 -0.143 0.000 1.140 360 N HN 0.709 nan 8.380 nan 0.000 0.488 361 R N 1.095 121.602 120.500 0.011 0.000 2.338 361 R HA 0.384 4.709 4.340 -0.025 0.000 0.317 361 R C -0.941 175.386 176.300 0.045 0.000 0.968 361 R CA -0.323 55.842 56.100 0.108 0.000 0.849 361 R CB 0.739 31.142 30.300 0.170 0.000 1.128 361 R HN 0.330 nan 8.270 nan 0.000 0.448 362 T N 3.019 117.599 114.554 0.043 0.000 2.779 362 T HA 0.577 4.912 4.350 -0.025 0.000 0.280 362 T C -0.765 173.848 174.700 -0.145 0.000 0.987 362 T CA -0.528 61.525 62.100 -0.078 0.000 0.966 362 T CB 1.585 70.418 68.868 -0.058 0.000 0.933 362 T HN 0.686 nan 8.240 nan 0.000 0.442 363 A N 3.229 125.872 122.820 -0.294 0.000 2.337 363 A HA 0.892 5.198 4.320 -0.025 0.000 0.329 363 A C -1.121 176.197 177.584 -0.443 0.000 1.146 363 A CA -0.721 51.208 52.037 -0.179 0.000 0.800 363 A CB 0.646 19.619 19.000 -0.044 0.000 1.220 363 A HN 0.762 nan 8.150 nan 0.000 0.472 364 F N 0.513 120.511 119.950 0.080 0.000 2.539 364 F HA 0.681 5.206 4.527 -0.003 0.000 0.318 364 F C 0.109 175.963 175.800 0.090 0.000 1.135 364 F CA -0.210 57.839 58.000 0.083 0.000 0.915 364 F CB 2.257 41.316 39.000 0.099 0.000 1.176 364 F HN 0.688 nan 8.300 nan 0.000 0.440 365 Q N 2.617 122.549 119.800 0.220 0.000 2.438 365 Q HA 0.457 4.783 4.340 -0.025 0.000 0.272 365 Q C -2.261 173.816 176.000 0.129 0.000 0.994 365 Q CA -0.977 54.927 55.803 0.169 0.000 0.887 365 Q CB 2.763 31.573 28.738 0.120 0.000 1.432 365 Q HN 0.697 nan 8.270 nan 0.000 0.392 366 L N 5.088 126.384 121.223 0.122 0.000 2.255 366 L HA 0.523 4.848 4.340 -0.025 0.000 0.289 366 L C -2.411 174.502 176.870 0.071 0.000 1.046 366 L CA -1.633 53.261 54.840 0.091 0.000 0.816 366 L CB 0.989 43.105 42.059 0.094 0.000 1.197 366 L HN 0.488 nan 8.230 nan 0.000 0.427 367 P HA 0.078 nan 4.420 nan 0.000 0.263 367 P C 0.851 178.175 177.300 0.040 0.000 1.162 367 P CA 1.319 64.445 63.100 0.043 0.000 0.758 367 P CB 0.466 32.186 31.700 0.033 0.000 0.773 368 G N 2.205 111.027 108.800 0.037 0.000 2.302 368 G HA2 -0.278 3.668 3.960 -0.025 0.000 0.263 368 G HA3 -0.278 3.668 3.960 -0.025 0.000 0.263 368 G C 0.251 175.174 174.900 0.038 0.000 0.995 368 G CA 0.401 45.521 45.100 0.033 0.000 0.622 368 G HN 0.661 nan 8.290 nan 0.000 0.538 369 D N 0.847 121.277 120.400 0.049 0.000 2.428 369 D HA 0.665 5.291 4.640 -0.025 0.000 0.221 369 D C 0.950 177.288 176.300 0.063 0.000 1.123 369 D CA 0.284 54.318 54.000 0.057 0.000 0.869 369 D CB 0.572 41.415 40.800 0.071 0.000 1.032 369 D HN 0.454 nan 8.370 nan 0.000 0.506 370 A N 4.542 127.392 122.820 0.050 0.000 2.415 370 A HA 0.109 4.414 4.320 -0.025 0.000 0.248 370 A C 1.926 179.537 177.584 0.044 0.000 1.299 370 A CA -0.175 51.890 52.037 0.048 0.000 0.899 370 A CB -0.070 18.950 19.000 0.034 0.000 0.997 370 A HN 0.527 nan 8.150 nan 0.000 0.506 371 R N -0.805 119.726 120.500 0.052 0.000 2.096 371 R HA -0.009 4.316 4.340 -0.025 0.000 0.235 371 R C -0.325 175.993 176.300 0.029 0.000 1.127 371 R CA 1.284 57.407 56.100 0.038 0.000 0.968 371 R CB -0.019 30.311 30.300 0.050 0.000 0.861 371 R HN 0.334 nan 8.270 nan 0.000 0.440 372 V N 0.286 120.240 119.914 0.067 0.000 2.733 372 V HA 0.348 4.454 4.120 -0.025 0.000 0.306 372 V C -0.841 175.320 176.094 0.112 0.000 1.084 372 V CA -1.003 61.335 62.300 0.063 0.000 0.905 372 V CB 2.157 34.021 31.823 0.068 0.000 1.010 372 V HN 0.137 nan 8.190 nan 0.000 0.424 373 R N 4.090 124.648 120.500 0.097 0.000 2.628 373 R HA 0.810 5.135 4.340 -0.025 0.000 0.288 373 R C -1.907 174.481 176.300 0.147 0.000 0.980 373 R CA -0.594 55.586 56.100 0.133 0.000 0.891 373 R CB 1.838 32.199 30.300 0.101 0.000 1.188 373 R HN 0.746 nan 8.270 nan 0.000 0.450 374 I N 2.812 123.518 120.570 0.226 0.000 2.545 374 I HA 0.313 4.468 4.170 -0.025 0.000 0.292 374 I C -0.550 175.768 176.117 0.335 0.000 1.040 374 I CA -0.758 60.685 61.300 0.239 0.000 1.068 374 I CB 2.397 40.513 38.000 0.193 0.000 1.251 374 I HN 0.734 nan 8.210 nan 0.000 0.424 375 S N 6.307 122.156 115.700 0.248 0.000 2.526 375 S HA 0.750 5.205 4.470 -0.025 0.000 0.293 375 S C -1.101 173.632 174.600 0.222 0.000 1.092 375 S CA -0.744 57.600 58.200 0.240 0.000 0.980 375 S CB 2.258 65.551 63.200 0.155 0.000 1.048 375 S HN 0.456 nan 8.310 nan 0.000 0.483 376 L N 2.439 123.811 121.223 0.249 0.000 2.343 376 L HA 0.609 4.934 4.340 -0.025 0.000 0.278 376 L C -1.697 175.247 176.870 0.123 0.000 0.996 376 L CA -0.207 54.746 54.840 0.189 0.000 0.831 376 L CB 1.312 43.526 42.059 0.259 0.000 1.232 376 L HN 0.708 nan 8.230 nan 0.000 0.413 377 D N 3.396 123.827 120.400 0.051 0.000 2.280 377 D HA 0.568 5.193 4.640 -0.025 0.000 0.236 377 D C -0.024 176.282 176.300 0.010 0.000 1.082 377 D CA 0.047 54.050 54.000 0.006 0.000 0.834 377 D CB 1.734 42.356 40.800 -0.298 0.000 1.100 377 D HN 0.640 nan 8.370 nan 0.000 0.486 378 T N -1.744 112.819 114.554 0.016 0.000 2.926 378 T HA 0.476 4.812 4.350 -0.025 0.000 0.289 378 T C 0.108 174.740 174.700 -0.113 0.000 1.054 378 T CA -0.800 61.282 62.100 -0.030 0.000 1.015 378 T CB 1.704 70.544 68.868 -0.047 0.000 1.167 378 T HN 0.178 nan 8.240 nan 0.000 0.526 379 E N -0.836 119.245 120.200 -0.198 0.000 2.440 379 E HA -0.142 4.193 4.350 -0.025 0.000 0.246 379 E C -0.486 176.133 176.600 0.033 0.000 1.165 379 E CA 0.152 56.318 56.400 -0.391 0.000 0.726 379 E CB -1.910 27.111 29.700 -1.132 0.000 1.271 379 E HN 0.594 nan 8.360 nan 0.000 0.397 380 L N 0.675 121.990 121.223 0.154 0.000 2.513 380 L HA 0.227 4.552 4.340 -0.025 0.000 0.272 380 L C -0.074 177.028 176.870 0.388 0.000 1.187 380 L CA 1.138 56.123 54.840 0.242 0.000 0.895 380 L CB 0.488 42.645 42.059 0.164 0.000 1.147 380 L HN 0.155 nan 8.230 nan 0.000 0.483 381 T N 5.850 120.675 114.554 0.452 0.000 2.952 381 T HA 0.632 4.967 4.350 -0.025 0.000 0.305 381 T C -0.605 174.295 174.700 0.333 0.000 1.064 381 T CA -0.555 61.826 62.100 0.469 0.000 1.008 381 T CB 1.514 70.801 68.868 0.699 0.000 1.078 381 T HN 0.462 nan 8.240 nan 0.000 0.459 382 M N 2.453 122.198 119.600 0.241 0.000 2.393 382 M HA 0.722 5.187 4.480 -0.025 0.000 0.316 382 M C -1.053 175.296 176.300 0.082 0.000 1.087 382 M CA -0.677 54.721 55.300 0.164 0.000 0.937 382 M CB 2.305 35.000 32.600 0.159 0.000 1.668 382 M HN 0.305 nan 8.290 nan 0.000 0.438 383 V N 2.332 122.261 119.914 0.025 0.000 2.686 383 V HA 0.508 4.613 4.120 -0.025 0.000 0.306 383 V C -0.288 175.778 176.094 -0.048 0.000 1.065 383 V CA -1.054 61.216 62.300 -0.049 0.000 0.894 383 V CB 2.132 33.855 31.823 -0.166 0.000 1.004 383 V HN 0.760 nan 8.190 nan 0.000 0.424 384 R N 2.997 123.459 120.500 -0.063 0.000 2.522 384 R HA 0.166 4.492 4.340 -0.025 0.000 0.284 384 R C 0.250 176.475 176.300 -0.126 0.000 1.032 384 R CA 0.086 56.133 56.100 -0.089 0.000 1.049 384 R CB 0.693 30.935 30.300 -0.097 0.000 0.956 384 R HN 0.677 nan 8.270 nan 0.000 0.422 385 E N 1.729 121.836 120.200 -0.154 0.000 2.601 385 E HA -0.009 4.326 4.350 -0.025 0.000 0.219 385 E C -0.145 176.282 176.600 -0.289 0.000 0.964 385 E CA 0.095 56.379 56.400 -0.193 0.000 1.050 385 E CB 0.469 30.071 29.700 -0.163 0.000 1.068 385 E HN 0.664 nan 8.360 nan 0.000 0.496 386 D N 1.188 121.363 120.400 -0.375 0.000 2.411 386 D HA 0.026 4.651 4.640 -0.025 0.000 0.251 386 D C 0.553 176.536 176.300 -0.529 0.000 1.201 386 D CA -0.328 53.273 54.000 -0.666 0.000 0.996 386 D CB 0.709 40.837 40.800 -1.121 0.000 1.101 386 D HN -0.136 nan 8.370 nan 0.000 0.504 387 N N -0.961 117.380 118.700 -0.598 0.000 2.291 387 N HA 0.014 4.739 4.740 -0.025 0.000 0.244 387 N C 0.115 175.567 175.510 -0.097 0.000 1.216 387 N CA -0.497 52.389 53.050 -0.275 0.000 0.879 387 N CB -0.454 37.931 38.487 -0.170 0.000 1.167 387 N HN 0.197 nan 8.380 nan 0.000 0.515 388 F N 0.545 120.469 119.950 -0.043 0.000 2.641 388 F HA 0.106 4.618 4.527 -0.025 0.000 0.298 388 F C 1.512 177.293 175.800 -0.032 0.000 1.146 388 F CA 0.046 58.027 58.000 -0.032 0.000 1.464 388 F CB -0.301 38.681 39.000 -0.030 0.000 1.101 388 F HN 0.116 nan 8.300 nan 0.000 0.585 389 D N -1.126 119.328 120.400 0.089 0.000 2.367 389 D HA 0.176 4.801 4.640 -0.025 0.000 0.207 389 D C 2.196 178.507 176.300 0.019 0.000 1.034 389 D CA 1.066 55.090 54.000 0.040 0.000 0.861 389 D CB 0.349 41.145 40.800 -0.007 0.000 0.943 389 D HN 0.293 nan 8.370 nan 0.000 0.515 390 G N 0.060 108.870 108.800 0.016 0.000 2.317 390 G HA2 -0.298 3.648 3.960 -0.025 0.000 0.227 390 G HA3 -0.298 3.648 3.960 -0.025 0.000 0.227 390 G C 0.437 175.317 174.900 -0.033 0.000 1.042 390 G CA 0.213 45.312 45.100 -0.002 0.000 0.623 390 G HN 0.251 nan 8.290 nan 0.000 0.509 391 V N 2.510 122.395 119.914 -0.049 0.000 2.458 391 V HA 0.355 4.461 4.120 -0.025 0.000 0.287 391 V C 0.530 176.542 176.094 -0.136 0.000 1.009 391 V CA 0.549 62.801 62.300 -0.080 0.000 1.091 391 V CB 1.206 32.982 31.823 -0.079 0.000 0.960 391 V HN 0.473 nan 8.190 nan 0.000 0.476 392 D N 4.872 125.169 120.400 -0.171 0.000 2.402 392 D HA 0.165 4.791 4.640 -0.025 0.000 0.235 392 D C 1.145 177.165 176.300 -0.466 0.000 1.226 392 D CA -0.097 53.729 54.000 -0.289 0.000 0.918 392 D CB 0.509 41.139 40.800 -0.282 0.000 1.043 392 D HN 0.442 nan 8.370 nan 0.000 0.506 393 R N 1.215 121.505 120.500 -0.351 0.000 2.210 393 R HA 0.035 4.361 4.340 -0.025 0.000 0.203 393 R C 1.622 177.745 176.300 -0.296 0.000 1.010 393 R CA 1.232 57.154 56.100 -0.297 0.000 1.008 393 R CB 0.316 30.489 30.300 -0.211 0.000 0.923 393 R HN 0.477 nan 8.270 nan 0.000 0.469 394 T N -3.774 110.594 114.554 -0.310 0.000 2.985 394 T HA 0.045 4.380 4.350 -0.025 0.000 0.254 394 T C 0.188 174.844 174.700 -0.073 0.000 1.021 394 T CA -0.339 61.656 62.100 -0.175 0.000 0.957 394 T CB 0.142 68.921 68.868 -0.149 0.000 1.047 394 T HN 0.216 nan 8.240 nan 0.000 0.511 395 H N 2.137 121.168 119.070 -0.064 0.000 2.604 395 H HA -0.192 4.349 4.556 -0.025 0.000 0.321 395 H C 1.349 176.660 175.328 -0.028 0.000 1.132 395 H CA 1.197 57.218 56.048 -0.044 0.000 1.129 395 H CB -2.360 27.373 29.762 -0.047 0.000 1.526 395 H HN 0.923 nan 8.280 nan 0.000 0.415 396 K N -1.771 118.652 120.400 0.039 0.000 3.446 396 K HA -0.295 4.010 4.320 -0.025 0.000 0.312 396 K C 0.260 176.905 176.600 0.075 0.000 1.329 396 K CA 1.789 58.109 56.287 0.054 0.000 0.935 396 K CB -2.149 30.389 32.500 0.063 0.000 1.281 396 K HN 0.708 nan 8.250 nan 0.000 0.457 397 N N -0.052 118.677 118.700 0.048 0.000 2.482 397 N HA 0.632 5.358 4.740 -0.025 0.000 0.279 397 N C 1.161 176.725 175.510 0.091 0.000 1.182 397 N CA -0.395 52.683 53.050 0.047 0.000 0.969 397 N CB 0.431 38.877 38.487 -0.069 0.000 1.201 397 N HN 0.478 nan 8.380 nan 0.000 0.523 398 W N 1.926 123.274 121.300 0.080 0.000 2.699 398 W HA 0.107 4.750 4.660 -0.028 0.000 0.249 398 W C -0.504 176.078 176.519 0.106 0.000 1.280 398 W CA -0.191 57.253 57.345 0.166 0.000 1.345 398 W CB -0.456 29.151 29.460 0.246 0.000 1.128 398 W HN 0.458 nan 8.180 nan 0.000 0.642 399 R N 0.032 120.228 120.500 -0.507 0.000 2.680 399 R HA 0.515 4.841 4.340 -0.025 0.000 0.269 399 R C -0.628 175.447 176.300 -0.375 0.000 1.026 399 R CA -1.078 54.713 56.100 -0.514 0.000 0.889 399 R CB 1.044 30.754 30.300 -0.984 0.000 1.241 399 R HN -0.201 nan 8.270 nan 0.000 0.463 400 R N 0.380 120.737 120.500 -0.239 0.000 2.679 400 R HA 0.083 4.409 4.340 -0.025 0.000 0.268 400 R C 0.297 176.493 176.300 -0.174 0.000 1.044 400 R CA 0.916 56.916 56.100 -0.167 0.000 1.105 400 R CB 0.582 30.802 30.300 -0.133 0.000 0.989 400 R HN 0.882 nan 8.270 nan 0.000 0.447 401 T N -3.105 111.380 114.554 -0.115 0.000 3.132 401 T HA 0.031 4.366 4.350 -0.025 0.000 0.274 401 T C 0.337 175.003 174.700 -0.058 0.000 1.011 401 T CA -0.383 61.651 62.100 -0.109 0.000 0.899 401 T CB 0.096 68.895 68.868 -0.116 0.000 1.089 401 T HN 0.632 nan 8.240 nan 0.000 0.543 402 D N 1.965 122.342 120.400 -0.039 0.000 2.349 402 D HA 0.179 4.804 4.640 -0.025 0.000 0.214 402 D C 0.834 177.137 176.300 0.004 0.000 1.063 402 D CA -0.398 53.592 54.000 -0.017 0.000 0.847 402 D CB -0.048 40.746 40.800 -0.010 0.000 0.933 402 D HN 0.753 nan 8.370 nan 0.000 0.513 403 I N -4.602 115.971 120.570 0.005 0.000 3.145 403 I HA 0.832 4.988 4.170 -0.025 0.000 0.313 403 I C 0.008 176.191 176.117 0.110 0.000 1.122 403 I CA -1.299 60.051 61.300 0.084 0.000 0.987 403 I CB 2.237 40.254 38.000 0.030 0.000 1.236 403 I HN -0.152 nan 8.210 nan 0.000 0.453 404 G N 1.368 110.302 108.800 0.224 0.000 3.364 404 G HA2 0.414 4.359 3.960 -0.025 0.000 0.191 404 G HA3 0.414 4.359 3.960 -0.025 0.000 0.191 404 G C 0.211 175.337 174.900 0.377 0.000 1.352 404 G CA 0.336 45.581 45.100 0.242 0.000 0.758 404 G HN 0.949 nan 8.290 nan 0.000 0.730 405 V N -0.113 119.956 119.914 0.258 0.000 3.043 405 V HA 0.268 4.373 4.120 -0.025 0.000 0.357 405 V C -0.157 175.796 176.094 -0.236 0.000 1.372 405 V CA 0.268 62.636 62.300 0.113 0.000 1.214 405 V CB 0.082 32.079 31.823 0.290 0.000 1.224 405 V HN 0.450 nan 8.190 nan 0.000 0.507 406 D N -0.335 119.906 120.400 -0.265 0.000 2.934 406 D HA -0.020 4.605 4.640 -0.025 0.000 0.237 406 D C 0.146 175.852 176.300 -0.991 0.000 1.158 406 D CA -0.672 53.079 54.000 -0.415 0.000 0.971 406 D CB -0.357 40.334 40.800 -0.181 0.000 1.123 406 D HN 0.686 nan 8.370 nan 0.000 0.467 407 W N 2.440 122.882 121.300 -1.430 0.000 2.274 407 W HA 0.124 4.773 4.660 -0.017 0.000 0.345 407 W C -1.572 174.595 176.519 -0.585 0.000 1.265 407 W CA -1.262 55.303 57.345 -1.299 0.000 1.293 407 W CB 0.691 29.776 29.460 -0.626 0.000 1.175 407 W HN 0.140 nan 8.180 nan 0.000 0.577 408 P HA 0.141 nan 4.420 nan 0.000 0.254 408 P C -0.880 176.057 177.300 -0.604 0.000 1.494 408 P CA -0.190 61.950 63.100 -1.601 0.000 0.961 408 P CB -0.489 30.234 31.700 -1.628 0.000 1.493 409 F N -0.570 119.178 119.950 -0.336 0.000 2.969 409 F HA -0.240 4.270 4.527 -0.028 0.000 0.273 409 F C 1.226 176.922 175.800 -0.172 0.000 0.986 409 F CA 0.421 58.301 58.000 -0.199 0.000 0.926 409 F CB -2.535 36.375 39.000 -0.149 0.000 0.887 409 F HN 0.056 nan 8.300 nan 0.000 0.816 410 K N 0.478 120.831 120.400 -0.079 0.000 2.442 410 K HA -0.170 4.135 4.320 -0.025 0.000 0.198 410 K C 2.104 178.685 176.600 -0.031 0.000 1.042 410 K CA 1.160 57.402 56.287 -0.075 0.000 0.958 410 K CB -0.105 32.328 32.500 -0.113 0.000 0.766 410 K HN 0.672 nan 8.250 nan 0.000 0.474 411 Q N 0.986 120.783 119.800 -0.004 0.000 2.369 411 Q HA -0.051 4.274 4.340 -0.025 0.000 0.206 411 Q C 0.634 176.634 176.000 -0.000 0.000 0.963 411 Q CA 0.578 56.380 55.803 -0.002 0.000 0.894 411 Q CB -0.334 28.408 28.738 0.007 0.000 0.965 411 Q HN 0.309 nan 8.270 nan 0.000 0.475 412 L N 2.685 123.914 121.223 0.010 0.000 2.426 412 L HA 0.117 4.442 4.340 -0.025 0.000 0.271 412 L C 0.733 177.594 176.870 -0.015 0.000 1.169 412 L CA -0.295 54.540 54.840 -0.008 0.000 0.836 412 L CB 0.333 42.386 42.059 -0.011 0.000 1.112 412 L HN 0.134 nan 8.230 nan 0.000 0.465 413 D N 1.701 122.088 120.400 -0.021 0.000 2.443 413 D HA -0.108 4.517 4.640 -0.025 0.000 0.239 413 D C 0.463 176.752 176.300 -0.019 0.000 1.136 413 D CA -0.177 53.811 54.000 -0.021 0.000 0.879 413 D CB 1.173 41.959 40.800 -0.023 0.000 1.195 413 D HN 0.532 nan 8.370 nan 0.000 0.443 414 D N 2.622 123.013 120.400 -0.016 0.000 2.221 414 D HA -0.137 4.488 4.640 -0.025 0.000 0.204 414 D C 1.520 177.814 176.300 -0.009 0.000 0.982 414 D CA 1.136 55.129 54.000 -0.011 0.000 0.857 414 D CB 0.250 41.043 40.800 -0.012 0.000 0.934 414 D HN 0.461 nan 8.370 nan 0.000 0.475 415 K N -0.011 120.380 120.400 -0.015 0.000 2.366 415 K HA -0.040 4.265 4.320 -0.025 0.000 0.198 415 K C 0.872 177.459 176.600 -0.021 0.000 1.044 415 K CA 0.484 56.761 56.287 -0.016 0.000 0.973 415 K CB 0.303 32.792 32.500 -0.018 0.000 0.767 415 K HN -0.030 nan 8.250 nan 0.000 0.475 416 D N 0.433 120.817 120.400 -0.027 0.000 2.349 416 D HA 0.114 4.740 4.640 -0.025 0.000 0.224 416 D C -0.252 176.029 176.300 -0.032 0.000 1.029 416 D CA 0.475 54.452 54.000 -0.040 0.000 0.879 416 D CB 0.344 41.112 40.800 -0.054 0.000 0.906 416 D HN 0.133 nan 8.370 nan 0.000 0.528 417 I N -0.387 120.178 120.570 -0.008 0.000 2.722 417 I HA 0.289 4.444 4.170 -0.025 0.000 0.295 417 I C -1.719 174.431 176.117 0.056 0.000 1.161 417 I CA -0.939 60.373 61.300 0.019 0.000 1.032 417 I CB 1.867 39.879 38.000 0.021 0.000 1.244 417 I HN -0.194 nan 8.210 nan 0.000 0.421 418 C N 7.633 126.994 119.300 0.102 0.000 2.293 418 C HA 0.564 5.009 4.460 -0.025 0.000 0.323 418 C C -0.146 174.973 174.990 0.214 0.000 1.240 418 C CA -0.526 58.581 59.018 0.149 0.000 1.497 418 C CB 0.283 28.133 27.740 0.183 0.000 2.171 418 C HN 0.813 nan 8.230 nan 0.000 0.465 419 R N 4.611 125.225 120.500 0.189 0.000 2.235 419 R HA 0.262 4.587 4.340 -0.025 0.000 0.338 419 R C -0.674 175.745 176.300 0.199 0.000 1.087 419 R CA -0.311 55.936 56.100 0.246 0.000 0.948 419 R CB 0.577 30.991 30.300 0.191 0.000 1.099 419 R HN 0.714 nan 8.270 nan 0.000 0.483 420 F N 5.786 125.774 119.950 0.063 0.000 2.495 420 F HA 0.162 4.674 4.527 -0.025 0.000 0.365 420 F C -1.148 174.547 175.800 -0.176 0.000 1.090 420 F CA -2.054 55.874 58.000 -0.120 0.000 1.235 420 F CB 0.978 39.880 39.000 -0.164 0.000 1.119 420 F HN 0.427 nan 8.300 nan 0.000 0.562 421 P HA -0.083 nan 4.420 nan 0.000 0.227 421 P C -0.827 176.182 177.300 -0.485 0.000 1.161 421 P CA 1.168 63.875 63.100 -0.654 0.000 0.788 421 P CB 0.159 31.326 31.700 -0.888 0.000 0.822 422 Y N 0.214 120.072 120.300 -0.736 0.000 2.496 422 Y HA 0.615 5.150 4.550 -0.026 0.000 0.331 422 Y C 0.901 176.732 175.900 -0.116 0.000 1.140 422 Y CA -2.616 55.228 58.100 -0.427 0.000 1.166 422 Y CB 0.191 38.299 38.460 -0.586 0.000 1.249 422 Y HN -0.121 nan 8.280 nan 0.000 0.479 423 A N 1.038 123.936 122.820 0.131 0.000 2.304 423 A HA 0.644 4.949 4.320 -0.025 0.000 0.271 423 A C -0.852 176.808 177.584 0.126 0.000 1.091 423 A CA -0.512 51.587 52.037 0.104 0.000 0.812 423 A CB 0.226 19.274 19.000 0.080 0.000 1.056 423 A HN 0.518 nan 8.150 nan 0.000 0.489 424 V N 2.197 122.155 119.914 0.074 0.000 2.384 424 V HA 0.367 4.472 4.120 -0.025 0.000 0.287 424 V C -0.486 175.659 176.094 0.084 0.000 1.020 424 V CA -0.414 61.934 62.300 0.080 0.000 0.850 424 V CB 1.102 32.918 31.823 -0.011 0.000 0.987 424 V HN 0.762 nan 8.190 nan 0.000 0.436 425 L N 5.252 126.559 121.223 0.140 0.000 2.282 425 L HA 0.577 4.902 4.340 -0.025 0.000 0.288 425 L C -0.060 176.925 176.870 0.193 0.000 1.033 425 L CA 0.378 55.311 54.840 0.155 0.000 0.807 425 L CB 1.220 43.364 42.059 0.141 0.000 1.209 425 L HN 0.683 nan 8.230 nan 0.000 0.423 426 E N 4.472 124.761 120.200 0.149 0.000 2.176 426 E HA 0.466 4.802 4.350 -0.025 0.000 0.267 426 E C -1.359 175.325 176.600 0.140 0.000 0.893 426 E CA -0.815 55.665 56.400 0.132 0.000 0.761 426 E CB 2.444 32.191 29.700 0.078 0.000 1.133 426 E HN 0.345 nan 8.360 nan 0.000 0.409 427 V N 3.841 123.848 119.914 0.156 0.000 2.357 427 V HA 0.254 4.359 4.120 -0.025 0.000 0.284 427 V C -0.227 175.903 176.094 0.060 0.000 1.018 427 V CA -0.750 61.612 62.300 0.104 0.000 0.841 427 V CB 1.091 32.979 31.823 0.108 0.000 0.991 427 V HN 0.527 nan 8.190 nan 0.000 0.437 428 K N 5.843 126.271 120.400 0.046 0.000 2.235 428 K HA 0.700 5.005 4.320 -0.025 0.000 0.266 428 K C -1.206 175.401 176.600 0.011 0.000 0.980 428 K CA -0.530 55.774 56.287 0.029 0.000 0.849 428 K CB 2.073 34.597 32.500 0.039 0.000 1.098 428 K HN 0.504 nan 8.250 nan 0.000 0.445 429 L N 2.630 123.850 121.223 -0.005 0.000 2.341 429 L HA 0.375 4.700 4.340 -0.025 0.000 0.278 429 L C -0.366 176.500 176.870 -0.008 0.000 1.005 429 L CA -0.732 54.097 54.840 -0.019 0.000 0.818 429 L CB 1.858 43.891 42.059 -0.043 0.000 1.259 429 L HN 0.535 nan 8.230 nan 0.000 0.418 430 Q N 2.091 121.890 119.800 -0.002 0.000 2.413 430 Q HA 0.372 4.698 4.340 -0.025 0.000 0.258 430 Q C -1.310 174.689 176.000 -0.002 0.000 1.037 430 Q CA -0.347 55.457 55.803 0.002 0.000 0.764 430 Q CB 1.461 30.206 28.738 0.011 0.000 1.217 430 Q HN 0.599 nan 8.270 nan 0.000 0.490 431 T N 2.437 116.987 114.554 -0.008 0.000 2.779 431 T HA 0.474 4.809 4.350 -0.025 0.000 0.280 431 T C -0.052 174.645 174.700 -0.006 0.000 0.987 431 T CA -0.412 61.682 62.100 -0.010 0.000 0.966 431 T CB 1.429 70.285 68.868 -0.020 0.000 0.933 431 T HN 0.660 nan 8.240 nan 0.000 0.442 432 Q N 2.891 122.690 119.800 -0.002 0.000 2.354 432 Q HA 0.557 4.882 4.340 -0.025 0.000 0.244 432 Q C 0.017 176.016 176.000 -0.002 0.000 0.969 432 Q CA -0.334 55.468 55.803 -0.000 0.000 0.885 432 Q CB -0.016 28.724 28.738 0.004 0.000 1.241 432 Q HN 0.777 nan 8.270 nan 0.000 0.461 433 L N 1.324 122.545 121.223 -0.002 0.000 2.416 433 L HA 0.502 4.827 4.340 -0.025 0.000 0.272 433 L C 1.057 177.927 176.870 -0.001 0.000 1.161 433 L CA -0.199 54.639 54.840 -0.003 0.000 0.845 433 L CB 1.206 43.264 42.059 -0.002 0.000 1.119 433 L HN 0.887 nan 8.230 nan 0.000 0.464 434 G N 3.067 111.866 108.800 -0.002 0.000 3.986 434 G HA2 0.420 4.365 3.960 -0.025 0.000 0.343 434 G HA3 0.420 4.365 3.960 -0.025 0.000 0.343 434 G C -0.473 174.424 174.900 -0.005 0.000 1.413 434 G CA -0.233 44.865 45.100 -0.004 0.000 1.143 434 G HN 0.586 nan 8.290 nan 0.000 0.488 435 Q N 0.158 119.955 119.800 -0.006 0.000 2.240 435 Q HA 0.501 4.826 4.340 -0.025 0.000 0.260 435 Q C 0.004 175.995 176.000 -0.015 0.000 1.018 435 Q CA -0.780 55.019 55.803 -0.007 0.000 0.898 435 Q CB 1.791 30.527 28.738 -0.003 0.000 1.301 435 Q HN 0.651 nan 8.270 nan 0.000 0.469 436 E N 0.402 120.591 120.200 -0.019 0.000 2.243 436 E HA 0.541 4.876 4.350 -0.025 0.000 0.260 436 E C -2.409 174.163 176.600 -0.047 0.000 0.985 436 E CA -2.219 54.161 56.400 -0.033 0.000 0.858 436 E CB 0.521 30.201 29.700 -0.034 0.000 1.210 436 E HN 0.308 nan 8.360 nan 0.000 0.411 437 P HA 0.114 nan 4.420 nan 0.000 0.268 437 P C -2.461 174.756 177.300 -0.138 0.000 1.208 437 P CA -0.849 62.182 63.100 -0.115 0.000 0.777 437 P CB -0.516 31.093 31.700 -0.152 0.000 0.875 438 P HA -0.084 nan 4.420 nan 0.000 0.265 438 P C 0.843 178.005 177.300 -0.230 0.000 1.187 438 P CA 0.311 63.321 63.100 -0.150 0.000 0.766 438 P CB 0.440 32.041 31.700 -0.164 0.000 0.820 439 E N 4.709 124.864 120.200 -0.074 0.000 2.118 439 E HA -0.214 4.122 4.350 -0.025 0.000 0.195 439 E C 1.567 178.118 176.600 -0.082 0.000 0.992 439 E CA 1.646 58.013 56.400 -0.056 0.000 0.804 439 E CB -0.885 28.828 29.700 0.022 0.000 0.741 439 E HN 0.665 nan 8.360 nan 0.000 0.458 440 W N 0.483 121.693 121.300 -0.150 0.000 2.374 440 W HA -0.094 4.546 4.660 -0.033 0.000 0.288 440 W C 1.421 177.801 176.519 -0.231 0.000 1.218 440 W CA 0.998 58.203 57.345 -0.233 0.000 1.245 440 W CB -0.849 28.300 29.460 -0.518 0.000 1.126 440 W HN -0.010 nan 8.180 nan 0.000 0.545 441 V N 2.333 121.567 119.914 -1.132 0.000 2.453 441 V HA -0.221 3.884 4.120 -0.025 0.000 0.247 441 V C 2.895 178.698 176.094 -0.485 0.000 1.048 441 V CA 1.966 63.636 62.300 -1.050 0.000 1.049 441 V CB -0.795 30.366 31.823 -1.103 0.000 0.672 441 V HN 0.084 nan 8.190 nan 0.000 0.457 442 R N 0.086 120.382 120.500 -0.340 0.000 2.083 442 R HA -0.240 4.085 4.340 -0.025 0.000 0.237 442 R C 2.381 178.590 176.300 -0.151 0.000 1.137 442 R CA 2.023 58.007 56.100 -0.195 0.000 0.951 442 R CB -0.334 29.886 30.300 -0.134 0.000 0.851 442 R HN 0.669 nan 8.270 nan 0.000 0.434 443 E N 0.864 120.991 120.200 -0.123 0.000 2.051 443 E HA -0.213 4.123 4.350 -0.025 0.000 0.192 443 E C 1.978 178.522 176.600 -0.093 0.000 0.991 443 E CA 0.985 57.343 56.400 -0.070 0.000 0.799 443 E CB -0.063 29.629 29.700 -0.013 0.000 0.748 443 E HN 0.137 nan 8.360 nan 0.000 0.449 444 L N 0.862 122.011 121.223 -0.124 0.000 1.994 444 L HA -0.133 4.192 4.340 -0.025 0.000 0.208 444 L C 2.496 179.219 176.870 -0.246 0.000 1.071 444 L CA 1.957 56.709 54.840 -0.147 0.000 0.745 444 L CB -0.565 41.422 42.059 -0.119 0.000 0.892 444 L HN 0.306 nan 8.230 nan 0.000 0.431 445 V N -2.741 116.983 119.914 -0.316 0.000 3.141 445 V HA 0.107 4.212 4.120 -0.025 0.000 0.265 445 V C 1.860 177.825 176.094 -0.215 0.000 1.126 445 V CA 1.240 63.278 62.300 -0.437 0.000 1.141 445 V CB -1.489 30.082 31.823 -0.421 0.000 0.743 445 V HN 0.456 nan 8.190 nan 0.000 0.492 446 G N 0.675 109.392 108.800 -0.138 0.000 3.233 446 G HA2 0.260 4.205 3.960 -0.025 0.000 0.234 446 G HA3 0.260 4.205 3.960 -0.025 0.000 0.234 446 G C 0.586 175.451 174.900 -0.057 0.000 1.137 446 G CA 0.582 45.642 45.100 -0.067 0.000 0.763 446 G HN 0.767 nan 8.290 nan 0.000 0.549 447 S N -0.821 114.819 115.700 -0.099 0.000 2.687 447 S HA 0.272 4.727 4.470 -0.025 0.000 0.283 447 S C 1.258 175.800 174.600 -0.098 0.000 1.170 447 S CA -0.018 58.131 58.200 -0.085 0.000 1.008 447 S CB 1.044 64.161 63.200 -0.138 0.000 1.026 447 S HN 0.528 nan 8.310 nan 0.000 0.541 448 H N 0.844 119.874 119.070 -0.066 0.000 2.560 448 H HA 0.136 4.679 4.556 -0.023 0.000 0.283 448 H C 1.077 176.341 175.328 -0.107 0.000 1.028 448 H CA 1.301 57.301 56.048 -0.081 0.000 1.221 448 H CB -0.603 29.114 29.762 -0.076 0.000 1.363 448 H HN 0.511 nan 8.280 nan 0.000 0.594 449 L N 0.720 121.557 121.223 -0.642 0.000 2.395 449 L HA 0.084 4.409 4.340 -0.025 0.000 0.218 449 L C 0.463 177.194 176.870 -0.232 0.000 1.130 449 L CA 0.144 54.699 54.840 -0.475 0.000 0.826 449 L CB 0.163 41.967 42.059 -0.426 0.000 0.941 449 L HN 0.397 nan 8.230 nan 0.000 0.451 450 V N -3.664 116.137 119.914 -0.189 0.000 3.102 450 V HA 0.568 4.674 4.120 -0.025 0.000 0.312 450 V C -0.905 175.185 176.094 -0.006 0.000 1.135 450 V CA -0.796 61.444 62.300 -0.100 0.000 1.022 450 V CB 2.283 33.961 31.823 -0.242 0.000 1.056 450 V HN 0.095 nan 8.190 nan 0.000 0.436 451 E N 2.462 122.724 120.200 0.103 0.000 2.316 451 E HA 0.543 4.878 4.350 -0.025 0.000 0.254 451 E C -2.955 173.699 176.600 0.090 0.000 0.902 451 E CA -2.143 54.317 56.400 0.100 0.000 0.801 451 E CB 2.417 32.188 29.700 0.118 0.000 1.270 451 E HN 0.657 nan 8.360 nan 0.000 0.414 452 P HA -0.006 nan 4.420 nan 0.000 0.263 452 P C -0.860 176.294 177.300 -0.243 0.000 1.195 452 P CA -0.082 62.989 63.100 -0.049 0.000 0.762 452 P CB 0.753 32.463 31.700 0.017 0.000 0.799 453 V N 6.115 125.773 119.914 -0.427 0.000 2.467 453 V HA 0.211 4.316 4.120 -0.025 0.000 0.260 453 V C -2.283 173.706 176.094 -0.176 0.000 0.963 453 V CA -1.893 60.175 62.300 -0.388 0.000 0.856 453 V CB 1.035 32.235 31.823 -1.039 0.000 1.087 453 V HN 0.436 nan 8.190 nan 0.000 0.467 454 P HA 0.060 nan 4.420 nan 0.000 0.260 454 P C 0.481 177.882 177.300 0.169 0.000 1.172 454 P CA 0.471 63.572 63.100 0.001 0.000 0.760 454 P CB 0.268 31.960 31.700 -0.014 0.000 0.773 455 K N 0.732 121.173 120.400 0.069 0.000 3.209 455 K HA -0.227 4.078 4.320 -0.025 0.000 0.289 455 K C 0.137 176.791 176.600 0.091 0.000 1.191 455 K CA 0.528 56.886 56.287 0.118 0.000 0.851 455 K CB -2.547 30.068 32.500 0.193 0.000 1.242 455 K HN 0.487 nan 8.250 nan 0.000 0.480 456 F N 1.706 121.473 119.950 -0.304 0.000 2.629 456 F HA 0.081 4.591 4.527 -0.029 0.000 0.369 456 F C 0.699 176.249 175.800 -0.416 0.000 1.125 456 F CA 0.769 58.277 58.000 -0.819 0.000 1.330 456 F CB 0.591 39.110 39.000 -0.800 0.000 1.071 456 F HN 0.082 nan 8.300 nan 0.000 0.595 457 S N 5.373 120.337 115.700 -1.226 0.000 2.672 457 S HA 0.349 4.804 4.470 -0.025 0.000 0.291 457 S C 0.379 174.454 174.600 -0.874 0.000 1.145 457 S CA -0.848 56.944 58.200 -0.679 0.000 1.013 457 S CB 1.392 64.492 63.200 -0.167 0.000 1.017 457 S HN 0.810 nan 8.310 nan 0.000 0.487 458 K N 2.578 122.615 120.400 -0.606 0.000 2.097 458 K HA -0.038 4.267 4.320 -0.025 0.000 0.205 458 K C 1.501 177.968 176.600 -0.221 0.000 1.050 458 K CA 1.345 57.404 56.287 -0.379 0.000 0.938 458 K CB -0.280 32.153 32.500 -0.111 0.000 0.718 458 K HN 0.671 nan 8.250 nan 0.000 0.442 459 F N 2.263 121.895 119.950 -0.531 0.000 2.046 459 F HA -0.189 4.323 4.527 -0.025 0.000 0.297 459 F C 1.839 177.493 175.800 -0.243 0.000 1.123 459 F CA 1.317 58.885 58.000 -0.720 0.000 1.199 459 F CB -0.567 37.810 39.000 -1.039 0.000 0.972 459 F HN -0.130 nan 8.300 nan 0.000 0.474 460 I N -0.359 119.970 120.570 -0.402 0.000 2.208 460 I HA -0.341 3.814 4.170 -0.025 0.000 0.245 460 I C 2.511 178.613 176.117 -0.024 0.000 1.097 460 I CA 1.916 63.056 61.300 -0.267 0.000 1.363 460 I CB -0.754 37.159 38.000 -0.145 0.000 1.051 460 I HN 0.258 nan 8.210 nan 0.000 0.413 461 H N 0.642 119.697 119.070 -0.025 0.000 2.389 461 H HA -0.092 4.450 4.556 -0.024 0.000 0.299 461 H C 2.209 177.543 175.328 0.010 0.000 1.081 461 H CA 1.758 57.872 56.048 0.110 0.000 1.345 461 H CB -0.251 29.561 29.762 0.083 0.000 1.393 461 H HN 0.258 nan 8.280 nan 0.000 0.520 462 G N -0.521 108.285 108.800 0.011 0.000 2.403 462 G HA2 -0.172 3.773 3.960 -0.025 0.000 0.216 462 G HA3 -0.172 3.773 3.960 -0.025 0.000 0.216 462 G C 1.764 176.597 174.900 -0.112 0.000 1.154 462 G CA 0.866 45.965 45.100 -0.001 0.000 0.784 462 G HN 0.353 nan 8.290 nan 0.000 0.538 463 V N 1.514 121.300 119.914 -0.213 0.000 2.307 463 V HA -0.082 4.024 4.120 -0.025 0.000 0.245 463 V C 3.328 179.167 176.094 -0.425 0.000 1.045 463 V CA 1.961 64.047 62.300 -0.358 0.000 1.024 463 V CB -0.785 30.656 31.823 -0.636 0.000 0.651 463 V HN 0.443 nan 8.190 nan 0.000 0.449 464 A N -0.445 122.129 122.820 -0.411 0.000 1.940 464 A HA -0.234 4.071 4.320 -0.025 0.000 0.219 464 A C 2.369 179.800 177.584 -0.256 0.000 1.176 464 A CA 2.639 54.476 52.037 -0.334 0.000 0.631 464 A CB -0.824 18.042 19.000 -0.222 0.000 0.814 464 A HN 0.528 nan 8.150 nan 0.000 0.446 465 T N -0.138 114.260 114.554 -0.260 0.000 2.852 465 T HA 0.076 4.411 4.350 -0.025 0.000 0.256 465 T C 1.804 176.439 174.700 -0.107 0.000 1.038 465 T CA 1.198 63.190 62.100 -0.180 0.000 1.141 465 T CB -0.247 68.515 68.868 -0.177 0.000 0.869 465 T HN 0.335 nan 8.240 nan 0.000 0.439 466 L N 0.289 121.452 121.223 -0.100 0.000 2.179 466 L HA 0.193 4.518 4.340 -0.025 0.000 0.208 466 L C 0.992 177.820 176.870 -0.069 0.000 1.096 466 L CA 0.914 55.715 54.840 -0.064 0.000 0.779 466 L CB -0.145 41.886 42.059 -0.047 0.000 0.922 466 L HN 0.192 nan 8.230 nan 0.000 0.443 467 L N 0.208 121.366 121.223 -0.107 0.000 3.096 467 L HA 0.156 4.482 4.340 -0.025 0.000 0.247 467 L C 1.260 178.061 176.870 -0.116 0.000 1.321 467 L CA -0.155 54.631 54.840 -0.090 0.000 1.044 467 L CB -0.196 41.812 42.059 -0.086 0.000 1.434 467 L HN 0.174 nan 8.230 nan 0.000 0.533 468 N N 0.690 119.333 118.700 -0.095 0.000 2.381 468 N HA -0.145 4.580 4.740 -0.025 0.000 0.182 468 N C 0.633 176.108 175.510 -0.058 0.000 1.025 468 N CA 1.005 54.002 53.050 -0.088 0.000 0.888 468 N CB 0.436 38.880 38.487 -0.070 0.000 0.965 468 N HN 0.447 nan 8.380 nan 0.000 0.438 469 D N -0.020 120.355 120.400 -0.043 0.000 2.328 469 D HA 0.007 4.632 4.640 -0.025 0.000 0.221 469 D C 1.116 177.401 176.300 -0.024 0.000 1.072 469 D CA 0.296 54.280 54.000 -0.026 0.000 0.850 469 D CB 0.558 41.348 40.800 -0.017 0.000 0.922 469 D HN 0.364 nan 8.370 nan 0.000 0.516 470 K N 0.554 120.931 120.400 -0.039 0.000 2.474 470 K HA 0.043 4.348 4.320 -0.025 0.000 0.204 470 K C 0.322 176.909 176.600 -0.022 0.000 1.220 470 K CA 0.030 56.296 56.287 -0.035 0.000 0.966 470 K CB 1.341 33.816 32.500 -0.041 0.000 1.049 470 K HN -0.014 nan 8.250 nan 0.000 0.554 471 V N 1.508 121.391 119.914 -0.052 0.000 2.472 471 V HA 0.411 4.517 4.120 -0.025 0.000 0.290 471 V C -0.879 175.252 176.094 0.062 0.000 1.037 471 V CA -0.421 61.883 62.300 0.007 0.000 0.908 471 V CB 1.511 33.215 31.823 -0.199 0.000 0.985 471 V HN 0.336 nan 8.190 nan 0.000 0.454 472 D N 1.876 122.372 120.400 0.159 0.000 2.623 472 D HA 0.353 4.978 4.640 -0.025 0.000 0.252 472 D C -0.124 176.257 176.300 0.135 0.000 1.294 472 D CA -0.183 53.877 54.000 0.100 0.000 0.824 472 D CB 0.391 41.224 40.800 0.054 0.000 1.070 472 D HN 0.500 nan 8.370 nan 0.000 0.487 473 S N -0.078 115.749 115.700 0.211 0.000 2.668 473 S HA 0.522 4.977 4.470 -0.025 0.000 0.277 473 S C -0.982 173.680 174.600 0.103 0.000 1.170 473 S CA -0.624 57.679 58.200 0.173 0.000 0.994 473 S CB 1.047 64.414 63.200 0.277 0.000 1.051 473 S HN 0.205 nan 8.310 nan 0.000 0.484 474 I N 3.544 124.111 120.570 -0.005 0.000 2.608 474 I HA 0.456 4.611 4.170 -0.025 0.000 0.295 474 I C -2.298 173.678 176.117 -0.236 0.000 1.049 474 I CA -2.460 58.780 61.300 -0.100 0.000 1.063 474 I CB 2.175 40.115 38.000 -0.099 0.000 1.248 474 I HN 0.364 nan 8.210 nan 0.000 0.424 475 P HA 0.044 nan 4.420 nan 0.000 0.268 475 P C 0.591 177.475 177.300 -0.694 0.000 1.208 475 P CA -0.153 62.434 63.100 -0.856 0.000 0.777 475 P CB 0.260 30.762 31.700 -1.997 0.000 0.875 476 F N 1.012 120.703 119.950 -0.431 0.000 2.063 476 F HA -0.216 4.296 4.527 -0.026 0.000 0.298 476 F C 1.800 177.568 175.800 -0.055 0.000 1.109 476 F CA 0.792 58.697 58.000 -0.158 0.000 1.212 476 F CB -1.926 37.061 39.000 -0.022 0.000 0.973 476 F HN 0.433 nan 8.300 nan 0.000 0.480 477 W N 1.620 122.495 121.300 -0.708 0.000 2.662 477 W HA 0.191 4.839 4.660 -0.020 0.000 0.249 477 W C 0.095 176.706 176.519 0.153 0.000 1.251 477 W CA -0.244 56.942 57.345 -0.264 0.000 1.277 477 W CB -1.144 28.084 29.460 -0.388 0.000 1.140 477 W HN 0.087 nan 8.180 nan 0.000 0.645 478 L N 0.493 121.666 121.223 -0.082 0.000 2.578 478 L HA 0.458 4.783 4.340 -0.025 0.000 0.259 478 L C -0.889 176.020 176.870 0.065 0.000 1.082 478 L CA -2.388 52.495 54.840 0.070 0.000 0.843 478 L CB -0.353 41.656 42.059 -0.083 0.000 1.535 478 L HN -0.368 nan 8.230 nan 0.000 0.510 479 P HA 0.000 nan 4.420 nan 0.000 0.216 479 P CA 0.000 63.130 63.100 0.051 0.000 0.800 479 P CB 0.000 31.715 31.700 0.025 0.000 0.726