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 2v9t_1_B DATA FIRST_RESID 269 DATA SEQUENCE GSLHcPAAcT cSNNIVDcRG KGLTEIPTNL PETITEIRLE QNTIKVIPPG DATA SEQUENCE AFSPYKKLRR IDLSNNQISE LAPDAFQGLR SLNSLVLYGN KITELPKSLF DATA SEQUENCE EGLFSLQLLL LNANKINCLR VDAFQDLHNL NLLSLYDNKL QTIAKGTFSP DATA SEQUENCE LRAIQTMHLA QNPFIcDcHL KWLADYLHTN PIETSGARcT SPRRLANKRI DATA SEQUENCE GQIKSKKFRc 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 269 G HA2 0.000 nan 3.960 nan 0.000 0.244 269 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 269 G C 0.000 174.925 174.900 0.042 0.000 0.946 269 G CA 0.000 45.153 45.100 0.089 0.000 0.502 270 S N -1.061 114.647 115.700 0.013 0.000 2.713 270 S HA 0.727 5.206 4.470 0.015 0.000 0.277 270 S C -0.039 174.370 174.600 -0.320 0.000 1.168 270 S CA -0.637 57.477 58.200 -0.143 0.000 0.994 270 S CB 1.516 64.610 63.200 -0.177 0.000 1.054 270 S HN 1.399 nan 8.310 nan 0.000 0.555 271 L N 1.265 122.298 121.223 -0.316 0.000 2.360 271 L HA 0.357 4.706 4.340 0.015 0.000 0.276 271 L C -0.252 176.342 176.870 -0.460 0.000 1.121 271 L CA 0.592 55.272 54.840 -0.267 0.000 0.845 271 L CB -0.190 41.788 42.059 -0.135 0.000 1.143 271 L HN 0.815 nan 8.230 nan 0.000 0.452 272 H N 2.898 121.980 119.070 0.021 0.000 2.567 272 H HA 0.283 4.848 4.556 0.015 0.000 0.267 272 H C -0.524 174.813 175.328 0.015 0.000 1.148 272 H CA -0.345 55.718 56.048 0.026 0.000 1.031 272 H CB 0.592 30.379 29.762 0.042 0.000 1.691 272 H HN 0.596 nan 8.280 nan 0.000 0.588 273 c N 2.898 121.536 118.600 0.064 0.000 2.298 273 c HA 0.443 5.022 4.570 0.015 0.000 0.323 273 c C -2.240 171.862 174.090 0.019 0.000 1.284 273 c CA -2.173 54.180 56.329 0.039 0.000 1.577 273 c CB -0.105 42.421 42.510 0.027 0.000 2.249 273 c HN 0.261 nan 8.230 nan 0.000 0.497 274 P HA 0.187 nan 4.420 nan 0.000 0.268 274 P C 0.329 177.632 177.300 0.006 0.000 1.205 274 P CA 0.220 63.327 63.100 0.011 0.000 0.771 274 P CB 0.703 32.409 31.700 0.011 0.000 0.858 275 A N 3.263 126.085 122.820 0.002 0.000 2.019 275 A HA -0.108 4.221 4.320 0.015 0.000 0.219 275 A C 2.019 179.605 177.584 0.003 0.000 1.164 275 A CA 1.869 53.907 52.037 0.001 0.000 0.644 275 A CB -1.320 17.680 19.000 -0.001 0.000 0.805 275 A HN 0.564 nan 8.150 nan 0.000 0.449 276 A N -1.484 121.338 122.820 0.004 0.000 2.066 276 A HA 0.159 4.488 4.320 0.015 0.000 0.218 276 A C 1.195 178.783 177.584 0.005 0.000 1.157 276 A CA 0.973 53.013 52.037 0.005 0.000 0.670 276 A CB -0.681 18.323 19.000 0.006 0.000 0.804 276 A HN 0.546 nan 8.150 nan 0.000 0.453 277 c N -1.199 117.404 118.600 0.005 0.000 2.380 277 c HA 0.712 5.291 4.570 0.015 0.000 0.393 277 c C 0.704 174.797 174.090 0.004 0.000 1.284 277 c CA -0.041 56.291 56.329 0.005 0.000 2.033 277 c CB 1.243 43.755 42.510 0.004 0.000 2.165 277 c HN 0.573 nan 8.230 nan 0.000 0.540 278 T N -1.695 112.861 114.554 0.004 0.000 2.863 278 T HA 0.596 4.955 4.350 0.015 0.000 0.285 278 T C -1.003 173.699 174.700 0.004 0.000 1.009 278 T CA -0.492 61.610 62.100 0.004 0.000 0.989 278 T CB 0.720 69.590 68.868 0.004 0.000 1.004 278 T HN 0.726 nan 8.240 nan 0.000 0.455 279 c N 2.821 121.425 118.600 0.007 0.000 2.293 279 c HA 0.813 5.392 4.570 0.015 0.000 0.323 279 c C 0.381 174.476 174.090 0.009 0.000 1.240 279 c CA -0.706 55.627 56.329 0.007 0.000 1.497 279 c CB -0.080 42.439 42.510 0.014 0.000 2.171 279 c HN 0.986 nan 8.230 nan 0.000 0.465 280 S N 3.099 118.803 115.700 0.006 0.000 2.605 280 S HA 0.469 4.949 4.470 0.015 0.000 0.308 280 S C -0.043 174.561 174.600 0.007 0.000 1.113 280 S CA -0.245 57.959 58.200 0.007 0.000 1.049 280 S CB 0.203 63.406 63.200 0.005 0.000 1.001 280 S HN 0.908 nan 8.310 nan 0.000 0.480 281 N N 4.466 123.172 118.700 0.010 0.000 2.705 281 N HA -0.201 4.548 4.740 0.015 0.000 0.255 281 N C -0.048 175.467 175.510 0.009 0.000 1.008 281 N CA 1.303 54.359 53.050 0.010 0.000 0.742 281 N CB -1.647 36.845 38.487 0.008 0.000 0.906 281 N HN 0.799 nan 8.380 nan 0.000 0.541 282 N N -2.235 116.471 118.700 0.011 0.000 2.828 282 N HA -0.235 4.514 4.740 0.015 0.000 0.248 282 N C -0.680 174.829 175.510 -0.002 0.000 1.044 282 N CA 1.495 54.550 53.050 0.008 0.000 0.851 282 N CB -1.265 37.231 38.487 0.015 0.000 1.136 282 N HN 0.650 nan 8.380 nan 0.000 0.572 283 I N 1.214 121.783 120.570 -0.003 0.000 2.312 283 I HA 0.224 4.403 4.170 0.015 0.000 0.290 283 I C 0.236 176.347 176.117 -0.011 0.000 1.008 283 I CA -0.586 60.709 61.300 -0.008 0.000 1.226 283 I CB 1.582 39.579 38.000 -0.006 0.000 1.371 283 I HN -0.277 nan 8.210 nan 0.000 0.468 284 V N 5.525 125.427 119.914 -0.019 0.000 2.328 284 V HA 0.261 4.390 4.120 0.015 0.000 0.278 284 V C -0.391 175.696 176.094 -0.012 0.000 1.021 284 V CA -0.484 61.805 62.300 -0.018 0.000 0.838 284 V CB 1.496 33.297 31.823 -0.036 0.000 0.999 284 V HN 0.590 nan 8.190 nan 0.000 0.447 285 D N 3.818 124.215 120.400 -0.005 0.000 2.392 285 D HA 0.350 4.999 4.640 0.015 0.000 0.228 285 D C -0.028 176.273 176.300 0.002 0.000 1.074 285 D CA -0.257 53.742 54.000 -0.002 0.000 0.838 285 D CB 1.492 42.291 40.800 -0.001 0.000 1.067 285 D HN 0.525 nan 8.370 nan 0.000 0.511 286 c N 4.602 123.204 118.600 0.005 0.000 2.976 286 c HA 0.313 4.892 4.570 0.015 0.000 0.274 286 c C 0.786 174.882 174.090 0.010 0.000 1.487 286 c CA -0.527 55.807 56.329 0.009 0.000 1.789 286 c CB -1.060 41.459 42.510 0.014 0.000 2.771 286 c HN 0.428 nan 8.230 nan 0.000 0.551 287 R N 0.900 121.404 120.500 0.007 0.000 2.590 287 R HA 0.401 4.750 4.340 0.015 0.000 0.274 287 R C 1.253 177.559 176.300 0.009 0.000 1.061 287 R CA 1.056 57.160 56.100 0.006 0.000 1.081 287 R CB 0.112 30.414 30.300 0.004 0.000 0.984 287 R HN 0.495 nan 8.270 nan 0.000 0.448 288 G N 2.062 110.869 108.800 0.011 0.000 2.273 288 G HA2 -0.269 3.700 3.960 0.015 0.000 0.280 288 G HA3 -0.269 3.700 3.960 0.015 0.000 0.280 288 G C 0.338 175.245 174.900 0.011 0.000 1.047 288 G CA 0.061 45.169 45.100 0.012 0.000 0.869 288 G HN 0.503 nan 8.290 nan 0.000 0.502 289 K N -0.258 120.149 120.400 0.011 0.000 2.438 289 K HA 0.365 4.694 4.320 0.015 0.000 0.205 289 K C 1.621 178.228 176.600 0.011 0.000 1.033 289 K CA 0.261 56.554 56.287 0.010 0.000 1.089 289 K CB 0.520 33.026 32.500 0.010 0.000 0.857 289 K HN 1.410 nan 8.250 nan 0.000 0.522 290 G N 2.117 110.924 108.800 0.012 0.000 2.198 290 G HA2 -0.269 3.700 3.960 0.015 0.000 0.260 290 G HA3 -0.269 3.700 3.960 0.015 0.000 0.260 290 G C 0.087 174.994 174.900 0.012 0.000 1.025 290 G CA 0.123 45.230 45.100 0.012 0.000 0.769 290 G HN 0.245 nan 8.290 nan 0.000 0.507 291 L N 0.252 121.483 121.223 0.013 0.000 2.416 291 L HA 0.402 4.751 4.340 0.015 0.000 0.272 291 L C 1.900 178.779 176.870 0.014 0.000 1.161 291 L CA 0.357 55.204 54.840 0.013 0.000 0.845 291 L CB 0.906 42.974 42.059 0.015 0.000 1.119 291 L HN 0.355 nan 8.230 nan 0.000 0.464 292 T N -2.330 112.230 114.554 0.010 0.000 3.022 292 T HA 0.132 4.491 4.350 0.015 0.000 0.250 292 T C 0.290 174.994 174.700 0.006 0.000 1.060 292 T CA -0.264 61.841 62.100 0.009 0.000 1.013 292 T CB 0.081 68.953 68.868 0.006 0.000 0.982 292 T HN 0.723 nan 8.240 nan 0.000 0.508 293 E N 0.766 120.968 120.200 0.003 0.000 2.429 293 E HA 0.506 4.865 4.350 0.015 0.000 0.276 293 E C -1.226 175.371 176.600 -0.004 0.000 0.953 293 E CA -1.271 55.126 56.400 -0.006 0.000 0.787 293 E CB 1.403 31.093 29.700 -0.016 0.000 1.307 293 E HN 0.190 nan 8.360 nan 0.000 0.458 294 I N 1.790 122.346 120.570 -0.023 0.000 2.598 294 I HA 0.098 4.277 4.170 0.015 0.000 0.284 294 I C -1.998 174.103 176.117 -0.027 0.000 1.140 294 I CA -1.560 59.724 61.300 -0.027 0.000 1.420 294 I CB -0.010 37.917 38.000 -0.122 0.000 1.387 294 I HN 0.273 nan 8.210 nan 0.000 0.553 295 P HA 0.065 nan 4.420 nan 0.000 0.268 295 P C -0.336 176.972 177.300 0.012 0.000 1.204 295 P CA -0.212 62.890 63.100 0.003 0.000 0.768 295 P CB 0.442 32.146 31.700 0.007 0.000 0.842 296 T N -1.009 113.563 114.554 0.030 0.000 2.912 296 T HA 0.342 4.701 4.350 0.015 0.000 0.280 296 T C 0.531 175.301 174.700 0.118 0.000 0.989 296 T CA -0.582 61.560 62.100 0.070 0.000 0.995 296 T CB 0.438 69.330 68.868 0.039 0.000 1.077 296 T HN 0.471 nan 8.240 nan 0.000 0.531 297 N N -0.814 117.998 118.700 0.187 0.000 2.818 297 N HA -0.141 4.608 4.740 0.015 0.000 0.250 297 N C -0.528 175.132 175.510 0.251 0.000 1.108 297 N CA 0.421 53.602 53.050 0.218 0.000 0.745 297 N CB -2.033 36.566 38.487 0.188 0.000 1.104 297 N HN 0.742 nan 8.380 nan 0.000 0.557 298 L N -0.222 121.130 121.223 0.216 0.000 2.476 298 L HA 0.374 4.723 4.340 0.015 0.000 0.255 298 L C -1.336 175.598 176.870 0.107 0.000 1.218 298 L CA -1.545 53.325 54.840 0.051 0.000 0.819 298 L CB -0.098 41.772 42.059 -0.316 0.000 1.119 298 L HN 0.043 nan 8.230 nan 0.000 0.485 299 P HA -0.010 nan 4.420 nan 0.000 0.268 299 P C -0.079 177.276 177.300 0.091 0.000 1.204 299 P CA -0.133 62.983 63.100 0.027 0.000 0.768 299 P CB 0.393 32.116 31.700 0.038 0.000 0.842 300 E N 1.107 121.343 120.200 0.060 0.000 2.333 300 E HA -0.155 4.204 4.350 0.015 0.000 0.198 300 E C 0.690 177.372 176.600 0.136 0.000 1.007 300 E CA 1.316 57.800 56.400 0.141 0.000 0.845 300 E CB -0.749 28.964 29.700 0.022 0.000 0.766 300 E HN 0.445 nan 8.360 nan 0.000 0.507 301 T N -0.754 113.848 114.554 0.079 0.000 3.107 301 T HA 0.162 4.521 4.350 0.015 0.000 0.249 301 T C 0.954 175.688 174.700 0.058 0.000 1.096 301 T CA -0.483 61.654 62.100 0.062 0.000 1.012 301 T CB -0.358 68.534 68.868 0.039 0.000 0.977 301 T HN 0.224 nan 8.240 nan 0.000 0.527 302 I N 3.748 124.352 120.570 0.056 0.000 2.826 302 I HA -0.046 4.133 4.170 0.015 0.000 0.295 302 I C 1.506 177.642 176.117 0.031 0.000 1.213 302 I CA 0.705 62.010 61.300 0.008 0.000 1.436 302 I CB 0.913 38.856 38.000 -0.097 0.000 1.348 302 I HN 0.385 nan 8.210 nan 0.000 0.570 303 T N 2.526 117.088 114.554 0.014 0.000 3.001 303 T HA 0.239 4.598 4.350 0.015 0.000 0.251 303 T C 0.332 175.032 174.700 -0.001 0.000 1.040 303 T CA -0.214 61.897 62.100 0.018 0.000 0.985 303 T CB 0.090 68.966 68.868 0.014 0.000 1.011 303 T HN 0.715 nan 8.240 nan 0.000 0.509 304 E N -0.053 120.138 120.200 -0.015 0.000 2.311 304 E HA 0.538 4.897 4.350 0.015 0.000 0.281 304 E C -2.164 174.415 176.600 -0.034 0.000 0.905 304 E CA -0.944 55.439 56.400 -0.027 0.000 0.778 304 E CB 2.083 31.770 29.700 -0.022 0.000 1.240 304 E HN 0.227 nan 8.360 nan 0.000 0.410 305 I N 3.970 124.515 120.570 -0.040 0.000 2.418 305 I HA 0.426 4.605 4.170 0.015 0.000 0.287 305 I C -1.393 174.714 176.117 -0.017 0.000 1.008 305 I CA -0.505 60.782 61.300 -0.020 0.000 1.104 305 I CB 0.962 38.978 38.000 0.028 0.000 1.264 305 I HN 0.421 nan 8.210 nan 0.000 0.438 306 R N 7.956 128.452 120.500 -0.007 0.000 2.272 306 R HA 0.426 4.775 4.340 0.015 0.000 0.323 306 R C -0.479 175.824 176.300 0.005 0.000 1.002 306 R CA -0.315 55.778 56.100 -0.011 0.000 0.900 306 R CB 0.949 31.241 30.300 -0.014 0.000 1.151 306 R HN 0.725 nan 8.270 nan 0.000 0.507 307 L N 1.894 123.124 121.223 0.012 0.000 3.014 307 L HA 0.118 4.467 4.340 0.015 0.000 0.263 307 L C 0.874 177.748 176.870 0.007 0.000 1.207 307 L CA -0.131 54.727 54.840 0.029 0.000 1.017 307 L CB 0.348 42.455 42.059 0.079 0.000 1.360 307 L HN 0.451 nan 8.230 nan 0.000 0.560 308 E N 0.619 120.807 120.200 -0.020 0.000 2.418 308 E HA -0.039 4.320 4.350 0.015 0.000 0.261 308 E C -0.430 176.163 176.600 -0.012 0.000 1.070 308 E CA -0.181 56.194 56.400 -0.041 0.000 0.931 308 E CB 0.453 30.107 29.700 -0.076 0.000 0.954 308 E HN 0.243 nan 8.360 nan 0.000 0.439 309 Q N 0.135 119.931 119.800 -0.007 0.000 2.478 309 Q HA -0.156 4.193 4.340 0.015 0.000 0.286 309 Q C -0.521 175.488 176.000 0.015 0.000 1.299 309 Q CA 0.650 56.460 55.803 0.012 0.000 0.826 309 Q CB -1.176 27.572 28.738 0.016 0.000 1.199 309 Q HN 0.591 nan 8.270 nan 0.000 0.451 310 N N -0.992 117.717 118.700 0.016 0.000 3.124 310 N HA 0.433 5.182 4.740 0.015 0.000 0.350 310 N C 0.185 175.708 175.510 0.022 0.000 1.411 310 N CA -0.211 52.850 53.050 0.019 0.000 0.729 310 N CB 0.938 39.438 38.487 0.022 0.000 1.379 310 N HN 0.015 nan 8.380 nan 0.000 0.599 311 T N 0.292 114.859 114.554 0.022 0.000 3.355 311 T HA 0.438 4.797 4.350 0.015 0.000 0.276 311 T C 0.529 175.243 174.700 0.023 0.000 1.003 311 T CA -0.214 61.899 62.100 0.022 0.000 0.943 311 T CB -0.302 68.577 68.868 0.017 0.000 1.158 311 T HN 0.271 nan 8.240 nan 0.000 0.513 312 I N 1.819 122.406 120.570 0.029 0.000 2.556 312 I HA 0.185 4.364 4.170 0.015 0.000 0.284 312 I C 1.291 177.427 176.117 0.032 0.000 1.114 312 I CA 0.080 61.398 61.300 0.031 0.000 1.418 312 I CB 1.216 39.244 38.000 0.046 0.000 1.394 312 I HN 0.097 nan 8.210 nan 0.000 0.552 313 K N 4.031 124.445 120.400 0.024 0.000 2.365 313 K HA 0.288 4.617 4.320 0.015 0.000 0.195 313 K C -0.511 176.102 176.600 0.023 0.000 1.079 313 K CA 0.426 56.727 56.287 0.023 0.000 0.979 313 K CB 0.850 33.359 32.500 0.015 0.000 0.929 313 K HN 0.361 nan 8.250 nan 0.000 0.523 314 V N 2.374 122.297 119.914 0.015 0.000 2.733 314 V HA 0.282 4.412 4.120 0.015 0.000 0.306 314 V C -1.056 175.036 176.094 -0.003 0.000 1.084 314 V CA -0.919 61.384 62.300 0.004 0.000 0.905 314 V CB 2.297 34.113 31.823 -0.011 0.000 1.010 314 V HN 0.048 nan 8.190 nan 0.000 0.424 315 I N 6.666 127.233 120.570 -0.004 0.000 2.291 315 I HA 0.378 4.557 4.170 0.015 0.000 0.290 315 I C -2.126 173.933 176.117 -0.097 0.000 1.050 315 I CA -2.353 58.924 61.300 -0.038 0.000 1.245 315 I CB 1.180 39.188 38.000 0.013 0.000 1.405 315 I HN 0.393 nan 8.210 nan 0.000 0.478 316 P HA 0.328 nan 4.420 nan 0.000 0.276 316 P C -2.681 174.531 177.300 -0.145 0.000 1.261 316 P CA -1.956 61.073 63.100 -0.118 0.000 0.800 316 P CB -0.389 31.244 31.700 -0.112 0.000 1.066 317 P HA -0.029 nan 4.420 nan 0.000 0.261 317 P C 0.975 178.196 177.300 -0.132 0.000 1.173 317 P CA 1.658 64.691 63.100 -0.112 0.000 0.760 317 P CB -0.479 31.172 31.700 -0.082 0.000 0.783 318 G N 3.353 112.073 108.800 -0.133 0.000 2.296 318 G HA2 -0.326 3.643 3.960 0.015 0.000 0.282 318 G HA3 -0.326 3.643 3.960 0.015 0.000 0.282 318 G C 1.273 176.070 174.900 -0.172 0.000 1.014 318 G CA 0.501 45.526 45.100 -0.125 0.000 0.812 318 G HN 0.678 nan 8.290 nan 0.000 0.508 319 A N -0.652 122.007 122.820 -0.269 0.000 1.915 319 A HA 0.040 4.369 4.320 0.015 0.000 0.220 319 A C 1.884 179.150 177.584 -0.530 0.000 1.198 319 A CA 2.218 53.968 52.037 -0.479 0.000 0.647 319 A CB -0.373 18.189 19.000 -0.731 0.000 0.825 319 A HN 0.884 nan 8.150 nan 0.000 0.456 320 F N -0.952 119.010 119.950 0.018 0.000 2.704 320 F HA 0.138 4.675 4.527 0.016 0.000 0.304 320 F C 2.325 178.202 175.800 0.128 0.000 1.094 320 F CA 0.463 58.582 58.000 0.199 0.000 1.275 320 F CB 0.113 39.264 39.000 0.250 0.000 1.073 320 F HN 0.052 nan 8.300 nan 0.000 0.586 321 S N 1.253 117.021 115.700 0.114 0.000 2.387 321 S HA -0.151 4.328 4.470 0.015 0.000 0.230 321 S C -0.685 173.873 174.600 -0.069 0.000 1.035 321 S CA 1.486 59.711 58.200 0.041 0.000 1.014 321 S CB -1.146 62.045 63.200 -0.015 0.000 0.836 321 S HN 0.250 nan 8.310 nan 0.000 0.466 322 P HA -0.023 nan 4.420 nan 0.000 0.226 322 P C -0.331 176.713 177.300 -0.426 0.000 1.153 322 P CA 0.774 63.594 63.100 -0.467 0.000 0.777 322 P CB -0.128 31.108 31.700 -0.773 0.000 0.794 323 Y N -0.063 120.290 120.300 0.088 0.000 2.907 323 Y HA 0.199 4.758 4.550 0.015 0.000 0.332 323 Y C 1.488 177.442 175.900 0.089 0.000 1.211 323 Y CA -0.790 57.364 58.100 0.090 0.000 1.387 323 Y CB 0.339 38.879 38.460 0.133 0.000 1.396 323 Y HN -0.259 nan 8.280 nan 0.000 0.519 324 K N 1.031 121.521 120.400 0.150 0.000 2.283 324 K HA -0.077 4.252 4.320 0.015 0.000 0.202 324 K C 0.977 177.644 176.600 0.110 0.000 1.048 324 K CA 0.851 57.204 56.287 0.111 0.000 0.948 324 K CB 0.101 32.641 32.500 0.067 0.000 0.742 324 K HN 0.534 nan 8.250 nan 0.000 0.458 325 K N 0.493 120.965 120.400 0.120 0.000 2.404 325 K HA 0.185 4.514 4.320 0.015 0.000 0.194 325 K C 0.234 176.887 176.600 0.087 0.000 1.023 325 K CA -0.206 56.135 56.287 0.089 0.000 1.094 325 K CB 0.174 32.719 32.500 0.074 0.000 0.841 325 K HN 0.002 nan 8.250 nan 0.000 0.523 326 L N 1.661 122.957 121.223 0.122 0.000 2.628 326 L HA -0.066 4.283 4.340 0.015 0.000 0.274 326 L C 1.267 178.163 176.870 0.044 0.000 1.209 326 L CA 0.520 55.412 54.840 0.088 0.000 0.930 326 L CB 0.336 42.472 42.059 0.127 0.000 1.183 326 L HN 0.186 nan 8.230 nan 0.000 0.492 327 R N 2.433 122.940 120.500 0.012 0.000 2.279 327 R HA 0.198 4.547 4.340 0.015 0.000 0.195 327 R C 0.430 176.705 176.300 -0.041 0.000 0.905 327 R CA -0.048 56.047 56.100 -0.009 0.000 1.044 327 R CB 0.590 30.887 30.300 -0.005 0.000 1.056 327 R HN 0.488 nan 8.270 nan 0.000 0.535 328 R N 1.046 121.514 120.500 -0.053 0.000 2.533 328 R HA 0.398 4.747 4.340 0.015 0.000 0.288 328 R C -1.626 174.605 176.300 -0.115 0.000 1.039 328 R CA -0.376 55.674 56.100 -0.082 0.000 0.909 328 R CB 1.281 31.546 30.300 -0.059 0.000 1.195 328 R HN -0.050 nan 8.270 nan 0.000 0.438 329 I N 3.325 123.791 120.570 -0.173 0.000 2.418 329 I HA 0.265 4.444 4.170 0.015 0.000 0.287 329 I C -0.923 175.088 176.117 -0.176 0.000 1.008 329 I CA -0.679 60.475 61.300 -0.242 0.000 1.104 329 I CB 1.976 39.712 38.000 -0.439 0.000 1.264 329 I HN 0.497 nan 8.210 nan 0.000 0.438 330 D N 7.423 127.749 120.400 -0.124 0.000 2.425 330 D HA 0.398 5.047 4.640 0.015 0.000 0.240 330 D C -0.274 175.979 176.300 -0.079 0.000 1.080 330 D CA -0.218 53.715 54.000 -0.113 0.000 0.836 330 D CB 1.852 42.591 40.800 -0.101 0.000 1.125 330 D HN 0.435 nan 8.370 nan 0.000 0.525 331 L N 2.659 123.832 121.223 -0.083 0.000 3.168 331 L HA 0.125 4.474 4.340 0.015 0.000 0.277 331 L C 0.724 177.537 176.870 -0.095 0.000 1.245 331 L CA -0.283 54.543 54.840 -0.024 0.000 1.035 331 L CB 0.466 42.571 42.059 0.076 0.000 1.399 331 L HN 0.263 nan 8.230 nan 0.000 0.580 332 S N -0.862 114.688 115.700 -0.250 0.000 2.579 332 S HA 0.114 4.593 4.470 0.015 0.000 0.275 332 S C 0.798 175.284 174.600 -0.191 0.000 1.345 332 S CA -0.435 57.506 58.200 -0.431 0.000 1.031 332 S CB 0.489 62.997 63.200 -1.154 0.000 0.892 332 S HN 0.452 nan 8.310 nan 0.000 0.529 333 N N 1.422 120.074 118.700 -0.079 0.000 2.738 333 N HA -0.148 4.602 4.740 0.015 0.000 0.249 333 N C -0.474 175.046 175.510 0.015 0.000 1.047 333 N CA 0.697 53.759 53.050 0.021 0.000 0.707 333 N CB -1.645 36.870 38.487 0.047 0.000 0.937 333 N HN 0.726 nan 8.380 nan 0.000 0.545 334 N N 0.323 119.034 118.700 0.019 0.000 2.909 334 N HA 0.273 5.022 4.740 0.015 0.000 0.326 334 N C 0.287 175.821 175.510 0.040 0.000 1.368 334 N CA -0.316 52.753 53.050 0.031 0.000 0.797 334 N CB 0.406 38.915 38.487 0.036 0.000 1.150 334 N HN 0.160 nan 8.380 nan 0.000 0.550 335 Q N 0.637 120.461 119.800 0.040 0.000 2.158 335 Q HA 0.413 4.762 4.340 0.015 0.000 0.306 335 Q C -0.773 175.253 176.000 0.043 0.000 0.878 335 Q CA -0.179 55.648 55.803 0.040 0.000 1.136 335 Q CB 0.420 29.177 28.738 0.031 0.000 1.253 335 Q HN 0.425 nan 8.270 nan 0.000 0.441 336 I N 1.501 122.103 120.570 0.054 0.000 2.587 336 I HA -0.067 4.112 4.170 0.015 0.000 0.284 336 I C 1.209 177.359 176.117 0.055 0.000 1.134 336 I CA 0.465 61.800 61.300 0.059 0.000 1.410 336 I CB 0.924 38.973 38.000 0.083 0.000 1.392 336 I HN 0.265 nan 8.210 nan 0.000 0.545 337 S N 3.704 119.429 115.700 0.041 0.000 2.540 337 S HA 0.209 4.688 4.470 0.015 0.000 0.222 337 S C 0.250 174.867 174.600 0.029 0.000 1.008 337 S CA -0.405 57.816 58.200 0.034 0.000 0.939 337 S CB 0.292 63.507 63.200 0.024 0.000 0.865 337 S HN 0.733 nan 8.310 nan 0.000 0.499 338 E N 0.277 120.493 120.200 0.027 0.000 2.321 338 E HA 0.568 4.927 4.350 0.015 0.000 0.281 338 E C -2.169 174.439 176.600 0.014 0.000 0.910 338 E CA -0.792 55.616 56.400 0.013 0.000 0.770 338 E CB 1.407 31.106 29.700 -0.001 0.000 1.225 338 E HN 0.239 nan 8.360 nan 0.000 0.417 339 L N 2.601 123.827 121.223 0.005 0.000 2.386 339 L HA 0.664 5.013 4.340 0.015 0.000 0.271 339 L C -0.069 176.767 176.870 -0.057 0.000 0.993 339 L CA -0.631 54.201 54.840 -0.014 0.000 0.819 339 L CB 1.895 43.973 42.059 0.031 0.000 1.294 339 L HN 0.658 nan 8.230 nan 0.000 0.414 340 A N 4.146 126.911 122.820 -0.092 0.000 2.462 340 A HA 0.459 4.788 4.320 0.015 0.000 0.243 340 A C -1.508 176.007 177.584 -0.115 0.000 1.076 340 A CA -0.827 51.150 52.037 -0.100 0.000 0.773 340 A CB -0.152 18.781 19.000 -0.111 0.000 1.010 340 A HN 0.670 nan 8.150 nan 0.000 0.493 341 P HA -0.143 nan 4.420 nan 0.000 0.219 341 P C 0.349 177.603 177.300 -0.077 0.000 1.146 341 P CA 1.556 64.603 63.100 -0.088 0.000 0.808 341 P CB -0.022 31.635 31.700 -0.071 0.000 0.779 342 D N -1.021 119.330 120.400 -0.082 0.000 2.395 342 D HA 0.181 4.830 4.640 0.015 0.000 0.226 342 D C 1.410 177.643 176.300 -0.111 0.000 1.146 342 D CA -0.302 53.660 54.000 -0.063 0.000 0.830 342 D CB -0.591 40.181 40.800 -0.046 0.000 0.958 342 D HN 0.015 nan 8.370 nan 0.000 0.501 343 A N 0.005 122.677 122.820 -0.247 0.000 2.024 343 A HA -0.065 4.264 4.320 0.015 0.000 0.220 343 A C 1.165 178.464 177.584 -0.475 0.000 1.164 343 A CA 0.772 52.523 52.037 -0.478 0.000 0.643 343 A CB -0.714 17.822 19.000 -0.774 0.000 0.806 343 A HN 0.328 nan 8.150 nan 0.000 0.451 344 F N -0.989 119.059 119.950 0.162 0.000 2.735 344 F HA 0.261 4.797 4.527 0.016 0.000 0.308 344 F C 0.651 176.518 175.800 0.112 0.000 1.112 344 F CA -0.581 57.526 58.000 0.178 0.000 1.235 344 F CB 0.184 39.282 39.000 0.163 0.000 1.027 344 F HN 0.164 nan 8.300 nan 0.000 0.528 345 Q N 1.144 121.044 119.800 0.167 0.000 2.300 345 Q HA 0.330 4.679 4.340 0.015 0.000 0.280 345 Q C 1.228 177.294 176.000 0.111 0.000 1.033 345 Q CA 1.155 57.025 55.803 0.112 0.000 0.903 345 Q CB 0.661 29.429 28.738 0.049 0.000 1.195 345 Q HN 0.620 nan 8.270 nan 0.000 0.386 346 G N 3.692 112.557 108.800 0.107 0.000 2.147 346 G HA2 -0.236 3.733 3.960 0.015 0.000 0.244 346 G HA3 -0.236 3.733 3.960 0.015 0.000 0.244 346 G C -0.260 174.709 174.900 0.115 0.000 1.005 346 G CA 0.084 45.243 45.100 0.098 0.000 0.713 346 G HN 0.551 nan 8.290 nan 0.000 0.515 347 L N 0.189 121.496 121.223 0.141 0.000 2.262 347 L HA 0.511 4.860 4.340 0.015 0.000 0.288 347 L C 1.300 178.244 176.870 0.123 0.000 1.035 347 L CA -0.970 53.955 54.840 0.141 0.000 0.820 347 L CB 1.149 43.314 42.059 0.177 0.000 1.204 347 L HN -0.010 nan 8.230 nan 0.000 0.424 348 R N 0.782 121.354 120.500 0.119 0.000 2.437 348 R HA 0.194 4.543 4.340 0.015 0.000 0.257 348 R C 0.676 177.039 176.300 0.105 0.000 0.927 348 R CA 0.060 56.242 56.100 0.137 0.000 1.078 348 R CB 0.784 31.170 30.300 0.144 0.000 1.161 348 R HN 0.479 nan 8.270 nan 0.000 0.529 349 S N 0.378 116.127 115.700 0.082 0.000 2.603 349 S HA 0.154 4.633 4.470 0.015 0.000 0.232 349 S C 0.306 174.927 174.600 0.036 0.000 1.016 349 S CA -0.479 57.757 58.200 0.059 0.000 0.976 349 S CB 0.472 63.705 63.200 0.056 0.000 0.921 349 S HN 0.055 nan 8.310 nan 0.000 0.516 350 L N 3.601 124.843 121.223 0.031 0.000 2.462 350 L HA 0.272 4.621 4.340 0.015 0.000 0.272 350 L C 1.072 177.918 176.870 -0.039 0.000 1.166 350 L CA 0.524 55.356 54.840 -0.013 0.000 0.880 350 L CB 0.315 42.356 42.059 -0.030 0.000 1.142 350 L HN 0.097 nan 8.230 nan 0.000 0.473 351 N N 1.465 120.133 118.700 -0.054 0.000 2.460 351 N HA 0.022 4.771 4.740 0.015 0.000 0.193 351 N C -0.386 175.069 175.510 -0.091 0.000 1.080 351 N CA 0.651 53.666 53.050 -0.057 0.000 0.869 351 N CB 0.604 39.068 38.487 -0.038 0.000 1.201 351 N HN 0.619 nan 8.380 nan 0.000 0.457 352 S N 0.843 116.478 115.700 -0.107 0.000 2.619 352 S HA 0.527 5.006 4.470 0.015 0.000 0.280 352 S C -1.637 172.862 174.600 -0.168 0.000 1.150 352 S CA -0.782 57.342 58.200 -0.126 0.000 0.978 352 S CB 1.537 64.685 63.200 -0.087 0.000 1.041 352 S HN 0.118 nan 8.310 nan 0.000 0.485 353 L N 4.782 125.882 121.223 -0.206 0.000 2.372 353 L HA 0.759 5.108 4.340 0.015 0.000 0.274 353 L C -1.556 175.212 176.870 -0.171 0.000 0.988 353 L CA -0.431 54.259 54.840 -0.250 0.000 0.833 353 L CB 1.623 43.444 42.059 -0.396 0.000 1.236 353 L HN 0.630 nan 8.230 nan 0.000 0.410 354 V N 7.121 126.954 119.914 -0.134 0.000 2.409 354 V HA 0.428 4.557 4.120 0.015 0.000 0.291 354 V C 0.354 176.379 176.094 -0.115 0.000 1.020 354 V CA -0.212 62.028 62.300 -0.100 0.000 0.848 354 V CB 1.592 33.338 31.823 -0.129 0.000 0.990 354 V HN 0.739 nan 8.190 nan 0.000 0.430 355 L N 5.103 126.303 121.223 -0.039 0.000 3.333 355 L HA 0.309 4.658 4.340 0.015 0.000 0.299 355 L C 0.087 176.996 176.870 0.065 0.000 1.256 355 L CA -0.362 54.490 54.840 0.020 0.000 1.037 355 L CB 0.324 42.456 42.059 0.122 0.000 1.423 355 L HN 0.769 nan 8.230 nan 0.000 0.605 356 Y N -0.857 119.483 120.300 0.067 0.000 2.299 356 Y HA 0.589 5.149 4.550 0.016 0.000 0.335 356 Y C 1.242 177.183 175.900 0.068 0.000 1.287 356 Y CA -0.967 57.177 58.100 0.074 0.000 1.424 356 Y CB 0.032 38.534 38.460 0.070 0.000 1.326 356 Y HN 0.121 nan 8.280 nan 0.000 0.567 357 G N 1.890 110.922 108.800 0.386 0.000 2.272 357 G HA2 -0.261 3.708 3.960 0.015 0.000 0.280 357 G HA3 -0.261 3.708 3.960 0.015 0.000 0.280 357 G C -0.402 174.582 174.900 0.140 0.000 1.067 357 G CA 0.215 45.471 45.100 0.260 0.000 0.902 357 G HN 0.841 nan 8.290 nan 0.000 0.500 358 N N -0.846 117.928 118.700 0.124 0.000 3.184 358 N HA 0.511 5.260 4.740 0.015 0.000 0.353 358 N C 0.429 175.987 175.510 0.080 0.000 1.441 358 N CA -0.679 52.425 53.050 0.090 0.000 0.723 358 N CB 0.777 39.316 38.487 0.087 0.000 1.547 358 N HN 0.168 nan 8.380 nan 0.000 0.624 359 K N 0.705 121.146 120.400 0.069 0.000 2.934 359 K HA 0.459 4.788 4.320 0.015 0.000 0.210 359 K C -0.493 176.141 176.600 0.055 0.000 1.122 359 K CA -0.108 56.212 56.287 0.055 0.000 1.033 359 K CB 0.268 32.793 32.500 0.042 0.000 0.779 359 K HN 0.366 nan 8.250 nan 0.000 0.459 360 I N 1.835 122.448 120.570 0.072 0.000 2.533 360 I HA -0.060 4.119 4.170 0.015 0.000 0.284 360 I C 1.552 177.706 176.117 0.063 0.000 1.109 360 I CA 0.313 61.658 61.300 0.074 0.000 1.412 360 I CB 1.130 39.194 38.000 0.107 0.000 1.396 360 I HN 0.289 nan 8.210 nan 0.000 0.543 361 T N 1.362 115.943 114.554 0.046 0.000 3.000 361 T HA 0.183 4.542 4.350 0.015 0.000 0.248 361 T C 0.316 175.036 174.700 0.033 0.000 1.034 361 T CA -0.148 61.973 62.100 0.035 0.000 1.060 361 T CB 0.128 69.009 68.868 0.021 0.000 0.983 361 T HN 0.726 nan 8.240 nan 0.000 0.482 362 E N 0.641 120.859 120.200 0.030 0.000 2.412 362 E HA 0.591 4.951 4.350 0.015 0.000 0.279 362 E C -1.781 174.823 176.600 0.006 0.000 0.984 362 E CA -1.207 55.203 56.400 0.016 0.000 0.788 362 E CB 1.475 31.173 29.700 -0.003 0.000 1.277 362 E HN 0.129 nan 8.360 nan 0.000 0.455 363 L N 1.968 123.178 121.223 -0.021 0.000 2.298 363 L HA 0.478 4.827 4.340 0.015 0.000 0.284 363 L C -2.147 174.650 176.870 -0.122 0.000 1.013 363 L CA -2.069 52.722 54.840 -0.082 0.000 0.824 363 L CB 1.300 43.300 42.059 -0.097 0.000 1.221 363 L HN 0.430 nan 8.230 nan 0.000 0.418 364 P HA 0.026 nan 4.420 nan 0.000 0.272 364 P C -0.633 176.585 177.300 -0.137 0.000 1.230 364 P CA -0.584 62.451 63.100 -0.108 0.000 0.788 364 P CB 0.818 32.463 31.700 -0.092 0.000 0.949 365 K N 1.152 121.490 120.400 -0.104 0.000 2.511 365 K HA 0.010 4.339 4.320 0.015 0.000 0.280 365 K C 0.207 176.745 176.600 -0.103 0.000 1.008 365 K CA 0.847 57.075 56.287 -0.100 0.000 1.050 365 K CB -0.453 32.005 32.500 -0.070 0.000 0.889 365 K HN 0.505 nan 8.250 nan 0.000 0.484 366 S N 1.672 117.307 115.700 -0.108 0.000 2.765 366 S HA -0.172 4.307 4.470 0.015 0.000 0.266 366 S C 0.717 175.254 174.600 -0.105 0.000 1.302 366 S CA 0.721 58.873 58.200 -0.081 0.000 1.274 366 S CB -1.470 61.701 63.200 -0.047 0.000 1.559 366 S HN 0.758 nan 8.310 nan 0.000 0.658 367 L N 0.852 121.939 121.223 -0.226 0.000 2.043 367 L HA 0.041 4.390 4.340 0.015 0.000 0.212 367 L C 1.348 178.084 176.870 -0.223 0.000 1.075 367 L CA 2.276 56.923 54.840 -0.321 0.000 0.752 367 L CB -0.359 41.318 42.059 -0.638 0.000 0.891 367 L HN 0.548 nan 8.230 nan 0.000 0.432 368 F N -0.960 119.030 119.950 0.067 0.000 2.647 368 F HA 0.226 4.763 4.527 0.015 0.000 0.300 368 F C 0.941 176.700 175.800 -0.069 0.000 1.106 368 F CA -0.676 57.330 58.000 0.010 0.000 1.313 368 F CB -0.167 38.840 39.000 0.012 0.000 1.007 368 F HN 0.063 nan 8.300 nan 0.000 0.536 369 E N 1.033 121.265 120.200 0.052 0.000 2.452 369 E HA 0.196 4.555 4.350 0.015 0.000 0.261 369 E C 1.334 177.869 176.600 -0.108 0.000 0.987 369 E CA 0.915 57.288 56.400 -0.044 0.000 0.926 369 E CB 0.492 30.182 29.700 -0.016 0.000 0.934 369 E HN 0.516 nan 8.360 nan 0.000 0.452 370 G N 3.937 112.518 108.800 -0.365 0.000 2.184 370 G HA2 -0.277 3.692 3.960 0.015 0.000 0.264 370 G HA3 -0.277 3.692 3.960 0.015 0.000 0.264 370 G C 0.456 175.078 174.900 -0.462 0.000 0.975 370 G CA 0.360 45.183 45.100 -0.462 0.000 0.642 370 G HN 0.551 nan 8.290 nan 0.000 0.536 371 L N 0.981 121.966 121.223 -0.396 0.000 2.873 371 L HA 0.364 4.713 4.340 0.015 0.000 0.236 371 L C 1.753 178.499 176.870 -0.207 0.000 1.375 371 L CA -0.571 54.154 54.840 -0.192 0.000 1.239 371 L CB -0.678 41.323 42.059 -0.096 0.000 1.603 371 L HN 0.187 nan 8.230 nan 0.000 0.430 372 F N -0.679 119.287 119.950 0.026 0.000 2.269 372 F HA -0.195 4.341 4.527 0.015 0.000 0.301 372 F C 2.405 178.214 175.800 0.015 0.000 1.082 372 F CA 0.953 58.969 58.000 0.027 0.000 1.360 372 F CB -0.137 38.902 39.000 0.064 0.000 1.041 372 F HN 0.234 nan 8.300 nan 0.000 0.512 373 S N -0.249 115.543 115.700 0.154 0.000 2.528 373 S HA 0.067 4.546 4.470 0.015 0.000 0.219 373 S C 0.596 175.202 174.600 0.011 0.000 0.985 373 S CA -0.259 57.991 58.200 0.083 0.000 0.914 373 S CB -0.252 62.990 63.200 0.070 0.000 0.776 373 S HN 0.039 nan 8.310 nan 0.000 0.526 374 L N 2.347 123.549 121.223 -0.035 0.000 2.499 374 L HA 0.076 4.425 4.340 0.015 0.000 0.273 374 L C 0.946 177.756 176.870 -0.100 0.000 1.195 374 L CA 0.971 55.751 54.840 -0.101 0.000 0.882 374 L CB 0.487 42.441 42.059 -0.175 0.000 1.133 374 L HN 0.115 nan 8.230 nan 0.000 0.483 375 Q N 3.721 123.459 119.800 -0.104 0.000 2.391 375 Q HA 0.246 4.595 4.340 0.015 0.000 0.243 375 Q C -0.827 175.096 176.000 -0.128 0.000 0.874 375 Q CA -0.128 55.616 55.803 -0.098 0.000 0.950 375 Q CB 0.930 29.629 28.738 -0.066 0.000 1.103 375 Q HN 0.541 nan 8.270 nan 0.000 0.544 376 L N 0.852 121.988 121.223 -0.144 0.000 2.409 376 L HA 0.546 4.895 4.340 0.015 0.000 0.272 376 L C -1.911 174.843 176.870 -0.193 0.000 0.980 376 L CA -0.903 53.847 54.840 -0.149 0.000 0.826 376 L CB 1.909 43.908 42.059 -0.100 0.000 1.268 376 L HN -0.088 nan 8.230 nan 0.000 0.407 377 L N 6.227 127.319 121.223 -0.217 0.000 2.457 377 L HA 0.560 4.909 4.340 0.015 0.000 0.266 377 L C -1.801 174.981 176.870 -0.147 0.000 0.979 377 L CA -0.204 54.481 54.840 -0.257 0.000 0.857 377 L CB 1.495 43.302 42.059 -0.421 0.000 1.213 377 L HN 0.598 nan 8.230 nan 0.000 0.418 378 L N 6.564 127.758 121.223 -0.047 0.000 2.264 378 L HA 0.397 4.746 4.340 0.015 0.000 0.287 378 L C 0.410 177.361 176.870 0.135 0.000 1.039 378 L CA -0.179 54.714 54.840 0.088 0.000 0.829 378 L CB 1.175 43.366 42.059 0.221 0.000 1.211 378 L HN 0.668 nan 8.230 nan 0.000 0.427 379 L N 2.637 123.949 121.223 0.148 0.000 2.906 379 L HA 0.144 4.493 4.340 0.015 0.000 0.255 379 L C 0.830 177.827 176.870 0.213 0.000 1.166 379 L CA -0.290 54.665 54.840 0.191 0.000 0.977 379 L CB -0.034 42.152 42.059 0.213 0.000 1.313 379 L HN 0.691 nan 8.230 nan 0.000 0.549 380 N N 1.487 120.326 118.700 0.232 0.000 2.415 380 N HA 0.087 4.837 4.740 0.015 0.000 0.248 380 N C 0.643 176.281 175.510 0.213 0.000 1.271 380 N CA 0.669 53.856 53.050 0.229 0.000 0.913 380 N CB 0.891 39.524 38.487 0.243 0.000 1.129 380 N HN 0.047 nan 8.380 nan 0.000 0.444 381 A N -0.152 122.763 122.820 0.158 0.000 2.578 381 A HA -0.210 4.119 4.320 0.015 0.000 0.298 381 A C -0.481 177.180 177.584 0.129 0.000 1.472 381 A CA 0.483 52.595 52.037 0.126 0.000 0.734 381 A CB -2.200 16.887 19.000 0.145 0.000 1.091 381 A HN 0.868 nan 8.150 nan 0.000 0.426 382 N N -0.640 118.121 118.700 0.101 0.000 3.455 382 N HA 0.539 5.288 4.740 0.015 0.000 0.358 382 N C -0.027 175.515 175.510 0.053 0.000 1.580 382 N CA -0.644 52.460 53.050 0.090 0.000 0.692 382 N CB 0.608 39.165 38.487 0.116 0.000 1.978 382 N HN 0.235 nan 8.380 nan 0.000 0.651 383 K N 1.128 121.558 120.400 0.050 0.000 2.934 383 K HA 0.429 4.758 4.320 0.015 0.000 0.210 383 K C -0.406 176.212 176.600 0.030 0.000 1.122 383 K CA -0.184 56.119 56.287 0.027 0.000 1.033 383 K CB 0.215 32.729 32.500 0.023 0.000 0.779 383 K HN 0.457 nan 8.250 nan 0.000 0.459 384 I N 2.849 123.448 120.570 0.048 0.000 2.517 384 I HA -0.104 4.075 4.170 0.015 0.000 0.285 384 I C 1.090 177.230 176.117 0.038 0.000 1.106 384 I CA 0.125 61.462 61.300 0.061 0.000 1.402 384 I CB 0.280 38.344 38.000 0.106 0.000 1.399 384 I HN 0.228 nan 8.210 nan 0.000 0.535 385 N N 4.718 123.436 118.700 0.030 0.000 2.205 385 N HA 0.122 4.871 4.740 0.015 0.000 0.201 385 N C -0.334 175.193 175.510 0.027 0.000 1.128 385 N CA -0.288 52.771 53.050 0.016 0.000 0.867 385 N CB 0.628 39.119 38.487 0.007 0.000 0.996 385 N HN 0.489 nan 8.380 nan 0.000 0.503 386 C N 0.230 119.553 119.300 0.039 0.000 3.113 386 C HA 0.567 5.036 4.460 0.015 0.000 0.376 386 C C -1.942 173.071 174.990 0.038 0.000 1.077 386 C CA -1.082 57.958 59.018 0.036 0.000 1.253 386 C CB 0.075 27.822 27.740 0.012 0.000 1.637 386 C HN 0.352 nan 8.230 nan 0.000 0.535 387 L N 5.133 126.378 121.223 0.036 0.000 2.365 387 L HA 0.630 4.979 4.340 0.015 0.000 0.273 387 L C 0.133 176.964 176.870 -0.065 0.000 1.000 387 L CA -0.598 54.239 54.840 -0.005 0.000 0.819 387 L CB 1.767 43.855 42.059 0.049 0.000 1.284 387 L HN 0.692 nan 8.230 nan 0.000 0.418 388 R N 1.373 121.801 120.500 -0.120 0.000 2.490 388 R HA 0.133 4.482 4.340 0.015 0.000 0.280 388 R C 0.982 177.181 176.300 -0.168 0.000 1.077 388 R CA -0.467 55.555 56.100 -0.130 0.000 1.065 388 R CB 1.263 31.483 30.300 -0.133 0.000 1.003 388 R HN 0.436 nan 8.270 nan 0.000 0.470 389 V N 1.868 121.697 119.914 -0.142 0.000 2.453 389 V HA -0.261 3.868 4.120 0.015 0.000 0.252 389 V C 1.370 177.380 176.094 -0.140 0.000 1.068 389 V CA 2.338 64.544 62.300 -0.157 0.000 1.070 389 V CB -0.609 31.128 31.823 -0.142 0.000 0.664 389 V HN 0.865 nan 8.190 nan 0.000 0.461 390 D N -0.286 120.037 120.400 -0.128 0.000 2.325 390 D HA 0.179 4.828 4.640 0.015 0.000 0.225 390 D C 1.645 177.857 176.300 -0.146 0.000 1.096 390 D CA 0.713 54.655 54.000 -0.097 0.000 0.844 390 D CB 0.073 40.835 40.800 -0.063 0.000 0.925 390 D HN 0.308 nan 8.370 nan 0.000 0.513 391 A N 0.206 122.843 122.820 -0.304 0.000 1.978 391 A HA -0.051 4.278 4.320 0.015 0.000 0.220 391 A C 1.195 178.554 177.584 -0.375 0.000 1.170 391 A CA 0.753 52.498 52.037 -0.487 0.000 0.636 391 A CB -0.763 17.705 19.000 -0.886 0.000 0.810 391 A HN 0.346 nan 8.150 nan 0.000 0.448 392 F N -1.568 118.461 119.950 0.133 0.000 2.791 392 F HA 0.230 4.766 4.527 0.015 0.000 0.308 392 F C 1.594 177.383 175.800 -0.019 0.000 1.138 392 F CA -0.271 57.775 58.000 0.076 0.000 1.294 392 F CB 0.349 39.390 39.000 0.068 0.000 0.975 392 F HN 0.116 nan 8.300 nan 0.000 0.512 393 Q N 1.353 121.198 119.800 0.075 0.000 2.133 393 Q HA -0.217 4.132 4.340 0.015 0.000 0.208 393 Q C 1.056 177.007 176.000 -0.082 0.000 0.991 393 Q CA 2.137 57.962 55.803 0.036 0.000 0.867 393 Q CB -0.166 28.589 28.738 0.029 0.000 0.911 393 Q HN 0.269 nan 8.270 nan 0.000 0.417 394 D N -1.129 119.146 120.400 -0.208 0.000 2.369 394 D HA 0.099 4.748 4.640 0.015 0.000 0.211 394 D C -0.167 175.783 176.300 -0.584 0.000 1.077 394 D CA 0.062 53.794 54.000 -0.448 0.000 0.842 394 D CB 0.232 40.606 40.800 -0.709 0.000 0.947 394 D HN 0.295 nan 8.370 nan 0.000 0.509 395 L N 1.166 122.144 121.223 -0.408 0.000 2.727 395 L HA 0.182 4.531 4.340 0.015 0.000 0.237 395 L C 0.797 177.562 176.870 -0.175 0.000 1.370 395 L CA -0.067 54.630 54.840 -0.238 0.000 1.248 395 L CB -0.707 41.277 42.059 -0.125 0.000 1.556 395 L HN -0.035 nan 8.230 nan 0.000 0.420 396 H N -1.097 118.042 119.070 0.115 0.000 2.546 396 H HA 0.022 4.586 4.556 0.015 0.000 0.277 396 H C 1.379 176.744 175.328 0.062 0.000 1.004 396 H CA 0.419 56.529 56.048 0.104 0.000 1.231 396 H CB 0.300 30.148 29.762 0.143 0.000 1.382 396 H HN 0.409 nan 8.280 nan 0.000 0.580 397 N N 0.453 119.225 118.700 0.121 0.000 2.205 397 N HA 0.026 4.775 4.740 0.015 0.000 0.201 397 N C -0.192 175.311 175.510 -0.011 0.000 1.128 397 N CA -0.111 52.975 53.050 0.060 0.000 0.867 397 N CB 0.527 39.053 38.487 0.066 0.000 0.996 397 N HN 0.166 nan 8.380 nan 0.000 0.503 398 L N 1.733 122.926 121.223 -0.050 0.000 2.499 398 L HA 0.047 4.396 4.340 0.015 0.000 0.273 398 L C 1.051 177.856 176.870 -0.109 0.000 1.195 398 L CA 0.531 55.300 54.840 -0.119 0.000 0.882 398 L CB 0.480 42.423 42.059 -0.194 0.000 1.133 398 L HN -0.031 nan 8.230 nan 0.000 0.483 399 N N 3.139 121.767 118.700 -0.119 0.000 2.510 399 N HA 0.166 4.915 4.740 0.015 0.000 0.186 399 N C -0.681 174.739 175.510 -0.150 0.000 1.051 399 N CA 0.153 53.138 53.050 -0.109 0.000 0.877 399 N CB 0.177 38.614 38.487 -0.083 0.000 1.183 399 N HN 0.431 nan 8.380 nan 0.000 0.443 400 L N 1.168 122.284 121.223 -0.178 0.000 2.381 400 L HA 0.592 4.941 4.340 0.015 0.000 0.274 400 L C -1.715 174.992 176.870 -0.272 0.000 0.988 400 L CA -0.948 53.757 54.840 -0.225 0.000 0.824 400 L CB 1.677 43.628 42.059 -0.180 0.000 1.263 400 L HN -0.106 nan 8.230 nan 0.000 0.410 401 L N 4.071 125.092 121.223 -0.336 0.000 2.372 401 L HA 0.694 5.043 4.340 0.015 0.000 0.274 401 L C -0.868 175.838 176.870 -0.273 0.000 0.988 401 L CA 0.200 54.834 54.840 -0.343 0.000 0.833 401 L CB 1.866 43.644 42.059 -0.467 0.000 1.236 401 L HN 0.681 nan 8.230 nan 0.000 0.410 402 S N 5.092 120.717 115.700 -0.126 0.000 2.474 402 S HA 0.574 5.053 4.470 0.015 0.000 0.321 402 S C 0.278 174.963 174.600 0.142 0.000 1.080 402 S CA -0.498 57.737 58.200 0.060 0.000 1.106 402 S CB 0.539 63.878 63.200 0.231 0.000 0.984 402 S HN 0.755 nan 8.310 nan 0.000 0.464 403 L N 4.594 125.939 121.223 0.204 0.000 2.959 403 L HA 0.349 4.698 4.340 0.015 0.000 0.259 403 L C -0.004 177.010 176.870 0.240 0.000 1.185 403 L CA -0.392 54.587 54.840 0.231 0.000 0.998 403 L CB -0.023 42.198 42.059 0.270 0.000 1.337 403 L HN 0.692 nan 8.230 nan 0.000 0.555 404 Y N 2.197 122.583 120.300 0.143 0.000 2.712 404 Y HA -0.055 4.502 4.550 0.012 0.000 0.333 404 Y C 0.758 176.688 175.900 0.049 0.000 1.225 404 Y CA 0.407 58.562 58.100 0.093 0.000 1.499 404 Y CB 0.226 38.716 38.460 0.051 0.000 1.288 404 Y HN 0.226 nan 8.280 nan 0.000 0.575 405 D N 3.554 123.634 120.400 -0.533 0.000 2.990 405 D HA -0.234 4.415 4.640 0.015 0.000 0.245 405 D C -1.362 174.854 176.300 -0.139 0.000 1.120 405 D CA 0.739 54.488 54.000 -0.419 0.000 0.838 405 D CB -1.094 39.492 40.800 -0.356 0.000 1.000 405 D HN 0.757 nan 8.370 nan 0.000 0.420 406 N N 0.332 118.954 118.700 -0.130 0.000 3.379 406 N HA 0.374 5.123 4.740 0.015 0.000 0.350 406 N C 0.128 175.576 175.510 -0.103 0.000 1.553 406 N CA -0.576 52.439 53.050 -0.059 0.000 0.712 406 N CB 0.710 39.204 38.487 0.011 0.000 1.880 406 N HN -0.061 nan 8.380 nan 0.000 0.648 407 K N 1.160 121.518 120.400 -0.070 0.000 2.726 407 K HA 0.412 4.741 4.320 0.015 0.000 0.209 407 K C -0.448 176.096 176.600 -0.094 0.000 1.082 407 K CA -0.170 56.066 56.287 -0.086 0.000 1.081 407 K CB -0.262 32.212 32.500 -0.044 0.000 0.830 407 K HN 0.388 nan 8.250 nan 0.000 0.470 408 L N 1.384 122.524 121.223 -0.139 0.000 2.360 408 L HA 0.140 4.489 4.340 0.015 0.000 0.276 408 L C 1.454 178.219 176.870 -0.175 0.000 1.121 408 L CA 0.161 54.946 54.840 -0.093 0.000 0.845 408 L CB 0.723 42.777 42.059 -0.007 0.000 1.143 408 L HN 0.136 nan 8.230 nan 0.000 0.452 409 Q N 0.968 120.770 119.800 0.003 0.000 2.396 409 Q HA 0.118 4.467 4.340 0.015 0.000 0.209 409 Q C 0.323 176.486 176.000 0.271 0.000 0.906 409 Q CA 0.329 56.175 55.803 0.073 0.000 0.927 409 Q CB 1.096 29.867 28.738 0.055 0.000 1.069 409 Q HN 0.724 nan 8.270 nan 0.000 0.523 410 T N -0.531 114.200 114.554 0.294 0.000 2.769 410 T HA 0.593 4.952 4.350 0.015 0.000 0.306 410 T C -1.894 172.999 174.700 0.323 0.000 1.400 410 T CA -0.551 61.750 62.100 0.335 0.000 1.007 410 T CB 1.247 70.250 68.868 0.225 0.000 1.392 410 T HN 0.014 nan 8.240 nan 0.000 0.500 411 I N 2.115 122.869 120.570 0.307 0.000 2.499 411 I HA 0.607 4.786 4.170 0.015 0.000 0.288 411 I C 0.287 176.592 176.117 0.314 0.000 1.048 411 I CA -1.224 60.241 61.300 0.274 0.000 1.062 411 I CB 1.889 40.048 38.000 0.265 0.000 1.238 411 I HN 0.793 nan 8.210 nan 0.000 0.426 412 A N 5.757 128.611 122.820 0.058 0.000 2.425 412 A HA 0.231 4.560 4.320 0.015 0.000 0.249 412 A C 0.198 177.468 177.584 -0.524 0.000 1.084 412 A CA -0.201 51.780 52.037 -0.092 0.000 0.781 412 A CB 0.323 19.244 19.000 -0.133 0.000 1.019 412 A HN 0.787 nan 8.150 nan 0.000 0.490 413 K N 1.067 121.015 120.400 -0.753 0.000 2.484 413 K HA 0.278 4.607 4.320 0.015 0.000 0.280 413 K C 1.219 177.263 176.600 -0.926 0.000 1.013 413 K CA 1.303 56.708 56.287 -1.470 0.000 1.029 413 K CB -0.107 31.935 32.500 -0.764 0.000 0.902 413 K HN 1.570 nan 8.250 nan 0.000 0.481 414 G N 2.480 110.673 108.800 -1.012 0.000 2.213 414 G HA2 -0.266 3.703 3.960 0.015 0.000 0.236 414 G HA3 -0.266 3.703 3.960 0.015 0.000 0.236 414 G C 0.912 175.571 174.900 -0.403 0.000 0.991 414 G CA 0.399 45.195 45.100 -0.507 0.000 0.629 414 G HN 0.672 nan 8.290 nan 0.000 0.517 415 T N 0.301 114.508 114.554 -0.579 0.000 2.833 415 T HA 0.044 4.403 4.350 0.015 0.000 0.269 415 T C 1.799 176.540 174.700 0.069 0.000 1.054 415 T CA 1.523 63.452 62.100 -0.286 0.000 1.135 415 T CB -0.302 68.358 68.868 -0.346 0.000 0.869 415 T HN 0.508 nan 8.240 nan 0.000 0.466 416 F N 0.692 120.586 119.950 -0.093 0.000 2.749 416 F HA 0.152 4.687 4.527 0.013 0.000 0.300 416 F C 2.488 178.320 175.800 0.053 0.000 1.103 416 F CA -0.676 57.310 58.000 -0.024 0.000 1.342 416 F CB -0.092 38.735 39.000 -0.289 0.000 1.098 416 F HN 0.045 nan 8.300 nan 0.000 0.586 417 S N 1.377 117.178 115.700 0.168 0.000 2.380 417 S HA -0.175 4.304 4.470 0.015 0.000 0.229 417 S C -0.654 174.076 174.600 0.216 0.000 1.043 417 S CA 1.461 59.763 58.200 0.171 0.000 1.038 417 S CB -1.381 61.862 63.200 0.072 0.000 0.872 417 S HN 0.285 nan 8.310 nan 0.000 0.456 418 P HA 0.062 nan 4.420 nan 0.000 0.226 418 P C 0.137 177.638 177.300 0.336 0.000 1.153 418 P CA 0.611 63.906 63.100 0.325 0.000 0.777 418 P CB -0.203 31.635 31.700 0.229 0.000 0.794 419 L N 0.201 121.569 121.223 0.242 0.000 2.511 419 L HA 0.163 4.512 4.340 0.015 0.000 0.239 419 L C 1.690 178.648 176.870 0.148 0.000 1.400 419 L CA -0.076 54.854 54.840 0.151 0.000 1.226 419 L CB -0.449 41.650 42.059 0.066 0.000 1.475 419 L HN -0.050 nan 8.230 nan 0.000 0.428 420 R N 1.075 121.683 120.500 0.180 0.000 2.193 420 R HA -0.087 4.262 4.340 0.015 0.000 0.229 420 R C 1.718 178.061 176.300 0.073 0.000 1.110 420 R CA 1.278 57.453 56.100 0.125 0.000 0.988 420 R CB 0.033 30.400 30.300 0.112 0.000 0.871 420 R HN 0.566 nan 8.270 nan 0.000 0.458 421 A N 0.568 123.423 122.820 0.059 0.000 2.430 421 A HA 0.141 4.470 4.320 0.015 0.000 0.243 421 A C 0.480 178.054 177.584 -0.016 0.000 1.254 421 A CA -0.514 51.534 52.037 0.019 0.000 0.914 421 A CB 0.149 19.162 19.000 0.022 0.000 0.998 421 A HN 0.119 nan 8.150 nan 0.000 0.515 422 I N 0.237 120.795 120.570 -0.021 0.000 2.752 422 I HA -0.007 4.172 4.170 0.015 0.000 0.289 422 I C 1.014 177.088 176.117 -0.072 0.000 1.197 422 I CA 0.675 61.933 61.300 -0.070 0.000 1.432 422 I CB 0.771 38.720 38.000 -0.086 0.000 1.359 422 I HN 0.272 nan 8.210 nan 0.000 0.571 423 Q N 4.148 123.891 119.800 -0.095 0.000 2.431 423 Q HA 0.289 4.638 4.340 0.015 0.000 0.244 423 Q C -0.155 175.784 176.000 -0.100 0.000 0.880 423 Q CA 0.616 56.368 55.803 -0.085 0.000 0.954 423 Q CB 0.617 29.311 28.738 -0.073 0.000 1.105 423 Q HN 0.715 nan 8.270 nan 0.000 0.558 424 T N 0.773 115.242 114.554 -0.142 0.000 2.952 424 T HA 0.636 4.995 4.350 0.015 0.000 0.305 424 T C -0.914 173.619 174.700 -0.278 0.000 1.064 424 T CA -0.340 61.653 62.100 -0.178 0.000 1.008 424 T CB 2.034 70.793 68.868 -0.182 0.000 1.078 424 T HN -0.027 nan 8.240 nan 0.000 0.459 425 M N 2.427 121.866 119.600 -0.268 0.000 2.446 425 M HA 0.454 4.943 4.480 0.015 0.000 0.294 425 M C -1.696 174.488 176.300 -0.193 0.000 1.158 425 M CA -0.598 54.524 55.300 -0.297 0.000 0.899 425 M CB 1.986 34.452 32.600 -0.223 0.000 1.687 425 M HN 0.793 nan 8.290 nan 0.000 0.455 426 H N 4.743 123.815 119.070 0.003 0.000 2.539 426 H HA 0.421 4.985 4.556 0.013 0.000 0.332 426 H C -0.130 175.307 175.328 0.181 0.000 1.031 426 H CA -0.728 55.371 56.048 0.086 0.000 1.206 426 H CB 1.339 31.142 29.762 0.068 0.000 1.446 426 H HN 0.595 nan 8.280 nan 0.000 0.496 427 L N 1.643 123.080 121.223 0.357 0.000 2.966 427 L HA 0.396 4.745 4.340 0.015 0.000 0.262 427 L C 1.098 178.217 176.870 0.415 0.000 1.165 427 L CA -0.149 54.932 54.840 0.403 0.000 0.978 427 L CB 0.461 42.767 42.059 0.412 0.000 1.337 427 L HN 0.555 nan 8.230 nan 0.000 0.563 428 A N -0.334 122.716 122.820 0.383 0.000 2.280 428 A HA 0.282 4.611 4.320 0.015 0.000 0.268 428 A C 0.531 178.044 177.584 -0.120 0.000 1.111 428 A CA -0.036 52.151 52.037 0.249 0.000 0.814 428 A CB 0.197 19.395 19.000 0.330 0.000 1.093 428 A HN 0.382 nan 8.150 nan 0.000 0.498 429 Q N -0.507 119.167 119.800 -0.210 0.000 2.453 429 Q HA -0.159 4.190 4.340 0.015 0.000 0.294 429 Q C -0.876 174.917 176.000 -0.344 0.000 1.295 429 Q CA 0.975 56.554 55.803 -0.373 0.000 0.853 429 Q CB -1.819 26.482 28.738 -0.728 0.000 1.193 429 Q HN 0.719 nan 8.270 nan 0.000 0.461 430 N N 0.972 119.459 118.700 -0.354 0.000 2.258 430 N HA 0.293 5.042 4.740 0.015 0.000 0.299 430 N C -2.420 172.730 175.510 -0.599 0.000 1.047 430 N CA -1.389 51.316 53.050 -0.576 0.000 0.814 430 N CB 1.949 39.850 38.487 -0.976 0.000 1.413 430 N HN -0.160 nan 8.380 nan 0.000 0.478 431 P HA 0.138 nan 4.420 nan 0.000 0.226 431 P C -0.468 176.743 177.300 -0.149 0.000 1.783 431 P CA -0.074 62.899 63.100 -0.212 0.000 0.980 431 P CB -0.951 30.671 31.700 -0.131 0.000 1.967 432 F N 1.024 120.989 119.950 0.026 0.000 2.572 432 F HA 0.109 4.645 4.527 0.015 0.000 0.370 432 F C 1.589 177.406 175.800 0.028 0.000 1.103 432 F CA -0.302 57.722 58.000 0.041 0.000 1.286 432 F CB 0.451 39.484 39.000 0.056 0.000 1.105 432 F HN 0.019 nan 8.300 nan 0.000 0.583 433 I N 3.590 124.315 120.570 0.258 0.000 2.306 433 I HA 0.134 4.313 4.170 0.015 0.000 0.288 433 I C -0.650 175.550 176.117 0.139 0.000 1.036 433 I CA -0.293 61.095 61.300 0.146 0.000 1.221 433 I CB 0.752 38.826 38.000 0.123 0.000 1.385 433 I HN 0.575 nan 8.210 nan 0.000 0.472 434 c N 5.378 123.996 118.600 0.030 0.000 2.700 434 c HA 0.169 4.748 4.570 0.015 0.000 0.529 434 c C 0.714 174.692 174.090 -0.187 0.000 1.093 434 c CA -0.691 55.573 56.329 -0.109 0.000 1.320 434 c CB -2.196 40.056 42.510 -0.429 0.000 1.478 434 c HN 0.717 nan 8.230 nan 0.000 0.598 435 D N -0.113 120.310 120.400 0.039 0.000 2.567 435 D HA 0.161 4.810 4.640 0.015 0.000 0.275 435 D C 1.463 177.825 176.300 0.102 0.000 1.195 435 D CA -0.700 53.319 54.000 0.032 0.000 1.087 435 D CB -0.209 40.621 40.800 0.049 0.000 1.165 435 D HN 0.344 nan 8.370 nan 0.000 0.609 436 c N -1.716 116.855 118.600 -0.049 0.000 2.419 436 c HA -0.055 4.524 4.570 0.015 0.000 0.281 436 c C 2.140 176.191 174.090 -0.064 0.000 1.336 436 c CA 0.493 56.770 56.329 -0.086 0.000 1.770 436 c CB -1.543 40.838 42.510 -0.214 0.000 1.929 436 c HN 0.512 nan 8.230 nan 0.000 0.509 437 H N -0.286 118.880 119.070 0.161 0.000 2.546 437 H HA 0.133 4.698 4.556 0.015 0.000 0.277 437 H C 1.562 177.042 175.328 0.253 0.000 1.004 437 H CA 0.981 57.144 56.048 0.193 0.000 1.231 437 H CB -0.011 29.842 29.762 0.152 0.000 1.382 437 H HN 0.456 nan 8.280 nan 0.000 0.580 438 L N 0.603 121.970 121.223 0.239 0.000 2.693 438 L HA 0.122 4.471 4.340 0.015 0.000 0.235 438 L C 2.128 178.789 176.870 -0.349 0.000 1.127 438 L CA 0.337 55.161 54.840 -0.026 0.000 0.914 438 L CB 0.050 42.164 42.059 0.091 0.000 1.193 438 L HN -0.089 nan 8.230 nan 0.000 0.502 439 K N 0.171 120.486 120.400 -0.142 0.000 2.063 439 K HA -0.218 4.111 4.320 0.015 0.000 0.208 439 K C 2.041 178.411 176.600 -0.382 0.000 1.048 439 K CA 2.224 58.291 56.287 -0.366 0.000 0.928 439 K CB -0.384 32.085 32.500 -0.051 0.000 0.713 439 K HN 0.608 nan 8.250 nan 0.000 0.442 440 W N 1.138 122.351 121.300 -0.144 0.000 2.331 440 W HA -0.240 4.433 4.660 0.022 0.000 0.291 440 W C 1.371 177.850 176.519 -0.067 0.000 1.214 440 W CA 0.336 57.632 57.345 -0.082 0.000 1.228 440 W CB -0.783 28.645 29.460 -0.053 0.000 1.135 440 W HN 0.133 nan 8.180 nan 0.000 0.537 441 L N 2.562 122.946 121.223 -1.400 0.000 2.095 441 L HA 0.124 4.473 4.340 0.015 0.000 0.204 441 L C 2.842 179.372 176.870 -0.567 0.000 1.080 441 L CA 2.783 56.815 54.840 -1.346 0.000 0.759 441 L CB -1.280 39.844 42.059 -1.558 0.000 0.914 441 L HN 0.001 nan 8.230 nan 0.000 0.439 442 A N -0.439 121.973 122.820 -0.681 0.000 1.892 442 A HA -0.261 4.068 4.320 0.015 0.000 0.218 442 A C 2.018 179.471 177.584 -0.217 0.000 1.188 442 A CA 2.115 53.852 52.037 -0.498 0.000 0.631 442 A CB -0.964 17.503 19.000 -0.887 0.000 0.822 442 A HN 0.539 nan 8.150 nan 0.000 0.447 443 D N -1.716 118.574 120.400 -0.184 0.000 2.104 443 D HA -0.187 4.462 4.640 0.015 0.000 0.194 443 D C 1.739 178.100 176.300 0.101 0.000 0.994 443 D CA 1.804 55.794 54.000 -0.016 0.000 0.830 443 D CB -0.549 40.269 40.800 0.031 0.000 0.959 443 D HN 0.643 nan 8.370 nan 0.000 0.452 444 Y N 1.284 121.595 120.300 0.019 0.000 2.165 444 Y HA -0.153 4.406 4.550 0.014 0.000 0.286 444 Y C 2.244 178.181 175.900 0.063 0.000 1.155 444 Y CA 1.356 59.526 58.100 0.117 0.000 1.164 444 Y CB -0.264 38.353 38.460 0.261 0.000 0.978 444 Y HN -0.088 nan 8.280 nan 0.000 0.513 445 L N -0.895 120.408 121.223 0.133 0.000 2.313 445 L HA -0.144 4.205 4.340 0.015 0.000 0.214 445 L C 2.298 179.164 176.870 -0.006 0.000 1.119 445 L CA 1.364 56.230 54.840 0.044 0.000 0.809 445 L CB -0.581 41.509 42.059 0.052 0.000 0.933 445 L HN 0.356 nan 8.230 nan 0.000 0.449 446 H N -0.750 118.278 119.070 -0.070 0.000 2.363 446 H HA -0.166 4.393 4.556 0.006 0.000 0.301 446 H C 2.405 177.685 175.328 -0.080 0.000 1.074 446 H CA 1.958 57.968 56.048 -0.063 0.000 1.354 446 H CB 0.242 29.973 29.762 -0.051 0.000 1.397 446 H HN 0.071 nan 8.280 nan 0.000 0.516 447 T N -0.462 114.093 114.554 0.001 0.000 2.904 447 T HA -0.041 4.318 4.350 0.015 0.000 0.267 447 T C 0.285 174.864 174.700 -0.202 0.000 1.059 447 T CA 0.650 62.699 62.100 -0.087 0.000 1.137 447 T CB -0.150 68.709 68.868 -0.016 0.000 0.879 447 T HN 0.350 nan 8.240 nan 0.000 0.467 448 N N 2.710 121.239 118.700 -0.285 0.000 2.626 448 N HA 0.270 5.019 4.740 0.015 0.000 0.249 448 N C -2.910 172.476 175.510 -0.207 0.000 1.021 448 N CA -1.214 51.650 53.050 -0.310 0.000 0.886 448 N CB 2.026 40.177 38.487 -0.559 0.000 1.149 448 N HN 0.335 nan 8.380 nan 0.000 0.517 449 P HA 0.170 nan 4.420 nan 0.000 0.218 449 P C 0.857 178.115 177.300 -0.070 0.000 1.793 449 P CA -0.143 62.896 63.100 -0.101 0.000 0.941 449 P CB -0.537 31.099 31.700 -0.107 0.000 1.919 450 I N -3.686 116.846 120.570 -0.065 0.000 4.057 450 I HA 0.350 4.530 4.170 0.015 0.000 0.334 450 I C 0.424 176.522 176.117 -0.032 0.000 1.308 450 I CA -0.077 61.190 61.300 -0.056 0.000 1.125 450 I CB 0.224 38.179 38.000 -0.076 0.000 1.034 450 I HN -0.154 nan 8.210 nan 0.000 0.401 451 E N 3.220 123.422 120.200 0.004 0.000 2.105 451 E HA 0.144 4.503 4.350 0.015 0.000 0.285 451 E C 0.569 177.209 176.600 0.067 0.000 1.055 451 E CA 0.168 56.595 56.400 0.044 0.000 0.843 451 E CB 1.249 30.992 29.700 0.072 0.000 1.067 451 E HN 0.431 nan 8.360 nan 0.000 0.398 452 T N -0.412 114.208 114.554 0.111 0.000 3.023 452 T HA 0.007 4.366 4.350 0.015 0.000 0.253 452 T C 1.279 176.030 174.700 0.084 0.000 1.038 452 T CA 0.436 62.592 62.100 0.094 0.000 0.962 452 T CB 0.077 69.006 68.868 0.101 0.000 1.018 452 T HN 0.225 nan 8.240 nan 0.000 0.521 453 S N 0.624 116.401 115.700 0.128 0.000 2.535 453 S HA 0.489 4.968 4.470 0.015 0.000 0.214 453 S C 1.568 176.246 174.600 0.130 0.000 0.980 453 S CA 0.174 58.417 58.200 0.073 0.000 0.907 453 S CB -0.368 62.873 63.200 0.068 0.000 0.790 453 S HN 1.339 nan 8.310 nan 0.000 0.510 454 G N 1.331 110.209 108.800 0.130 0.000 2.414 454 G HA2 0.096 4.065 3.960 0.015 0.000 0.256 454 G HA3 0.096 4.065 3.960 0.015 0.000 0.256 454 G C 0.135 175.130 174.900 0.159 0.000 1.128 454 G CA -0.343 44.829 45.100 0.121 0.000 0.944 454 G HN 1.218 nan 8.290 nan 0.000 0.500 455 A N 0.171 123.104 122.820 0.189 0.000 2.567 455 A HA 0.596 4.925 4.320 0.015 0.000 0.240 455 A C 0.891 178.602 177.584 0.212 0.000 1.053 455 A CA 0.831 53.023 52.037 0.258 0.000 0.755 455 A CB 0.250 19.390 19.000 0.233 0.000 0.978 455 A HN 0.762 nan 8.150 nan 0.000 0.507 456 R N 1.053 121.715 120.500 0.271 0.000 2.744 456 R HA 0.432 4.781 4.340 0.015 0.000 0.279 456 R C -1.152 175.294 176.300 0.243 0.000 0.977 456 R CA -0.658 55.557 56.100 0.192 0.000 0.906 456 R CB 1.795 32.170 30.300 0.125 0.000 1.197 456 R HN 0.805 nan 8.270 nan 0.000 0.463 457 c N 1.576 120.267 118.600 0.151 0.000 2.637 457 c HA 0.127 4.706 4.570 0.015 0.000 0.418 457 c C 1.813 175.952 174.090 0.081 0.000 1.319 457 c CA -0.338 56.066 56.329 0.124 0.000 1.949 457 c CB 0.911 43.428 42.510 0.012 0.000 2.639 457 c HN 0.822 nan 8.230 nan 0.000 0.594 458 T N 1.137 115.738 114.554 0.079 0.000 2.939 458 T HA 0.040 4.399 4.350 0.015 0.000 0.254 458 T C 0.838 175.547 174.700 0.015 0.000 1.041 458 T CA 1.175 63.294 62.100 0.031 0.000 1.142 458 T CB 0.038 68.913 68.868 0.012 0.000 0.874 458 T HN 0.888 nan 8.240 nan 0.000 0.452 459 S N 0.726 116.437 115.700 0.017 0.000 2.651 459 S HA 0.661 5.140 4.470 0.015 0.000 0.279 459 S C -3.200 171.380 174.600 -0.034 0.000 1.148 459 S CA -1.654 56.542 58.200 -0.006 0.000 0.837 459 S CB 1.997 65.199 63.200 0.004 0.000 1.138 459 S HN -0.076 nan 8.310 nan 0.000 0.478 460 P HA 0.325 nan 4.420 nan 0.000 0.275 460 P C 0.456 177.730 177.300 -0.042 0.000 1.266 460 P CA -0.535 62.539 63.100 -0.043 0.000 0.793 460 P CB 0.605 32.275 31.700 -0.051 0.000 1.074 461 R N 0.274 120.757 120.500 -0.029 0.000 2.113 461 R HA -0.225 4.124 4.340 0.015 0.000 0.244 461 R C 2.359 178.641 176.300 -0.030 0.000 1.142 461 R CA 2.123 58.209 56.100 -0.024 0.000 0.953 461 R CB -0.556 29.734 30.300 -0.017 0.000 0.860 461 R HN 0.487 nan 8.270 nan 0.000 0.438 462 R N 0.445 120.921 120.500 -0.040 0.000 2.139 462 R HA -0.114 4.235 4.340 0.015 0.000 0.243 462 R C 1.835 178.103 176.300 -0.053 0.000 1.145 462 R CA 1.239 57.313 56.100 -0.043 0.000 0.976 462 R CB -0.393 29.876 30.300 -0.051 0.000 0.866 462 R HN 0.266 nan 8.270 nan 0.000 0.449 463 L N 0.130 121.309 121.223 -0.073 0.000 2.640 463 L HA 0.377 4.726 4.340 0.015 0.000 0.230 463 L C 0.401 177.244 176.870 -0.046 0.000 1.123 463 L CA -0.561 54.228 54.840 -0.085 0.000 0.900 463 L CB 0.017 41.972 42.059 -0.174 0.000 1.146 463 L HN 0.088 nan 8.230 nan 0.000 0.484 464 A N 0.955 123.757 122.820 -0.030 0.000 2.566 464 A HA -0.001 4.328 4.320 0.015 0.000 0.245 464 A C 1.110 178.695 177.584 0.001 0.000 1.056 464 A CA 0.609 52.641 52.037 -0.009 0.000 0.757 464 A CB -0.186 18.809 19.000 -0.008 0.000 0.979 464 A HN 0.584 nan 8.150 nan 0.000 0.508 465 N N -0.553 118.156 118.700 0.016 0.000 2.878 465 N HA -0.153 4.596 4.740 0.015 0.000 0.247 465 N C -0.521 175.006 175.510 0.029 0.000 1.021 465 N CA 1.969 55.033 53.050 0.024 0.000 0.873 465 N CB -1.285 37.211 38.487 0.015 0.000 1.128 465 N HN 0.835 nan 8.380 nan 0.000 0.571 466 K N 0.923 121.339 120.400 0.027 0.000 2.159 466 K HA 0.345 4.674 4.320 0.015 0.000 0.266 466 K C 0.035 176.669 176.600 0.056 0.000 0.975 466 K CA -0.671 55.636 56.287 0.032 0.000 0.865 466 K CB 1.183 33.691 32.500 0.013 0.000 1.087 466 K HN 0.124 nan 8.250 nan 0.000 0.446 467 R N 2.235 122.772 120.500 0.063 0.000 2.522 467 R HA 0.033 4.382 4.340 0.015 0.000 0.284 467 R C 1.341 177.696 176.300 0.092 0.000 1.032 467 R CA 0.010 56.158 56.100 0.080 0.000 1.049 467 R CB 0.128 30.470 30.300 0.069 0.000 0.956 467 R HN 0.635 nan 8.270 nan 0.000 0.422 468 I N 1.964 122.597 120.570 0.104 0.000 2.248 468 I HA -0.287 3.892 4.170 0.015 0.000 0.248 468 I C 2.286 178.461 176.117 0.097 0.000 1.107 468 I CA 1.826 63.206 61.300 0.134 0.000 1.373 468 I CB -0.415 37.602 38.000 0.030 0.000 1.055 468 I HN 0.901 nan 8.210 nan 0.000 0.418 469 G N -0.265 108.572 108.800 0.062 0.000 2.443 469 G HA2 -0.187 3.783 3.960 0.015 0.000 0.219 469 G HA3 -0.187 3.783 3.960 0.015 0.000 0.219 469 G C 1.565 176.507 174.900 0.070 0.000 1.131 469 G CA 0.303 45.434 45.100 0.053 0.000 0.775 469 G HN 0.290 nan 8.290 nan 0.000 0.547 470 Q N -0.234 119.610 119.800 0.074 0.000 2.424 470 Q HA 0.227 4.576 4.340 0.015 0.000 0.204 470 Q C 0.836 176.884 176.000 0.080 0.000 0.933 470 Q CA 0.123 55.967 55.803 0.069 0.000 0.929 470 Q CB 0.407 29.178 28.738 0.054 0.000 1.037 470 Q HN 0.484 nan 8.270 nan 0.000 0.511 471 I N 1.637 122.278 120.570 0.117 0.000 2.365 471 I HA 0.117 4.296 4.170 0.015 0.000 0.291 471 I C 0.265 176.478 176.117 0.159 0.000 1.004 471 I CA -0.501 60.889 61.300 0.150 0.000 1.311 471 I CB 0.962 39.094 38.000 0.221 0.000 1.401 471 I HN -0.297 nan 8.210 nan 0.000 0.491 472 K N 3.836 124.300 120.400 0.106 0.000 2.448 472 K HA 0.070 4.399 4.320 0.015 0.000 0.278 472 K C 1.071 177.741 176.600 0.118 0.000 1.009 472 K CA -0.091 56.234 56.287 0.063 0.000 0.995 472 K CB 0.590 33.109 32.500 0.031 0.000 0.917 472 K HN 0.604 nan 8.250 nan 0.000 0.481 473 S N 2.894 118.601 115.700 0.012 0.000 2.400 473 S HA -0.211 4.268 4.470 0.015 0.000 0.232 473 S C 1.465 176.123 174.600 0.095 0.000 1.025 473 S CA 1.634 59.819 58.200 -0.026 0.000 0.993 473 S CB -0.188 62.937 63.200 -0.125 0.000 0.808 473 S HN 0.618 nan 8.310 nan 0.000 0.478 474 K N 1.850 122.290 120.400 0.067 0.000 2.211 474 K HA -0.088 4.241 4.320 0.015 0.000 0.204 474 K C 1.462 178.120 176.600 0.097 0.000 1.047 474 K CA 1.156 57.482 56.287 0.064 0.000 0.935 474 K CB -0.293 32.224 32.500 0.029 0.000 0.728 474 K HN 0.275 nan 8.250 nan 0.000 0.452 475 K N 0.539 121.023 120.400 0.140 0.000 2.486 475 K HA 0.049 4.378 4.320 0.015 0.000 0.194 475 K C -0.223 176.379 176.600 0.003 0.000 1.033 475 K CA 0.209 56.531 56.287 0.060 0.000 1.004 475 K CB -0.011 32.497 32.500 0.013 0.000 0.798 475 K HN 0.094 nan 8.250 nan 0.000 0.495 476 F N 2.200 122.128 119.950 -0.037 0.000 2.405 476 F HA 0.224 4.756 4.527 0.007 0.000 0.358 476 F C 0.938 176.709 175.800 -0.048 0.000 1.151 476 F CA -0.504 57.469 58.000 -0.044 0.000 1.161 476 F CB 0.479 39.444 39.000 -0.058 0.000 1.245 476 F HN -0.040 nan 8.300 nan 0.000 0.545 477 R N 1.751 122.268 120.500 0.030 0.000 2.673 477 R HA 0.751 5.100 4.340 0.015 0.000 0.281 477 R C -1.290 174.989 176.300 -0.036 0.000 0.991 477 R CA -0.835 55.263 56.100 -0.003 0.000 0.896 477 R CB 0.497 30.791 30.300 -0.010 0.000 1.201 477 R HN 0.717 nan 8.270 nan 0.000 0.457 478 c N 0.000 118.565 118.600 -0.058 0.000 2.653 478 c HA 0.000 4.579 4.570 0.015 0.000 0.325 478 c CA 0.000 56.300 56.329 -0.049 0.000 1.963 478 c CB 0.000 42.457 42.510 -0.088 0.000 2.134 478 c HN 0.000 nan 8.230 nan 0.000 0.568