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 3hy9_1_A DATA FIRST_RESID 264 DATA SEQUENCE SRARQVELLL VADASMARKY GRGLQHYLLT LASIANRLYS HASIENHIRL DATA SEQUENCE AVVKVVVLGD KDKSLEVSKN AATTLKNFcK WQHQHNQLGD DHEEHYDAAI DATA SEQUENCE LFTREDLcGH HScDTLGMAD VGTIcSPERS cAVIEDDGLH AAFTVAHEIG DATA SEQUENCE HLLGLSHDDS KFcEETFGST EDKRLMSSIL TSIDASKPWS KcTSATITEF DATA SEQUENCE LDDGHGNcLL DLPRKQI 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.602 174.600 0.004 0.000 1.055 264 S CA 0.000 58.210 58.200 0.017 0.000 1.107 264 S CB 0.000 63.222 63.200 0.037 0.000 0.593 265 R N 2.013 122.513 120.500 -0.001 0.000 2.357 265 R HA 0.700 5.019 4.340 -0.036 0.000 0.296 265 R C 0.764 177.051 176.300 -0.021 0.000 1.052 265 R CA -0.127 55.960 56.100 -0.022 0.000 0.988 265 R CB 1.302 31.591 30.300 -0.018 0.000 1.025 265 R HN 0.935 nan 8.270 nan 0.000 0.469 266 A N 3.821 126.581 122.820 -0.100 0.000 2.565 266 A HA 0.048 4.346 4.320 -0.036 0.000 0.237 266 A C -0.109 177.497 177.584 0.036 0.000 1.053 266 A CA 0.248 52.200 52.037 -0.142 0.000 0.755 266 A CB 0.274 18.990 19.000 -0.473 0.000 0.980 266 A HN 0.547 nan 8.150 nan 0.000 0.506 267 R N 1.714 122.321 120.500 0.178 0.000 2.637 267 R HA 0.547 4.865 4.340 -0.036 0.000 0.291 267 R C -1.348 175.036 176.300 0.140 0.000 0.963 267 R CA -0.652 55.525 56.100 0.129 0.000 0.901 267 R CB 1.602 31.966 30.300 0.107 0.000 1.160 267 R HN 0.768 nan 8.270 nan 0.000 0.457 268 Q N 0.785 120.639 119.800 0.090 0.000 2.309 268 Q HA 0.355 4.673 4.340 -0.036 0.000 0.270 268 Q C -0.846 175.186 176.000 0.052 0.000 1.023 268 Q CA -0.539 55.309 55.803 0.075 0.000 0.758 268 Q CB 2.722 31.508 28.738 0.080 0.000 1.247 268 Q HN 0.298 nan 8.270 nan 0.000 0.455 269 V N 2.809 122.732 119.914 0.015 0.000 2.372 269 V HA 0.159 4.258 4.120 -0.036 0.000 0.261 269 V C 0.086 176.209 176.094 0.048 0.000 1.055 269 V CA -0.478 61.832 62.300 0.016 0.000 0.930 269 V CB 0.480 32.270 31.823 -0.055 0.000 1.031 269 V HN 0.682 nan 8.190 nan 0.000 0.479 270 E N 5.389 125.642 120.200 0.088 0.000 2.166 270 E HA 0.358 4.687 4.350 -0.036 0.000 0.279 270 E C -0.744 175.931 176.600 0.125 0.000 1.095 270 E CA -0.098 56.369 56.400 0.112 0.000 0.888 270 E CB 0.825 30.613 29.700 0.147 0.000 1.041 270 E HN 0.559 nan 8.360 nan 0.000 0.414 271 L N 4.182 125.463 121.223 0.097 0.000 2.307 271 L HA 0.361 4.679 4.340 -0.036 0.000 0.284 271 L C -0.528 176.362 176.870 0.034 0.000 1.023 271 L CA -1.119 53.765 54.840 0.075 0.000 0.810 271 L CB 1.027 43.121 42.059 0.058 0.000 1.231 271 L HN 0.380 nan 8.230 nan 0.000 0.423 272 L N 5.058 126.229 121.223 -0.085 0.000 2.275 272 L HA 0.486 4.805 4.340 -0.036 0.000 0.288 272 L C -0.832 176.018 176.870 -0.034 0.000 1.046 272 L CA 0.119 54.818 54.840 -0.234 0.000 0.805 272 L CB 0.926 42.444 42.059 -0.901 0.000 1.193 272 L HN 0.389 nan 8.230 nan 0.000 0.426 273 L N 6.171 127.417 121.223 0.038 0.000 2.307 273 L HA 0.686 5.005 4.340 -0.036 0.000 0.284 273 L C -0.790 176.163 176.870 0.138 0.000 1.023 273 L CA -0.899 54.032 54.840 0.152 0.000 0.810 273 L CB 1.726 43.870 42.059 0.142 0.000 1.231 273 L HN 0.344 nan 8.230 nan 0.000 0.423 274 V N 1.809 121.833 119.914 0.184 0.000 2.656 274 V HA 0.790 4.888 4.120 -0.036 0.000 0.307 274 V C -0.130 176.021 176.094 0.095 0.000 1.051 274 V CA -0.569 61.794 62.300 0.105 0.000 0.893 274 V CB 1.779 33.666 31.823 0.107 0.000 0.999 274 V HN 0.865 nan 8.190 nan 0.000 0.426 275 A N 2.954 125.796 122.820 0.038 0.000 2.343 275 A HA 0.795 5.094 4.320 -0.036 0.000 0.316 275 A C -0.479 177.090 177.584 -0.025 0.000 1.104 275 A CA -0.637 51.423 52.037 0.038 0.000 0.768 275 A CB 1.103 20.116 19.000 0.022 0.000 1.213 275 A HN 0.924 nan 8.150 nan 0.000 0.456 276 D N 1.887 122.264 120.400 -0.039 0.000 2.433 276 D HA 0.431 5.050 4.640 -0.036 0.000 0.255 276 D C 1.262 177.549 176.300 -0.023 0.000 1.226 276 D CA 0.121 54.082 54.000 -0.065 0.000 1.015 276 D CB 0.603 41.349 40.800 -0.090 0.000 1.091 276 D HN 0.427 nan 8.370 nan 0.000 0.527 277 A N 0.059 122.862 122.820 -0.029 0.000 1.940 277 A HA -0.179 4.120 4.320 -0.036 0.000 0.219 277 A C 2.176 179.759 177.584 -0.003 0.000 1.176 277 A CA 2.709 54.739 52.037 -0.013 0.000 0.631 277 A CB -1.256 17.733 19.000 -0.017 0.000 0.814 277 A HN 0.680 nan 8.150 nan 0.000 0.446 278 S N -0.753 114.945 115.700 -0.004 0.000 2.382 278 S HA -0.167 4.281 4.470 -0.036 0.000 0.228 278 S C 1.928 176.542 174.600 0.024 0.000 1.027 278 S CA 1.660 59.859 58.200 -0.001 0.000 0.991 278 S CB -0.472 62.725 63.200 -0.005 0.000 0.823 278 S HN 0.380 nan 8.310 nan 0.000 0.469 279 M N 1.977 121.617 119.600 0.067 0.000 2.159 279 M HA 0.105 4.563 4.480 -0.036 0.000 0.263 279 M C 2.684 179.078 176.300 0.157 0.000 1.063 279 M CA 1.557 56.952 55.300 0.159 0.000 1.110 279 M CB -1.891 30.795 32.600 0.144 0.000 1.374 279 M HN 0.565 nan 8.290 nan 0.000 0.411 280 A N 0.341 123.206 122.820 0.074 0.000 1.898 280 A HA -0.150 4.149 4.320 -0.036 0.000 0.216 280 A C 2.321 179.921 177.584 0.028 0.000 1.181 280 A CA 1.391 53.461 52.037 0.056 0.000 0.620 280 A CB -0.547 18.470 19.000 0.028 0.000 0.819 280 A HN 0.468 nan 8.150 nan 0.000 0.442 281 R N -0.773 119.726 120.500 -0.002 0.000 2.115 281 R HA -0.093 4.226 4.340 -0.036 0.000 0.230 281 R C 2.222 178.468 176.300 -0.089 0.000 1.111 281 R CA 1.478 57.556 56.100 -0.037 0.000 0.976 281 R CB -0.183 30.094 30.300 -0.039 0.000 0.870 281 R HN 0.447 nan 8.270 nan 0.000 0.445 282 K N 0.212 120.534 120.400 -0.131 0.000 2.001 282 K HA -0.114 4.184 4.320 -0.036 0.000 0.208 282 K C 1.221 177.533 176.600 -0.481 0.000 1.048 282 K CA 1.586 57.663 56.287 -0.349 0.000 0.932 282 K CB -0.057 32.131 32.500 -0.519 0.000 0.715 282 K HN 0.159 nan 8.250 nan 0.000 0.437 283 Y N -0.565 119.669 120.300 -0.110 0.000 2.481 283 Y HA 0.263 4.792 4.550 -0.036 0.000 0.258 283 Y C 1.422 177.281 175.900 -0.068 0.000 1.103 283 Y CA 0.199 58.227 58.100 -0.120 0.000 1.287 283 Y CB 0.429 38.801 38.460 -0.146 0.000 1.108 283 Y HN 0.303 nan 8.280 nan 0.000 0.529 284 G N 1.172 110.009 108.800 0.062 0.000 2.611 284 G HA2 -0.395 3.544 3.960 -0.036 0.000 0.301 284 G HA3 -0.395 3.544 3.960 -0.036 0.000 0.301 284 G C 0.930 175.864 174.900 0.058 0.000 1.233 284 G CA 0.620 45.742 45.100 0.036 0.000 0.993 284 G HN 0.386 nan 8.290 nan 0.000 0.553 285 R N 1.427 121.951 120.500 0.039 0.000 2.313 285 R HA 0.230 4.549 4.340 -0.036 0.000 0.199 285 R C 2.510 178.840 176.300 0.049 0.000 0.958 285 R CA 0.736 56.859 56.100 0.037 0.000 1.047 285 R CB -0.141 30.171 30.300 0.020 0.000 0.955 285 R HN 0.583 nan 8.270 nan 0.000 0.481 286 G N 0.758 109.602 108.800 0.073 0.000 2.920 286 G HA2 -0.138 3.801 3.960 -0.036 0.000 0.208 286 G HA3 -0.138 3.801 3.960 -0.036 0.000 0.208 286 G C 1.183 176.160 174.900 0.128 0.000 1.159 286 G CA -0.150 45.013 45.100 0.106 0.000 0.784 286 G HN 0.133 nan 8.290 nan 0.000 0.535 287 L N 0.515 121.798 121.223 0.099 0.000 1.989 287 L HA -0.132 4.187 4.340 -0.036 0.000 0.211 287 L C 2.758 179.617 176.870 -0.019 0.000 1.071 287 L CA 2.499 57.358 54.840 0.032 0.000 0.749 287 L CB -0.637 41.451 42.059 0.048 0.000 0.890 287 L HN 0.359 nan 8.230 nan 0.000 0.431 288 Q N -1.645 118.160 119.800 0.009 0.000 2.061 288 Q HA -0.322 3.997 4.340 -0.036 0.000 0.204 288 Q C 2.316 178.303 176.000 -0.021 0.000 0.984 288 Q CA 1.977 57.770 55.803 -0.017 0.000 0.846 288 Q CB -0.266 28.479 28.738 0.012 0.000 0.902 288 Q HN 0.765 nan 8.270 nan 0.000 0.421 289 H N -0.850 118.193 119.070 -0.045 0.000 2.353 289 H HA -0.231 4.306 4.556 -0.032 0.000 0.298 289 H C 1.771 177.057 175.328 -0.070 0.000 1.103 289 H CA 2.234 58.256 56.048 -0.043 0.000 1.293 289 H CB -0.474 29.283 29.762 -0.009 0.000 1.372 289 H HN 0.428 nan 8.280 nan 0.000 0.501 290 Y N 0.605 120.748 120.300 -0.261 0.000 2.145 290 Y HA -0.201 4.329 4.550 -0.033 0.000 0.286 290 Y C 2.229 177.843 175.900 -0.478 0.000 1.145 290 Y CA 1.907 59.754 58.100 -0.422 0.000 1.148 290 Y CB -0.530 37.573 38.460 -0.594 0.000 0.981 290 Y HN 0.252 nan 8.280 nan 0.000 0.507 291 L N -0.531 120.380 121.223 -0.520 0.000 2.017 291 L HA -0.266 4.053 4.340 -0.036 0.000 0.208 291 L C 2.502 179.088 176.870 -0.473 0.000 1.073 291 L CA 1.480 55.931 54.840 -0.648 0.000 0.745 291 L CB -0.797 40.969 42.059 -0.489 0.000 0.894 291 L HN 0.273 nan 8.230 nan 0.000 0.432 292 L N -0.840 120.188 121.223 -0.326 0.000 2.131 292 L HA -0.191 4.128 4.340 -0.036 0.000 0.210 292 L C 2.604 179.301 176.870 -0.288 0.000 1.092 292 L CA 1.310 56.006 54.840 -0.239 0.000 0.759 292 L CB -0.981 40.986 42.059 -0.153 0.000 0.903 292 L HN 0.301 nan 8.230 nan 0.000 0.435 293 T N 0.350 114.645 114.554 -0.431 0.000 2.746 293 T HA -0.141 4.188 4.350 -0.036 0.000 0.267 293 T C 2.003 176.492 174.700 -0.351 0.000 1.039 293 T CA 1.151 63.010 62.100 -0.400 0.000 1.142 293 T CB -0.227 68.354 68.868 -0.478 0.000 0.866 293 T HN 0.201 nan 8.240 nan 0.000 0.444 294 L N 0.764 121.693 121.223 -0.491 0.000 2.042 294 L HA -0.122 4.196 4.340 -0.036 0.000 0.210 294 L C 3.070 179.837 176.870 -0.172 0.000 1.076 294 L CA 1.351 55.961 54.840 -0.384 0.000 0.749 294 L CB -0.722 41.019 42.059 -0.531 0.000 0.893 294 L HN 0.260 nan 8.230 nan 0.000 0.432 295 A N -1.044 121.686 122.820 -0.150 0.000 1.930 295 A HA -0.216 4.083 4.320 -0.036 0.000 0.217 295 A C 2.538 180.113 177.584 -0.016 0.000 1.175 295 A CA 1.917 53.932 52.037 -0.035 0.000 0.627 295 A CB -0.620 18.361 19.000 -0.031 0.000 0.815 295 A HN 0.358 nan 8.150 nan 0.000 0.443 296 S N -0.361 115.302 115.700 -0.063 0.000 2.370 296 S HA -0.140 4.309 4.470 -0.036 0.000 0.226 296 S C 1.886 176.485 174.600 -0.003 0.000 1.033 296 S CA 1.531 59.713 58.200 -0.032 0.000 1.011 296 S CB -0.523 62.640 63.200 -0.062 0.000 0.852 296 S HN 0.500 nan 8.310 nan 0.000 0.457 297 I N 1.486 122.035 120.570 -0.035 0.000 2.142 297 I HA -0.151 3.998 4.170 -0.036 0.000 0.240 297 I C 2.836 178.993 176.117 0.066 0.000 1.078 297 I CA 1.127 62.420 61.300 -0.013 0.000 1.343 297 I CB -0.661 37.286 38.000 -0.087 0.000 1.046 297 I HN 0.356 nan 8.210 nan 0.000 0.405 298 A N 0.954 123.830 122.820 0.094 0.000 1.892 298 A HA -0.311 3.988 4.320 -0.036 0.000 0.218 298 A C 2.203 179.982 177.584 0.325 0.000 1.188 298 A CA 2.379 54.551 52.037 0.225 0.000 0.631 298 A CB -1.172 17.969 19.000 0.236 0.000 0.822 298 A HN 0.589 nan 8.150 nan 0.000 0.447 299 N N -0.473 118.357 118.700 0.216 0.000 2.104 299 N HA -0.238 4.481 4.740 -0.036 0.000 0.190 299 N C 2.074 177.710 175.510 0.211 0.000 1.024 299 N CA 1.691 54.867 53.050 0.210 0.000 0.853 299 N CB -0.236 38.315 38.487 0.106 0.000 1.008 299 N HN 0.575 nan 8.380 nan 0.000 0.424 300 R N 0.624 121.214 120.500 0.151 0.000 2.096 300 R HA -0.046 4.273 4.340 -0.036 0.000 0.235 300 R C 2.483 178.893 176.300 0.183 0.000 1.127 300 R CA 0.968 57.149 56.100 0.135 0.000 0.968 300 R CB -0.165 30.189 30.300 0.089 0.000 0.861 300 R HN 0.263 nan 8.270 nan 0.000 0.440 301 L N -0.804 120.532 121.223 0.187 0.000 2.046 301 L HA -0.203 4.116 4.340 -0.036 0.000 0.208 301 L C 2.078 179.162 176.870 0.357 0.000 1.077 301 L CA 1.410 56.346 54.840 0.160 0.000 0.747 301 L CB -0.563 41.504 42.059 0.014 0.000 0.896 301 L HN 0.240 nan 8.230 nan 0.000 0.432 302 Y N -0.290 120.248 120.300 0.397 0.000 2.403 302 Y HA -0.193 4.351 4.550 -0.010 0.000 0.291 302 Y C 2.707 178.701 175.900 0.157 0.000 1.143 302 Y CA 1.227 59.504 58.100 0.294 0.000 1.257 302 Y CB -0.160 38.383 38.460 0.137 0.000 0.984 302 Y HN 0.127 nan 8.280 nan 0.000 0.550 303 S N -1.657 114.197 115.700 0.257 0.000 2.522 303 S HA -0.103 4.346 4.470 -0.036 0.000 0.227 303 S C 0.623 175.309 174.600 0.143 0.000 0.986 303 S CA -0.042 58.233 58.200 0.125 0.000 0.929 303 S CB -0.387 62.862 63.200 0.082 0.000 0.769 303 S HN 0.379 nan 8.310 nan 0.000 0.529 304 H N 1.435 120.599 119.070 0.156 0.000 2.848 304 H HA 0.228 4.789 4.556 0.007 0.000 0.341 304 H C 1.387 176.794 175.328 0.132 0.000 1.060 304 H CA 0.489 56.623 56.048 0.143 0.000 1.444 304 H CB 0.851 30.715 29.762 0.170 0.000 1.446 304 H HN 0.162 nan 8.280 nan 0.000 0.583 305 A N 3.640 126.375 122.820 -0.141 0.000 1.986 305 A HA -0.246 4.053 4.320 -0.036 0.000 0.220 305 A C 2.455 180.137 177.584 0.163 0.000 1.171 305 A CA 2.034 54.065 52.037 -0.010 0.000 0.640 305 A CB -0.828 18.107 19.000 -0.108 0.000 0.811 305 A HN 0.817 nan 8.150 nan 0.000 0.451 306 S N -0.524 115.438 115.700 0.438 0.000 2.465 306 S HA -0.100 4.349 4.470 -0.036 0.000 0.241 306 S C 1.722 176.460 174.600 0.231 0.000 1.000 306 S CA 1.300 59.714 58.200 0.357 0.000 0.964 306 S CB -0.592 62.838 63.200 0.383 0.000 0.763 306 S HN 0.562 nan 8.310 nan 0.000 0.512 307 I N 1.155 121.815 120.570 0.150 0.000 2.876 307 I HA -0.007 4.141 4.170 -0.036 0.000 0.264 307 I C 0.466 176.545 176.117 -0.062 0.000 1.204 307 I CA 0.608 61.814 61.300 -0.157 0.000 1.485 307 I CB -0.216 37.462 38.000 -0.537 0.000 1.103 307 I HN 0.273 nan 8.210 nan 0.000 0.446 308 E N 0.914 121.124 120.200 0.016 0.000 2.791 308 E HA -0.266 4.062 4.350 -0.036 0.000 0.271 308 E C -0.434 176.185 176.600 0.031 0.000 1.044 308 E CA 0.392 56.811 56.400 0.031 0.000 0.814 308 E CB -1.865 27.857 29.700 0.037 0.000 1.400 308 E HN 0.611 nan 8.360 nan 0.000 0.423 309 N N -0.786 117.928 118.700 0.024 0.000 2.610 309 N HA 0.208 4.927 4.740 -0.036 0.000 0.264 309 N C -1.370 174.191 175.510 0.085 0.000 1.348 309 N CA -0.765 52.318 53.050 0.055 0.000 0.819 309 N CB 1.123 39.632 38.487 0.037 0.000 1.521 309 N HN 0.114 nan 8.380 nan 0.000 0.497 310 H N 1.847 120.936 119.070 0.032 0.000 2.690 310 H HA 0.483 5.022 4.556 -0.028 0.000 0.289 310 H C -1.148 174.206 175.328 0.043 0.000 1.089 310 H CA -0.014 56.059 56.048 0.042 0.000 1.299 310 H CB -0.054 29.729 29.762 0.034 0.000 1.405 310 H HN 0.440 nan 8.280 nan 0.000 0.463 311 I N 5.951 126.486 120.570 -0.058 0.000 2.534 311 I HA 0.341 4.489 4.170 -0.036 0.000 0.288 311 I C -0.487 175.589 176.117 -0.068 0.000 1.077 311 I CA -0.830 60.470 61.300 -0.000 0.000 1.051 311 I CB 1.645 39.653 38.000 0.014 0.000 1.234 311 I HN 0.317 nan 8.210 nan 0.000 0.425 312 R N 6.140 126.622 120.500 -0.030 0.000 2.750 312 R HA 0.688 5.007 4.340 -0.036 0.000 0.281 312 R C -1.175 175.110 176.300 -0.026 0.000 0.972 312 R CA -0.994 55.099 56.100 -0.012 0.000 0.912 312 R CB 2.266 32.589 30.300 0.038 0.000 1.187 312 R HN 0.540 nan 8.270 nan 0.000 0.464 313 L N 1.481 122.696 121.223 -0.013 0.000 2.282 313 L HA 0.648 4.967 4.340 -0.036 0.000 0.288 313 L C 0.096 176.980 176.870 0.025 0.000 1.033 313 L CA -0.891 53.941 54.840 -0.014 0.000 0.807 313 L CB 1.728 43.781 42.059 -0.009 0.000 1.209 313 L HN 0.592 nan 8.230 nan 0.000 0.423 314 A N 3.860 126.700 122.820 0.034 0.000 2.304 314 A HA 0.663 4.961 4.320 -0.036 0.000 0.314 314 A C -0.512 177.102 177.584 0.051 0.000 1.187 314 A CA -0.503 51.562 52.037 0.046 0.000 0.810 314 A CB 1.309 20.344 19.000 0.058 0.000 1.183 314 A HN 0.407 nan 8.150 nan 0.000 0.487 315 V N 4.069 124.009 119.914 0.043 0.000 2.455 315 V HA 0.205 4.303 4.120 -0.036 0.000 0.273 315 V C 1.346 177.475 176.094 0.057 0.000 1.045 315 V CA 0.482 62.808 62.300 0.044 0.000 0.976 315 V CB 1.038 32.875 31.823 0.024 0.000 0.993 315 V HN 1.043 nan 8.190 nan 0.000 0.475 316 V N 1.754 121.714 119.914 0.077 0.000 3.621 316 V HA 0.468 4.567 4.120 -0.036 0.000 0.263 316 V C 0.465 176.618 176.094 0.098 0.000 1.272 316 V CA 0.512 62.872 62.300 0.099 0.000 1.080 316 V CB -0.137 31.770 31.823 0.141 0.000 0.816 316 V HN 0.764 nan 8.190 nan 0.000 0.451 317 K N -0.033 120.410 120.400 0.071 0.000 2.572 317 K HA 0.644 4.942 4.320 -0.036 0.000 0.263 317 K C -2.170 174.448 176.600 0.030 0.000 0.932 317 K CA -0.470 55.854 56.287 0.061 0.000 0.838 317 K CB 2.960 35.512 32.500 0.087 0.000 1.366 317 K HN 0.015 nan 8.250 nan 0.000 0.425 318 V N 3.280 123.217 119.914 0.038 0.000 2.588 318 V HA 0.532 4.631 4.120 -0.036 0.000 0.304 318 V C -0.876 175.249 176.094 0.052 0.000 1.042 318 V CA -0.844 61.476 62.300 0.033 0.000 0.877 318 V CB 1.844 33.675 31.823 0.013 0.000 0.996 318 V HN 0.501 nan 8.190 nan 0.000 0.425 319 V N 5.055 125.009 119.914 0.068 0.000 2.483 319 V HA 0.491 4.590 4.120 -0.036 0.000 0.297 319 V C -0.392 175.737 176.094 0.059 0.000 1.027 319 V CA -0.646 61.709 62.300 0.092 0.000 0.855 319 V CB 2.073 34.004 31.823 0.181 0.000 0.995 319 V HN 0.603 nan 8.190 nan 0.000 0.424 320 V N 6.280 126.221 119.914 0.045 0.000 2.370 320 V HA 0.450 4.548 4.120 -0.036 0.000 0.283 320 V C 0.054 176.159 176.094 0.018 0.000 1.023 320 V CA -0.478 61.836 62.300 0.023 0.000 0.857 320 V CB 1.489 33.326 31.823 0.023 0.000 0.985 320 V HN 0.637 nan 8.190 nan 0.000 0.443 321 L N 4.387 125.599 121.223 -0.019 0.000 2.375 321 L HA 0.806 5.124 4.340 -0.036 0.000 0.271 321 L C 0.946 177.809 176.870 -0.012 0.000 1.107 321 L CA 0.341 55.160 54.840 -0.034 0.000 0.806 321 L CB 1.132 43.115 42.059 -0.125 0.000 1.146 321 L HN 0.829 nan 8.230 nan 0.000 0.447 322 G N -0.274 108.528 108.800 0.004 0.000 3.003 322 G HA2 0.343 4.282 3.960 -0.036 0.000 0.243 322 G HA3 0.343 4.282 3.960 -0.036 0.000 0.243 322 G C 0.074 174.985 174.900 0.018 0.000 1.176 322 G CA 0.385 45.492 45.100 0.011 0.000 0.812 322 G HN 0.502 nan 8.290 nan 0.000 0.584 323 D N -0.684 119.731 120.400 0.024 0.000 2.363 323 D HA 0.388 5.007 4.640 -0.036 0.000 0.220 323 D C 1.306 177.632 176.300 0.043 0.000 0.994 323 D CA 1.441 55.458 54.000 0.028 0.000 0.890 323 D CB -0.687 40.127 40.800 0.024 0.000 0.906 323 D HN 0.900 nan 8.370 nan 0.000 0.530 324 K N -0.038 120.395 120.400 0.055 0.000 2.255 324 K HA 0.392 4.691 4.320 -0.036 0.000 0.269 324 K C 1.256 177.912 176.600 0.093 0.000 1.158 324 K CA 1.404 57.737 56.287 0.076 0.000 1.155 324 K CB -1.934 30.622 32.500 0.093 0.000 0.889 324 K HN 1.270 nan 8.250 nan 0.000 0.440 325 D N -0.031 120.417 120.400 0.081 0.000 2.531 325 D HA -0.116 4.502 4.640 -0.036 0.000 0.176 325 D C 1.311 177.658 176.300 0.077 0.000 1.217 325 D CA 3.581 57.632 54.000 0.086 0.000 1.125 325 D CB -2.463 38.407 40.800 0.117 0.000 1.148 325 D HN 2.532 nan 8.370 nan 0.000 0.430 326 K N -1.966 118.476 120.400 0.069 0.000 3.244 326 K HA 0.119 4.418 4.320 -0.036 0.000 0.269 326 K C 1.945 178.584 176.600 0.064 0.000 1.150 326 K CA 1.898 58.214 56.287 0.049 0.000 0.799 326 K CB -2.816 29.707 32.500 0.038 0.000 1.286 326 K HN 1.943 nan 8.250 nan 0.000 0.488 327 S N -1.466 114.292 115.700 0.097 0.000 2.469 327 S HA -0.203 4.245 4.470 -0.036 0.000 0.309 327 S C 1.067 175.728 174.600 0.101 0.000 1.209 327 S CA 2.566 60.870 58.200 0.175 0.000 1.281 327 S CB -0.454 62.797 63.200 0.084 0.000 1.265 327 S HN 2.175 nan 8.310 nan 0.000 0.452 328 L N -1.887 119.276 121.223 -0.101 0.000 2.479 328 L HA 0.703 5.021 4.340 -0.036 0.000 0.255 328 L C -1.367 175.466 176.870 -0.063 0.000 1.026 328 L CA -0.932 53.864 54.840 -0.072 0.000 0.842 328 L CB 1.961 43.904 42.059 -0.192 0.000 1.444 328 L HN -0.112 nan 8.230 nan 0.000 0.409 329 E N 1.188 121.379 120.200 -0.014 0.000 2.134 329 E HA 0.465 4.794 4.350 -0.036 0.000 0.278 329 E C -1.199 175.388 176.600 -0.021 0.000 0.959 329 E CA -0.869 55.523 56.400 -0.012 0.000 0.783 329 E CB 2.382 32.090 29.700 0.012 0.000 1.095 329 E HN 0.452 nan 8.360 nan 0.000 0.399 330 V N 3.466 123.355 119.914 -0.040 0.000 2.385 330 V HA 0.151 4.250 4.120 -0.036 0.000 0.269 330 V C 0.382 176.461 176.094 -0.025 0.000 1.043 330 V CA -0.230 62.044 62.300 -0.044 0.000 0.906 330 V CB 0.844 32.626 31.823 -0.068 0.000 0.995 330 V HN 0.708 nan 8.190 nan 0.000 0.467 331 S N 4.529 120.220 115.700 -0.015 0.000 2.726 331 S HA 0.518 4.967 4.470 -0.036 0.000 0.308 331 S C 0.581 175.174 174.600 -0.011 0.000 1.115 331 S CA -0.866 57.329 58.200 -0.008 0.000 0.965 331 S CB 1.946 65.147 63.200 0.002 0.000 1.145 331 S HN 0.551 nan 8.310 nan 0.000 0.532 332 K N 0.348 120.743 120.400 -0.009 0.000 2.296 332 K HA 0.057 4.356 4.320 -0.036 0.000 0.200 332 K C 0.434 177.030 176.600 -0.008 0.000 1.048 332 K CA 0.241 56.521 56.287 -0.010 0.000 0.966 332 K CB -0.302 32.192 32.500 -0.010 0.000 0.754 332 K HN 0.556 nan 8.250 nan 0.000 0.466 333 N N 1.539 120.238 118.700 -0.001 0.000 2.406 333 N HA -0.014 4.705 4.740 -0.036 0.000 0.274 333 N C 0.521 176.036 175.510 0.007 0.000 1.249 333 N CA 0.067 53.120 53.050 0.006 0.000 0.951 333 N CB 1.140 39.635 38.487 0.013 0.000 1.241 333 N HN 0.089 nan 8.380 nan 0.000 0.485 334 A N 4.510 127.332 122.820 0.002 0.000 1.908 334 A HA -0.141 4.158 4.320 -0.036 0.000 0.218 334 A C 2.128 179.727 177.584 0.024 0.000 1.181 334 A CA 1.902 53.941 52.037 0.003 0.000 0.627 334 A CB -0.725 18.272 19.000 -0.006 0.000 0.818 334 A HN 0.738 nan 8.150 nan 0.000 0.445 335 A N -1.257 121.585 122.820 0.035 0.000 1.930 335 A HA -0.051 4.247 4.320 -0.036 0.000 0.217 335 A C 2.300 179.914 177.584 0.052 0.000 1.175 335 A CA 2.236 54.303 52.037 0.050 0.000 0.627 335 A CB -1.126 17.909 19.000 0.059 0.000 0.815 335 A HN 0.436 nan 8.150 nan 0.000 0.443 336 T N -0.323 114.257 114.554 0.043 0.000 2.701 336 T HA -0.111 4.217 4.350 -0.036 0.000 0.263 336 T C 2.054 176.788 174.700 0.057 0.000 1.040 336 T CA 1.941 64.068 62.100 0.045 0.000 1.147 336 T CB -0.606 68.282 68.868 0.035 0.000 0.865 336 T HN 0.524 nan 8.240 nan 0.000 0.426 337 T N 2.445 117.026 114.554 0.045 0.000 2.737 337 T HA -0.094 4.234 4.350 -0.036 0.000 0.269 337 T C 1.889 176.651 174.700 0.103 0.000 1.040 337 T CA 1.045 63.174 62.100 0.049 0.000 1.142 337 T CB -0.467 68.403 68.868 0.003 0.000 0.861 337 T HN 0.121 nan 8.240 nan 0.000 0.456 338 L N 1.183 122.465 121.223 0.098 0.000 2.027 338 L HA 0.056 4.375 4.340 -0.036 0.000 0.206 338 L C 2.365 179.334 176.870 0.165 0.000 1.074 338 L CA 1.872 56.804 54.840 0.154 0.000 0.745 338 L CB -0.508 41.617 42.059 0.109 0.000 0.898 338 L HN 0.061 nan 8.230 nan 0.000 0.433 339 K N -0.631 119.836 120.400 0.112 0.000 2.032 339 K HA -0.216 4.082 4.320 -0.036 0.000 0.209 339 K C 1.901 178.571 176.600 0.117 0.000 1.048 339 K CA 1.836 58.179 56.287 0.094 0.000 0.927 339 K CB -0.121 32.420 32.500 0.068 0.000 0.712 339 K HN 0.412 nan 8.250 nan 0.000 0.441 340 N N 0.192 118.972 118.700 0.134 0.000 2.188 340 N HA -0.150 4.569 4.740 -0.036 0.000 0.184 340 N C 1.579 177.233 175.510 0.239 0.000 1.018 340 N CA 0.927 54.072 53.050 0.159 0.000 0.858 340 N CB -0.397 38.165 38.487 0.125 0.000 0.989 340 N HN 0.178 nan 8.380 nan 0.000 0.426 341 F N 1.732 121.739 119.950 0.094 0.000 2.113 341 F HA -0.143 4.363 4.527 -0.035 0.000 0.297 341 F C 2.244 178.188 175.800 0.239 0.000 1.103 341 F CA 0.848 58.926 58.000 0.131 0.000 1.248 341 F CB -0.622 38.398 39.000 0.033 0.000 0.999 341 F HN -0.006 nan 8.300 nan 0.000 0.475 342 c N 1.043 119.672 118.600 0.048 0.000 2.413 342 c HA -0.190 4.358 4.570 -0.036 0.000 0.276 342 c C 2.747 176.844 174.090 0.011 0.000 1.248 342 c CA 1.362 57.667 56.329 -0.040 0.000 1.742 342 c CB -1.172 41.366 42.510 0.045 0.000 2.017 342 c HN 0.451 nan 8.230 nan 0.000 0.481 343 K N -0.858 119.590 120.400 0.081 0.000 2.026 343 K HA -0.232 4.067 4.320 -0.036 0.000 0.208 343 K C 1.881 178.581 176.600 0.165 0.000 1.048 343 K CA 1.997 58.352 56.287 0.112 0.000 0.929 343 K CB -0.313 32.258 32.500 0.118 0.000 0.713 343 K HN 0.713 nan 8.250 nan 0.000 0.439 344 W N 2.604 123.913 121.300 0.014 0.000 2.355 344 W HA -0.285 4.353 4.660 -0.036 0.000 0.309 344 W C 2.270 178.834 176.519 0.075 0.000 1.206 344 W CA 2.232 59.624 57.345 0.078 0.000 1.284 344 W CB -0.070 29.449 29.460 0.098 0.000 1.145 344 W HN 0.163 nan 8.180 nan 0.000 0.502 345 Q N -1.472 118.398 119.800 0.116 0.000 2.172 345 Q HA -0.248 4.070 4.340 -0.036 0.000 0.200 345 Q C 2.201 178.229 176.000 0.047 0.000 0.964 345 Q CA 2.183 57.987 55.803 0.002 0.000 0.855 345 Q CB -1.507 27.059 28.738 -0.286 0.000 0.918 345 Q HN 0.530 nan 8.270 nan 0.000 0.444 346 H N 0.084 119.114 119.070 -0.065 0.000 2.321 346 H HA -0.112 4.423 4.556 -0.036 0.000 0.300 346 H C 1.834 177.070 175.328 -0.153 0.000 1.087 346 H CA 1.930 57.923 56.048 -0.092 0.000 1.319 346 H CB 0.286 30.009 29.762 -0.066 0.000 1.379 346 H HN 0.438 nan 8.280 nan 0.000 0.501 347 Q N 0.220 119.908 119.800 -0.186 0.000 2.226 347 Q HA -0.149 4.170 4.340 -0.036 0.000 0.204 347 Q C 1.376 177.060 176.000 -0.527 0.000 0.975 347 Q CA 1.702 57.300 55.803 -0.342 0.000 0.866 347 Q CB -0.122 28.432 28.738 -0.307 0.000 0.915 347 Q HN 0.600 nan 8.270 nan 0.000 0.440 348 H N -1.081 117.720 119.070 -0.448 0.000 2.539 348 H HA 0.205 4.740 4.556 -0.035 0.000 0.269 348 H C -0.138 175.035 175.328 -0.258 0.000 0.980 348 H CA -0.089 55.705 56.048 -0.423 0.000 1.152 348 H CB 0.253 29.574 29.762 -0.735 0.000 1.407 348 H HN 0.095 nan 8.280 nan 0.000 0.564 349 N N 1.489 120.032 118.700 -0.262 0.000 2.525 349 N HA -0.023 4.695 4.740 -0.036 0.000 0.271 349 N C -0.529 174.723 175.510 -0.430 0.000 1.194 349 N CA -0.051 52.674 53.050 -0.541 0.000 0.964 349 N CB 0.727 38.732 38.487 -0.803 0.000 1.126 349 N HN 0.177 nan 8.380 nan 0.000 0.452 350 Q N 2.835 122.379 119.800 -0.427 0.000 2.337 350 Q HA 0.240 4.558 4.340 -0.036 0.000 0.255 350 Q C -0.180 175.737 176.000 -0.139 0.000 0.997 350 Q CA -0.314 55.267 55.803 -0.371 0.000 0.925 350 Q CB 0.769 29.076 28.738 -0.718 0.000 1.212 350 Q HN 0.496 nan 8.270 nan 0.000 0.436 351 L N 0.901 122.048 121.223 -0.127 0.000 2.452 351 L HA 0.448 4.766 4.340 -0.036 0.000 0.267 351 L C 0.842 177.664 176.870 -0.080 0.000 1.188 351 L CA 0.034 54.849 54.840 -0.042 0.000 0.821 351 L CB 0.425 42.429 42.059 -0.091 0.000 1.102 351 L HN 0.817 nan 8.230 nan 0.000 0.470 352 G N 1.581 110.255 108.800 -0.211 0.000 3.436 352 G HA2 -0.174 3.764 3.960 -0.036 0.000 0.685 352 G HA3 -0.174 3.764 3.960 -0.036 0.000 0.685 352 G C 0.039 174.686 174.900 -0.422 0.000 1.039 352 G CA -0.453 44.503 45.100 -0.240 0.000 0.879 352 G HN 0.769 nan 8.290 nan 0.000 0.478 353 D N 1.026 121.109 120.400 -0.529 0.000 2.350 353 D HA -0.078 4.541 4.640 -0.036 0.000 0.216 353 D C 2.161 178.383 176.300 -0.131 0.000 0.968 353 D CA 1.201 54.910 54.000 -0.486 0.000 0.894 353 D CB 0.171 40.797 40.800 -0.290 0.000 0.909 353 D HN 0.662 nan 8.370 nan 0.000 0.520 354 D N -1.367 118.980 120.400 -0.088 0.000 2.224 354 D HA -0.183 4.435 4.640 -0.036 0.000 0.205 354 D C 0.965 177.272 176.300 0.012 0.000 0.965 354 D CA 0.320 54.303 54.000 -0.028 0.000 0.852 354 D CB -0.758 40.019 40.800 -0.039 0.000 0.947 354 D HN 0.284 nan 8.370 nan 0.000 0.494 355 H N 2.006 121.060 119.070 -0.026 0.000 2.964 355 H HA 0.005 4.539 4.556 -0.036 0.000 0.328 355 H C 0.976 176.336 175.328 0.054 0.000 1.030 355 H CA 0.516 56.573 56.048 0.014 0.000 1.445 355 H CB 0.989 30.761 29.762 0.016 0.000 1.449 355 H HN 0.138 nan 8.280 nan 0.000 0.581 356 E N 3.322 123.539 120.200 0.029 0.000 2.147 356 E HA -0.207 4.122 4.350 -0.036 0.000 0.199 356 E C 0.619 177.374 176.600 0.258 0.000 1.005 356 E CA 1.167 57.638 56.400 0.118 0.000 0.810 356 E CB 0.217 29.933 29.700 0.026 0.000 0.736 356 E HN 0.705 nan 8.360 nan 0.000 0.460 357 E N 0.182 120.669 120.200 0.478 0.000 2.465 357 E HA 0.013 4.342 4.350 -0.036 0.000 0.195 357 E C -0.219 176.477 176.600 0.160 0.000 1.028 357 E CA -0.214 56.357 56.400 0.285 0.000 0.899 357 E CB 0.153 29.984 29.700 0.220 0.000 1.032 357 E HN 0.219 nan 8.360 nan 0.000 0.468 358 H N 0.796 119.902 119.070 0.061 0.000 2.929 358 H HA 0.006 4.541 4.556 -0.036 0.000 0.317 358 H C -0.774 174.549 175.328 -0.009 0.000 1.031 358 H CA 0.009 55.987 56.048 -0.117 0.000 1.466 358 H CB 0.087 29.810 29.762 -0.064 0.000 1.482 358 H HN -0.027 nan 8.280 nan 0.000 0.561 359 Y N 1.873 121.876 120.300 -0.495 0.000 2.487 359 Y HA 0.328 4.856 4.550 -0.035 0.000 0.337 359 Y C 0.437 176.086 175.900 -0.418 0.000 1.076 359 Y CA -1.270 56.658 58.100 -0.288 0.000 1.115 359 Y CB 0.979 39.365 38.460 -0.123 0.000 1.235 359 Y HN 0.499 nan 8.280 nan 0.000 0.468 360 D N 1.358 121.796 120.400 0.064 0.000 2.271 360 D HA 0.237 4.856 4.640 -0.036 0.000 0.206 360 D C 0.118 176.498 176.300 0.135 0.000 0.967 360 D CA 1.017 55.079 54.000 0.103 0.000 0.867 360 D CB 0.436 41.320 40.800 0.141 0.000 0.960 360 D HN 0.643 nan 8.370 nan 0.000 0.509 361 A N -0.046 122.882 122.820 0.181 0.000 2.549 361 A HA 0.717 5.016 4.320 -0.036 0.000 0.297 361 A C -1.448 176.237 177.584 0.169 0.000 1.061 361 A CA -0.480 51.659 52.037 0.170 0.000 0.690 361 A CB 1.978 21.044 19.000 0.110 0.000 1.287 361 A HN 0.033 nan 8.150 nan 0.000 0.402 362 A N 1.916 124.837 122.820 0.169 0.000 2.355 362 A HA 0.758 5.057 4.320 -0.036 0.000 0.317 362 A C -0.849 176.940 177.584 0.341 0.000 1.094 362 A CA -0.420 51.708 52.037 0.151 0.000 0.764 362 A CB 0.638 19.670 19.000 0.054 0.000 1.230 362 A HN 0.737 nan 8.150 nan 0.000 0.448 363 I N 3.030 123.740 120.570 0.233 0.000 2.418 363 I HA 0.340 4.489 4.170 -0.036 0.000 0.287 363 I C -0.773 175.174 176.117 -0.283 0.000 1.008 363 I CA -0.526 60.760 61.300 -0.025 0.000 1.104 363 I CB 1.188 39.112 38.000 -0.125 0.000 1.264 363 I HN 0.603 nan 8.210 nan 0.000 0.438 364 L N 6.992 127.731 121.223 -0.806 0.000 2.289 364 L HA 0.593 4.912 4.340 -0.036 0.000 0.285 364 L C -1.273 175.174 176.870 -0.704 0.000 1.049 364 L CA 0.199 54.472 54.840 -0.946 0.000 0.804 364 L CB 0.920 41.986 42.059 -1.655 0.000 1.195 364 L HN 0.236 nan 8.230 nan 0.000 0.428 365 F N 3.058 122.846 119.950 -0.270 0.000 2.469 365 F HA 0.663 5.164 4.527 -0.043 0.000 0.332 365 F C 0.507 176.233 175.800 -0.124 0.000 1.103 365 F CA -0.406 57.508 58.000 -0.145 0.000 0.979 365 F CB 2.136 41.088 39.000 -0.079 0.000 1.137 365 F HN 0.476 nan 8.300 nan 0.000 0.463 366 T N 1.993 116.591 114.554 0.073 0.000 2.903 366 T HA 0.373 4.702 4.350 -0.036 0.000 0.299 366 T C 0.738 175.485 174.700 0.078 0.000 1.093 366 T CA -0.705 61.420 62.100 0.041 0.000 1.002 366 T CB 1.325 70.172 68.868 -0.035 0.000 1.127 366 T HN 0.563 nan 8.240 nan 0.000 0.488 367 R N 1.240 121.776 120.500 0.061 0.000 2.275 367 R HA 0.178 4.496 4.340 -0.036 0.000 0.199 367 R C 0.269 176.580 176.300 0.019 0.000 0.989 367 R CA 0.129 56.258 56.100 0.048 0.000 1.016 367 R CB -0.041 30.272 30.300 0.021 0.000 0.918 367 R HN 0.597 nan 8.270 nan 0.000 0.473 368 E N 1.808 122.011 120.200 0.005 0.000 2.414 368 E HA -0.080 4.249 4.350 -0.036 0.000 0.263 368 E C -0.304 176.294 176.600 -0.004 0.000 1.000 368 E CA 0.168 56.564 56.400 -0.006 0.000 0.914 368 E CB 0.427 30.117 29.700 -0.017 0.000 0.948 368 E HN -0.052 nan 8.360 nan 0.000 0.444 369 D N 3.581 123.978 120.400 -0.005 0.000 2.367 369 D HA 0.054 4.672 4.640 -0.036 0.000 0.255 369 D C -0.267 176.027 176.300 -0.010 0.000 1.300 369 D CA -0.052 53.945 54.000 -0.005 0.000 0.959 369 D CB -0.234 40.563 40.800 -0.005 0.000 1.064 369 D HN 0.247 nan 8.370 nan 0.000 0.509 370 L N 2.802 124.017 121.223 -0.013 0.000 2.426 370 L HA 0.271 4.590 4.340 -0.036 0.000 0.271 370 L C 0.043 176.901 176.870 -0.021 0.000 1.169 370 L CA -0.572 54.257 54.840 -0.019 0.000 0.836 370 L CB 0.945 42.989 42.059 -0.024 0.000 1.112 370 L HN 0.366 nan 8.230 nan 0.000 0.465 371 c N 2.177 120.763 118.600 -0.022 0.000 2.441 371 c HA 0.703 5.252 4.570 -0.036 0.000 0.318 371 c C 0.874 174.941 174.090 -0.038 0.000 1.222 371 c CA -0.790 55.523 56.329 -0.028 0.000 1.474 371 c CB 0.714 43.212 42.510 -0.021 0.000 2.125 371 c HN 0.979 nan 8.230 nan 0.000 0.479 372 G N 0.959 109.716 108.800 -0.073 0.000 2.641 372 G HA2 0.296 4.235 3.960 -0.036 0.000 0.239 372 G HA3 0.296 4.235 3.960 -0.036 0.000 0.239 372 G C 0.870 175.709 174.900 -0.102 0.000 1.402 372 G CA -0.150 44.867 45.100 -0.139 0.000 1.046 372 G HN 0.912 nan 8.290 nan 0.000 0.565 373 H N -1.747 117.362 119.070 0.065 0.000 2.524 373 H HA 0.024 4.559 4.556 -0.036 0.000 0.282 373 H C 1.423 176.807 175.328 0.094 0.000 1.016 373 H CA 1.407 57.494 56.048 0.065 0.000 1.270 373 H CB 0.116 29.915 29.762 0.063 0.000 1.394 373 H HN 0.586 nan 8.280 nan 0.000 0.568 374 H N 0.488 119.574 119.070 0.026 0.000 2.521 374 H HA 0.210 4.745 4.556 -0.035 0.000 0.267 374 H C 0.038 175.366 175.328 0.000 0.000 0.963 374 H CA 0.797 56.880 56.048 0.058 0.000 1.175 374 H CB 1.466 31.283 29.762 0.093 0.000 1.450 374 H HN 0.344 nan 8.280 nan 0.000 0.472 375 S N -1.213 114.523 115.700 0.060 0.000 2.596 375 S HA 0.247 4.696 4.470 -0.036 0.000 0.270 375 S C 0.244 174.842 174.600 -0.003 0.000 1.155 375 S CA -0.370 57.850 58.200 0.035 0.000 0.827 375 S CB 1.002 64.320 63.200 0.196 0.000 1.130 375 S HN 0.286 nan 8.310 nan 0.000 0.467 376 c N 1.923 120.518 118.600 -0.008 0.000 2.626 376 c HA 0.236 4.784 4.570 -0.036 0.000 0.266 376 c C 1.511 175.595 174.090 -0.011 0.000 1.317 376 c CA -0.152 56.168 56.329 -0.014 0.000 1.716 376 c CB -1.739 40.763 42.510 -0.013 0.000 1.819 376 c HN 0.819 nan 8.230 nan 0.000 0.578 377 D N 0.962 121.360 120.400 -0.004 0.000 2.263 377 D HA -0.061 4.557 4.640 -0.036 0.000 0.208 377 D C 1.067 177.347 176.300 -0.033 0.000 0.971 377 D CA 0.875 54.866 54.000 -0.014 0.000 0.867 377 D CB -0.380 40.414 40.800 -0.011 0.000 0.929 377 D HN 0.373 nan 8.370 nan 0.000 0.492 378 T N 0.783 115.313 114.554 -0.040 0.000 2.891 378 T HA -0.008 4.321 4.350 -0.036 0.000 0.296 378 T C 1.497 176.175 174.700 -0.038 0.000 1.025 378 T CA 0.365 62.433 62.100 -0.053 0.000 1.149 378 T CB 0.675 69.506 68.868 -0.061 0.000 1.007 378 T HN 0.064 nan 8.240 nan 0.000 0.528 379 L N 1.952 123.149 121.223 -0.044 0.000 2.781 379 L HA 0.405 4.724 4.340 -0.036 0.000 0.245 379 L C 1.199 178.056 176.870 -0.022 0.000 1.118 379 L CA -0.172 54.655 54.840 -0.022 0.000 0.918 379 L CB 0.428 42.479 42.059 -0.013 0.000 1.246 379 L HN 0.793 nan 8.230 nan 0.000 0.526 380 G N -0.012 108.775 108.800 -0.023 0.000 2.601 380 G HA2 0.578 4.517 3.960 -0.036 0.000 0.291 380 G HA3 0.578 4.517 3.960 -0.036 0.000 0.291 380 G C -1.833 173.098 174.900 0.051 0.000 1.456 380 G CA -0.347 44.753 45.100 0.001 0.000 0.804 380 G HN -0.175 nan 8.290 nan 0.000 0.499 381 M N 0.139 119.779 119.600 0.067 0.000 2.465 381 M HA 0.696 5.155 4.480 -0.036 0.000 0.284 381 M C -1.616 174.755 176.300 0.118 0.000 1.212 381 M CA -0.603 54.761 55.300 0.106 0.000 0.910 381 M CB 2.297 34.933 32.600 0.061 0.000 1.725 381 M HN 1.613 nan 8.290 nan 0.000 0.477 382 A N 2.377 125.279 122.820 0.136 0.000 2.577 382 A HA 0.575 4.873 4.320 -0.036 0.000 0.297 382 A C -1.693 175.912 177.584 0.036 0.000 1.060 382 A CA -0.863 51.243 52.037 0.115 0.000 0.697 382 A CB 1.254 20.357 19.000 0.171 0.000 1.281 382 A HN 0.762 nan 8.150 nan 0.000 0.402 383 D N 0.380 120.793 120.400 0.022 0.000 2.364 383 D HA 0.304 4.923 4.640 -0.036 0.000 0.236 383 D C 0.047 176.313 176.300 -0.056 0.000 1.221 383 D CA 0.375 54.356 54.000 -0.032 0.000 0.891 383 D CB 0.862 41.658 40.800 -0.007 0.000 1.190 383 D HN 0.226 nan 8.370 nan 0.000 0.449 384 V N 0.535 120.384 119.914 -0.109 0.000 2.370 384 V HA 0.481 4.580 4.120 -0.036 0.000 0.279 384 V C 1.190 177.242 176.094 -0.070 0.000 1.029 384 V CA 0.272 62.502 62.300 -0.118 0.000 0.870 384 V CB 0.724 32.429 31.823 -0.196 0.000 0.984 384 V HN 0.895 nan 8.190 nan 0.000 0.451 385 G N 4.117 112.875 108.800 -0.070 0.000 2.157 385 G HA2 -0.268 3.671 3.960 -0.036 0.000 0.248 385 G HA3 -0.268 3.671 3.960 -0.036 0.000 0.248 385 G C 0.643 175.657 174.900 0.190 0.000 0.979 385 G CA 0.475 45.617 45.100 0.070 0.000 0.650 385 G HN 1.024 nan 8.290 nan 0.000 0.529 386 T N -1.557 113.054 114.554 0.095 0.000 3.163 386 T HA 0.423 4.752 4.350 -0.036 0.000 0.252 386 T C 2.085 176.862 174.700 0.128 0.000 1.056 386 T CA 0.593 62.750 62.100 0.094 0.000 0.947 386 T CB 0.291 69.187 68.868 0.047 0.000 1.016 386 T HN 0.454 nan 8.240 nan 0.000 0.554 387 I N 0.495 121.170 120.570 0.175 0.000 2.399 387 I HA -0.160 3.989 4.170 -0.036 0.000 0.254 387 I C 1.261 177.474 176.117 0.161 0.000 1.146 387 I CA 1.160 62.557 61.300 0.161 0.000 1.412 387 I CB 0.033 38.130 38.000 0.162 0.000 1.076 387 I HN 0.377 nan 8.210 nan 0.000 0.432 388 c N 0.247 118.949 118.600 0.170 0.000 2.778 388 c HA 0.316 4.864 4.570 -0.036 0.000 0.294 388 c C 0.867 175.017 174.090 0.099 0.000 1.331 388 c CA -0.406 56.001 56.329 0.131 0.000 1.741 388 c CB -1.312 41.266 42.510 0.113 0.000 2.106 388 c HN 0.275 nan 8.230 nan 0.000 0.603 389 S N 2.555 118.309 115.700 0.090 0.000 2.512 389 S HA 0.205 4.654 4.470 -0.036 0.000 0.291 389 S C -1.609 173.031 174.600 0.067 0.000 1.151 389 S CA -0.476 57.760 58.200 0.059 0.000 1.120 389 S CB 0.891 64.110 63.200 0.031 0.000 1.029 389 S HN 0.265 nan 8.310 nan 0.000 0.485 390 P HA -0.240 nan 4.420 nan 0.000 0.218 390 P C 1.644 179.029 177.300 0.142 0.000 1.152 390 P CA 1.135 64.322 63.100 0.145 0.000 0.857 390 P CB 0.143 31.972 31.700 0.215 0.000 0.787 391 E N -0.859 119.317 120.200 -0.040 0.000 2.204 391 E HA -0.141 4.188 4.350 -0.036 0.000 0.194 391 E C 1.153 177.709 176.600 -0.075 0.000 0.989 391 E CA 1.072 57.323 56.400 -0.248 0.000 0.824 391 E CB -0.376 29.036 29.700 -0.480 0.000 0.756 391 E HN 0.218 nan 8.360 nan 0.000 0.477 392 R N 0.673 121.163 120.500 -0.017 0.000 2.596 392 R HA 0.204 4.523 4.340 -0.036 0.000 0.369 392 R C 0.109 176.442 176.300 0.055 0.000 1.042 392 R CA -0.060 56.050 56.100 0.017 0.000 1.120 392 R CB 0.543 30.845 30.300 0.004 0.000 1.353 392 R HN -0.049 nan 8.270 nan 0.000 0.564 393 S N 1.513 117.258 115.700 0.076 0.000 3.483 393 S HA 0.263 4.712 4.470 -0.036 0.000 0.274 393 S C -0.081 174.594 174.600 0.125 0.000 1.289 393 S CA -0.402 57.859 58.200 0.102 0.000 0.938 393 S CB -0.785 62.484 63.200 0.114 0.000 1.453 393 S HN 0.399 nan 8.310 nan 0.000 0.494 394 c N 1.510 120.191 118.600 0.136 0.000 3.170 394 c HA 0.989 5.538 4.570 -0.036 0.000 0.319 394 c C -0.339 173.879 174.090 0.214 0.000 1.260 394 c CA -1.056 55.402 56.329 0.214 0.000 1.374 394 c CB 0.672 43.291 42.510 0.181 0.000 1.739 394 c HN 0.775 nan 8.230 nan 0.000 0.479 395 A N 0.611 123.578 122.820 0.245 0.000 2.587 395 A HA 0.974 5.273 4.320 -0.036 0.000 0.293 395 A C -0.787 176.778 177.584 -0.032 0.000 1.087 395 A CA -0.174 51.927 52.037 0.106 0.000 0.692 395 A CB 1.324 20.358 19.000 0.057 0.000 1.291 395 A HN 2.434 nan 8.150 nan 0.000 0.407 396 V N -0.721 119.139 119.914 -0.090 0.000 2.680 396 V HA 0.878 4.976 4.120 -0.036 0.000 0.309 396 V C -0.861 175.104 176.094 -0.216 0.000 1.052 396 V CA -0.782 61.378 62.300 -0.233 0.000 0.908 396 V CB 1.588 33.318 31.823 -0.155 0.000 1.001 396 V HN 0.686 nan 8.190 nan 0.000 0.431 397 I N 2.419 122.802 120.570 -0.313 0.000 2.534 397 I HA 0.473 4.622 4.170 -0.036 0.000 0.288 397 I C -0.178 175.874 176.117 -0.108 0.000 1.077 397 I CA -0.265 60.890 61.300 -0.241 0.000 1.051 397 I CB 1.928 39.646 38.000 -0.470 0.000 1.234 397 I HN 0.969 nan 8.210 nan 0.000 0.425 398 E N 4.549 124.735 120.200 -0.023 0.000 2.129 398 E HA 0.069 4.398 4.350 -0.036 0.000 0.283 398 E C -0.672 175.991 176.600 0.106 0.000 1.080 398 E CA -0.403 56.016 56.400 0.033 0.000 0.867 398 E CB 0.828 30.540 29.700 0.020 0.000 1.056 398 E HN 0.493 nan 8.360 nan 0.000 0.404 399 D N 4.023 124.525 120.400 0.171 0.000 2.344 399 D HA -0.035 4.584 4.640 -0.036 0.000 0.253 399 D C 0.138 176.536 176.300 0.164 0.000 1.255 399 D CA -0.219 53.923 54.000 0.236 0.000 0.894 399 D CB 0.722 41.724 40.800 0.337 0.000 1.067 399 D HN 0.445 nan 8.370 nan 0.000 0.492 400 D N 2.512 122.997 120.400 0.142 0.000 2.349 400 D HA 0.117 4.736 4.640 -0.036 0.000 0.214 400 D C 1.596 177.934 176.300 0.063 0.000 1.063 400 D CA 0.297 54.353 54.000 0.094 0.000 0.847 400 D CB -0.235 40.632 40.800 0.111 0.000 0.933 400 D HN 0.539 nan 8.370 nan 0.000 0.513 401 G N 0.279 109.150 108.800 0.118 0.000 2.196 401 G HA2 -0.315 3.623 3.960 -0.036 0.000 0.268 401 G HA3 -0.315 3.623 3.960 -0.036 0.000 0.268 401 G C 0.690 175.580 174.900 -0.016 0.000 0.975 401 G CA 0.858 46.025 45.100 0.110 0.000 0.648 401 G HN 0.369 nan 8.290 nan 0.000 0.538 402 L N -1.281 119.859 121.223 -0.139 0.000 2.526 402 L HA 0.401 4.720 4.340 -0.036 0.000 0.210 402 L C 1.807 178.303 176.870 -0.624 0.000 1.048 402 L CA 1.535 56.104 54.840 -0.452 0.000 0.852 402 L CB -0.289 41.361 42.059 -0.683 0.000 1.128 402 L HN 0.435 nan 8.230 nan 0.000 0.482 403 H N -1.979 117.072 119.070 -0.031 0.000 3.230 403 H HA 0.413 4.940 4.556 -0.049 0.000 0.259 403 H C 1.750 177.038 175.328 -0.066 0.000 1.195 403 H CA 0.571 56.574 56.048 -0.075 0.000 1.112 403 H CB 0.413 30.224 29.762 0.081 0.000 1.638 403 H HN 0.129 nan 8.280 nan 0.000 0.624 404 A N 1.618 124.471 122.820 0.055 0.000 1.948 404 A HA -0.172 4.127 4.320 -0.036 0.000 0.220 404 A C 2.569 180.194 177.584 0.069 0.000 1.177 404 A CA 1.946 54.046 52.037 0.106 0.000 0.636 404 A CB -0.581 18.517 19.000 0.164 0.000 0.815 404 A HN 0.390 nan 8.150 nan 0.000 0.449 405 A N -1.128 121.645 122.820 -0.078 0.000 1.933 405 A HA -0.027 4.271 4.320 -0.036 0.000 0.218 405 A C 2.060 179.687 177.584 0.072 0.000 1.175 405 A CA 1.355 53.351 52.037 -0.068 0.000 0.628 405 A CB -0.773 18.101 19.000 -0.210 0.000 0.814 405 A HN 0.579 nan 8.150 nan 0.000 0.444 406 F N 0.299 120.270 119.950 0.034 0.000 2.146 406 F HA -0.169 4.252 4.527 -0.177 0.000 0.298 406 F C 2.789 178.610 175.800 0.036 0.000 1.096 406 F CA 1.176 59.175 58.000 -0.001 0.000 1.275 406 F CB -0.598 38.389 39.000 -0.021 0.000 1.008 406 F HN 0.164 nan 8.300 nan 0.000 0.480 407 T N -0.005 114.690 114.554 0.235 0.000 2.746 407 T HA -0.165 4.164 4.350 -0.036 0.000 0.267 407 T C 2.094 176.890 174.700 0.161 0.000 1.039 407 T CA 1.208 63.391 62.100 0.139 0.000 1.142 407 T CB -0.640 68.279 68.868 0.086 0.000 0.866 407 T HN 0.019 nan 8.240 nan 0.000 0.444 408 V N 1.835 121.843 119.914 0.158 0.000 2.255 408 V HA -0.231 3.868 4.120 -0.036 0.000 0.247 408 V C 2.936 179.179 176.094 0.248 0.000 1.051 408 V CA 1.876 64.271 62.300 0.158 0.000 1.018 408 V CB -1.292 30.642 31.823 0.186 0.000 0.641 408 V HN 0.561 nan 8.190 nan 0.000 0.445 409 A N -0.804 122.201 122.820 0.307 0.000 1.908 409 A HA -0.337 3.962 4.320 -0.036 0.000 0.218 409 A C 2.091 179.920 177.584 0.408 0.000 1.181 409 A CA 2.527 54.827 52.037 0.439 0.000 0.627 409 A CB -0.907 18.250 19.000 0.261 0.000 0.818 409 A HN 0.815 nan 8.150 nan 0.000 0.445 410 H N -0.728 118.437 119.070 0.159 0.000 2.357 410 H HA -0.062 4.467 4.556 -0.044 0.000 0.301 410 H C 1.983 177.303 175.328 -0.012 0.000 1.082 410 H CA 1.610 57.688 56.048 0.051 0.000 1.342 410 H CB 0.133 29.890 29.762 -0.008 0.000 1.389 410 H HN 0.385 nan 8.280 nan 0.000 0.511 411 E N 0.592 120.947 120.200 0.258 0.000 2.072 411 E HA -0.110 4.219 4.350 -0.036 0.000 0.190 411 E C 2.486 179.178 176.600 0.153 0.000 0.982 411 E CA 0.902 57.436 56.400 0.224 0.000 0.803 411 E CB -0.131 29.681 29.700 0.187 0.000 0.755 411 E HN 0.621 nan 8.360 nan 0.000 0.453 412 I N 1.067 121.731 120.570 0.158 0.000 2.286 412 I HA -0.190 3.958 4.170 -0.036 0.000 0.248 412 I C 2.444 178.622 176.117 0.102 0.000 1.115 412 I CA 1.214 62.586 61.300 0.120 0.000 1.392 412 I CB -0.606 37.456 38.000 0.104 0.000 1.065 412 I HN 0.110 nan 8.210 nan 0.000 0.418 413 G N 0.268 109.160 108.800 0.154 0.000 2.446 413 G HA2 -0.277 3.661 3.960 -0.036 0.000 0.217 413 G HA3 -0.277 3.661 3.960 -0.036 0.000 0.217 413 G C 1.490 176.322 174.900 -0.113 0.000 1.168 413 G CA 0.818 45.927 45.100 0.015 0.000 0.771 413 G HN 0.336 nan 8.290 nan 0.000 0.551 414 H N 0.588 119.599 119.070 -0.098 0.000 2.319 414 H HA -0.009 4.531 4.556 -0.028 0.000 0.299 414 H C 2.795 178.032 175.328 -0.153 0.000 1.092 414 H CA 1.180 57.146 56.048 -0.136 0.000 1.302 414 H CB -0.666 29.056 29.762 -0.067 0.000 1.373 414 H HN 0.259 nan 8.280 nan 0.000 0.497 415 L N 0.229 121.478 121.223 0.043 0.000 2.081 415 L HA -0.194 4.125 4.340 -0.036 0.000 0.212 415 L C 2.038 178.806 176.870 -0.172 0.000 1.080 415 L CA 0.914 55.745 54.840 -0.015 0.000 0.754 415 L CB -0.435 41.645 42.059 0.035 0.000 0.893 415 L HN 0.163 nan 8.230 nan 0.000 0.433 416 L N -0.336 120.708 121.223 -0.298 0.000 2.645 416 L HA 0.116 4.435 4.340 -0.036 0.000 0.235 416 L C 1.323 177.400 176.870 -1.323 0.000 1.150 416 L CA 0.515 54.941 54.840 -0.690 0.000 0.911 416 L CB -0.309 41.548 42.059 -0.337 0.000 1.077 416 L HN 0.486 nan 8.230 nan 0.000 0.438 417 G N -0.306 107.978 108.800 -0.859 0.000 2.176 417 G HA2 -0.228 3.711 3.960 -0.036 0.000 0.232 417 G HA3 -0.228 3.711 3.960 -0.036 0.000 0.232 417 G C 0.156 174.875 174.900 -0.302 0.000 0.986 417 G CA -0.516 44.202 45.100 -0.636 0.000 0.643 417 G HN 0.182 nan 8.290 nan 0.000 0.522 418 L N 1.869 122.959 121.223 -0.222 0.000 2.349 418 L HA 0.535 4.853 4.340 -0.036 0.000 0.275 418 L C 0.847 177.688 176.870 -0.049 0.000 1.115 418 L CA -0.412 54.356 54.840 -0.121 0.000 0.820 418 L CB 1.349 43.334 42.059 -0.125 0.000 1.135 418 L HN 0.162 nan 8.230 nan 0.000 0.445 419 S N 0.352 115.993 115.700 -0.098 0.000 2.707 419 S HA 0.324 4.773 4.470 -0.036 0.000 0.276 419 S C -0.233 174.404 174.600 0.061 0.000 1.179 419 S CA -0.697 57.450 58.200 -0.089 0.000 0.992 419 S CB 0.632 63.743 63.200 -0.148 0.000 1.030 419 S HN 0.487 nan 8.310 nan 0.000 0.554 420 H N 0.687 119.858 119.070 0.169 0.000 2.790 420 H HA 0.057 4.591 4.556 -0.037 0.000 0.358 420 H C 0.460 175.871 175.328 0.138 0.000 1.103 420 H CA -0.421 55.719 56.048 0.153 0.000 1.426 420 H CB 0.467 30.337 29.762 0.181 0.000 1.424 420 H HN 0.548 nan 8.280 nan 0.000 0.599 421 D N 1.063 121.606 120.400 0.238 0.000 2.218 421 D HA -0.139 4.479 4.640 -0.036 0.000 0.204 421 D C 0.930 177.312 176.300 0.136 0.000 0.976 421 D CA 1.170 55.260 54.000 0.149 0.000 0.853 421 D CB -0.072 40.772 40.800 0.073 0.000 0.939 421 D HN 0.679 nan 8.370 nan 0.000 0.481 422 D N 0.290 120.775 120.400 0.143 0.000 2.460 422 D HA -0.021 4.597 4.640 -0.036 0.000 0.229 422 D C 0.181 176.568 176.300 0.144 0.000 1.170 422 D CA -0.163 53.901 54.000 0.106 0.000 0.827 422 D CB -0.242 40.589 40.800 0.051 0.000 0.973 422 D HN -0.036 nan 8.370 nan 0.000 0.496 423 S N -0.639 115.181 115.700 0.200 0.000 2.646 423 S HA 0.306 4.754 4.470 -0.036 0.000 0.276 423 S C 1.077 175.781 174.600 0.174 0.000 1.222 423 S CA -0.703 57.619 58.200 0.204 0.000 1.014 423 S CB 2.771 66.118 63.200 0.246 0.000 0.991 423 S HN -0.164 nan 8.310 nan 0.000 0.533 424 K N 0.579 121.069 120.400 0.149 0.000 2.074 424 K HA -0.073 4.226 4.320 -0.036 0.000 0.209 424 K C 1.575 178.255 176.600 0.133 0.000 1.048 424 K CA 1.697 58.054 56.287 0.116 0.000 0.926 424 K CB -0.855 31.703 32.500 0.096 0.000 0.713 424 K HN 0.695 nan 8.250 nan 0.000 0.444 425 F N 0.293 120.277 119.950 0.056 0.000 2.065 425 F HA -0.359 4.145 4.527 -0.039 0.000 0.298 425 F C 2.034 177.889 175.800 0.091 0.000 1.112 425 F CA 1.907 59.941 58.000 0.058 0.000 1.212 425 F CB -0.608 38.423 39.000 0.052 0.000 0.975 425 F HN 0.074 nan 8.300 nan 0.000 0.476 426 c N 0.127 118.857 118.600 0.216 0.000 2.446 426 c HA -0.138 4.411 4.570 -0.036 0.000 0.277 426 c C 2.698 176.863 174.090 0.125 0.000 1.275 426 c CA 1.220 57.661 56.329 0.186 0.000 1.727 426 c CB -1.180 41.490 42.510 0.267 0.000 2.010 426 c HN 0.624 nan 8.230 nan 0.000 0.486 427 E N 1.017 121.270 120.200 0.090 0.000 2.058 427 E HA -0.240 4.089 4.350 -0.036 0.000 0.194 427 E C 1.963 178.566 176.600 0.004 0.000 0.997 427 E CA 1.426 57.863 56.400 0.061 0.000 0.801 427 E CB -0.106 29.626 29.700 0.053 0.000 0.746 427 E HN 0.646 nan 8.360 nan 0.000 0.450 428 E N -0.683 119.483 120.200 -0.057 0.000 2.204 428 E HA -0.118 4.211 4.350 -0.036 0.000 0.194 428 E C 1.955 178.427 176.600 -0.214 0.000 0.989 428 E CA 1.303 57.635 56.400 -0.114 0.000 0.824 428 E CB 0.093 29.725 29.700 -0.112 0.000 0.756 428 E HN 0.261 nan 8.360 nan 0.000 0.477 429 T N -0.082 114.281 114.554 -0.319 0.000 2.851 429 T HA -0.030 4.299 4.350 -0.036 0.000 0.262 429 T C 1.133 175.458 174.700 -0.625 0.000 1.043 429 T CA 0.903 62.681 62.100 -0.537 0.000 1.140 429 T CB -0.040 68.404 68.868 -0.707 0.000 0.872 429 T HN 0.113 nan 8.240 nan 0.000 0.446 430 F N -0.235 119.653 119.950 -0.102 0.000 2.724 430 F HA 0.422 4.933 4.527 -0.028 0.000 0.306 430 F C 1.937 177.714 175.800 -0.038 0.000 1.100 430 F CA 0.049 58.016 58.000 -0.054 0.000 1.255 430 F CB 0.487 39.467 39.000 -0.033 0.000 1.072 430 F HN 0.278 nan 8.300 nan 0.000 0.589 431 G N 0.665 109.516 108.800 0.084 0.000 2.199 431 G HA2 -0.245 3.694 3.960 -0.036 0.000 0.254 431 G HA3 -0.245 3.694 3.960 -0.036 0.000 0.254 431 G C 0.275 175.213 174.900 0.064 0.000 0.982 431 G CA 0.341 45.472 45.100 0.053 0.000 0.632 431 G HN 0.661 nan 8.290 nan 0.000 0.529 432 S N -1.694 114.063 115.700 0.096 0.000 2.672 432 S HA 0.854 5.302 4.470 -0.036 0.000 0.271 432 S C -0.690 173.951 174.600 0.068 0.000 1.171 432 S CA 0.520 58.759 58.200 0.064 0.000 0.817 432 S CB 2.045 65.271 63.200 0.044 0.000 1.150 432 S HN 1.780 nan 8.310 nan 0.000 0.478 433 T N -1.566 113.010 114.554 0.037 0.000 2.900 433 T HA 0.708 5.037 4.350 -0.036 0.000 0.295 433 T C -1.301 173.396 174.700 -0.004 0.000 1.044 433 T CA -0.740 61.377 62.100 0.028 0.000 0.995 433 T CB 1.711 70.605 68.868 0.043 0.000 1.072 433 T HN 0.681 nan 8.240 nan 0.000 0.473 434 E N 1.722 121.909 120.200 -0.022 0.000 2.175 434 E HA 0.377 4.705 4.350 -0.036 0.000 0.278 434 E C -0.649 175.926 176.600 -0.042 0.000 0.969 434 E CA -0.888 55.487 56.400 -0.043 0.000 0.796 434 E CB 1.091 30.750 29.700 -0.068 0.000 1.104 434 E HN 0.574 nan 8.360 nan 0.000 0.395 435 D N 1.764 122.133 120.400 -0.052 0.000 2.388 435 D HA 0.155 4.774 4.640 -0.036 0.000 0.254 435 D C 0.107 176.348 176.300 -0.097 0.000 1.111 435 D CA -0.318 53.642 54.000 -0.066 0.000 0.993 435 D CB 0.855 41.620 40.800 -0.059 0.000 1.118 435 D HN 0.382 nan 8.370 nan 0.000 0.502 436 K N -0.872 119.454 120.400 -0.123 0.000 3.281 436 K HA -0.158 4.141 4.320 -0.036 0.000 0.295 436 K C -0.133 176.330 176.600 -0.228 0.000 1.233 436 K CA 0.674 56.860 56.287 -0.168 0.000 0.866 436 K CB -0.627 31.788 32.500 -0.142 0.000 1.265 436 K HN 0.292 nan 8.250 nan 0.000 0.482 437 R N 0.114 120.485 120.500 -0.215 0.000 2.873 437 R HA 0.364 4.682 4.340 -0.036 0.000 0.264 437 R C 1.427 177.543 176.300 -0.306 0.000 1.026 437 R CA -0.864 55.072 56.100 -0.273 0.000 1.002 437 R CB 0.298 30.501 30.300 -0.162 0.000 1.174 437 R HN -0.054 nan 8.270 nan 0.000 0.488 438 L N 0.714 121.664 121.223 -0.456 0.000 2.131 438 L HA -0.079 4.239 4.340 -0.036 0.000 0.210 438 L C 1.587 178.427 176.870 -0.050 0.000 1.092 438 L CA 1.165 55.746 54.840 -0.431 0.000 0.759 438 L CB -0.138 41.404 42.059 -0.861 0.000 0.903 438 L HN 0.352 nan 8.230 nan 0.000 0.435 439 M N -0.728 118.872 119.600 -0.001 0.000 2.628 439 M HA 0.074 4.532 4.480 -0.036 0.000 0.232 439 M C 0.999 177.401 176.300 0.171 0.000 1.128 439 M CA 0.186 55.518 55.300 0.053 0.000 1.040 439 M CB -1.034 31.589 32.600 0.038 0.000 1.608 439 M HN 0.018 nan 8.290 nan 0.000 0.507 440 S N 0.941 116.681 115.700 0.067 0.000 2.558 440 S HA 0.043 4.492 4.470 -0.036 0.000 0.288 440 S C 1.476 176.019 174.600 -0.095 0.000 1.318 440 S CA 0.327 58.519 58.200 -0.013 0.000 1.056 440 S CB 0.645 63.793 63.200 -0.087 0.000 0.853 440 S HN 0.588 nan 8.310 nan 0.000 0.505 441 S N 4.044 119.567 115.700 -0.296 0.000 2.481 441 S HA 0.041 4.490 4.470 -0.036 0.000 0.231 441 S C 0.722 175.133 174.600 -0.315 0.000 0.996 441 S CA 0.150 58.006 58.200 -0.573 0.000 0.942 441 S CB -0.522 62.324 63.200 -0.589 0.000 0.768 441 S HN 0.755 nan 8.310 nan 0.000 0.520 442 I N 0.268 120.707 120.570 -0.218 0.000 2.478 442 I HA 0.565 4.713 4.170 -0.036 0.000 0.287 442 I C -0.711 175.299 176.117 -0.179 0.000 1.042 442 I CA -1.836 59.356 61.300 -0.180 0.000 1.067 442 I CB 1.191 39.112 38.000 -0.132 0.000 1.233 442 I HN 0.208 nan 8.210 nan 0.000 0.431 443 L N 5.090 126.192 121.223 -0.202 0.000 2.313 443 L HA 0.643 4.962 4.340 -0.036 0.000 0.282 443 L C 0.896 177.654 176.870 -0.187 0.000 1.092 443 L CA 0.160 54.870 54.840 -0.217 0.000 0.831 443 L CB 1.263 43.167 42.059 -0.258 0.000 1.159 443 L HN 0.855 nan 8.230 nan 0.000 0.442 444 T N 0.135 114.591 114.554 -0.162 0.000 3.480 444 T HA 0.351 4.679 4.350 -0.036 0.000 0.229 444 T C 0.706 175.341 174.700 -0.108 0.000 0.944 444 T CA 0.427 62.455 62.100 -0.119 0.000 1.388 444 T CB -0.209 68.601 68.868 -0.097 0.000 1.180 444 T HN 0.805 nan 8.240 nan 0.000 0.414 445 S N 0.184 115.807 115.700 -0.129 0.000 2.618 445 S HA 0.717 5.166 4.470 -0.036 0.000 0.277 445 S C -1.523 172.932 174.600 -0.242 0.000 1.138 445 S CA -1.081 57.042 58.200 -0.128 0.000 0.844 445 S CB 1.709 64.865 63.200 -0.074 0.000 1.127 445 S HN 0.347 nan 8.310 nan 0.000 0.474 446 I N 2.388 122.767 120.570 -0.317 0.000 2.362 446 I HA 0.369 4.517 4.170 -0.036 0.000 0.289 446 I C -0.194 175.752 176.117 -0.284 0.000 0.994 446 I CA -0.410 60.618 61.300 -0.454 0.000 1.158 446 I CB 1.334 38.787 38.000 -0.912 0.000 1.315 446 I HN 0.843 nan 8.210 nan 0.000 0.451 447 D N 5.465 125.709 120.400 -0.261 0.000 2.349 447 D HA 0.165 4.784 4.640 -0.036 0.000 0.266 447 D C 1.109 177.281 176.300 -0.213 0.000 1.293 447 D CA 0.131 54.018 54.000 -0.189 0.000 0.926 447 D CB 1.366 42.066 40.800 -0.168 0.000 1.090 447 D HN 0.671 nan 8.370 nan 0.000 0.502 448 A N 3.322 126.062 122.820 -0.133 0.000 1.940 448 A HA -0.206 4.092 4.320 -0.036 0.000 0.219 448 A C 2.123 179.653 177.584 -0.091 0.000 1.176 448 A CA 2.011 53.988 52.037 -0.100 0.000 0.631 448 A CB -0.435 18.554 19.000 -0.018 0.000 0.814 448 A HN 0.620 nan 8.150 nan 0.000 0.446 449 S N -1.846 113.826 115.700 -0.046 0.000 2.522 449 S HA 0.086 4.535 4.470 -0.036 0.000 0.227 449 S C 0.747 175.362 174.600 0.024 0.000 0.986 449 S CA 0.995 59.233 58.200 0.064 0.000 0.929 449 S CB -0.045 63.181 63.200 0.043 0.000 0.769 449 S HN 0.487 nan 8.310 nan 0.000 0.529 450 K N 1.342 121.612 120.400 -0.216 0.000 2.987 450 K HA 0.272 4.570 4.320 -0.036 0.000 0.224 450 K C -2.736 173.623 176.600 -0.401 0.000 1.209 450 K CA -1.260 54.871 56.287 -0.260 0.000 0.971 450 K CB 1.381 33.833 32.500 -0.079 0.000 1.252 450 K HN -0.024 nan 8.250 nan 0.000 0.580 451 P HA -0.076 nan 4.420 nan 0.000 0.226 451 P C -0.680 176.134 177.300 -0.810 0.000 1.153 451 P CA 0.596 63.227 63.100 -0.782 0.000 0.777 451 P CB 0.112 31.220 31.700 -0.988 0.000 0.794 452 W N 0.716 121.866 121.300 -0.250 0.000 2.666 452 W HA 0.375 5.080 4.660 0.074 0.000 0.334 452 W C 0.627 177.062 176.519 -0.140 0.000 1.051 452 W CA -0.760 56.478 57.345 -0.179 0.000 1.224 452 W CB 1.038 30.409 29.460 -0.149 0.000 1.405 452 W HN -0.251 nan 8.180 nan 0.000 0.513 453 S N 1.090 116.864 115.700 0.124 0.000 2.614 453 S HA 0.177 4.625 4.470 -0.036 0.000 0.265 453 S C 1.159 175.738 174.600 -0.036 0.000 1.303 453 S CA -0.481 57.719 58.200 0.000 0.000 1.000 453 S CB 1.568 64.755 63.200 -0.022 0.000 0.935 453 S HN 0.541 nan 8.310 nan 0.000 0.551 454 K N 0.336 120.631 120.400 -0.175 0.000 2.147 454 K HA -0.074 4.224 4.320 -0.036 0.000 0.205 454 K C 2.203 178.582 176.600 -0.369 0.000 1.049 454 K CA 1.650 57.759 56.287 -0.297 0.000 0.936 454 K CB -1.194 31.008 32.500 -0.496 0.000 0.722 454 K HN 0.724 nan 8.250 nan 0.000 0.446 455 c N 0.115 118.479 118.600 -0.394 0.000 2.413 455 c HA -0.120 4.428 4.570 -0.036 0.000 0.276 455 c C 2.445 176.622 174.090 0.145 0.000 1.248 455 c CA 1.780 58.100 56.329 -0.015 0.000 1.742 455 c CB -1.166 41.415 42.510 0.118 0.000 2.017 455 c HN 0.607 nan 8.230 nan 0.000 0.481 456 T N 0.665 115.264 114.554 0.075 0.000 2.674 456 T HA -0.167 4.161 4.350 -0.036 0.000 0.265 456 T C 2.050 176.755 174.700 0.008 0.000 1.039 456 T CA 2.354 64.487 62.100 0.056 0.000 1.150 456 T CB -0.517 68.409 68.868 0.096 0.000 0.864 456 T HN 0.841 nan 8.240 nan 0.000 0.427 457 S N 1.956 117.656 115.700 0.001 0.000 2.368 457 S HA -0.050 4.398 4.470 -0.036 0.000 0.225 457 S C 2.402 177.038 174.600 0.060 0.000 1.030 457 S CA 1.177 59.372 58.200 -0.008 0.000 0.999 457 S CB -0.682 62.523 63.200 0.008 0.000 0.844 457 S HN 0.496 nan 8.310 nan 0.000 0.459 458 A N 1.733 124.631 122.820 0.130 0.000 1.898 458 A HA -0.008 4.291 4.320 -0.036 0.000 0.216 458 A C 2.458 180.166 177.584 0.206 0.000 1.181 458 A CA 2.044 54.209 52.037 0.212 0.000 0.620 458 A CB -1.634 17.615 19.000 0.416 0.000 0.819 458 A HN 0.589 nan 8.150 nan 0.000 0.442 459 T N -0.106 114.582 114.554 0.224 0.000 2.777 459 T HA -0.073 4.255 4.350 -0.036 0.000 0.266 459 T C 1.837 176.636 174.700 0.166 0.000 1.040 459 T CA 1.400 63.634 62.100 0.223 0.000 1.141 459 T CB -0.310 68.689 68.868 0.218 0.000 0.868 459 T HN 0.382 nan 8.240 nan 0.000 0.444 460 I N 0.892 121.516 120.570 0.090 0.000 2.252 460 I HA -0.191 3.958 4.170 -0.036 0.000 0.245 460 I C 2.521 178.731 176.117 0.155 0.000 1.102 460 I CA 1.103 62.453 61.300 0.083 0.000 1.385 460 I CB -0.228 37.746 38.000 -0.043 0.000 1.064 460 I HN 0.235 nan 8.210 nan 0.000 0.414 461 T N 0.152 114.775 114.554 0.114 0.000 2.665 461 T HA -0.249 4.080 4.350 -0.036 0.000 0.268 461 T C 1.745 176.516 174.700 0.119 0.000 1.035 461 T CA 1.651 63.814 62.100 0.105 0.000 1.151 461 T CB -0.288 68.632 68.868 0.087 0.000 0.862 461 T HN 0.430 nan 8.240 nan 0.000 0.438 462 E N -0.199 120.088 120.200 0.146 0.000 2.110 462 E HA -0.093 4.236 4.350 -0.036 0.000 0.193 462 E C 1.913 178.613 176.600 0.167 0.000 0.988 462 E CA 0.809 57.294 56.400 0.141 0.000 0.804 462 E CB -0.229 29.570 29.700 0.167 0.000 0.745 462 E HN 0.502 nan 8.360 nan 0.000 0.458 463 F N 1.376 121.374 119.950 0.080 0.000 2.113 463 F HA -0.155 4.353 4.527 -0.031 0.000 0.297 463 F C 1.985 177.817 175.800 0.054 0.000 1.103 463 F CA 1.211 59.284 58.000 0.121 0.000 1.248 463 F CB -0.088 38.976 39.000 0.107 0.000 0.999 463 F HN -0.099 nan 8.300 nan 0.000 0.475 464 L N -0.348 120.970 121.223 0.159 0.000 2.056 464 L HA -0.201 4.118 4.340 -0.036 0.000 0.207 464 L C 2.272 179.097 176.870 -0.076 0.000 1.078 464 L CA 1.431 56.286 54.840 0.024 0.000 0.749 464 L CB -0.904 41.218 42.059 0.104 0.000 0.901 464 L HN 0.138 nan 8.230 nan 0.000 0.433 465 D N 0.360 120.737 120.400 -0.038 0.000 2.117 465 D HA -0.188 4.430 4.640 -0.036 0.000 0.197 465 D C 1.356 177.570 176.300 -0.144 0.000 0.987 465 D CA 1.316 55.279 54.000 -0.062 0.000 0.829 465 D CB 0.038 40.829 40.800 -0.014 0.000 0.961 465 D HN 0.291 nan 8.370 nan 0.000 0.460 466 D N -0.690 119.577 120.400 -0.220 0.000 2.378 466 D HA 0.047 4.666 4.640 -0.036 0.000 0.227 466 D C 1.333 177.232 176.300 -0.669 0.000 1.012 466 D CA 0.827 54.589 54.000 -0.396 0.000 0.905 466 D CB 0.101 40.664 40.800 -0.394 0.000 0.895 466 D HN 0.345 nan 8.370 nan 0.000 0.532 467 G N 0.293 108.781 108.800 -0.520 0.000 2.132 467 G HA2 -0.310 3.628 3.960 -0.036 0.000 0.228 467 G HA3 -0.310 3.628 3.960 -0.036 0.000 0.228 467 G C 0.529 175.154 174.900 -0.458 0.000 1.000 467 G CA 0.140 44.994 45.100 -0.409 0.000 0.693 467 G HN 0.509 nan 8.290 nan 0.000 0.515 468 H N -0.560 118.207 119.070 -0.505 0.000 2.539 468 H HA 0.386 4.920 4.556 -0.037 0.000 0.269 468 H C 2.131 177.150 175.328 -0.514 0.000 0.980 468 H CA 0.538 56.160 56.048 -0.712 0.000 1.152 468 H CB 0.877 29.804 29.762 -1.392 0.000 1.407 468 H HN 0.385 nan 8.280 nan 0.000 0.564 469 G N -0.138 108.538 108.800 -0.207 0.000 4.144 469 G HA2 -0.092 3.846 3.960 -0.036 0.000 0.297 469 G HA3 -0.092 3.846 3.960 -0.036 0.000 0.297 469 G C 0.771 175.689 174.900 0.030 0.000 1.090 469 G CA -0.348 44.787 45.100 0.058 0.000 0.870 469 G HN 0.309 nan 8.290 nan 0.000 0.532 470 N N 0.502 119.193 118.700 -0.014 0.000 2.223 470 N HA -0.144 4.575 4.740 -0.036 0.000 0.185 470 N C 2.271 177.791 175.510 0.016 0.000 1.016 470 N CA 1.711 54.754 53.050 -0.011 0.000 0.863 470 N CB -0.015 38.453 38.487 -0.032 0.000 0.983 470 N HN 0.425 nan 8.380 nan 0.000 0.429 471 c N -0.038 118.587 118.600 0.041 0.000 2.511 471 c HA 0.186 4.734 4.570 -0.036 0.000 0.277 471 c C 1.989 176.125 174.090 0.077 0.000 1.451 471 c CA -0.352 56.013 56.329 0.060 0.000 1.735 471 c CB -1.596 40.971 42.510 0.095 0.000 1.704 471 c HN 0.331 nan 8.230 nan 0.000 0.571 472 L N -0.200 121.066 121.223 0.073 0.000 2.640 472 L HA 0.262 4.580 4.340 -0.036 0.000 0.230 472 L C 2.121 179.026 176.870 0.057 0.000 1.123 472 L CA 0.089 54.974 54.840 0.075 0.000 0.900 472 L CB -0.282 41.828 42.059 0.085 0.000 1.146 472 L HN 0.300 nan 8.230 nan 0.000 0.484 473 L N -0.140 121.107 121.223 0.039 0.000 2.240 473 L HA -0.018 4.301 4.340 -0.036 0.000 0.211 473 L C 1.104 177.986 176.870 0.019 0.000 1.106 473 L CA 0.344 55.197 54.840 0.022 0.000 0.793 473 L CB -0.269 41.794 42.059 0.006 0.000 0.927 473 L HN 0.402 nan 8.230 nan 0.000 0.446 474 D N 0.510 120.925 120.400 0.025 0.000 2.344 474 D HA 0.197 4.816 4.640 -0.036 0.000 0.244 474 D C -0.202 176.120 176.300 0.036 0.000 1.134 474 D CA -0.276 53.737 54.000 0.022 0.000 0.930 474 D CB 1.473 42.283 40.800 0.016 0.000 1.175 474 D HN -0.041 nan 8.370 nan 0.000 0.437 475 L N 0.620 121.861 121.223 0.031 0.000 2.343 475 L HA 0.344 4.662 4.340 -0.036 0.000 0.275 475 L C -1.861 175.038 176.870 0.048 0.000 1.056 475 L CA -1.957 52.907 54.840 0.039 0.000 0.804 475 L CB 1.374 43.450 42.059 0.028 0.000 1.203 475 L HN 0.310 nan 8.230 nan 0.000 0.440 476 P HA 0.107 nan 4.420 nan 0.000 0.268 476 P C -0.251 177.080 177.300 0.052 0.000 1.205 476 P CA -0.179 62.962 63.100 0.067 0.000 0.771 476 P CB 0.894 32.636 31.700 0.069 0.000 0.858 477 R N 1.539 122.071 120.500 0.054 0.000 2.127 477 R HA 0.045 4.363 4.340 -0.036 0.000 0.217 477 R C 1.100 177.422 176.300 0.037 0.000 1.074 477 R CA 0.873 56.995 56.100 0.036 0.000 0.991 477 R CB 0.151 30.466 30.300 0.025 0.000 0.895 477 R HN 0.456 nan 8.270 nan 0.000 0.450 478 K N 1.151 121.582 120.400 0.051 0.000 2.764 478 K HA 0.122 4.421 4.320 -0.036 0.000 0.239 478 K C -1.424 175.210 176.600 0.056 0.000 1.048 478 K CA -0.188 56.129 56.287 0.050 0.000 1.057 478 K CB 1.336 33.868 32.500 0.054 0.000 1.251 478 K HN -0.104 nan 8.250 nan 0.000 0.524 479 Q N 4.802 124.631 119.800 0.048 0.000 2.257 479 Q HA 0.331 4.650 4.340 -0.036 0.000 0.255 479 Q C -0.152 175.872 176.000 0.040 0.000 0.920 479 Q CA -0.534 55.297 55.803 0.048 0.000 0.927 479 Q CB 1.108 29.873 28.738 0.044 0.000 1.229 479 Q HN 0.627 nan 8.270 nan 0.000 0.433 480 I N 0.000 120.593 120.570 0.038 0.000 2.984 480 I HA 0.000 4.149 4.170 -0.036 0.000 0.288 480 I CA 0.000 61.318 61.300 0.030 0.000 1.566 480 I CB 0.000 38.016 38.000 0.026 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494