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 2ral_1_B DATA FIRST_RESID 276 DATA SEQUENCE GSNVNHLIKV TDQSITEGYD DSDGIIKAHD AENLIYDVTF EVDDKVKSGD DATA SEQUENCE TMTVNIDKNT VPSDLTDSXA IPKIXXXXGE IIATGTYDNT NKQITYTFTD DATA SEQUENCE YVDKYcNIKA HLKLTSYIDK SKVPNNNTKL DVEYKTALSS VNKTITVEYQ DATA SEQUENCE KPNENRTANL QSMFTNIDTK NHTVEQTIYI NPLRYSAKET NVNISGNGDE DATA SEQUENCE GSTIIDDSTI IKVYKVGDNQ NLPDSNRIYD YSEYEDVTND DYAQLGNNND DATA SEQUENCE VNINFGNIDS PYIIKVISKY DPNKDDYTTI QQTVTMQTTI NEYTGEFRTA DATA SEQUENCE SYDNTIAFST SSGQGQGDLc 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 276 G HA2 0.000 nan 3.960 nan 0.000 0.244 276 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 276 G C 0.000 174.940 174.900 0.067 0.000 0.946 276 G CA 0.000 45.141 45.100 0.068 0.000 0.502 277 S N 0.509 116.260 115.700 0.085 0.000 2.819 277 S HA 0.714 5.199 4.470 0.026 0.000 0.299 277 S C -0.756 173.908 174.600 0.108 0.000 1.192 277 S CA -1.058 57.189 58.200 0.080 0.000 0.847 277 S CB 1.691 64.932 63.200 0.069 0.000 1.224 277 S HN 0.738 nan 8.310 nan 0.000 0.537 278 N N 0.080 118.834 118.700 0.091 0.000 2.419 278 N HA 0.413 5.169 4.740 0.026 0.000 0.264 278 N C 0.248 175.854 175.510 0.160 0.000 1.031 278 N CA -0.375 52.741 53.050 0.111 0.000 0.951 278 N CB 1.309 39.833 38.487 0.062 0.000 1.101 278 N HN 0.783 nan 8.380 nan 0.000 0.488 279 V N 0.761 120.810 119.914 0.225 0.000 3.177 279 V HA 0.240 4.376 4.120 0.026 0.000 0.342 279 V C 1.189 177.478 176.094 0.326 0.000 1.379 279 V CA -0.264 62.218 62.300 0.303 0.000 1.191 279 V CB -1.008 30.921 31.823 0.177 0.000 1.167 279 V HN 0.692 nan 8.190 nan 0.000 0.471 280 N N 2.444 121.297 118.700 0.255 0.000 2.096 280 N HA -0.304 4.452 4.740 0.026 0.000 0.195 280 N C 1.819 177.460 175.510 0.218 0.000 1.017 280 N CA 2.302 55.459 53.050 0.177 0.000 0.870 280 N CB -0.376 38.170 38.487 0.099 0.000 1.024 280 N HN 0.976 nan 8.380 nan 0.000 0.434 281 H N -0.274 118.817 119.070 0.036 0.000 2.456 281 H HA -0.004 4.568 4.556 0.026 0.000 0.296 281 H C 1.642 176.991 175.328 0.034 0.000 1.079 281 H CA 0.552 56.618 56.048 0.030 0.000 1.322 281 H CB -0.217 29.559 29.762 0.024 0.000 1.388 281 H HN 0.202 nan 8.280 nan 0.000 0.538 282 L N 1.353 122.489 121.223 -0.145 0.000 2.627 282 L HA 0.119 4.475 4.340 0.026 0.000 0.233 282 L C -0.071 176.788 176.870 -0.018 0.000 1.144 282 L CA -0.276 54.446 54.840 -0.196 0.000 0.892 282 L CB 0.123 42.027 42.059 -0.259 0.000 1.039 282 L HN 0.307 nan 8.230 nan 0.000 0.442 283 I N 0.020 120.627 120.570 0.062 0.000 2.498 283 I HA 0.209 4.395 4.170 0.026 0.000 0.301 283 I C 0.123 176.305 176.117 0.108 0.000 0.984 283 I CA -0.300 61.077 61.300 0.127 0.000 1.204 283 I CB 1.591 39.657 38.000 0.110 0.000 1.362 283 I HN -0.047 nan 8.210 nan 0.000 0.471 284 K N 4.224 124.719 120.400 0.159 0.000 2.701 284 K HA 0.402 4.738 4.320 0.026 0.000 0.212 284 K C -1.319 175.381 176.600 0.165 0.000 1.035 284 K CA -0.351 56.010 56.287 0.122 0.000 1.048 284 K CB 1.104 33.655 32.500 0.085 0.000 1.234 284 K HN 0.351 nan 8.250 nan 0.000 0.540 285 V N 3.094 123.092 119.914 0.141 0.000 2.529 285 V HA -0.019 4.117 4.120 0.026 0.000 0.292 285 V C 1.451 177.616 176.094 0.119 0.000 1.028 285 V CA 0.817 63.208 62.300 0.152 0.000 1.074 285 V CB 0.995 32.874 31.823 0.093 0.000 0.958 285 V HN 0.928 nan 8.190 nan 0.000 0.481 286 T N -0.309 114.319 114.554 0.124 0.000 2.969 286 T HA 0.251 4.616 4.350 0.026 0.000 0.250 286 T C 0.090 174.838 174.700 0.081 0.000 1.021 286 T CA -0.049 62.103 62.100 0.087 0.000 1.003 286 T CB 0.246 69.157 68.868 0.072 0.000 1.040 286 T HN 0.625 nan 8.240 nan 0.000 0.492 287 D N 0.275 120.732 120.400 0.096 0.000 2.857 287 D HA 0.637 5.293 4.640 0.026 0.000 0.227 287 D C -1.148 175.204 176.300 0.086 0.000 1.192 287 D CA -0.455 53.598 54.000 0.089 0.000 0.857 287 D CB 2.030 42.891 40.800 0.102 0.000 1.645 287 D HN 0.201 nan 8.370 nan 0.000 0.482 288 Q N 0.387 120.242 119.800 0.092 0.000 2.391 288 Q HA 0.733 5.089 4.340 0.026 0.000 0.279 288 Q C -1.733 174.338 176.000 0.118 0.000 1.028 288 Q CA -0.988 54.895 55.803 0.133 0.000 0.836 288 Q CB 2.614 31.467 28.738 0.192 0.000 1.414 288 Q HN 0.510 nan 8.270 nan 0.000 0.397 289 S N 0.631 116.419 115.700 0.147 0.000 2.511 289 S HA 0.412 4.898 4.470 0.026 0.000 0.283 289 S C -0.976 173.654 174.600 0.051 0.000 1.078 289 S CA -0.694 57.553 58.200 0.079 0.000 0.994 289 S CB 0.026 63.254 63.200 0.048 0.000 1.171 289 S HN 0.545 nan 8.310 nan 0.000 0.444 290 I N 3.324 123.874 120.570 -0.033 0.000 2.352 290 I HA 0.413 4.599 4.170 0.026 0.000 0.290 290 I C 0.131 176.185 176.117 -0.105 0.000 1.036 290 I CA 0.218 61.412 61.300 -0.176 0.000 1.336 290 I CB 1.153 39.016 38.000 -0.228 0.000 1.407 290 I HN 0.648 nan 8.210 nan 0.000 0.497 291 T N 4.905 119.390 114.554 -0.113 0.000 2.893 291 T HA 0.331 4.696 4.350 0.026 0.000 0.291 291 T C -0.377 174.262 174.700 -0.101 0.000 1.028 291 T CA -0.837 61.218 62.100 -0.076 0.000 0.995 291 T CB 1.775 70.616 68.868 -0.046 0.000 1.051 291 T HN 0.451 nan 8.240 nan 0.000 0.470 292 E N 0.553 120.705 120.200 -0.081 0.000 2.349 292 E HA 0.359 4.725 4.350 0.026 0.000 0.265 292 E C 1.251 177.773 176.600 -0.130 0.000 1.064 292 E CA -0.431 55.903 56.400 -0.111 0.000 0.886 292 E CB 0.922 30.578 29.700 -0.075 0.000 1.036 292 E HN 0.802 nan 8.360 nan 0.000 0.413 293 G N 1.983 110.633 108.800 -0.250 0.000 2.422 293 G HA2 -0.175 3.801 3.960 0.026 0.000 0.218 293 G HA3 -0.175 3.801 3.960 0.026 0.000 0.218 293 G C 0.167 174.982 174.900 -0.141 0.000 1.146 293 G CA 0.833 45.747 45.100 -0.310 0.000 0.769 293 G HN 0.448 nan 8.290 nan 0.000 0.547 294 Y N -0.848 119.446 120.300 -0.010 0.000 2.567 294 Y HA 0.392 4.958 4.550 0.026 0.000 0.333 294 Y C 0.450 176.347 175.900 -0.006 0.000 1.106 294 Y CA -1.341 56.757 58.100 -0.003 0.000 1.157 294 Y CB 1.872 40.334 38.460 0.002 0.000 1.277 294 Y HN -0.090 nan 8.280 nan 0.000 0.490 295 D N -0.898 119.609 120.400 0.178 0.000 2.417 295 D HA -0.046 4.609 4.640 0.026 0.000 0.207 295 D C 0.436 176.778 176.300 0.070 0.000 1.075 295 D CA 0.480 54.534 54.000 0.089 0.000 0.851 295 D CB 0.141 40.977 40.800 0.061 0.000 0.976 295 D HN 0.574 nan 8.370 nan 0.000 0.505 296 D N 0.435 120.885 120.400 0.084 0.000 2.427 296 D HA 0.022 4.678 4.640 0.026 0.000 0.224 296 D C -0.149 176.189 176.300 0.062 0.000 1.157 296 D CA -0.272 53.758 54.000 0.050 0.000 0.828 296 D CB -0.209 40.601 40.800 0.016 0.000 0.974 296 D HN -0.026 nan 8.370 nan 0.000 0.498 297 S N -0.713 115.035 115.700 0.081 0.000 2.777 297 S HA 0.243 4.728 4.470 0.026 0.000 0.140 297 S C -1.492 173.136 174.600 0.047 0.000 1.233 297 S CA -0.954 57.288 58.200 0.070 0.000 1.157 297 S CB -0.411 62.854 63.200 0.108 0.000 1.600 297 S HN -0.111 nan 8.310 nan 0.000 0.432 298 D N 1.150 121.568 120.400 0.029 0.000 2.175 298 D HA 0.680 5.336 4.640 0.026 0.000 0.248 298 D C 1.289 177.591 176.300 0.003 0.000 1.047 298 D CA 0.606 54.613 54.000 0.013 0.000 0.883 298 D CB 1.104 41.911 40.800 0.012 0.000 1.180 298 D HN 0.773 nan 8.370 nan 0.000 0.438 299 G N 1.100 109.896 108.800 -0.006 0.000 2.176 299 G HA2 -0.242 3.734 3.960 0.026 0.000 0.253 299 G HA3 -0.242 3.734 3.960 0.026 0.000 0.253 299 G C 0.129 175.018 174.900 -0.018 0.000 0.979 299 G CA -0.250 44.843 45.100 -0.011 0.000 0.641 299 G HN 0.486 nan 8.290 nan 0.000 0.530 300 I N 1.156 121.717 120.570 -0.016 0.000 2.533 300 I HA 0.448 4.634 4.170 0.026 0.000 0.290 300 I C -0.592 175.509 176.117 -0.027 0.000 1.056 300 I CA -1.118 60.168 61.300 -0.023 0.000 1.057 300 I CB 1.939 39.935 38.000 -0.007 0.000 1.240 300 I HN -0.170 nan 8.210 nan 0.000 0.423 301 I N 6.203 126.742 120.570 -0.052 0.000 2.359 301 I HA 0.215 4.400 4.170 0.026 0.000 0.284 301 I C 0.066 176.154 176.117 -0.048 0.000 1.018 301 I CA -0.856 60.406 61.300 -0.063 0.000 1.173 301 I CB 1.385 39.338 38.000 -0.078 0.000 1.326 301 I HN 0.403 nan 8.210 nan 0.000 0.462 302 K N 6.015 126.423 120.400 0.013 0.000 2.243 302 K HA 0.217 4.553 4.320 0.026 0.000 0.232 302 K C 1.291 177.945 176.600 0.090 0.000 1.237 302 K CA -0.107 56.224 56.287 0.072 0.000 1.161 302 K CB 0.225 32.828 32.500 0.172 0.000 1.505 302 K HN 0.668 nan 8.250 nan 0.000 0.271 303 A N 1.581 124.415 122.820 0.024 0.000 1.958 303 A HA -0.212 4.123 4.320 0.026 0.000 0.221 303 A C 1.294 178.982 177.584 0.174 0.000 1.178 303 A CA 1.407 53.496 52.037 0.086 0.000 0.642 303 A CB -0.463 18.584 19.000 0.078 0.000 0.816 303 A HN 0.573 nan 8.150 nan 0.000 0.453 304 H N -0.728 118.496 119.070 0.256 0.000 2.566 304 H HA 0.149 4.721 4.556 0.026 0.000 0.280 304 H C 0.000 175.421 175.328 0.154 0.000 1.042 304 H CA 0.634 56.801 56.048 0.199 0.000 1.168 304 H CB 0.173 30.058 29.762 0.205 0.000 1.340 304 H HN 0.464 nan 8.280 nan 0.000 0.597 305 D N -0.891 119.675 120.400 0.276 0.000 2.520 305 D HA 0.270 4.926 4.640 0.026 0.000 0.223 305 D C 1.081 177.562 176.300 0.300 0.000 1.186 305 D CA 0.619 54.776 54.000 0.260 0.000 0.821 305 D CB 0.654 41.631 40.800 0.295 0.000 1.072 305 D HN 0.167 nan 8.370 nan 0.000 0.518 306 A N 0.984 123.958 122.820 0.257 0.000 2.969 306 A HA -0.263 4.073 4.320 0.026 0.000 0.252 306 A C 0.486 178.173 177.584 0.172 0.000 1.377 306 A CA 0.806 53.008 52.037 0.275 0.000 0.859 306 A CB -2.332 16.814 19.000 0.242 0.000 1.077 306 A HN 0.278 nan 8.150 nan 0.000 0.671 307 E N 1.118 121.292 120.200 -0.043 0.000 2.299 307 E HA 0.289 4.655 4.350 0.026 0.000 0.272 307 E C 0.705 177.101 176.600 -0.341 0.000 1.043 307 E CA 0.031 56.107 56.400 -0.540 0.000 0.895 307 E CB 0.324 29.726 29.700 -0.497 0.000 1.011 307 E HN 0.717 nan 8.360 nan 0.000 0.432 308 N N 4.506 122.917 118.700 -0.481 0.000 2.491 308 N HA 0.282 5.038 4.740 0.026 0.000 0.279 308 N C -0.771 174.495 175.510 -0.406 0.000 1.236 308 N CA -0.593 52.066 53.050 -0.651 0.000 0.982 308 N CB 0.840 38.801 38.487 -0.877 0.000 1.194 308 N HN 0.360 nan 8.380 nan 0.000 0.582 309 L N 0.912 121.923 121.223 -0.355 0.000 2.342 309 L HA 0.475 4.831 4.340 0.026 0.000 0.276 309 L C -0.434 176.300 176.870 -0.227 0.000 0.997 309 L CA -0.674 54.030 54.840 -0.226 0.000 0.838 309 L CB 1.208 43.195 42.059 -0.120 0.000 1.224 309 L HN 0.442 nan 8.230 nan 0.000 0.416 310 I N 3.653 124.106 120.570 -0.194 0.000 2.353 310 I HA 0.192 4.378 4.170 0.026 0.000 0.293 310 I C -0.917 175.118 176.117 -0.137 0.000 0.992 310 I CA -0.564 60.652 61.300 -0.139 0.000 1.268 310 I CB 1.145 39.092 38.000 -0.089 0.000 1.387 310 I HN 0.414 nan 8.210 nan 0.000 0.478 311 Y N 5.794 125.916 120.300 -0.296 0.000 2.328 311 Y HA 0.439 5.005 4.550 0.026 0.000 0.333 311 Y C -1.200 174.593 175.900 -0.178 0.000 0.958 311 Y CA -1.630 56.268 58.100 -0.337 0.000 1.167 311 Y CB 1.016 39.189 38.460 -0.477 0.000 1.151 311 Y HN 0.538 nan 8.280 nan 0.000 0.470 312 D N 4.870 125.147 120.400 -0.206 0.000 2.308 312 D HA 0.518 5.174 4.640 0.026 0.000 0.242 312 D C -1.356 174.675 176.300 -0.448 0.000 1.059 312 D CA -0.219 53.582 54.000 -0.333 0.000 0.830 312 D CB 2.279 43.065 40.800 -0.024 0.000 1.161 312 D HN 0.380 nan 8.370 nan 0.000 0.494 313 V N 2.143 121.658 119.914 -0.665 0.000 2.789 313 V HA 0.729 4.864 4.120 0.026 0.000 0.311 313 V C -1.226 174.715 176.094 -0.255 0.000 1.073 313 V CA -0.212 61.855 62.300 -0.387 0.000 0.921 313 V CB 2.257 33.805 31.823 -0.458 0.000 1.009 313 V HN 0.654 nan 8.190 nan 0.000 0.426 314 T N 6.996 121.594 114.554 0.074 0.000 2.879 314 T HA 0.749 5.114 4.350 0.026 0.000 0.290 314 T C -0.925 173.935 174.700 0.267 0.000 0.993 314 T CA -0.222 61.983 62.100 0.175 0.000 0.975 314 T CB 1.091 70.102 68.868 0.238 0.000 0.981 314 T HN 0.814 nan 8.240 nan 0.000 0.439 315 F N -0.567 119.378 119.950 -0.007 0.000 2.613 315 F HA 0.781 5.324 4.527 0.026 0.000 0.310 315 F C -0.585 175.228 175.800 0.023 0.000 1.085 315 F CA -1.381 56.624 58.000 0.007 0.000 0.945 315 F CB 1.346 40.346 39.000 0.001 0.000 1.298 315 F HN 0.344 nan 8.300 nan 0.000 0.455 316 E N 1.308 121.579 120.200 0.120 0.000 2.231 316 E HA 0.571 4.937 4.350 0.026 0.000 0.277 316 E C -1.290 175.372 176.600 0.102 0.000 0.999 316 E CA -1.207 55.214 56.400 0.036 0.000 0.827 316 E CB 2.647 32.370 29.700 0.039 0.000 1.101 316 E HN 0.466 nan 8.360 nan 0.000 0.393 317 V N 2.647 122.579 119.914 0.030 0.000 2.326 317 V HA 0.060 4.196 4.120 0.026 0.000 0.281 317 V C -0.254 175.809 176.094 -0.051 0.000 1.015 317 V CA -0.772 61.533 62.300 0.008 0.000 0.823 317 V CB 1.212 32.996 31.823 -0.066 0.000 1.009 317 V HN 0.728 nan 8.190 nan 0.000 0.436 318 D N 3.549 123.917 120.400 -0.053 0.000 2.506 318 D HA -0.065 4.590 4.640 0.026 0.000 0.234 318 D C 1.138 177.388 176.300 -0.083 0.000 1.143 318 D CA 0.283 54.243 54.000 -0.066 0.000 0.871 318 D CB 0.871 41.620 40.800 -0.084 0.000 1.190 318 D HN 0.567 nan 8.370 nan 0.000 0.459 319 D N 2.604 122.968 120.400 -0.060 0.000 2.133 319 D HA -0.184 4.472 4.640 0.026 0.000 0.195 319 D C 1.563 177.824 176.300 -0.064 0.000 0.997 319 D CA 1.196 55.164 54.000 -0.055 0.000 0.840 319 D CB 0.026 40.802 40.800 -0.040 0.000 0.947 319 D HN 0.398 nan 8.370 nan 0.000 0.452 320 K N 0.301 120.660 120.400 -0.067 0.000 2.362 320 K HA -0.048 4.288 4.320 0.026 0.000 0.202 320 K C 0.277 176.836 176.600 -0.069 0.000 1.045 320 K CA 0.027 56.277 56.287 -0.061 0.000 0.936 320 K CB -0.076 32.384 32.500 -0.067 0.000 0.747 320 K HN 0.005 nan 8.250 nan 0.000 0.467 321 V N 3.141 122.989 119.914 -0.110 0.000 2.529 321 V HA -0.044 4.092 4.120 0.026 0.000 0.292 321 V C 0.379 176.412 176.094 -0.102 0.000 1.028 321 V CA 0.021 62.234 62.300 -0.146 0.000 1.074 321 V CB 0.233 31.860 31.823 -0.326 0.000 0.958 321 V HN 0.261 nan 8.190 nan 0.000 0.481 322 K N 3.027 123.404 120.400 -0.037 0.000 2.156 322 K HA 0.605 4.940 4.320 0.026 0.000 0.250 322 K C -0.006 176.634 176.600 0.068 0.000 0.955 322 K CA -0.500 55.796 56.287 0.014 0.000 0.855 322 K CB 1.657 34.173 32.500 0.028 0.000 1.101 322 K HN 0.447 nan 8.250 nan 0.000 0.434 323 S N 0.399 116.159 115.700 0.100 0.000 2.558 323 S HA 0.273 4.758 4.470 0.026 0.000 0.293 323 S C 1.107 175.798 174.600 0.152 0.000 1.292 323 S CA 1.425 59.722 58.200 0.162 0.000 1.063 323 S CB -0.641 62.644 63.200 0.143 0.000 0.831 323 S HN 1.062 nan 8.310 nan 0.000 0.499 324 G N 4.121 113.037 108.800 0.192 0.000 2.254 324 G HA2 -0.178 3.798 3.960 0.026 0.000 0.225 324 G HA3 -0.178 3.798 3.960 0.026 0.000 0.225 324 G C -0.205 174.800 174.900 0.174 0.000 1.003 324 G CA 0.096 45.286 45.100 0.150 0.000 0.622 324 G HN 0.701 nan 8.290 nan 0.000 0.507 325 D N 1.593 122.130 120.400 0.228 0.000 2.357 325 D HA 0.537 5.193 4.640 0.026 0.000 0.242 325 D C 0.939 177.454 176.300 0.358 0.000 1.153 325 D CA 1.324 55.473 54.000 0.247 0.000 0.918 325 D CB 1.241 42.166 40.800 0.208 0.000 1.181 325 D HN 0.596 nan 8.370 nan 0.000 0.435 326 T N -2.300 112.421 114.554 0.277 0.000 2.906 326 T HA 0.728 5.094 4.350 0.026 0.000 0.295 326 T C -0.132 174.710 174.700 0.236 0.000 1.061 326 T CA -1.075 61.164 62.100 0.232 0.000 1.000 326 T CB 1.421 70.362 68.868 0.122 0.000 1.103 326 T HN 0.441 nan 8.240 nan 0.000 0.486 327 M N 0.533 120.252 119.600 0.197 0.000 2.572 327 M HA 0.754 5.250 4.480 0.026 0.000 0.299 327 M C -0.573 175.781 176.300 0.090 0.000 1.205 327 M CA -0.780 54.612 55.300 0.154 0.000 0.876 327 M CB 2.421 35.130 32.600 0.182 0.000 1.728 327 M HN 0.749 nan 8.290 nan 0.000 0.458 328 T N -0.220 114.366 114.554 0.054 0.000 2.945 328 T HA 0.825 5.191 4.350 0.026 0.000 0.286 328 T C -0.585 174.135 174.700 0.034 0.000 1.025 328 T CA -0.786 61.347 62.100 0.055 0.000 1.039 328 T CB 1.824 70.716 68.868 0.039 0.000 1.068 328 T HN 0.628 nan 8.240 nan 0.000 0.497 329 V N 2.059 122.026 119.914 0.088 0.000 2.668 329 V HA 0.486 4.622 4.120 0.026 0.000 0.304 329 V C -1.217 174.965 176.094 0.146 0.000 1.071 329 V CA -1.015 61.355 62.300 0.118 0.000 0.894 329 V CB 1.964 33.880 31.823 0.156 0.000 1.008 329 V HN 0.983 nan 8.190 nan 0.000 0.425 330 N N 3.861 122.635 118.700 0.123 0.000 2.370 330 N HA 0.798 5.554 4.740 0.026 0.000 0.303 330 N C -0.616 174.901 175.510 0.012 0.000 1.103 330 N CA -0.651 52.434 53.050 0.057 0.000 0.848 330 N CB 2.221 40.696 38.487 -0.020 0.000 1.235 330 N HN 0.808 nan 8.380 nan 0.000 0.496 331 I N -2.918 117.623 120.570 -0.049 0.000 2.910 331 I HA 0.613 4.799 4.170 0.026 0.000 0.310 331 I C -0.343 175.483 176.117 -0.485 0.000 1.043 331 I CA -1.083 60.051 61.300 -0.277 0.000 1.053 331 I CB 1.631 39.650 38.000 0.033 0.000 1.242 331 I HN 0.281 nan 8.210 nan 0.000 0.452 332 D N 2.457 122.318 120.400 -0.899 0.000 2.493 332 D HA -0.027 4.628 4.640 0.026 0.000 0.240 332 D C 1.250 177.410 176.300 -0.235 0.000 1.142 332 D CA 0.170 53.842 54.000 -0.547 0.000 0.872 332 D CB 1.096 41.581 40.800 -0.525 0.000 1.173 332 D HN 0.708 nan 8.370 nan 0.000 0.467 333 K N 2.136 122.438 120.400 -0.163 0.000 2.362 333 K HA -0.207 4.128 4.320 0.026 0.000 0.202 333 K C 0.454 177.021 176.600 -0.055 0.000 1.045 333 K CA 1.325 57.561 56.287 -0.085 0.000 0.936 333 K CB -0.261 32.193 32.500 -0.076 0.000 0.747 333 K HN 0.390 nan 8.250 nan 0.000 0.467 334 N N 1.081 119.743 118.700 -0.063 0.000 2.251 334 N HA 0.010 4.766 4.740 0.026 0.000 0.217 334 N C -0.662 174.850 175.510 0.004 0.000 1.124 334 N CA 0.074 53.108 53.050 -0.026 0.000 0.843 334 N CB 0.846 39.317 38.487 -0.027 0.000 1.024 334 N HN 0.382 nan 8.380 nan 0.000 0.501 335 T N -2.435 112.119 114.554 0.001 0.000 2.887 335 T HA 0.724 5.090 4.350 0.026 0.000 0.292 335 T C -0.419 174.331 174.700 0.084 0.000 1.087 335 T CA -0.783 61.348 62.100 0.051 0.000 1.009 335 T CB 1.825 70.721 68.868 0.046 0.000 1.203 335 T HN -0.155 nan 8.240 nan 0.000 0.518 336 V N -2.482 117.501 119.914 0.116 0.000 3.147 336 V HA 0.594 4.730 4.120 0.026 0.000 0.306 336 V C -2.642 173.498 176.094 0.076 0.000 1.209 336 V CA -2.433 59.926 62.300 0.098 0.000 1.023 336 V CB 1.354 33.248 31.823 0.120 0.000 1.059 336 V HN 0.588 nan 8.190 nan 0.000 0.435 337 P HA 0.012 nan 4.420 nan 0.000 0.218 337 P C 0.429 177.795 177.300 0.110 0.000 1.149 337 P CA 1.635 64.692 63.100 -0.071 0.000 0.817 337 P CB 0.248 31.750 31.700 -0.329 0.000 0.785 338 S N -0.791 114.946 115.700 0.062 0.000 2.546 338 S HA 0.271 4.757 4.470 0.026 0.000 0.272 338 S C -0.593 173.951 174.600 -0.094 0.000 1.140 338 S CA -0.710 57.471 58.200 -0.031 0.000 0.920 338 S CB 0.710 63.862 63.200 -0.080 0.000 1.083 338 S HN -0.087 nan 8.310 nan 0.000 0.476 339 D N 3.908 124.118 120.400 -0.316 0.000 2.336 339 D HA 0.168 4.824 4.640 0.026 0.000 0.228 339 D C 0.895 177.110 176.300 -0.142 0.000 1.120 339 D CA 0.036 53.938 54.000 -0.163 0.000 0.839 339 D CB -0.028 40.679 40.800 -0.156 0.000 0.932 339 D HN 0.473 nan 8.370 nan 0.000 0.509 340 L N -0.901 120.227 121.223 -0.158 0.000 3.128 340 L HA 0.203 4.559 4.340 0.026 0.000 0.277 340 L C 0.253 177.068 176.870 -0.091 0.000 1.171 340 L CA 0.184 54.950 54.840 -0.125 0.000 1.008 340 L CB 1.053 43.009 42.059 -0.172 0.000 1.442 340 L HN 0.131 nan 8.230 nan 0.000 0.584 341 T N -3.957 110.556 114.554 -0.068 0.000 2.956 341 T HA 0.277 4.642 4.350 0.026 0.000 0.312 341 T C -0.967 173.732 174.700 -0.001 0.000 1.151 341 T CA -0.549 61.528 62.100 -0.038 0.000 1.024 341 T CB 1.958 70.793 68.868 -0.054 0.000 1.140 341 T HN -0.073 nan 8.240 nan 0.000 0.473 342 D N 2.491 122.906 120.400 0.025 0.000 2.434 342 D HA 0.425 5.080 4.640 0.026 0.000 0.232 342 D C 1.256 177.591 176.300 0.058 0.000 1.166 342 D CA 0.243 54.279 54.000 0.060 0.000 0.830 342 D CB 0.049 40.896 40.800 0.079 0.000 0.960 342 D HN 0.868 nan 8.370 nan 0.000 0.497 346 I N 1.071 121.612 120.570 -0.048 0.000 7.202 346 I HA -0.086 4.100 4.170 0.026 0.000 0.126 346 I C -2.499 173.590 176.117 -0.048 0.000 1.836 346 I CA 0.215 61.480 61.300 -0.059 0.000 2.038 346 I CB -2.655 35.278 38.000 -0.113 0.000 3.612 346 I HN 0.534 nan 8.210 nan 0.000 0.169 347 P HA 0.184 nan 4.420 nan 0.000 0.268 347 P C 0.230 177.576 177.300 0.077 0.000 1.205 347 P CA 0.077 63.200 63.100 0.039 0.000 0.771 347 P CB 0.950 32.687 31.700 0.063 0.000 0.858 348 K N 2.145 122.571 120.400 0.044 0.000 2.118 348 K HA 0.450 4.785 4.320 0.026 0.000 0.240 348 K C 0.683 177.350 176.600 0.113 0.000 1.035 348 K CA -0.680 55.648 56.287 0.068 0.000 0.899 348 K CB 0.474 32.977 32.500 0.005 0.000 1.085 348 K HN 0.387 nan 8.250 nan 0.000 0.498 355 E N 0.386 120.594 120.200 0.013 0.000 2.398 355 E HA 0.297 4.663 4.350 0.026 0.000 0.263 355 E C -0.220 176.317 176.600 -0.106 0.000 1.046 355 E CA 0.048 56.459 56.400 0.018 0.000 0.908 355 E CB 1.651 31.453 29.700 0.170 0.000 0.963 355 E HN 0.175 nan 8.360 nan 0.000 0.431 356 I N 3.527 124.058 120.570 -0.064 0.000 2.322 356 I HA 0.011 4.197 4.170 0.026 0.000 0.292 356 I C 0.972 176.993 176.117 -0.160 0.000 1.060 356 I CA 0.073 61.313 61.300 -0.100 0.000 1.309 356 I CB 0.511 38.495 38.000 -0.027 0.000 1.415 356 I HN 0.549 nan 8.210 nan 0.000 0.492 357 I N 6.038 126.419 120.570 -0.314 0.000 2.400 357 I HA 0.130 4.316 4.170 0.026 0.000 0.248 357 I C 0.913 177.017 176.117 -0.021 0.000 1.109 357 I CA 0.465 61.570 61.300 -0.325 0.000 1.425 357 I CB 0.006 37.698 38.000 -0.513 0.000 1.094 357 I HN 0.615 nan 8.210 nan 0.000 0.425 358 A N 0.261 123.053 122.820 -0.046 0.000 2.594 358 A HA 0.598 4.934 4.320 0.026 0.000 0.296 358 A C -0.474 177.128 177.584 0.031 0.000 1.056 358 A CA -0.461 51.553 52.037 -0.038 0.000 0.693 358 A CB 0.886 19.728 19.000 -0.262 0.000 1.278 358 A HN 0.111 nan 8.150 nan 0.000 0.408 359 T N -0.703 113.828 114.554 -0.037 0.000 2.887 359 T HA 0.869 5.234 4.350 0.026 0.000 0.288 359 T C 0.063 174.587 174.700 -0.293 0.000 1.021 359 T CA -0.161 61.866 62.100 -0.122 0.000 1.000 359 T CB 1.892 70.710 68.868 -0.084 0.000 1.034 359 T HN 1.962 nan 8.240 nan 0.000 0.467 360 G N 0.838 109.309 108.800 -0.549 0.000 2.612 360 G HA2 0.673 4.649 3.960 0.026 0.000 0.298 360 G HA3 0.673 4.649 3.960 0.026 0.000 0.298 360 G C -0.509 174.177 174.900 -0.356 0.000 1.336 360 G CA -0.738 43.983 45.100 -0.632 0.000 0.953 360 G HN 1.071 nan 8.290 nan 0.000 0.482 361 T N -1.784 112.646 114.554 -0.206 0.000 2.925 361 T HA 0.659 5.025 4.350 0.026 0.000 0.285 361 T C -1.001 173.697 174.700 -0.003 0.000 1.021 361 T CA -0.736 61.314 62.100 -0.083 0.000 1.042 361 T CB 1.879 70.711 68.868 -0.060 0.000 1.037 361 T HN 0.608 nan 8.240 nan 0.000 0.481 362 Y N 1.253 121.506 120.300 -0.079 0.000 2.377 362 Y HA 0.503 5.069 4.550 0.026 0.000 0.339 362 Y C -0.823 175.060 175.900 -0.028 0.000 1.011 362 Y CA -0.905 57.168 58.100 -0.045 0.000 1.093 362 Y CB 1.661 40.105 38.460 -0.027 0.000 1.201 362 Y HN 0.757 nan 8.280 nan 0.000 0.455 363 D N 4.747 124.668 120.400 -0.799 0.000 2.441 363 D HA 0.082 4.738 4.640 0.026 0.000 0.231 363 D C 0.019 175.714 176.300 -1.008 0.000 1.073 363 D CA -0.160 53.440 54.000 -0.666 0.000 0.850 363 D CB 0.871 41.474 40.800 -0.328 0.000 1.062 363 D HN 0.851 nan 8.370 nan 0.000 0.524 364 N N 1.947 120.151 118.700 -0.827 0.000 2.512 364 N HA -0.153 4.603 4.740 0.026 0.000 0.183 364 N C 1.703 177.100 175.510 -0.188 0.000 1.073 364 N CA 1.664 54.458 53.050 -0.427 0.000 0.911 364 N CB 0.275 38.748 38.487 -0.022 0.000 0.964 364 N HN 0.482 nan 8.380 nan 0.000 0.447 365 T N -1.673 112.765 114.554 -0.194 0.000 2.737 365 T HA -0.125 4.241 4.350 0.026 0.000 0.265 365 T C 1.269 175.908 174.700 -0.101 0.000 1.038 365 T CA 1.380 63.410 62.100 -0.115 0.000 1.144 365 T CB -0.360 68.447 68.868 -0.102 0.000 0.866 365 T HN 0.335 nan 8.240 nan 0.000 0.434 366 N N -0.031 118.593 118.700 -0.127 0.000 2.184 366 N HA 0.162 4.918 4.740 0.026 0.000 0.206 366 N C 0.011 175.476 175.510 -0.075 0.000 1.151 366 N CA -0.136 52.859 53.050 -0.091 0.000 0.878 366 N CB 0.108 38.544 38.487 -0.084 0.000 1.014 366 N HN 0.238 nan 8.380 nan 0.000 0.512 367 K N -0.039 120.303 120.400 -0.096 0.000 3.069 367 K HA -0.244 4.091 4.320 0.026 0.000 0.267 367 K C -0.517 176.144 176.600 0.102 0.000 1.082 367 K CA 0.657 56.987 56.287 0.071 0.000 0.782 367 K CB -2.082 30.471 32.500 0.089 0.000 1.230 367 K HN 0.711 nan 8.250 nan 0.000 0.488 368 Q N 0.194 119.974 119.800 -0.034 0.000 2.245 368 Q HA 0.599 4.955 4.340 0.026 0.000 0.256 368 Q C -0.475 175.560 176.000 0.059 0.000 0.942 368 Q CA -0.775 55.042 55.803 0.023 0.000 0.896 368 Q CB 1.000 29.724 28.738 -0.024 0.000 1.272 368 Q HN 0.301 nan 8.270 nan 0.000 0.442 369 I N 1.995 122.652 120.570 0.144 0.000 2.525 369 I HA 0.346 4.532 4.170 0.026 0.000 0.301 369 I C -0.454 175.714 176.117 0.084 0.000 0.992 369 I CA -0.707 60.682 61.300 0.149 0.000 1.162 369 I CB 2.245 40.377 38.000 0.219 0.000 1.332 369 I HN 0.580 nan 8.210 nan 0.000 0.458 370 T N 4.509 119.065 114.554 0.004 0.000 2.934 370 T HA 0.373 4.738 4.350 0.026 0.000 0.328 370 T C -0.783 173.875 174.700 -0.070 0.000 1.068 370 T CA -0.374 61.728 62.100 0.005 0.000 1.018 370 T CB 0.030 68.890 68.868 -0.013 0.000 1.009 370 T HN 0.148 nan 8.240 nan 0.000 0.471 371 Y N 2.009 122.258 120.300 -0.085 0.000 2.304 371 Y HA 0.418 4.984 4.550 0.026 0.000 0.328 371 Y C 1.210 176.969 175.900 -0.235 0.000 1.123 371 Y CA -0.104 57.890 58.100 -0.177 0.000 1.218 371 Y CB 1.104 39.416 38.460 -0.246 0.000 1.207 371 Y HN 0.408 nan 8.280 nan 0.000 0.495 372 T N 5.220 119.703 114.554 -0.119 0.000 2.809 372 T HA 0.402 4.768 4.350 0.026 0.000 0.284 372 T C -0.714 173.913 174.700 -0.123 0.000 0.992 372 T CA -0.725 61.328 62.100 -0.078 0.000 0.957 372 T CB 0.155 69.019 68.868 -0.007 0.000 0.942 372 T HN 0.207 nan 8.240 nan 0.000 0.439 373 F N 2.583 122.611 119.950 0.130 0.000 2.418 373 F HA 0.383 4.926 4.527 0.026 0.000 0.341 373 F C 1.792 177.658 175.800 0.110 0.000 1.120 373 F CA -0.455 57.621 58.000 0.127 0.000 1.232 373 F CB 0.739 39.820 39.000 0.134 0.000 1.175 373 F HN 0.558 nan 8.300 nan 0.000 0.569 374 T N -2.389 112.351 114.554 0.309 0.000 2.902 374 T HA 0.200 4.566 4.350 0.026 0.000 0.287 374 T C 0.750 175.600 174.700 0.250 0.000 1.048 374 T CA -0.672 61.562 62.100 0.223 0.000 0.941 374 T CB 0.627 69.600 68.868 0.174 0.000 1.432 374 T HN 0.440 nan 8.240 nan 0.000 0.586 375 D N -0.786 119.740 120.400 0.209 0.000 2.218 375 D HA -0.051 4.605 4.640 0.026 0.000 0.204 375 D C 1.484 177.939 176.300 0.257 0.000 0.976 375 D CA 0.929 55.043 54.000 0.190 0.000 0.853 375 D CB -0.546 40.342 40.800 0.146 0.000 0.939 375 D HN 0.612 nan 8.370 nan 0.000 0.481 376 Y N 1.864 122.269 120.300 0.175 0.000 2.181 376 Y HA -0.287 4.278 4.550 0.026 0.000 0.284 376 Y C 2.147 178.216 175.900 0.282 0.000 1.179 376 Y CA 1.588 59.824 58.100 0.226 0.000 1.179 376 Y CB -0.254 38.261 38.460 0.090 0.000 0.973 376 Y HN -0.022 nan 8.280 nan 0.000 0.519 377 V N -2.645 117.513 119.914 0.406 0.000 2.913 377 V HA -0.145 3.991 4.120 0.026 0.000 0.260 377 V C 1.466 177.623 176.094 0.106 0.000 1.098 377 V CA 2.069 64.506 62.300 0.228 0.000 1.121 377 V CB -0.443 31.434 31.823 0.090 0.000 0.714 377 V HN 0.323 nan 8.190 nan 0.000 0.487 378 D N 0.717 121.180 120.400 0.105 0.000 2.277 378 D HA -0.013 4.643 4.640 0.026 0.000 0.209 378 D C 1.982 178.256 176.300 -0.043 0.000 0.970 378 D CA 1.205 55.223 54.000 0.029 0.000 0.874 378 D CB 0.142 40.966 40.800 0.040 0.000 0.982 378 D HN 0.490 nan 8.370 nan 0.000 0.504 379 K N -0.237 120.120 120.400 -0.072 0.000 2.228 379 K HA -0.030 4.306 4.320 0.026 0.000 0.202 379 K C -0.069 176.140 176.600 -0.651 0.000 1.051 379 K CA 0.588 56.663 56.287 -0.353 0.000 0.960 379 K CB 0.005 32.236 32.500 -0.448 0.000 0.743 379 K HN 0.000 nan 8.250 nan 0.000 0.458 380 Y N -1.140 119.023 120.300 -0.228 0.000 2.534 380 Y HA 0.439 5.005 4.550 0.026 0.000 0.329 380 Y C 0.042 175.867 175.900 -0.124 0.000 1.154 380 Y CA -1.354 56.614 58.100 -0.220 0.000 1.192 380 Y CB 1.297 39.520 38.460 -0.395 0.000 1.275 380 Y HN -0.186 nan 8.280 nan 0.000 0.491 381 c N 1.199 119.827 118.600 0.046 0.000 2.889 381 c HA 0.361 4.946 4.570 0.026 0.000 0.307 381 c C -0.063 174.048 174.090 0.035 0.000 1.251 381 c CA -1.248 55.091 56.329 0.016 0.000 1.593 381 c CB 1.352 43.850 42.510 -0.020 0.000 2.104 381 c HN 1.022 nan 8.230 nan 0.000 0.476 382 N N 0.868 119.576 118.700 0.014 0.000 2.735 382 N HA -0.159 4.597 4.740 0.026 0.000 0.248 382 N C -0.444 175.079 175.510 0.022 0.000 1.083 382 N CA 0.563 53.620 53.050 0.011 0.000 0.703 382 N CB -0.673 37.821 38.487 0.010 0.000 1.005 382 N HN 0.696 nan 8.380 nan 0.000 0.550 383 I N 0.857 121.448 120.570 0.035 0.000 2.683 383 I HA -0.044 4.142 4.170 0.026 0.000 0.286 383 I C 0.739 176.846 176.117 -0.018 0.000 1.175 383 I CA 0.883 62.217 61.300 0.056 0.000 1.429 383 I CB 0.338 38.401 38.000 0.106 0.000 1.371 383 I HN -0.112 nan 8.210 nan 0.000 0.569 384 K N 5.473 125.841 120.400 -0.054 0.000 2.427 384 K HA 0.818 5.154 4.320 0.026 0.000 0.252 384 K C -1.066 175.380 176.600 -0.258 0.000 0.931 384 K CA -0.615 55.580 56.287 -0.153 0.000 0.793 384 K CB 2.481 34.925 32.500 -0.093 0.000 1.211 384 K HN 0.690 nan 8.250 nan 0.000 0.426 385 A N 1.950 124.439 122.820 -0.552 0.000 2.469 385 A HA 0.625 4.960 4.320 0.026 0.000 0.299 385 A C -1.691 175.557 177.584 -0.560 0.000 1.098 385 A CA -0.577 51.084 52.037 -0.628 0.000 0.737 385 A CB 1.415 19.893 19.000 -0.871 0.000 1.312 385 A HN 0.774 nan 8.150 nan 0.000 0.414 386 H N 1.446 120.315 119.070 -0.336 0.000 2.865 386 H HA 0.644 5.216 4.556 0.026 0.000 0.362 386 H C -2.025 173.250 175.328 -0.089 0.000 1.114 386 H CA -0.412 55.545 56.048 -0.151 0.000 1.208 386 H CB 1.263 30.954 29.762 -0.118 0.000 1.727 386 H HN 0.595 nan 8.280 nan 0.000 0.534 387 L N 3.189 124.080 121.223 -0.553 0.000 2.323 387 L HA 0.492 4.847 4.340 0.026 0.000 0.265 387 L C -0.273 176.332 176.870 -0.441 0.000 1.012 387 L CA -0.986 53.654 54.840 -0.333 0.000 0.820 387 L CB 2.422 44.333 42.059 -0.247 0.000 1.334 387 L HN 0.475 nan 8.230 nan 0.000 0.427 388 K N 2.811 123.115 120.400 -0.161 0.000 2.675 388 K HA 0.490 4.826 4.320 0.026 0.000 0.224 388 K C -1.718 174.851 176.600 -0.052 0.000 1.003 388 K CA -0.392 55.839 56.287 -0.094 0.000 1.034 388 K CB 0.827 33.349 32.500 0.038 0.000 1.218 388 K HN 0.522 nan 8.250 nan 0.000 0.507 389 L N 2.547 123.727 121.223 -0.070 0.000 2.275 389 L HA 0.344 4.700 4.340 0.026 0.000 0.288 389 L C 0.635 177.520 176.870 0.026 0.000 1.046 389 L CA -0.673 54.178 54.840 0.017 0.000 0.805 389 L CB 1.578 43.689 42.059 0.087 0.000 1.193 389 L HN 0.444 nan 8.230 nan 0.000 0.426 390 T N 1.726 116.294 114.554 0.022 0.000 2.874 390 T HA 0.663 5.029 4.350 0.026 0.000 0.281 390 T C -0.171 174.524 174.700 -0.008 0.000 0.994 390 T CA -0.318 61.766 62.100 -0.026 0.000 1.015 390 T CB 0.822 69.697 68.868 0.012 0.000 1.028 390 T HN 0.815 nan 8.240 nan 0.000 0.523 391 S N 1.480 117.089 115.700 -0.152 0.000 2.567 391 S HA 0.658 5.144 4.470 0.026 0.000 0.270 391 S C -1.998 172.428 174.600 -0.289 0.000 1.152 391 S CA -0.945 57.232 58.200 -0.038 0.000 0.835 391 S CB 0.769 64.041 63.200 0.119 0.000 1.115 391 S HN 0.674 nan 8.310 nan 0.000 0.459 392 Y N 0.015 120.344 120.300 0.049 0.000 2.665 392 Y HA 0.610 5.176 4.550 0.026 0.000 0.336 392 Y C 0.219 176.152 175.900 0.055 0.000 1.085 392 Y CA -1.659 56.468 58.100 0.044 0.000 1.096 392 Y CB 0.551 39.037 38.460 0.044 0.000 1.301 392 Y HN 0.586 nan 8.280 nan 0.000 0.493 393 I N 1.760 122.462 120.570 0.221 0.000 2.618 393 I HA -0.033 4.153 4.170 0.026 0.000 0.284 393 I C 0.231 176.455 176.117 0.178 0.000 1.146 393 I CA -0.013 61.381 61.300 0.156 0.000 1.425 393 I CB 0.150 38.233 38.000 0.139 0.000 1.383 393 I HN 0.589 nan 8.210 nan 0.000 0.562 394 D N 6.805 127.285 120.400 0.134 0.000 2.483 394 D HA 0.059 4.715 4.640 0.026 0.000 0.220 394 D C 1.128 177.508 176.300 0.134 0.000 1.173 394 D CA -0.140 53.935 54.000 0.126 0.000 0.964 394 D CB 0.436 41.280 40.800 0.073 0.000 1.046 394 D HN 0.379 nan 8.370 nan 0.000 0.517 395 K N 1.004 121.531 120.400 0.212 0.000 2.293 395 K HA -0.189 4.147 4.320 0.026 0.000 0.204 395 K C 1.792 178.505 176.600 0.187 0.000 1.045 395 K CA 0.926 57.363 56.287 0.250 0.000 0.933 395 K CB 0.069 32.738 32.500 0.282 0.000 0.736 395 K HN 0.242 nan 8.250 nan 0.000 0.463 396 S N 0.897 116.563 115.700 -0.057 0.000 2.383 396 S HA -0.098 4.388 4.470 0.026 0.000 0.227 396 S C 1.678 176.159 174.600 -0.199 0.000 1.026 396 S CA 1.053 58.943 58.200 -0.516 0.000 0.981 396 S CB 0.138 62.903 63.200 -0.724 0.000 0.818 396 S HN 0.159 nan 8.310 nan 0.000 0.472 397 K N 0.455 120.808 120.400 -0.079 0.000 2.211 397 K HA 0.240 4.576 4.320 0.026 0.000 0.201 397 K C 0.151 176.759 176.600 0.014 0.000 1.052 397 K CA 0.403 56.668 56.287 -0.036 0.000 0.973 397 K CB 0.028 32.513 32.500 -0.025 0.000 0.766 397 K HN 0.299 nan 8.250 nan 0.000 0.466 398 V N 4.608 124.563 119.914 0.067 0.000 2.325 398 V HA 0.142 4.278 4.120 0.026 0.000 0.280 398 V C -1.871 174.356 176.094 0.222 0.000 1.016 398 V CA -1.026 61.346 62.300 0.120 0.000 0.818 398 V CB 1.807 33.699 31.823 0.114 0.000 1.019 398 V HN 0.026 nan 8.190 nan 0.000 0.434 399 P HA 0.102 nan 4.420 nan 0.000 0.242 399 P C 0.130 177.603 177.300 0.288 0.000 1.176 399 P CA 0.116 63.335 63.100 0.199 0.000 0.859 399 P CB 0.821 32.593 31.700 0.119 0.000 1.010 400 N N 0.984 119.834 118.700 0.250 0.000 2.498 400 N HA 0.179 4.935 4.740 0.026 0.000 0.287 400 N C 0.080 175.724 175.510 0.222 0.000 1.097 400 N CA -0.601 52.587 53.050 0.229 0.000 0.973 400 N CB 0.378 38.937 38.487 0.120 0.000 1.153 400 N HN -0.088 nan 8.380 nan 0.000 0.472 401 N N 1.196 120.038 118.700 0.237 0.000 2.374 401 N HA -0.075 4.681 4.740 0.026 0.000 0.241 401 N C -0.799 174.701 175.510 -0.017 0.000 1.262 401 N CA 0.447 53.544 53.050 0.078 0.000 0.880 401 N CB 0.025 38.598 38.487 0.143 0.000 1.105 401 N HN 0.631 nan 8.380 nan 0.000 0.438 402 N N 0.067 118.710 118.700 -0.096 0.000 2.641 402 N HA -0.185 4.571 4.740 0.026 0.000 0.267 402 N C -1.329 174.148 175.510 -0.054 0.000 1.087 402 N CA 0.538 53.546 53.050 -0.070 0.000 0.731 402 N CB -0.896 37.576 38.487 -0.025 0.000 0.886 402 N HN 0.432 nan 8.380 nan 0.000 0.547 403 T N 1.351 115.856 114.554 -0.082 0.000 2.874 403 T HA 0.159 4.525 4.350 0.026 0.000 0.321 403 T C 0.316 174.985 174.700 -0.051 0.000 1.075 403 T CA -0.538 61.532 62.100 -0.050 0.000 0.966 403 T CB 1.062 69.906 68.868 -0.041 0.000 1.001 403 T HN 0.194 nan 8.240 nan 0.000 0.476 404 K N 4.166 124.545 120.400 -0.035 0.000 2.436 404 K HA 0.385 4.720 4.320 0.026 0.000 0.275 404 K C -0.867 175.716 176.600 -0.029 0.000 0.999 404 K CA 0.014 56.282 56.287 -0.031 0.000 0.980 404 K CB 0.363 32.850 32.500 -0.022 0.000 0.919 404 K HN 0.509 nan 8.250 nan 0.000 0.484 405 L N 2.396 123.602 121.223 -0.028 0.000 2.434 405 L HA 0.251 4.606 4.340 0.026 0.000 0.260 405 L C -0.996 175.861 176.870 -0.022 0.000 0.983 405 L CA -1.015 53.810 54.840 -0.026 0.000 0.820 405 L CB 2.012 44.054 42.059 -0.028 0.000 1.361 405 L HN 0.658 nan 8.230 nan 0.000 0.410 406 D N 2.554 122.939 120.400 -0.025 0.000 2.485 406 D HA 0.327 4.982 4.640 0.026 0.000 0.229 406 D C -0.561 175.719 176.300 -0.033 0.000 1.101 406 D CA -0.284 53.702 54.000 -0.022 0.000 0.906 406 D CB 1.376 42.162 40.800 -0.023 0.000 1.019 406 D HN 0.278 nan 8.370 nan 0.000 0.516 407 V N 1.273 121.177 119.914 -0.018 0.000 2.686 407 V HA 0.527 4.663 4.120 0.026 0.000 0.295 407 V C 0.109 176.173 176.094 -0.051 0.000 1.055 407 V CA -0.489 61.786 62.300 -0.041 0.000 1.050 407 V CB 1.425 33.283 31.823 0.057 0.000 0.984 407 V HN 0.478 nan 8.190 nan 0.000 0.482 408 E N 2.323 122.399 120.200 -0.208 0.000 2.272 408 E HA 0.584 4.950 4.350 0.026 0.000 0.269 408 E C -2.094 174.230 176.600 -0.460 0.000 0.877 408 E CA -0.755 55.532 56.400 -0.189 0.000 0.755 408 E CB 2.175 31.789 29.700 -0.144 0.000 1.192 408 E HN 0.801 nan 8.360 nan 0.000 0.422 409 Y N 1.896 122.013 120.300 -0.305 0.000 2.477 409 Y HA 0.411 4.976 4.550 0.026 0.000 0.347 409 Y C -0.438 175.239 175.900 -0.372 0.000 0.981 409 Y CA -0.793 56.988 58.100 -0.532 0.000 1.033 409 Y CB 2.054 39.775 38.460 -1.232 0.000 1.245 409 Y HN 0.418 nan 8.280 nan 0.000 0.455 410 K N -0.125 120.230 120.400 -0.074 0.000 2.557 410 K HA 0.756 5.092 4.320 0.026 0.000 0.261 410 K C -1.784 174.905 176.600 0.148 0.000 0.932 410 K CA -0.874 55.449 56.287 0.059 0.000 0.829 410 K CB 2.067 34.571 32.500 0.008 0.000 1.358 410 K HN 0.482 nan 8.250 nan 0.000 0.430 411 T N 1.825 116.461 114.554 0.136 0.000 2.809 411 T HA 0.610 4.976 4.350 0.026 0.000 0.284 411 T C 0.320 174.991 174.700 -0.048 0.000 0.992 411 T CA 0.553 62.660 62.100 0.011 0.000 0.957 411 T CB 1.300 70.107 68.868 -0.101 0.000 0.942 411 T HN 1.052 nan 8.240 nan 0.000 0.439 412 A N 3.383 126.168 122.820 -0.059 0.000 5.093 412 A HA -0.205 4.131 4.320 0.026 0.000 0.329 412 A C 1.188 178.777 177.584 0.008 0.000 1.836 412 A CA 1.638 53.660 52.037 -0.025 0.000 0.707 412 A CB -1.652 17.323 19.000 -0.041 0.000 1.389 412 A HN 0.731 nan 8.150 nan 0.000 0.383 413 L N -0.194 121.041 121.223 0.019 0.000 2.664 413 L HA 0.226 4.582 4.340 0.026 0.000 0.233 413 L C 0.554 177.441 176.870 0.029 0.000 1.113 413 L CA 0.572 55.429 54.840 0.027 0.000 0.896 413 L CB 0.403 42.486 42.059 0.039 0.000 1.163 413 L HN 0.408 nan 8.230 nan 0.000 0.497 414 S N 0.683 116.404 115.700 0.035 0.000 2.452 414 S HA 0.383 4.869 4.470 0.026 0.000 0.284 414 S C 0.302 174.936 174.600 0.056 0.000 1.171 414 S CA -0.488 57.740 58.200 0.047 0.000 1.064 414 S CB 1.460 64.696 63.200 0.060 0.000 0.967 414 S HN 0.339 nan 8.310 nan 0.000 0.484 415 S N 2.491 118.215 115.700 0.040 0.000 2.767 415 S HA 0.885 5.371 4.470 0.026 0.000 0.300 415 S C -0.535 174.085 174.600 0.034 0.000 1.123 415 S CA -0.758 57.457 58.200 0.026 0.000 0.992 415 S CB 1.536 64.737 63.200 0.001 0.000 1.138 415 S HN 0.563 nan 8.310 nan 0.000 0.550 416 V N 1.087 121.010 119.914 0.015 0.000 3.036 416 V HA 0.517 4.653 4.120 0.026 0.000 0.288 416 V C -2.023 174.081 176.094 0.017 0.000 1.407 416 V CA -0.643 61.671 62.300 0.023 0.000 0.983 416 V CB 2.283 34.135 31.823 0.048 0.000 1.128 416 V HN 1.121 nan 8.190 nan 0.000 0.439 417 N N 3.432 122.143 118.700 0.018 0.000 2.469 417 N HA 0.824 5.579 4.740 0.026 0.000 0.286 417 N C -1.419 174.104 175.510 0.021 0.000 1.275 417 N CA -0.934 52.130 53.050 0.022 0.000 0.790 417 N CB 2.193 40.682 38.487 0.004 0.000 1.446 417 N HN 0.718 nan 8.380 nan 0.000 0.501 418 K N -0.644 119.770 120.400 0.025 0.000 2.575 418 K HA 0.526 4.862 4.320 0.026 0.000 0.279 418 K C -1.655 174.950 176.600 0.009 0.000 0.969 418 K CA -0.493 55.802 56.287 0.013 0.000 0.868 418 K CB 1.778 34.284 32.500 0.010 0.000 1.457 418 K HN 0.493 nan 8.250 nan 0.000 0.426 419 T N 3.129 117.683 114.554 -0.000 0.000 2.797 419 T HA 0.631 4.997 4.350 0.026 0.000 0.279 419 T C -0.734 173.960 174.700 -0.010 0.000 0.991 419 T CA -0.620 61.477 62.100 -0.006 0.000 0.979 419 T CB 0.296 69.159 68.868 -0.007 0.000 0.943 419 T HN 0.490 nan 8.240 nan 0.000 0.444 420 I N -0.523 120.038 120.570 -0.016 0.000 2.918 420 I HA 0.670 4.856 4.170 0.026 0.000 0.301 420 I C -1.014 175.081 176.117 -0.037 0.000 1.312 420 I CA -0.867 60.418 61.300 -0.025 0.000 1.007 420 I CB 2.580 40.564 38.000 -0.027 0.000 1.281 420 I HN 0.341 nan 8.210 nan 0.000 0.440 421 T N 3.698 118.225 114.554 -0.047 0.000 2.797 421 T HA 0.515 4.880 4.350 0.026 0.000 0.279 421 T C -0.224 174.414 174.700 -0.103 0.000 0.991 421 T CA -0.414 61.647 62.100 -0.064 0.000 0.979 421 T CB 1.876 70.714 68.868 -0.050 0.000 0.943 421 T HN 0.417 nan 8.240 nan 0.000 0.444 422 V N 3.535 123.356 119.914 -0.155 0.000 2.583 422 V HA 0.381 4.517 4.120 0.026 0.000 0.287 422 V C 0.353 176.223 176.094 -0.373 0.000 1.051 422 V CA -0.383 61.750 62.300 -0.279 0.000 1.010 422 V CB 1.233 32.846 31.823 -0.349 0.000 0.988 422 V HN 0.863 nan 8.190 nan 0.000 0.478 423 E N 3.605 123.569 120.200 -0.393 0.000 2.241 423 E HA 0.459 4.824 4.350 0.026 0.000 0.263 423 E C -1.727 174.711 176.600 -0.270 0.000 0.882 423 E CA -0.551 55.679 56.400 -0.283 0.000 0.769 423 E CB 1.325 30.970 29.700 -0.092 0.000 1.185 423 E HN 0.659 nan 8.360 nan 0.000 0.415 424 Y N 2.271 122.581 120.300 0.017 0.000 2.457 424 Y HA 0.180 4.746 4.550 0.026 0.000 0.333 424 Y C 0.933 177.004 175.900 0.286 0.000 1.119 424 Y CA -1.244 56.920 58.100 0.108 0.000 1.143 424 Y CB 1.517 40.027 38.460 0.083 0.000 1.230 424 Y HN 0.522 nan 8.280 nan 0.000 0.469 425 Q N 1.732 121.958 119.800 0.709 0.000 2.651 425 Q HA 0.257 4.613 4.340 0.026 0.000 0.224 425 Q C -1.161 174.978 176.000 0.232 0.000 1.094 425 Q CA -0.496 55.514 55.803 0.344 0.000 1.018 425 Q CB 0.546 29.428 28.738 0.240 0.000 1.292 425 Q HN 0.343 nan 8.270 nan 0.000 0.588 426 K N 1.251 121.761 120.400 0.182 0.000 2.324 426 K HA 0.471 4.807 4.320 0.026 0.000 0.253 426 K C -2.472 174.193 176.600 0.108 0.000 0.932 426 K CA -2.373 53.989 56.287 0.125 0.000 0.799 426 K CB 1.444 34.012 32.500 0.112 0.000 1.154 426 K HN 0.578 nan 8.250 nan 0.000 0.425 427 P HA -0.044 nan 4.420 nan 0.000 0.266 427 P C -0.610 176.734 177.300 0.073 0.000 1.186 427 P CA -0.079 62.992 63.100 -0.049 0.000 0.767 427 P CB 0.506 32.160 31.700 -0.078 0.000 0.820 428 N N 1.142 119.913 118.700 0.118 0.000 2.426 428 N HA 0.165 4.921 4.740 0.026 0.000 0.257 428 N C -0.122 175.448 175.510 0.100 0.000 1.002 428 N CA -0.435 52.729 53.050 0.191 0.000 0.942 428 N CB 0.735 39.437 38.487 0.358 0.000 1.112 428 N HN 0.413 nan 8.380 nan 0.000 0.499 429 E N 0.885 121.142 120.200 0.095 0.000 2.355 429 E HA 0.470 4.836 4.350 0.026 0.000 0.261 429 E C -1.070 175.592 176.600 0.103 0.000 0.943 429 E CA -1.105 55.358 56.400 0.105 0.000 0.806 429 E CB 2.065 31.857 29.700 0.152 0.000 1.286 429 E HN 0.436 nan 8.360 nan 0.000 0.424 430 N N 0.668 119.437 118.700 0.115 0.000 3.261 430 N HA 0.038 4.794 4.740 0.026 0.000 0.227 430 N C -0.570 174.994 175.510 0.090 0.000 1.338 430 N CA -0.416 52.684 53.050 0.083 0.000 0.833 430 N CB 0.363 38.890 38.487 0.067 0.000 1.606 430 N HN 0.651 nan 8.380 nan 0.000 0.649 431 R N -0.502 120.040 120.500 0.070 0.000 3.982 431 R HA -0.217 4.139 4.340 0.026 0.000 0.360 431 R C 1.363 177.715 176.300 0.088 0.000 0.241 431 R CA 2.349 58.467 56.100 0.030 0.000 1.177 431 R CB -2.218 28.096 30.300 0.022 0.000 1.024 431 R HN 0.756 nan 8.270 nan 0.000 0.550 432 T N -0.605 114.008 114.554 0.100 0.000 3.014 432 T HA 0.372 4.738 4.350 0.026 0.000 0.263 432 T C 1.019 175.872 174.700 0.256 0.000 1.078 432 T CA 0.763 62.997 62.100 0.224 0.000 1.135 432 T CB -0.086 68.862 68.868 0.133 0.000 0.895 432 T HN 0.790 nan 8.240 nan 0.000 0.480 433 A N 2.807 125.716 122.820 0.150 0.000 2.491 433 A HA 0.504 4.840 4.320 0.026 0.000 0.261 433 A C 0.236 177.870 177.584 0.085 0.000 1.101 433 A CA -0.575 51.518 52.037 0.093 0.000 0.772 433 A CB -0.830 18.218 19.000 0.079 0.000 1.043 433 A HN 0.881 nan 8.150 nan 0.000 0.501 434 N N 1.450 120.159 118.700 0.016 0.000 2.406 434 N HA 0.675 5.430 4.740 0.026 0.000 0.283 434 N C -1.006 174.452 175.510 -0.087 0.000 1.074 434 N CA -0.887 52.146 53.050 -0.029 0.000 0.916 434 N CB 1.558 39.986 38.487 -0.097 0.000 1.639 434 N HN 0.724 nan 8.380 nan 0.000 0.485 435 L N -1.643 119.524 121.223 -0.094 0.000 2.720 435 L HA 0.655 5.011 4.340 0.026 0.000 0.261 435 L C -2.050 174.568 176.870 -0.419 0.000 1.046 435 L CA -0.960 53.771 54.840 -0.180 0.000 0.886 435 L CB 2.235 44.209 42.059 -0.141 0.000 1.493 435 L HN 0.864 nan 8.230 nan 0.000 0.407 436 Q N 0.805 120.218 119.800 -0.645 0.000 2.391 436 Q HA 0.760 5.116 4.340 0.026 0.000 0.279 436 Q C -1.530 173.912 176.000 -0.930 0.000 1.028 436 Q CA -0.560 54.374 55.803 -1.449 0.000 0.836 436 Q CB 2.308 30.468 28.738 -0.962 0.000 1.414 436 Q HN 0.967 nan 8.270 nan 0.000 0.397 437 S N 1.140 116.318 115.700 -0.869 0.000 2.720 437 S HA 0.936 5.421 4.470 0.026 0.000 0.287 437 S C -0.961 173.450 174.600 -0.314 0.000 1.168 437 S CA -0.716 57.235 58.200 -0.414 0.000 0.832 437 S CB 2.207 65.287 63.200 -0.201 0.000 1.166 437 S HN 0.874 nan 8.310 nan 0.000 0.493 438 M N 0.655 120.094 119.600 -0.269 0.000 2.484 438 M HA 0.472 4.968 4.480 0.026 0.000 0.292 438 M C -2.472 173.791 176.300 -0.061 0.000 1.123 438 M CA -0.663 54.518 55.300 -0.199 0.000 0.910 438 M CB 0.997 33.449 32.600 -0.248 0.000 1.782 438 M HN 0.799 nan 8.290 nan 0.000 0.512 439 F N 2.923 122.844 119.950 -0.049 0.000 2.467 439 F HA 0.320 4.863 4.527 0.027 0.000 0.362 439 F C 1.217 176.986 175.800 -0.052 0.000 1.090 439 F CA 0.374 58.349 58.000 -0.042 0.000 1.202 439 F CB 1.228 40.205 39.000 -0.039 0.000 1.113 439 F HN 0.783 nan 8.300 nan 0.000 0.541 440 T N -0.692 113.963 114.554 0.169 0.000 3.010 440 T HA 0.179 4.545 4.350 0.026 0.000 0.257 440 T C -0.094 174.599 174.700 -0.012 0.000 1.020 440 T CA -0.341 61.780 62.100 0.036 0.000 0.938 440 T CB -0.039 68.824 68.868 -0.008 0.000 1.049 440 T HN 0.534 nan 8.240 nan 0.000 0.522 441 N N -0.430 118.249 118.700 -0.034 0.000 2.815 441 N HA 0.494 5.250 4.740 0.026 0.000 0.253 441 N C -2.328 173.096 175.510 -0.143 0.000 1.202 441 N CA -0.800 52.205 53.050 -0.075 0.000 0.925 441 N CB 1.714 40.179 38.487 -0.037 0.000 1.622 441 N HN 0.271 nan 8.380 nan 0.000 0.497 442 I N 1.297 121.787 120.570 -0.133 0.000 2.619 442 I HA 0.428 4.614 4.170 0.026 0.000 0.292 442 I C -1.694 174.388 176.117 -0.058 0.000 1.100 442 I CA -0.565 60.655 61.300 -0.135 0.000 1.043 442 I CB 1.759 39.616 38.000 -0.237 0.000 1.239 442 I HN 0.602 nan 8.210 nan 0.000 0.420 443 D N 4.948 125.356 120.400 0.014 0.000 2.446 443 D HA 0.159 4.815 4.640 0.026 0.000 0.251 443 D C 0.761 177.089 176.300 0.047 0.000 1.137 443 D CA -0.258 53.743 54.000 0.001 0.000 0.890 443 D CB 1.360 42.148 40.800 -0.021 0.000 1.071 443 D HN 0.654 nan 8.370 nan 0.000 0.528 444 T N 0.322 114.912 114.554 0.061 0.000 3.160 444 T HA -0.032 4.334 4.350 0.026 0.000 0.257 444 T C 1.293 175.966 174.700 -0.044 0.000 1.147 444 T CA 0.427 62.630 62.100 0.172 0.000 1.064 444 T CB 0.183 69.176 68.868 0.209 0.000 0.949 444 T HN 0.277 nan 8.240 nan 0.000 0.526 445 K N 0.494 120.807 120.400 -0.145 0.000 2.367 445 K HA 0.174 4.509 4.320 0.026 0.000 0.194 445 K C 0.868 177.235 176.600 -0.389 0.000 1.027 445 K CA 0.073 56.231 56.287 -0.215 0.000 1.075 445 K CB 0.287 32.726 32.500 -0.100 0.000 0.845 445 K HN 0.180 nan 8.250 nan 0.000 0.529 446 N N 0.091 118.523 118.700 -0.446 0.000 2.113 446 N HA 0.011 4.767 4.740 0.026 0.000 0.223 446 N C -1.016 174.248 175.510 -0.410 0.000 1.310 446 N CA 0.049 52.866 53.050 -0.388 0.000 0.896 446 N CB 0.681 39.071 38.487 -0.161 0.000 1.097 446 N HN 0.159 nan 8.380 nan 0.000 0.507 447 H N 0.209 119.183 119.070 -0.159 0.000 2.819 447 H HA -0.114 4.458 4.556 0.026 0.000 0.323 447 H C -0.042 175.060 175.328 -0.377 0.000 1.243 447 H CA 1.212 56.937 56.048 -0.538 0.000 1.163 447 H CB -2.362 27.025 29.762 -0.624 0.000 1.493 447 H HN 0.323 nan 8.280 nan 0.000 0.434 448 T N -2.611 111.964 114.554 0.035 0.000 2.916 448 T HA 0.795 5.161 4.350 0.026 0.000 0.292 448 T C 0.361 175.153 174.700 0.153 0.000 1.055 448 T CA -0.259 61.897 62.100 0.094 0.000 1.009 448 T CB 3.329 72.211 68.868 0.023 0.000 1.118 448 T HN 0.504 nan 8.240 nan 0.000 0.497 449 V N -1.394 118.557 119.914 0.062 0.000 3.049 449 V HA 0.815 4.951 4.120 0.026 0.000 0.309 449 V C -0.877 175.186 176.094 -0.052 0.000 1.148 449 V CA -1.087 61.135 62.300 -0.130 0.000 0.990 449 V CB 1.685 33.223 31.823 -0.475 0.000 1.039 449 V HN 1.223 nan 8.190 nan 0.000 0.430 450 E N 1.377 121.546 120.200 -0.053 0.000 2.212 450 E HA 0.542 4.908 4.350 0.026 0.000 0.268 450 E C -1.222 175.519 176.600 0.235 0.000 0.902 450 E CA -0.714 55.731 56.400 0.075 0.000 0.779 450 E CB 2.230 31.955 29.700 0.041 0.000 1.172 450 E HN 0.835 nan 8.360 nan 0.000 0.409 451 Q N 2.678 122.623 119.800 0.243 0.000 2.303 451 Q HA 0.283 4.639 4.340 0.026 0.000 0.267 451 Q C -1.475 174.590 176.000 0.107 0.000 1.011 451 Q CA -0.574 55.376 55.803 0.246 0.000 0.740 451 Q CB 1.809 30.677 28.738 0.217 0.000 1.250 451 Q HN 0.499 nan 8.270 nan 0.000 0.458 452 T N 4.911 119.496 114.554 0.052 0.000 2.780 452 T HA 0.478 4.844 4.350 0.026 0.000 0.294 452 T C -0.101 174.552 174.700 -0.079 0.000 0.949 452 T CA -0.002 62.115 62.100 0.029 0.000 1.074 452 T CB 0.178 69.041 68.868 -0.008 0.000 0.910 452 T HN 0.440 nan 8.240 nan 0.000 0.501 453 I N 3.304 123.881 120.570 0.012 0.000 2.498 453 I HA 0.335 4.521 4.170 0.026 0.000 0.290 453 I C -1.059 175.152 176.117 0.157 0.000 1.032 453 I CA -1.167 60.113 61.300 -0.032 0.000 1.073 453 I CB 1.748 39.748 38.000 -0.001 0.000 1.251 453 I HN 0.461 nan 8.210 nan 0.000 0.426 454 Y N 5.996 126.207 120.300 -0.149 0.000 2.353 454 Y HA 0.426 4.992 4.550 0.027 0.000 0.340 454 Y C 0.066 175.871 175.900 -0.159 0.000 0.972 454 Y CA -1.296 56.719 58.100 -0.143 0.000 1.157 454 Y CB 0.960 39.310 38.460 -0.185 0.000 1.157 454 Y HN 0.219 nan 8.280 nan 0.000 0.495 455 I N 3.896 124.479 120.570 0.022 0.000 2.330 455 I HA 0.139 4.325 4.170 0.026 0.000 0.289 455 I C 0.734 176.792 176.117 -0.098 0.000 1.001 455 I CA -0.455 60.773 61.300 -0.120 0.000 1.193 455 I CB 0.653 38.454 38.000 -0.330 0.000 1.345 455 I HN 0.800 nan 8.210 nan 0.000 0.461 456 N N 6.766 125.395 118.700 -0.120 0.000 2.771 456 N HA -0.095 4.661 4.740 0.026 0.000 0.249 456 N C -1.899 173.526 175.510 -0.141 0.000 1.069 456 N CA -0.088 52.889 53.050 -0.122 0.000 0.688 456 N CB 0.153 38.605 38.487 -0.059 0.000 0.928 456 N HN 0.409 nan 8.380 nan 0.000 0.551 457 P HA -0.083 nan 4.420 nan 0.000 0.227 457 P C 1.558 178.740 177.300 -0.198 0.000 1.161 457 P CA 0.565 63.566 63.100 -0.165 0.000 0.788 457 P CB 0.138 31.775 31.700 -0.106 0.000 0.822 458 L N -0.959 120.072 121.223 -0.320 0.000 2.362 458 L HA 0.037 4.393 4.340 0.026 0.000 0.219 458 L C 0.893 177.552 176.870 -0.353 0.000 1.134 458 L CA 0.558 55.133 54.840 -0.442 0.000 0.807 458 L CB -0.777 40.716 42.059 -0.944 0.000 0.927 458 L HN -0.035 nan 8.230 nan 0.000 0.447 459 R N -1.151 119.191 120.500 -0.263 0.000 3.223 459 R HA -0.168 4.188 4.340 0.026 0.000 0.262 459 R C -1.089 175.272 176.300 0.101 0.000 1.052 459 R CA 0.030 56.089 56.100 -0.069 0.000 0.700 459 R CB -1.732 28.555 30.300 -0.022 0.000 1.217 459 R HN 0.131 nan 8.270 nan 0.000 0.408 460 Y N -0.495 119.812 120.300 0.013 0.000 2.374 460 Y HA 0.246 4.813 4.550 0.028 0.000 0.322 460 Y C 1.290 177.205 175.900 0.025 0.000 1.275 460 Y CA -1.556 56.554 58.100 0.017 0.000 1.307 460 Y CB 1.303 39.772 38.460 0.015 0.000 1.282 460 Y HN 0.017 nan 8.280 nan 0.000 0.509 461 S N 1.549 117.366 115.700 0.195 0.000 4.087 461 S HA 0.486 4.972 4.470 0.026 0.000 0.213 461 S C -0.217 174.446 174.600 0.106 0.000 1.415 461 S CA -0.713 57.558 58.200 0.118 0.000 0.893 461 S CB -1.351 61.895 63.200 0.076 0.000 1.529 461 S HN 0.633 nan 8.310 nan 0.000 0.457 462 A N 5.364 128.254 122.820 0.117 0.000 2.395 462 A HA 0.424 4.759 4.320 0.026 0.000 0.286 462 A C 0.265 177.889 177.584 0.066 0.000 1.193 462 A CA -0.382 51.709 52.037 0.090 0.000 0.852 462 A CB 0.218 19.262 19.000 0.073 0.000 1.118 462 A HN 0.539 nan 8.150 nan 0.000 0.524 463 K N 2.038 122.472 120.400 0.057 0.000 2.144 463 K HA 0.227 4.562 4.320 0.026 0.000 0.270 463 K C 0.405 177.026 176.600 0.034 0.000 1.005 463 K CA -0.320 55.993 56.287 0.043 0.000 0.932 463 K CB 0.528 33.053 32.500 0.041 0.000 1.021 463 K HN 0.803 nan 8.250 nan 0.000 0.462 464 E N -0.087 120.123 120.200 0.016 0.000 2.238 464 E HA -0.194 4.171 4.350 0.026 0.000 0.219 464 E C -0.823 175.778 176.600 0.001 0.000 1.275 464 E CA 0.501 56.900 56.400 -0.002 0.000 0.714 464 E CB -1.746 27.953 29.700 -0.001 0.000 1.154 464 E HN 0.451 nan 8.360 nan 0.000 0.363 465 T N 1.562 116.125 114.554 0.014 0.000 2.817 465 T HA 0.195 4.560 4.350 0.026 0.000 0.295 465 T C 0.140 174.858 174.700 0.030 0.000 0.958 465 T CA -0.008 62.095 62.100 0.005 0.000 1.157 465 T CB 0.248 69.098 68.868 -0.031 0.000 0.898 465 T HN 0.203 nan 8.240 nan 0.000 0.536 466 N N 1.954 120.654 118.700 -0.001 0.000 2.399 466 N HA 0.483 5.238 4.740 0.026 0.000 0.284 466 N C -1.120 174.392 175.510 0.004 0.000 1.025 466 N CA -0.530 52.531 53.050 0.018 0.000 0.885 466 N CB 1.735 40.199 38.487 -0.039 0.000 1.339 466 N HN 0.281 nan 8.380 nan 0.000 0.487 467 V N 2.351 122.299 119.914 0.057 0.000 2.472 467 V HA 0.421 4.556 4.120 0.026 0.000 0.290 467 V C -0.189 175.926 176.094 0.035 0.000 1.037 467 V CA -0.681 61.631 62.300 0.020 0.000 0.908 467 V CB 1.447 33.285 31.823 0.025 0.000 0.985 467 V HN 0.679 nan 8.190 nan 0.000 0.454 468 N N 4.342 123.051 118.700 0.015 0.000 2.284 468 N HA 0.545 5.301 4.740 0.026 0.000 0.300 468 N C -1.509 174.015 175.510 0.023 0.000 1.047 468 N CA -0.442 52.619 53.050 0.017 0.000 0.821 468 N CB 1.972 40.461 38.487 0.003 0.000 1.337 468 N HN 0.572 nan 8.380 nan 0.000 0.482 469 I N 1.490 122.077 120.570 0.029 0.000 2.418 469 I HA 0.203 4.388 4.170 0.026 0.000 0.287 469 I C -0.265 175.872 176.117 0.033 0.000 1.008 469 I CA -0.546 60.774 61.300 0.033 0.000 1.104 469 I CB 1.896 39.923 38.000 0.046 0.000 1.264 469 I HN 0.348 nan 8.210 nan 0.000 0.438 470 S N 3.195 118.914 115.700 0.031 0.000 2.521 470 S HA 0.579 5.065 4.470 0.026 0.000 0.295 470 S C 0.634 175.262 174.600 0.046 0.000 1.098 470 S CA -0.401 57.819 58.200 0.034 0.000 0.999 470 S CB 1.732 64.947 63.200 0.025 0.000 1.034 470 S HN 0.810 nan 8.310 nan 0.000 0.483 471 G N 2.464 111.296 108.800 0.054 0.000 2.985 471 G HA2 0.113 4.089 3.960 0.026 0.000 0.209 471 G HA3 0.113 4.089 3.960 0.026 0.000 0.209 471 G C 0.091 175.027 174.900 0.061 0.000 1.165 471 G CA -0.360 44.783 45.100 0.073 0.000 0.776 471 G HN 0.740 nan 8.290 nan 0.000 0.541 472 N N 1.166 119.892 118.700 0.043 0.000 2.555 472 N HA 0.381 5.137 4.740 0.026 0.000 0.244 472 N C 0.725 176.252 175.510 0.028 0.000 1.114 472 N CA -0.562 52.509 53.050 0.034 0.000 0.963 472 N CB 1.078 39.581 38.487 0.025 0.000 1.276 472 N HN 0.196 nan 8.380 nan 0.000 0.510 473 G N 0.450 109.270 108.800 0.032 0.000 2.557 473 G HA2 -0.034 3.942 3.960 0.026 0.000 0.292 473 G HA3 -0.034 3.942 3.960 0.026 0.000 0.292 473 G C 0.369 175.276 174.900 0.012 0.000 1.237 473 G CA -0.245 44.868 45.100 0.021 0.000 0.978 473 G HN 0.463 nan 8.290 nan 0.000 0.498 474 D N -1.795 118.605 120.400 0.001 0.000 2.301 474 D HA 0.060 4.716 4.640 0.026 0.000 0.206 474 D C 1.903 178.201 176.300 -0.003 0.000 0.979 474 D CA 0.984 54.981 54.000 -0.004 0.000 0.874 474 D CB 0.507 41.298 40.800 -0.015 0.000 0.968 474 D HN 0.504 nan 8.370 nan 0.000 0.510 475 E N -1.097 119.102 120.200 -0.001 0.000 2.444 475 E HA 0.290 4.656 4.350 0.026 0.000 0.203 475 E C 0.908 177.516 176.600 0.014 0.000 0.847 475 E CA 0.175 56.575 56.400 0.001 0.000 1.142 475 E CB 0.981 30.676 29.700 -0.009 0.000 1.125 475 E HN 0.141 nan 8.360 nan 0.000 0.521 476 G N 0.232 109.047 108.800 0.025 0.000 3.122 476 G HA2 0.617 4.593 3.960 0.026 0.000 0.180 476 G HA3 0.617 4.593 3.960 0.026 0.000 0.180 476 G C -0.589 174.346 174.900 0.059 0.000 1.279 476 G CA 0.096 45.223 45.100 0.046 0.000 0.987 476 G HN 0.214 nan 8.290 nan 0.000 0.589 477 S N -2.595 113.159 115.700 0.089 0.000 2.645 477 S HA 0.718 5.204 4.470 0.026 0.000 0.268 477 S C -0.517 174.169 174.600 0.144 0.000 1.110 477 S CA 0.222 58.482 58.200 0.099 0.000 0.823 477 S CB 1.293 64.538 63.200 0.075 0.000 1.091 477 S HN 1.580 nan 8.310 nan 0.000 0.466 478 T N -1.095 113.544 114.554 0.141 0.000 2.590 478 T HA 0.803 5.169 4.350 0.026 0.000 0.282 478 T C -1.042 173.729 174.700 0.120 0.000 0.989 478 T CA -0.909 61.293 62.100 0.171 0.000 1.091 478 T CB 0.681 69.671 68.868 0.203 0.000 1.460 478 T HN 0.836 nan 8.240 nan 0.000 0.499 479 I N 1.118 121.754 120.570 0.109 0.000 2.500 479 I HA 0.367 4.553 4.170 0.026 0.000 0.286 479 I C -1.174 174.980 176.117 0.062 0.000 1.063 479 I CA -0.925 60.417 61.300 0.070 0.000 1.062 479 I CB 1.975 40.005 38.000 0.050 0.000 1.223 479 I HN 0.477 nan 8.210 nan 0.000 0.435 480 I N 6.001 126.601 120.570 0.051 0.000 2.442 480 I HA 0.218 4.404 4.170 0.026 0.000 0.279 480 I C -0.138 175.996 176.117 0.029 0.000 1.081 480 I CA -0.266 61.060 61.300 0.043 0.000 1.197 480 I CB -0.209 37.817 38.000 0.044 0.000 1.394 480 I HN 0.556 nan 8.210 nan 0.000 0.488 481 D N 3.598 124.012 120.400 0.024 0.000 2.589 481 D HA 0.164 4.819 4.640 0.026 0.000 0.268 481 D C 0.631 176.937 176.300 0.010 0.000 1.182 481 D CA -0.391 53.617 54.000 0.014 0.000 1.087 481 D CB 0.369 41.175 40.800 0.011 0.000 1.186 481 D HN 0.257 nan 8.370 nan 0.000 0.620 482 D N -1.650 118.753 120.400 0.005 0.000 2.324 482 D HA -0.045 4.610 4.640 0.026 0.000 0.235 482 D C 1.031 177.331 176.300 -0.001 0.000 1.095 482 D CA 0.388 54.388 54.000 0.000 0.000 0.871 482 D CB -0.385 40.413 40.800 -0.003 0.000 0.906 482 D HN 0.222 nan 8.370 nan 0.000 0.522 483 S N -1.611 114.090 115.700 0.003 0.000 2.502 483 S HA 0.042 4.528 4.470 0.026 0.000 0.215 483 S C 0.852 175.455 174.600 0.005 0.000 1.009 483 S CA -0.433 57.768 58.200 0.001 0.000 0.908 483 S CB -0.711 62.490 63.200 0.001 0.000 0.801 483 S HN 0.065 nan 8.310 nan 0.000 0.505 484 T N 3.494 118.054 114.554 0.011 0.000 2.866 484 T HA 0.193 4.559 4.350 0.026 0.000 0.293 484 T C -0.011 174.694 174.700 0.008 0.000 1.005 484 T CA 0.468 62.578 62.100 0.018 0.000 1.162 484 T CB -0.080 68.804 68.868 0.026 0.000 0.968 484 T HN 0.316 nan 8.240 nan 0.000 0.530 485 I N 4.524 125.099 120.570 0.009 0.000 2.315 485 I HA 0.389 4.575 4.170 0.026 0.000 0.291 485 I C 0.103 176.220 176.117 -0.001 0.000 1.006 485 I CA -0.331 60.967 61.300 -0.003 0.000 1.265 485 I CB 0.700 38.697 38.000 -0.005 0.000 1.387 485 I HN 0.455 nan 8.210 nan 0.000 0.475 486 I N 7.028 127.588 120.570 -0.016 0.000 2.466 486 I HA 0.427 4.612 4.170 0.026 0.000 0.289 486 I C -0.478 175.605 176.117 -0.058 0.000 1.026 486 I CA -0.892 60.398 61.300 -0.016 0.000 1.078 486 I CB 1.696 39.692 38.000 -0.005 0.000 1.249 486 I HN 0.376 nan 8.210 nan 0.000 0.429 487 K N 5.192 125.556 120.400 -0.059 0.000 2.371 487 K HA 0.768 5.104 4.320 0.026 0.000 0.251 487 K C -1.193 175.313 176.600 -0.156 0.000 0.934 487 K CA -0.770 55.409 56.287 -0.179 0.000 0.798 487 K CB 3.216 35.620 32.500 -0.160 0.000 1.204 487 K HN 0.286 nan 8.250 nan 0.000 0.427 488 V N 2.772 122.466 119.914 -0.367 0.000 2.789 488 V HA 0.538 4.673 4.120 0.026 0.000 0.311 488 V C -1.547 174.355 176.094 -0.320 0.000 1.073 488 V CA -0.878 61.356 62.300 -0.109 0.000 0.921 488 V CB 1.781 33.584 31.823 -0.034 0.000 1.009 488 V HN 0.635 nan 8.190 nan 0.000 0.426 489 Y N 1.392 121.836 120.300 0.240 0.000 2.534 489 Y HA 0.558 5.123 4.550 0.026 0.000 0.345 489 Y C -0.121 175.926 175.900 0.245 0.000 1.031 489 Y CA -0.983 57.251 58.100 0.223 0.000 1.022 489 Y CB 1.939 40.520 38.460 0.201 0.000 1.292 489 Y HN 0.531 nan 8.280 nan 0.000 0.459 490 K N 1.436 122.015 120.400 0.297 0.000 2.130 490 K HA 0.700 5.036 4.320 0.026 0.000 0.268 490 K C -1.472 175.104 176.600 -0.039 0.000 0.983 490 K CA -0.565 55.666 56.287 -0.093 0.000 0.893 490 K CB 1.071 33.525 32.500 -0.077 0.000 1.066 490 K HN 0.560 nan 8.250 nan 0.000 0.450 491 V N 4.017 123.804 119.914 -0.213 0.000 2.318 491 V HA 0.251 4.387 4.120 0.026 0.000 0.271 491 V C 0.822 176.873 176.094 -0.072 0.000 1.030 491 V CA -0.736 61.538 62.300 -0.044 0.000 0.844 491 V CB 0.725 32.475 31.823 -0.122 0.000 1.015 491 V HN 0.986 nan 8.190 nan 0.000 0.460 492 G N 3.153 111.950 108.800 -0.004 0.000 2.720 492 G HA2 0.040 4.016 3.960 0.026 0.000 0.237 492 G HA3 0.040 4.016 3.960 0.026 0.000 0.237 492 G C 0.581 175.461 174.900 -0.033 0.000 1.239 492 G CA -0.210 44.876 45.100 -0.023 0.000 0.847 492 G HN 0.727 nan 8.290 nan 0.000 0.593 493 D N -0.277 120.107 120.400 -0.027 0.000 2.144 493 D HA -0.156 4.500 4.640 0.026 0.000 0.199 493 D C 2.070 178.358 176.300 -0.021 0.000 0.984 493 D CA 1.508 55.495 54.000 -0.022 0.000 0.834 493 D CB -0.242 40.551 40.800 -0.011 0.000 0.955 493 D HN 0.775 nan 8.370 nan 0.000 0.465 494 N N 0.110 118.797 118.700 -0.022 0.000 2.471 494 N HA -0.060 4.696 4.740 0.026 0.000 0.205 494 N C 0.054 175.544 175.510 -0.034 0.000 1.251 494 N CA 0.020 53.055 53.050 -0.025 0.000 0.843 494 N CB 0.140 38.611 38.487 -0.027 0.000 1.044 494 N HN 0.221 nan 8.380 nan 0.000 0.461 495 Q N -0.236 119.546 119.800 -0.030 0.000 2.528 495 Q HA 0.436 4.792 4.340 0.026 0.000 0.289 495 Q C -1.246 174.743 176.000 -0.020 0.000 1.091 495 Q CA -1.014 54.772 55.803 -0.028 0.000 0.797 495 Q CB 1.658 30.388 28.738 -0.013 0.000 1.466 495 Q HN 0.158 nan 8.270 nan 0.000 0.436 496 N N 0.806 119.500 118.700 -0.010 0.000 2.260 496 N HA 0.429 5.185 4.740 0.026 0.000 0.293 496 N C -1.451 174.052 175.510 -0.012 0.000 1.058 496 N CA -0.446 52.592 53.050 -0.020 0.000 0.824 496 N CB 1.868 40.349 38.487 -0.009 0.000 1.551 496 N HN 0.395 nan 8.380 nan 0.000 0.475 497 L N 2.638 123.805 121.223 -0.093 0.000 2.326 497 L HA 0.410 4.765 4.340 0.026 0.000 0.278 497 L C -1.623 175.246 176.870 -0.003 0.000 1.092 497 L CA -1.495 53.247 54.840 -0.164 0.000 0.810 497 L CB 0.550 42.224 42.059 -0.641 0.000 1.153 497 L HN 0.271 nan 8.230 nan 0.000 0.439 498 P HA 0.009 nan 4.420 nan 0.000 0.269 498 P C -0.435 176.953 177.300 0.147 0.000 1.209 498 P CA -0.260 62.906 63.100 0.109 0.000 0.776 498 P CB 1.091 32.855 31.700 0.107 0.000 0.876 499 D N 0.884 121.357 120.400 0.122 0.000 2.219 499 D HA -0.115 4.541 4.640 0.026 0.000 0.205 499 D C 1.872 178.046 176.300 -0.210 0.000 0.970 499 D CA 1.411 55.490 54.000 0.132 0.000 0.851 499 D CB -0.238 40.748 40.800 0.311 0.000 0.943 499 D HN 0.475 nan 8.370 nan 0.000 0.488 500 S N 0.944 116.344 115.700 -0.499 0.000 2.488 500 S HA -0.259 4.226 4.470 0.026 0.000 0.246 500 S C 1.143 175.519 174.600 -0.374 0.000 0.992 500 S CA 0.872 58.455 58.200 -1.029 0.000 0.963 500 S CB -0.300 62.667 63.200 -0.389 0.000 0.754 500 S HN 0.173 nan 8.310 nan 0.000 0.519 501 N N 1.306 119.900 118.700 -0.176 0.000 2.735 501 N HA -0.213 4.543 4.740 0.026 0.000 0.248 501 N C -0.244 175.105 175.510 -0.269 0.000 1.083 501 N CA 1.107 53.935 53.050 -0.369 0.000 0.703 501 N CB -1.260 36.886 38.487 -0.568 0.000 1.005 501 N HN 0.894 nan 8.380 nan 0.000 0.550 502 R N 0.339 120.771 120.500 -0.114 0.000 2.604 502 R HA 0.483 4.839 4.340 0.026 0.000 0.281 502 R C -1.002 175.188 176.300 -0.183 0.000 1.020 502 R CA -0.740 55.261 56.100 -0.165 0.000 0.899 502 R CB 0.825 30.997 30.300 -0.212 0.000 1.205 502 R HN 0.018 nan 8.270 nan 0.000 0.450 503 I N 5.291 125.687 120.570 -0.291 0.000 2.339 503 I HA 0.203 4.389 4.170 0.026 0.000 0.290 503 I C -0.291 175.586 176.117 -0.401 0.000 0.994 503 I CA -0.436 60.630 61.300 -0.391 0.000 1.191 503 I CB 1.277 38.725 38.000 -0.921 0.000 1.343 503 I HN 0.817 nan 8.210 nan 0.000 0.458 504 Y N 2.657 122.886 120.300 -0.118 0.000 2.458 504 Y HA 0.161 4.726 4.550 0.026 0.000 0.256 504 Y C 0.410 176.285 175.900 -0.042 0.000 1.159 504 Y CA -0.275 57.799 58.100 -0.044 0.000 1.261 504 Y CB 0.488 38.940 38.460 -0.014 0.000 1.119 504 Y HN 0.512 nan 8.280 nan 0.000 0.524 505 D N -1.602 118.801 120.400 0.005 0.000 2.584 505 D HA 0.098 4.754 4.640 0.026 0.000 0.238 505 D C -0.171 176.111 176.300 -0.029 0.000 1.302 505 D CA -0.371 53.639 54.000 0.017 0.000 0.884 505 D CB -0.286 40.523 40.800 0.014 0.000 1.456 505 D HN 0.007 nan 8.370 nan 0.000 0.528 506 Y N 1.179 121.501 120.300 0.038 0.000 2.352 506 Y HA -0.138 4.428 4.550 0.026 0.000 0.292 506 Y C 2.669 178.598 175.900 0.050 0.000 1.136 506 Y CA 1.494 59.572 58.100 -0.036 0.000 1.227 506 Y CB -0.079 38.219 38.460 -0.270 0.000 0.991 506 Y HN 0.475 nan 8.280 nan 0.000 0.545 507 S N 0.278 116.085 115.700 0.178 0.000 2.440 507 S HA -0.255 4.231 4.470 0.026 0.000 0.240 507 S C 1.824 176.455 174.600 0.051 0.000 1.014 507 S CA 1.400 59.677 58.200 0.128 0.000 0.980 507 S CB -0.615 62.635 63.200 0.084 0.000 0.775 507 S HN 0.561 nan 8.310 nan 0.000 0.499 508 E N -0.196 119.972 120.200 -0.053 0.000 2.482 508 E HA 0.234 4.600 4.350 0.026 0.000 0.196 508 E C 0.185 176.573 176.600 -0.353 0.000 1.047 508 E CA 0.189 56.442 56.400 -0.246 0.000 0.869 508 E CB -0.535 28.919 29.700 -0.410 0.000 0.836 508 E HN 0.891 nan 8.360 nan 0.000 0.520 509 Y N -0.498 119.809 120.300 0.010 0.000 2.446 509 Y HA 0.399 4.964 4.550 0.025 0.000 0.338 509 Y C 0.380 176.396 175.900 0.192 0.000 1.055 509 Y CA -1.221 56.914 58.100 0.058 0.000 1.101 509 Y CB 1.805 40.265 38.460 0.000 0.000 1.221 509 Y HN 0.047 nan 8.280 nan 0.000 0.460 510 E N 2.378 122.786 120.200 0.346 0.000 2.328 510 E HA -0.075 4.291 4.350 0.026 0.000 0.265 510 E C -0.977 175.834 176.600 0.353 0.000 1.057 510 E CA -0.280 56.282 56.400 0.270 0.000 0.916 510 E CB 0.419 30.223 29.700 0.173 0.000 0.993 510 E HN 0.509 nan 8.360 nan 0.000 0.446 511 D N 4.363 124.927 120.400 0.274 0.000 2.336 511 D HA 0.014 4.670 4.640 0.026 0.000 0.249 511 D C 0.343 176.630 176.300 -0.022 0.000 1.213 511 D CA -0.302 53.737 54.000 0.064 0.000 0.870 511 D CB 1.133 41.954 40.800 0.036 0.000 1.076 511 D HN 0.251 nan 8.370 nan 0.000 0.483 512 V N 1.210 121.083 119.914 -0.069 0.000 3.176 512 V HA 0.252 4.387 4.120 0.026 0.000 0.332 512 V C 0.618 176.645 176.094 -0.112 0.000 1.414 512 V CA -0.550 61.737 62.300 -0.023 0.000 1.133 512 V CB -0.569 31.322 31.823 0.114 0.000 1.088 512 V HN 0.384 nan 8.190 nan 0.000 0.473 513 T N 3.622 118.053 114.554 -0.205 0.000 2.822 513 T HA 0.012 4.378 4.350 0.026 0.000 0.288 513 T C 0.101 174.684 174.700 -0.194 0.000 0.991 513 T CA 1.022 62.995 62.100 -0.210 0.000 1.176 513 T CB -0.464 68.266 68.868 -0.230 0.000 0.951 513 T HN 0.793 nan 8.240 nan 0.000 0.526 514 N N 2.481 121.041 118.700 -0.234 0.000 2.442 514 N HA 0.124 4.880 4.740 0.026 0.000 0.274 514 N C -0.091 175.226 175.510 -0.323 0.000 1.002 514 N CA -0.762 52.066 53.050 -0.370 0.000 0.910 514 N CB 0.986 39.014 38.487 -0.765 0.000 1.244 514 N HN 0.396 nan 8.380 nan 0.000 0.492 515 D N 2.358 122.608 120.400 -0.250 0.000 2.348 515 D HA -0.026 4.630 4.640 0.026 0.000 0.248 515 D C -0.448 175.748 176.300 -0.174 0.000 1.142 515 D CA 0.764 54.660 54.000 -0.174 0.000 0.904 515 D CB 0.274 40.997 40.800 -0.128 0.000 0.901 515 D HN 0.580 nan 8.370 nan 0.000 0.523 516 D N -1.167 119.067 120.400 -0.276 0.000 2.540 516 D HA 0.053 4.708 4.640 0.026 0.000 0.229 516 D C 0.699 176.984 176.300 -0.024 0.000 1.250 516 D CA -0.209 53.677 54.000 -0.189 0.000 0.817 516 D CB 0.194 40.853 40.800 -0.235 0.000 1.060 516 D HN 0.381 nan 8.370 nan 0.000 0.508 517 Y N -0.075 120.157 120.300 -0.113 0.000 2.527 517 Y HA 0.455 5.022 4.550 0.028 0.000 0.247 517 Y C 0.628 176.455 175.900 -0.122 0.000 1.138 517 Y CA -0.564 57.451 58.100 -0.140 0.000 1.228 517 Y CB 1.381 39.704 38.460 -0.228 0.000 1.252 517 Y HN -0.106 nan 8.280 nan 0.000 0.531 518 A N 1.480 124.327 122.820 0.045 0.000 2.431 518 A HA 0.500 4.835 4.320 0.026 0.000 0.318 518 A C -0.820 176.769 177.584 0.008 0.000 1.330 518 A CA -0.431 51.615 52.037 0.015 0.000 0.804 518 A CB 0.217 19.212 19.000 -0.008 0.000 1.135 518 A HN 0.290 nan 8.150 nan 0.000 0.483 519 Q N 2.025 121.833 119.800 0.014 0.000 2.348 519 Q HA 0.458 4.813 4.340 0.026 0.000 0.265 519 Q C -0.863 175.141 176.000 0.006 0.000 0.998 519 Q CA -0.518 55.289 55.803 0.007 0.000 0.831 519 Q CB 2.184 30.926 28.738 0.007 0.000 1.251 519 Q HN 0.751 nan 8.270 nan 0.000 0.456 520 L N 2.333 123.559 121.223 0.004 0.000 2.628 520 L HA 0.034 4.390 4.340 0.026 0.000 0.274 520 L C 1.073 177.946 176.870 0.005 0.000 1.209 520 L CA 0.105 54.949 54.840 0.006 0.000 0.930 520 L CB -0.094 41.968 42.059 0.005 0.000 1.183 520 L HN 0.720 nan 8.230 nan 0.000 0.492 521 G N 2.297 111.101 108.800 0.006 0.000 2.634 521 G HA2 -0.024 3.952 3.960 0.026 0.000 0.255 521 G HA3 -0.024 3.952 3.960 0.026 0.000 0.255 521 G C 0.938 175.840 174.900 0.004 0.000 1.205 521 G CA -0.422 44.680 45.100 0.003 0.000 0.884 521 G HN 0.872 nan 8.290 nan 0.000 0.549 522 N N -0.498 118.203 118.700 0.002 0.000 2.515 522 N HA -0.073 4.682 4.740 0.026 0.000 0.185 522 N C 0.210 175.724 175.510 0.006 0.000 1.109 522 N CA 0.294 53.346 53.050 0.003 0.000 0.903 522 N CB 0.193 38.680 38.487 0.001 0.000 0.969 522 N HN 0.352 nan 8.380 nan 0.000 0.450 523 N N 1.244 119.949 118.700 0.008 0.000 2.790 523 N HA 0.098 4.853 4.740 0.026 0.000 0.256 523 N C -0.852 174.667 175.510 0.015 0.000 1.409 523 N CA -0.422 52.634 53.050 0.011 0.000 0.799 523 N CB -0.736 37.756 38.487 0.010 0.000 1.170 523 N HN 0.127 nan 8.380 nan 0.000 0.507 524 N N 1.892 120.603 118.700 0.017 0.000 2.701 524 N HA -0.247 4.509 4.740 0.026 0.000 0.252 524 N C -1.218 174.309 175.510 0.028 0.000 1.002 524 N CA 1.317 54.382 53.050 0.024 0.000 0.758 524 N CB -0.561 37.943 38.487 0.029 0.000 0.937 524 N HN 0.752 nan 8.380 nan 0.000 0.538 525 D N -1.778 118.636 120.400 0.022 0.000 2.744 525 D HA 0.629 5.285 4.640 0.026 0.000 0.304 525 D C -0.617 175.696 176.300 0.021 0.000 1.179 525 D CA -0.587 53.427 54.000 0.024 0.000 1.024 525 D CB 1.986 42.797 40.800 0.018 0.000 1.453 525 D HN -0.076 nan 8.370 nan 0.000 0.529 526 V N -0.092 119.835 119.914 0.022 0.000 3.000 526 V HA 0.388 4.523 4.120 0.026 0.000 0.300 526 V C -1.789 174.318 176.094 0.022 0.000 1.251 526 V CA -0.778 61.535 62.300 0.020 0.000 0.972 526 V CB 1.943 33.781 31.823 0.025 0.000 1.065 526 V HN 0.784 nan 8.190 nan 0.000 0.431 527 N N 5.471 124.181 118.700 0.017 0.000 2.372 527 N HA 0.545 5.301 4.740 0.026 0.000 0.291 527 N C -1.318 174.211 175.510 0.032 0.000 1.024 527 N CA -0.392 52.670 53.050 0.019 0.000 0.873 527 N CB 1.681 40.167 38.487 -0.001 0.000 1.206 527 N HN 0.683 nan 8.380 nan 0.000 0.486 528 I N 2.486 123.093 120.570 0.062 0.000 2.420 528 I HA 0.155 4.341 4.170 0.026 0.000 0.282 528 I C -0.009 176.162 176.117 0.090 0.000 1.019 528 I CA -0.842 60.503 61.300 0.075 0.000 1.130 528 I CB 1.103 39.198 38.000 0.159 0.000 1.262 528 I HN 0.487 nan 8.210 nan 0.000 0.454 529 N N 4.126 122.789 118.700 -0.062 0.000 2.513 529 N HA 0.235 4.990 4.740 0.026 0.000 0.268 529 N C -0.125 175.175 175.510 -0.350 0.000 1.180 529 N CA 0.483 53.441 53.050 -0.155 0.000 0.948 529 N CB 0.680 38.999 38.487 -0.280 0.000 1.083 529 N HN 0.383 nan 8.380 nan 0.000 0.455 530 F N 1.289 121.053 119.950 -0.310 0.000 2.834 530 F HA 0.369 4.910 4.527 0.024 0.000 0.332 530 F C 1.628 177.256 175.800 -0.287 0.000 1.056 530 F CA 0.640 58.431 58.000 -0.348 0.000 1.178 530 F CB -0.024 38.782 39.000 -0.323 0.000 1.037 530 F HN 0.736 nan 8.300 nan 0.000 0.580 531 G N 1.352 110.108 108.800 -0.072 0.000 2.574 531 G HA2 -0.333 3.643 3.960 0.026 0.000 0.286 531 G HA3 -0.333 3.643 3.960 0.026 0.000 0.286 531 G C -0.096 174.806 174.900 0.004 0.000 1.212 531 G CA -0.021 45.038 45.100 -0.069 0.000 0.979 531 G HN 0.368 nan 8.290 nan 0.000 0.557 532 N N 1.343 120.050 118.700 0.011 0.000 2.422 532 N HA 0.525 5.281 4.740 0.026 0.000 0.264 532 N C 0.298 175.864 175.510 0.093 0.000 1.063 532 N CA 0.314 53.392 53.050 0.047 0.000 0.959 532 N CB 0.869 39.378 38.487 0.037 0.000 1.087 532 N HN 0.743 nan 8.380 nan 0.000 0.483 533 I N -1.562 119.082 120.570 0.122 0.000 2.934 533 I HA 0.548 4.733 4.170 0.026 0.000 0.306 533 I C -1.003 175.214 176.117 0.165 0.000 1.110 533 I CA -0.764 60.659 61.300 0.205 0.000 1.019 533 I CB 2.570 40.753 38.000 0.306 0.000 1.227 533 I HN 0.312 nan 8.210 nan 0.000 0.434 534 D N 1.057 121.560 120.400 0.171 0.000 2.430 534 D HA 0.146 4.802 4.640 0.026 0.000 0.289 534 D C -0.508 175.833 176.300 0.070 0.000 1.215 534 D CA 0.058 54.124 54.000 0.111 0.000 0.838 534 D CB 1.089 41.942 40.800 0.088 0.000 1.290 534 D HN 0.478 nan 8.370 nan 0.000 0.521 535 S N 1.179 116.920 115.700 0.068 0.000 2.537 535 S HA 0.574 5.060 4.470 0.026 0.000 0.301 535 S C -2.615 171.890 174.600 -0.159 0.000 1.092 535 S CA -1.279 56.872 58.200 -0.082 0.000 1.048 535 S CB 2.082 65.175 63.200 -0.177 0.000 1.053 535 S HN -0.155 nan 8.310 nan 0.000 0.501 536 P HA 0.326 nan 4.420 nan 0.000 0.272 536 P C -1.339 175.777 177.300 -0.306 0.000 1.230 536 P CA -0.032 62.965 63.100 -0.173 0.000 0.788 536 P CB 0.249 31.825 31.700 -0.207 0.000 0.949 537 Y N 0.209 120.486 120.300 -0.038 0.000 2.457 537 Y HA 0.454 5.018 4.550 0.024 0.000 0.343 537 Y C 0.207 176.144 175.900 0.061 0.000 0.994 537 Y CA -0.665 57.483 58.100 0.080 0.000 1.031 537 Y CB 1.310 39.939 38.460 0.283 0.000 1.246 537 Y HN 0.146 nan 8.280 nan 0.000 0.449 538 I N 4.416 125.137 120.570 0.251 0.000 2.488 538 I HA 0.415 4.600 4.170 0.026 0.000 0.299 538 I C -0.539 175.814 176.117 0.393 0.000 0.984 538 I CA -0.558 60.897 61.300 0.259 0.000 1.250 538 I CB 1.219 39.305 38.000 0.142 0.000 1.389 538 I HN 0.450 nan 8.210 nan 0.000 0.488 539 I N 5.637 126.393 120.570 0.311 0.000 2.468 539 I HA 0.279 4.465 4.170 0.026 0.000 0.284 539 I C -0.380 175.855 176.117 0.197 0.000 1.038 539 I CA -0.630 60.821 61.300 0.252 0.000 1.083 539 I CB 1.536 39.653 38.000 0.195 0.000 1.223 539 I HN 0.482 nan 8.210 nan 0.000 0.443 540 K N 5.772 126.276 120.400 0.173 0.000 2.211 540 K HA 0.645 4.981 4.320 0.026 0.000 0.275 540 K C -1.243 175.394 176.600 0.063 0.000 1.024 540 K CA -0.441 55.900 56.287 0.089 0.000 0.887 540 K CB 1.506 33.964 32.500 -0.069 0.000 1.084 540 K HN 0.345 nan 8.250 nan 0.000 0.463 541 V N 6.520 126.480 119.914 0.078 0.000 2.487 541 V HA 0.394 4.530 4.120 0.026 0.000 0.298 541 V C -0.390 175.752 176.094 0.080 0.000 1.028 541 V CA -0.784 61.562 62.300 0.076 0.000 0.860 541 V CB 1.580 33.460 31.823 0.095 0.000 0.991 541 V HN 0.679 nan 8.190 nan 0.000 0.427 542 I N 5.027 125.630 120.570 0.055 0.000 2.359 542 I HA 0.483 4.668 4.170 0.026 0.000 0.284 542 I C 0.340 176.491 176.117 0.056 0.000 1.018 542 I CA 0.057 61.387 61.300 0.050 0.000 1.173 542 I CB 1.378 39.393 38.000 0.025 0.000 1.326 542 I HN 0.716 nan 8.210 nan 0.000 0.462 543 S N 5.666 121.414 115.700 0.081 0.000 2.715 543 S HA 0.794 5.280 4.470 0.026 0.000 0.307 543 S C -0.704 173.952 174.600 0.095 0.000 1.119 543 S CA -0.945 57.307 58.200 0.088 0.000 0.937 543 S CB 2.396 65.668 63.200 0.120 0.000 1.150 543 S HN 0.459 nan 8.310 nan 0.000 0.521 544 K N -0.275 120.177 120.400 0.086 0.000 2.328 544 K HA 0.522 4.858 4.320 0.026 0.000 0.246 544 K C -1.325 175.342 176.600 0.112 0.000 0.955 544 K CA -0.756 55.570 56.287 0.065 0.000 0.817 544 K CB 0.399 32.891 32.500 -0.013 0.000 1.208 544 K HN 0.873 nan 8.250 nan 0.000 0.432 545 Y N -1.873 118.470 120.300 0.073 0.000 2.567 545 Y HA 0.492 5.057 4.550 0.026 0.000 0.333 545 Y C -0.151 175.767 175.900 0.030 0.000 1.106 545 Y CA -1.486 56.651 58.100 0.062 0.000 1.157 545 Y CB 0.654 39.161 38.460 0.079 0.000 1.277 545 Y HN 0.564 nan 8.280 nan 0.000 0.490 546 D N 2.651 123.108 120.400 0.096 0.000 2.382 546 D HA 0.116 4.772 4.640 0.026 0.000 0.259 546 D C -1.760 174.472 176.300 -0.114 0.000 1.224 546 D CA -1.626 52.352 54.000 -0.037 0.000 0.894 546 D CB 1.340 42.149 40.800 0.014 0.000 1.127 546 D HN 0.396 nan 8.370 nan 0.000 0.487 547 P HA -0.192 nan 4.420 nan 0.000 0.214 547 P C 0.613 177.783 177.300 -0.217 0.000 1.169 547 P CA 1.594 64.333 63.100 -0.600 0.000 0.908 547 P CB -0.007 31.184 31.700 -0.847 0.000 0.791 548 N N -0.638 117.967 118.700 -0.159 0.000 2.493 548 N HA -0.166 4.590 4.740 0.026 0.000 0.191 548 N C 0.300 175.782 175.510 -0.048 0.000 1.041 548 N CA 0.356 53.356 53.050 -0.084 0.000 0.904 548 N CB -0.683 37.766 38.487 -0.064 0.000 0.948 548 N HN 0.266 nan 8.380 nan 0.000 0.446 549 K N 2.322 122.717 120.400 -0.009 0.000 2.160 549 K HA -0.078 4.257 4.320 0.026 0.000 0.263 549 K C 0.595 177.143 176.600 -0.088 0.000 1.120 549 K CA -0.023 56.270 56.287 0.011 0.000 1.115 549 K CB 0.217 32.798 32.500 0.134 0.000 0.971 549 K HN 0.321 nan 8.250 nan 0.000 0.400 550 D N 1.415 121.763 120.400 -0.086 0.000 2.133 550 D HA -0.223 4.433 4.640 0.026 0.000 0.195 550 D C 0.394 176.575 176.300 -0.198 0.000 0.997 550 D CA 1.251 55.178 54.000 -0.121 0.000 0.840 550 D CB 0.015 40.778 40.800 -0.062 0.000 0.947 550 D HN 0.345 nan 8.370 nan 0.000 0.452 551 D N -1.216 119.114 120.400 -0.117 0.000 2.304 551 D HA 0.029 4.684 4.640 0.026 0.000 0.247 551 D C -0.015 176.228 176.300 -0.095 0.000 1.089 551 D CA -0.393 53.571 54.000 -0.060 0.000 0.910 551 D CB 0.889 41.695 40.800 0.009 0.000 1.199 551 D HN -0.011 nan 8.370 nan 0.000 0.426 552 Y N -0.118 120.283 120.300 0.168 0.000 2.558 552 Y HA -0.012 4.553 4.550 0.026 0.000 0.273 552 Y C 2.294 178.156 175.900 -0.063 0.000 1.100 552 Y CA 0.471 58.618 58.100 0.079 0.000 1.276 552 Y CB -0.098 38.575 38.460 0.356 0.000 1.196 552 Y HN 0.367 nan 8.280 nan 0.000 0.527 553 T N -1.888 112.692 114.554 0.044 0.000 3.308 553 T HA -0.048 4.318 4.350 0.026 0.000 0.255 553 T C 1.157 175.857 174.700 0.000 0.000 1.162 553 T CA 1.165 63.229 62.100 -0.060 0.000 1.031 553 T CB -0.807 67.983 68.868 -0.130 0.000 0.973 553 T HN 0.382 nan 8.240 nan 0.000 0.544 554 T N -0.753 113.819 114.554 0.031 0.000 3.129 554 T HA 0.443 4.809 4.350 0.026 0.000 0.267 554 T C 0.301 175.035 174.700 0.057 0.000 1.018 554 T CA -0.585 61.537 62.100 0.037 0.000 0.903 554 T CB -0.416 68.472 68.868 0.034 0.000 1.067 554 T HN 0.425 nan 8.240 nan 0.000 0.549 555 I N 2.072 122.678 120.570 0.059 0.000 2.312 555 I HA 0.473 4.658 4.170 0.026 0.000 0.290 555 I C -0.337 175.896 176.117 0.193 0.000 1.008 555 I CA -0.604 60.749 61.300 0.088 0.000 1.226 555 I CB 1.373 39.334 38.000 -0.064 0.000 1.371 555 I HN 0.212 nan 8.210 nan 0.000 0.468 556 Q N 6.464 126.380 119.800 0.194 0.000 2.280 556 Q HA 0.341 4.697 4.340 0.026 0.000 0.259 556 Q C -1.639 174.432 176.000 0.119 0.000 0.964 556 Q CA -0.684 55.209 55.803 0.150 0.000 0.844 556 Q CB 2.505 31.278 28.738 0.059 0.000 1.334 556 Q HN 0.666 nan 8.270 nan 0.000 0.423 557 Q N 1.682 121.514 119.800 0.054 0.000 2.312 557 Q HA 0.560 4.916 4.340 0.026 0.000 0.263 557 Q C -1.369 174.599 176.000 -0.054 0.000 0.995 557 Q CA -0.361 55.462 55.803 0.033 0.000 0.853 557 Q CB 2.184 30.986 28.738 0.106 0.000 1.300 557 Q HN 0.601 nan 8.270 nan 0.000 0.448 558 T N 2.447 116.994 114.554 -0.012 0.000 2.797 558 T HA 0.523 4.889 4.350 0.026 0.000 0.279 558 T C -0.986 173.715 174.700 0.001 0.000 0.991 558 T CA -0.505 61.585 62.100 -0.016 0.000 0.979 558 T CB 1.229 70.094 68.868 -0.006 0.000 0.943 558 T HN 0.368 nan 8.240 nan 0.000 0.444 559 V N 3.320 123.238 119.914 0.007 0.000 2.495 559 V HA 0.630 4.766 4.120 0.026 0.000 0.298 559 V C -0.056 176.054 176.094 0.026 0.000 1.031 559 V CA -0.706 61.604 62.300 0.016 0.000 0.871 559 V CB 1.985 33.813 31.823 0.008 0.000 0.988 559 V HN 0.994 nan 8.190 nan 0.000 0.432 560 T N 5.787 120.350 114.554 0.016 0.000 2.906 560 T HA 0.439 4.805 4.350 0.026 0.000 0.302 560 T C -0.476 174.225 174.700 0.002 0.000 1.002 560 T CA -0.272 61.839 62.100 0.018 0.000 0.988 560 T CB 1.161 70.042 68.868 0.021 0.000 0.972 560 T HN 0.686 nan 8.240 nan 0.000 0.447 561 M N 4.070 123.667 119.600 -0.004 0.000 2.157 561 M HA 0.460 4.955 4.480 0.026 0.000 0.354 561 M C -0.514 175.790 176.300 0.007 0.000 1.170 561 M CA -0.397 54.885 55.300 -0.031 0.000 1.060 561 M CB 1.039 33.599 32.600 -0.066 0.000 1.615 561 M HN 0.646 nan 8.290 nan 0.000 0.460 562 Q N 4.036 123.836 119.800 0.000 0.000 2.365 562 Q HA 0.680 5.036 4.340 0.026 0.000 0.269 562 Q C -1.559 174.466 176.000 0.042 0.000 1.061 562 Q CA -0.599 55.229 55.803 0.042 0.000 0.816 562 Q CB 2.188 30.913 28.738 -0.023 0.000 1.325 562 Q HN 0.847 nan 8.270 nan 0.000 0.446 563 T N -0.589 114.031 114.554 0.109 0.000 2.883 563 T HA 0.557 4.923 4.350 0.026 0.000 0.296 563 T C -0.613 174.186 174.700 0.165 0.000 1.117 563 T CA -0.681 61.478 62.100 0.098 0.000 1.006 563 T CB 1.800 70.716 68.868 0.081 0.000 1.191 563 T HN 0.421 nan 8.240 nan 0.000 0.508 564 T N 1.862 116.494 114.554 0.129 0.000 2.794 564 T HA 0.496 4.862 4.350 0.026 0.000 0.280 564 T C 1.077 175.838 174.700 0.102 0.000 0.987 564 T CA -0.533 61.657 62.100 0.151 0.000 0.993 564 T CB 0.783 69.725 68.868 0.122 0.000 0.939 564 T HN 0.703 nan 8.240 nan 0.000 0.449 565 I N 1.032 121.656 120.570 0.090 0.000 3.939 565 I HA 0.371 4.557 4.170 0.026 0.000 0.313 565 I C 0.603 176.763 176.117 0.072 0.000 1.274 565 I CA 0.188 61.525 61.300 0.062 0.000 1.301 565 I CB -0.012 38.008 38.000 0.034 0.000 1.105 565 I HN 0.471 nan 8.210 nan 0.000 0.427 566 N N 2.241 120.994 118.700 0.087 0.000 2.696 566 N HA 0.081 4.837 4.740 0.026 0.000 0.246 566 N C 0.999 176.605 175.510 0.161 0.000 1.057 566 N CA -0.132 52.994 53.050 0.127 0.000 0.867 566 N CB 0.796 39.334 38.487 0.086 0.000 1.141 566 N HN 0.197 nan 8.380 nan 0.000 0.517 567 E N 2.863 123.163 120.200 0.166 0.000 2.070 567 E HA -0.274 4.092 4.350 0.026 0.000 0.197 567 E C 0.542 177.165 176.600 0.038 0.000 1.004 567 E CA 1.707 58.141 56.400 0.056 0.000 0.805 567 E CB -0.708 28.957 29.700 -0.058 0.000 0.744 567 E HN 0.659 nan 8.360 nan 0.000 0.451 568 Y N 2.324 122.635 120.300 0.019 0.000 2.070 568 Y HA -0.174 4.380 4.550 0.006 0.000 0.280 568 Y C 3.090 179.002 175.900 0.021 0.000 1.148 568 Y CA 2.012 60.122 58.100 0.016 0.000 1.125 568 Y CB -1.387 37.079 38.460 0.010 0.000 0.975 568 Y HN 0.319 nan 8.280 nan 0.000 0.492 569 T N -3.248 111.436 114.554 0.217 0.000 3.085 569 T HA 0.205 4.571 4.350 0.026 0.000 0.263 569 T C 1.832 176.598 174.700 0.110 0.000 1.127 569 T CA 0.653 62.827 62.100 0.122 0.000 1.103 569 T CB -0.703 68.212 68.868 0.079 0.000 0.921 569 T HN 0.633 nan 8.240 nan 0.000 0.510 570 G N 1.431 110.303 108.800 0.120 0.000 2.168 570 G HA2 -0.309 3.667 3.960 0.026 0.000 0.257 570 G HA3 -0.309 3.667 3.960 0.026 0.000 0.257 570 G C -0.176 174.836 174.900 0.186 0.000 0.997 570 G CA 0.335 45.514 45.100 0.131 0.000 0.708 570 G HN 0.824 nan 8.290 nan 0.000 0.520 571 E N 0.393 120.661 120.200 0.114 0.000 2.383 571 E HA 0.398 4.764 4.350 0.026 0.000 0.257 571 E C 0.721 177.349 176.600 0.047 0.000 1.079 571 E CA -0.540 55.874 56.400 0.023 0.000 0.934 571 E CB -0.149 29.531 29.700 -0.033 0.000 0.978 571 E HN 0.494 nan 8.360 nan 0.000 0.462 572 F N 3.202 123.163 119.950 0.019 0.000 2.457 572 F HA 0.708 5.249 4.527 0.023 0.000 0.330 572 F C -0.182 175.627 175.800 0.016 0.000 1.069 572 F CA -1.181 56.829 58.000 0.017 0.000 1.009 572 F CB 0.884 39.892 39.000 0.014 0.000 1.276 572 F HN 0.098 nan 8.300 nan 0.000 0.492 573 R N 0.196 120.822 120.500 0.210 0.000 2.867 573 R HA 0.679 5.035 4.340 0.026 0.000 0.268 573 R C -0.915 175.520 176.300 0.225 0.000 1.014 573 R CA -0.533 55.638 56.100 0.119 0.000 0.946 573 R CB 1.913 32.251 30.300 0.063 0.000 1.208 573 R HN 1.056 nan 8.270 nan 0.000 0.477 574 T N -2.515 112.133 114.554 0.158 0.000 2.843 574 T HA 0.862 5.228 4.350 0.026 0.000 0.302 574 T C -1.203 173.551 174.700 0.089 0.000 1.232 574 T CA -0.713 61.469 62.100 0.136 0.000 1.009 574 T CB 2.288 71.251 68.868 0.158 0.000 1.254 574 T HN 0.634 nan 8.240 nan 0.000 0.504 575 A N 0.917 123.781 122.820 0.073 0.000 2.556 575 A HA 0.929 5.265 4.320 0.026 0.000 0.294 575 A C -0.462 177.163 177.584 0.069 0.000 1.091 575 A CA -0.806 51.273 52.037 0.070 0.000 0.704 575 A CB 1.745 20.787 19.000 0.071 0.000 1.300 575 A HN 1.055 nan 8.150 nan 0.000 0.406 576 S N -1.048 114.702 115.700 0.084 0.000 2.704 576 S HA 0.908 5.394 4.470 0.026 0.000 0.296 576 S C -1.740 172.966 174.600 0.177 0.000 1.138 576 S CA -0.396 57.856 58.200 0.086 0.000 0.875 576 S CB 1.495 64.715 63.200 0.034 0.000 1.151 576 S HN 0.791 nan 8.310 nan 0.000 0.500 577 Y N 0.763 121.028 120.300 -0.059 0.000 2.457 577 Y HA 0.332 4.898 4.550 0.026 0.000 0.322 577 Y C -1.903 173.930 175.900 -0.111 0.000 1.218 577 Y CA -0.703 57.345 58.100 -0.087 0.000 1.116 577 Y CB 1.364 39.762 38.460 -0.104 0.000 1.335 577 Y HN 0.941 nan 8.280 nan 0.000 0.452 578 D N 1.925 122.252 120.400 -0.120 0.000 2.570 578 D HA 0.566 5.221 4.640 0.026 0.000 0.244 578 D C -1.669 174.509 176.300 -0.202 0.000 1.178 578 D CA -0.820 53.101 54.000 -0.132 0.000 0.881 578 D CB 1.798 42.525 40.800 -0.122 0.000 1.453 578 D HN 0.300 nan 8.370 nan 0.000 0.447 579 N N -0.868 117.646 118.700 -0.311 0.000 2.321 579 N HA 0.599 5.355 4.740 0.026 0.000 0.290 579 N C -1.378 173.959 175.510 -0.288 0.000 1.212 579 N CA -0.619 52.184 53.050 -0.410 0.000 0.767 579 N CB 2.294 40.263 38.487 -0.863 0.000 1.494 579 N HN 0.518 nan 8.380 nan 0.000 0.479 580 T N 1.170 115.676 114.554 -0.079 0.000 3.031 580 T HA 0.329 4.695 4.350 0.026 0.000 0.305 580 T C 0.279 175.097 174.700 0.197 0.000 0.985 580 T CA -0.518 61.639 62.100 0.095 0.000 1.008 580 T CB 1.090 69.968 68.868 0.017 0.000 1.005 580 T HN 0.251 nan 8.240 nan 0.000 0.444 581 I N 3.152 123.902 120.570 0.300 0.000 2.775 581 I HA 0.362 4.548 4.170 0.026 0.000 0.290 581 I C 0.694 176.787 176.117 -0.039 0.000 1.203 581 I CA 0.295 61.660 61.300 0.108 0.000 1.433 581 I CB 0.002 37.942 38.000 -0.101 0.000 1.354 581 I HN 0.795 nan 8.210 nan 0.000 0.579 582 A N 7.302 130.070 122.820 -0.087 0.000 2.486 582 A HA 0.808 5.144 4.320 0.026 0.000 0.300 582 A C -0.800 176.694 177.584 -0.150 0.000 1.048 582 A CA -0.513 51.392 52.037 -0.218 0.000 0.696 582 A CB 1.668 20.625 19.000 -0.072 0.000 1.278 582 A HN 0.532 nan 8.150 nan 0.000 0.405 583 F N -0.034 119.948 119.950 0.054 0.000 2.953 583 F HA 0.943 5.486 4.527 0.026 0.000 0.360 583 F C 0.068 175.954 175.800 0.144 0.000 1.249 583 F CA -1.254 56.770 58.000 0.040 0.000 1.063 583 F CB 0.696 39.683 39.000 -0.022 0.000 1.500 583 F HN 1.219 nan 8.300 nan 0.000 0.517 584 S N -0.885 115.215 115.700 0.667 0.000 2.622 584 S HA 0.599 5.085 4.470 0.026 0.000 0.275 584 S C -1.326 173.411 174.600 0.228 0.000 1.112 584 S CA -0.291 58.169 58.200 0.434 0.000 0.837 584 S CB 0.838 64.231 63.200 0.322 0.000 1.082 584 S HN 1.493 nan 8.310 nan 0.000 0.456 585 T N -0.571 114.061 114.554 0.129 0.000 2.893 585 T HA 0.798 5.164 4.350 0.026 0.000 0.293 585 T C -0.243 174.486 174.700 0.049 0.000 1.027 585 T CA -0.622 61.508 62.100 0.050 0.000 0.988 585 T CB 1.563 70.420 68.868 -0.019 0.000 1.043 585 T HN 0.730 nan 8.240 nan 0.000 0.461 586 S N 1.769 117.492 115.700 0.039 0.000 2.652 586 S HA 0.861 5.347 4.470 0.026 0.000 0.270 586 S C 0.031 174.651 174.600 0.032 0.000 1.243 586 S CA -0.759 57.463 58.200 0.035 0.000 0.999 586 S CB 0.948 64.171 63.200 0.039 0.000 0.973 586 S HN 1.243 nan 8.310 nan 0.000 0.544 587 S N -0.403 115.318 115.700 0.035 0.000 2.588 587 S HA 0.810 5.296 4.470 0.026 0.000 0.269 587 S C -0.797 173.828 174.600 0.041 0.000 1.157 587 S CA -0.894 57.329 58.200 0.039 0.000 0.824 587 S CB 1.451 64.671 63.200 0.033 0.000 1.126 587 S HN 1.025 nan 8.310 nan 0.000 0.464 588 G N 0.736 109.561 108.800 0.041 0.000 2.719 588 G HA2 0.617 4.593 3.960 0.026 0.000 0.298 588 G HA3 0.617 4.593 3.960 0.026 0.000 0.298 588 G C -1.564 173.334 174.900 -0.003 0.000 1.433 588 G CA -0.663 44.448 45.100 0.018 0.000 1.034 588 G HN 0.575 nan 8.290 nan 0.000 0.517 589 Q N 0.226 120.019 119.800 -0.011 0.000 2.399 589 Q HA 0.798 5.154 4.340 0.026 0.000 0.276 589 Q C -0.178 175.765 176.000 -0.094 0.000 1.098 589 Q CA -0.895 54.882 55.803 -0.043 0.000 0.827 589 Q CB 2.827 31.551 28.738 -0.023 0.000 1.386 589 Q HN 0.782 nan 8.270 nan 0.000 0.443 590 G N 0.040 108.769 108.800 -0.119 0.000 2.866 590 G HA2 0.693 4.669 3.960 0.026 0.000 0.289 590 G HA3 0.693 4.669 3.960 0.026 0.000 0.289 590 G C -1.588 173.259 174.900 -0.087 0.000 1.396 590 G CA -0.610 44.403 45.100 -0.145 0.000 0.848 590 G HN 0.633 nan 8.290 nan 0.000 0.515 591 Q N -1.944 117.837 119.800 -0.033 0.000 2.849 591 Q HA 0.578 4.934 4.340 0.026 0.000 0.267 591 Q C -0.833 175.223 176.000 0.092 0.000 0.957 591 Q CA -0.669 55.156 55.803 0.036 0.000 0.856 591 Q CB 0.866 29.602 28.738 -0.002 0.000 1.740 591 Q HN 1.662 nan 8.270 nan 0.000 0.441 592 G N 0.532 109.382 108.800 0.082 0.000 2.663 592 G HA2 0.680 4.655 3.960 0.026 0.000 0.299 592 G HA3 0.680 4.655 3.960 0.026 0.000 0.299 592 G C -1.877 173.102 174.900 0.131 0.000 1.372 592 G CA -0.485 44.672 45.100 0.096 0.000 0.781 592 G HN 0.582 nan 8.290 nan 0.000 0.491 593 D N -0.303 120.196 120.400 0.165 0.000 2.671 593 D HA 0.418 5.074 4.640 0.026 0.000 0.232 593 D C -0.628 175.715 176.300 0.072 0.000 1.114 593 D CA -0.460 53.610 54.000 0.117 0.000 0.858 593 D CB 2.377 43.206 40.800 0.048 0.000 1.544 593 D HN 0.130 nan 8.370 nan 0.000 0.471 594 L N 1.689 122.922 121.223 0.016 0.000 2.530 594 L HA 0.112 4.468 4.340 0.026 0.000 0.273 594 L C 0.647 177.467 176.870 -0.083 0.000 1.141 594 L CA -0.249 54.531 54.840 -0.101 0.000 0.905 594 L CB -0.749 41.270 42.059 -0.068 0.000 1.202 594 L HN 0.407 nan 8.230 nan 0.000 0.473 595 c N 0.000 118.530 118.600 -0.117 0.000 2.653 595 c HA 0.000 4.586 4.570 0.026 0.000 0.325 595 c CA 0.000 56.281 56.329 -0.079 0.000 1.963 595 c CB 0.000 42.456 42.510 -0.089 0.000 2.134 595 c HN 0.000 nan 8.230 nan 0.000 0.568