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 1r19_1_D DATA FIRST_RESID 277 DATA SEQUENCE SNVNHLIKVT DQSITEGYDD SDGIIKAHDA ENLIYDVTFE VDDKVKSGDT DATA SEQUENCE MTVNIDKNTV PSDLTDSXXI PKIKDXXXEI IATGTYDNTN KQITYTXTDY DATA SEQUENCE VDXXXNIKAH LKLTSYIDKS KVPNNNTKLD VEYKTALSSV NKTITVEYQK DATA SEQUENCE PNENRTANLQ SMFTNIDTKN HTVEQTIYIN PLRYSAKETN VNISGNGDEG DATA SEQUENCE STIIDDSTII KVYKVGDNQN LPDSNRIYDY SEYEDVTNDD YAQLGNNNDV DATA SEQUENCE NINFGNIDSP YIIKVISKXX XXXXXXTTIQ QTVTMQTTIN EXTGEFRTAS DATA SEQUENCE YDNTIAFSTS 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 277 S HA 0.000 nan 4.470 nan 0.000 0.327 277 S C 0.000 174.613 174.600 0.022 0.000 1.055 277 S CA 0.000 58.211 58.200 0.018 0.000 1.107 277 S CB 0.000 63.210 63.200 0.016 0.000 0.593 278 N N 0.318 119.017 118.700 -0.001 0.000 2.472 278 N HA 0.596 5.337 4.740 0.000 0.000 0.277 278 N C -0.027 175.497 175.510 0.022 0.000 1.081 278 N CA 0.706 53.752 53.050 -0.006 0.000 0.973 278 N CB 1.046 39.504 38.487 -0.049 0.000 1.105 278 N HN 1.483 nan 8.380 nan 0.000 0.470 279 V N 2.589 122.566 119.914 0.105 0.000 3.166 279 V HA 0.184 4.304 4.120 0.000 0.000 0.332 279 V C 1.298 177.598 176.094 0.344 0.000 1.434 279 V CA -0.202 62.282 62.300 0.307 0.000 1.121 279 V CB -0.924 31.009 31.823 0.183 0.000 1.062 279 V HN 0.747 nan 8.190 nan 0.000 0.489 280 N N 0.927 119.725 118.700 0.163 0.000 2.133 280 N HA -0.303 4.438 4.740 0.000 0.000 0.193 280 N C 1.629 177.236 175.510 0.162 0.000 1.012 280 N CA 2.033 55.139 53.050 0.093 0.000 0.871 280 N CB -0.291 38.215 38.487 0.030 0.000 1.011 280 N HN 1.008 nan 8.380 nan 0.000 0.435 281 H N -0.734 118.328 119.070 -0.014 0.000 2.545 281 H HA 0.056 4.612 4.556 0.000 0.000 0.282 281 H C 1.342 176.669 175.328 -0.001 0.000 1.020 281 H CA 0.376 56.420 56.048 -0.006 0.000 1.243 281 H CB -0.026 29.735 29.762 -0.002 0.000 1.377 281 H HN 0.233 nan 8.280 nan 0.000 0.581 282 L N 1.507 122.645 121.223 -0.143 0.000 2.667 282 L HA 0.324 4.665 4.340 0.000 0.000 0.232 282 L C 0.668 177.506 176.870 -0.053 0.000 1.138 282 L CA -0.326 54.390 54.840 -0.206 0.000 0.921 282 L CB 0.585 42.488 42.059 -0.261 0.000 1.180 282 L HN 0.346 nan 8.230 nan 0.000 0.487 283 I N -0.217 120.344 120.570 -0.015 0.000 2.336 283 I HA 0.733 4.903 4.170 0.000 0.000 0.292 283 I C 0.450 176.584 176.117 0.029 0.000 0.991 283 I CA -0.546 60.750 61.300 -0.007 0.000 1.227 283 I CB 0.585 38.517 38.000 -0.115 0.000 1.366 283 I HN 0.123 nan 8.210 nan 0.000 0.466 284 K N 5.492 125.943 120.400 0.085 0.000 2.389 284 K HA 0.890 5.210 4.320 0.000 0.000 0.261 284 K C -0.453 176.228 176.600 0.134 0.000 1.014 284 K CA 0.141 56.477 56.287 0.083 0.000 0.920 284 K CB 0.550 33.084 32.500 0.057 0.000 1.149 284 K HN 2.446 nan 8.250 nan 0.000 0.444 285 V N 0.773 120.756 119.914 0.116 0.000 2.881 285 V HA 0.783 4.903 4.120 0.000 0.000 0.303 285 V C 1.193 177.336 176.094 0.082 0.000 1.070 285 V CA 0.997 63.380 62.300 0.137 0.000 1.074 285 V CB 1.052 32.944 31.823 0.115 0.000 1.012 285 V HN 1.196 nan 8.190 nan 0.000 0.482 286 T N 0.601 115.192 114.554 0.061 0.000 3.186 286 T HA 0.601 4.951 4.350 0.000 0.000 0.292 286 T C 0.292 174.994 174.700 0.005 0.000 0.915 286 T CA 1.535 63.648 62.100 0.023 0.000 0.902 286 T CB -0.274 68.597 68.868 0.005 0.000 1.192 286 T HN 2.018 nan 8.240 nan 0.000 0.563 287 D N -0.228 120.175 120.400 0.005 0.000 2.301 287 D HA 0.692 5.332 4.640 0.000 0.000 0.187 287 D C -0.699 175.581 176.300 -0.033 0.000 1.264 287 D CA 0.422 54.412 54.000 -0.017 0.000 0.849 287 D CB -0.510 40.264 40.800 -0.043 0.000 1.828 287 D HN 0.859 nan 8.370 nan 0.000 0.526 288 Q N -0.711 119.082 119.800 -0.012 0.000 2.433 288 Q HA 1.012 5.352 4.340 0.000 0.000 0.279 288 Q C 0.139 176.134 176.000 -0.008 0.000 1.105 288 Q CA -0.331 55.460 55.803 -0.020 0.000 0.815 288 Q CB 1.927 30.736 28.738 0.119 0.000 1.403 288 Q HN 2.275 nan 8.270 nan 0.000 0.435 289 S N -0.863 114.832 115.700 -0.010 0.000 2.578 289 S HA 0.643 5.113 4.470 0.000 0.000 0.285 289 S C -1.352 173.258 174.600 0.017 0.000 1.126 289 S CA -0.541 57.662 58.200 0.005 0.000 0.878 289 S CB 0.167 63.341 63.200 -0.043 0.000 1.091 289 S HN 1.036 nan 8.310 nan 0.000 0.450 290 I N 2.553 123.113 120.570 -0.017 0.000 2.371 290 I HA 0.382 4.552 4.170 0.000 0.000 0.282 290 I C -0.345 175.719 176.117 -0.089 0.000 1.031 290 I CA -0.276 60.956 61.300 -0.112 0.000 1.180 290 I CB 1.543 39.478 38.000 -0.108 0.000 1.336 290 I HN 0.652 nan 8.210 nan 0.000 0.467 291 T N 4.706 119.199 114.554 -0.102 0.000 2.824 291 T HA 0.306 4.657 4.350 0.000 0.000 0.280 291 T C -0.090 174.564 174.700 -0.076 0.000 0.995 291 T CA -0.687 61.371 62.100 -0.069 0.000 1.009 291 T CB 1.443 70.279 68.868 -0.053 0.000 0.955 291 T HN 0.433 nan 8.240 nan 0.000 0.452 292 E N 1.234 121.403 120.200 -0.052 0.000 2.338 292 E HA 0.270 4.621 4.350 0.000 0.000 0.272 292 E C 1.282 177.853 176.600 -0.050 0.000 1.029 292 E CA -0.407 55.956 56.400 -0.062 0.000 0.872 292 E CB 0.969 30.648 29.700 -0.035 0.000 1.015 292 E HN 0.834 nan 8.360 nan 0.000 0.417 293 G N 3.126 111.850 108.800 -0.126 0.000 2.450 293 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 293 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 293 G C 0.176 175.196 174.900 0.199 0.000 1.130 293 G CA 0.701 45.746 45.100 -0.091 0.000 0.760 293 G HN 0.494 nan 8.290 nan 0.000 0.557 294 Y N 0.276 120.585 120.300 0.016 0.000 2.409 294 Y HA 0.252 4.802 4.550 0.000 0.000 0.339 294 Y C 0.287 176.194 175.900 0.011 0.000 1.033 294 Y CA -1.149 56.963 58.100 0.019 0.000 1.094 294 Y CB 1.871 40.348 38.460 0.028 0.000 1.210 294 Y HN 0.132 nan 8.280 nan 0.000 0.456 295 D N 0.287 120.795 120.400 0.180 0.000 2.358 295 D HA -0.053 4.587 4.640 0.000 0.000 0.224 295 D C -0.011 176.330 176.300 0.069 0.000 1.123 295 D CA 0.130 54.186 54.000 0.093 0.000 0.833 295 D CB -0.041 40.795 40.800 0.059 0.000 0.946 295 D HN 0.692 nan 8.370 nan 0.000 0.505 296 D N -0.116 120.338 120.400 0.090 0.000 2.740 296 D HA 0.027 4.667 4.640 0.000 0.000 0.301 296 D C -0.370 175.975 176.300 0.075 0.000 1.408 296 D CA -0.595 53.441 54.000 0.060 0.000 0.808 296 D CB -0.309 40.510 40.800 0.032 0.000 1.128 296 D HN 0.035 nan 8.370 nan 0.000 0.465 297 S N -0.444 115.307 115.700 0.086 0.000 2.777 297 S HA 0.228 4.698 4.470 0.000 0.000 0.140 297 S C -1.552 173.077 174.600 0.049 0.000 1.233 297 S CA -0.781 57.463 58.200 0.073 0.000 1.157 297 S CB 0.144 63.409 63.200 0.108 0.000 1.600 297 S HN -0.115 nan 8.310 nan 0.000 0.432 298 D N 1.492 121.912 120.400 0.034 0.000 2.280 298 D HA 0.648 5.288 4.640 0.000 0.000 0.243 298 D C 1.335 177.641 176.300 0.011 0.000 1.129 298 D CA 1.193 55.205 54.000 0.020 0.000 0.848 298 D CB 1.162 41.973 40.800 0.019 0.000 1.107 298 D HN 0.905 nan 8.370 nan 0.000 0.471 299 G N 2.015 110.817 108.800 0.003 0.000 2.232 299 G HA2 -0.210 3.751 3.960 0.000 0.000 0.226 299 G HA3 -0.210 3.751 3.960 0.000 0.000 0.226 299 G C 0.243 175.136 174.900 -0.012 0.000 0.996 299 G CA -0.398 44.701 45.100 -0.003 0.000 0.626 299 G HN 0.490 nan 8.290 nan 0.000 0.509 300 I N 1.864 122.427 120.570 -0.011 0.000 2.498 300 I HA 0.455 4.625 4.170 0.000 0.000 0.290 300 I C -0.333 175.764 176.117 -0.033 0.000 1.032 300 I CA -1.124 60.161 61.300 -0.025 0.000 1.073 300 I CB 1.942 39.934 38.000 -0.013 0.000 1.251 300 I HN -0.142 nan 8.210 nan 0.000 0.426 301 I N 5.623 126.154 120.570 -0.065 0.000 2.307 301 I HA 0.129 4.299 4.170 0.000 0.000 0.287 301 I C 0.827 176.888 176.117 -0.093 0.000 1.054 301 I CA -0.421 60.828 61.300 -0.085 0.000 1.218 301 I CB 1.011 38.953 38.000 -0.096 0.000 1.398 301 I HN 0.674 nan 8.210 nan 0.000 0.475 302 K N 5.152 125.525 120.400 -0.044 0.000 2.054 302 K HA 0.424 4.744 4.320 0.000 0.000 0.242 302 K C 1.203 177.804 176.600 0.002 0.000 1.157 302 K CA 0.427 56.719 56.287 0.007 0.000 1.079 302 K CB -0.288 32.275 32.500 0.106 0.000 1.331 302 K HN 0.784 nan 8.250 nan 0.000 0.317 303 A N 0.732 123.510 122.820 -0.070 0.000 2.019 303 A HA -0.127 4.193 4.320 0.000 0.000 0.219 303 A C 1.785 179.415 177.584 0.077 0.000 1.164 303 A CA 1.406 53.424 52.037 -0.033 0.000 0.644 303 A CB -0.319 18.604 19.000 -0.129 0.000 0.805 303 A HN 0.852 nan 8.150 nan 0.000 0.449 304 H N -1.130 118.067 119.070 0.211 0.000 2.551 304 H HA 0.092 4.648 4.556 0.000 0.000 0.266 304 H C 1.909 177.328 175.328 0.151 0.000 0.964 304 H CA 1.056 57.220 56.048 0.193 0.000 1.180 304 H CB -0.344 29.545 29.762 0.211 0.000 1.408 304 H HN 0.734 nan 8.280 nan 0.000 0.563 305 D N -0.119 120.438 120.400 0.263 0.000 2.333 305 D HA 0.422 5.062 4.640 0.000 0.000 0.208 305 D C 1.335 177.805 176.300 0.282 0.000 0.984 305 D CA 0.831 54.989 54.000 0.264 0.000 0.873 305 D CB -0.081 40.904 40.800 0.308 0.000 0.935 305 D HN 0.346 nan 8.370 nan 0.000 0.521 306 A N -0.086 122.855 122.820 0.202 0.000 3.666 306 A HA -0.071 4.250 4.320 0.000 0.000 0.212 306 A C 0.232 177.823 177.584 0.012 0.000 1.299 306 A CA 0.753 52.894 52.037 0.173 0.000 0.969 306 A CB -2.495 16.639 19.000 0.224 0.000 1.052 306 A HN 0.623 nan 8.150 nan 0.000 0.672 307 E N 1.237 121.311 120.200 -0.209 0.000 2.290 307 E HA 0.339 4.689 4.350 0.000 0.000 0.277 307 E C 0.524 176.976 176.600 -0.247 0.000 1.035 307 E CA -0.008 56.008 56.400 -0.640 0.000 0.873 307 E CB 0.363 29.747 29.700 -0.527 0.000 1.029 307 E HN 0.694 nan 8.360 nan 0.000 0.419 308 N N 4.585 123.121 118.700 -0.274 0.000 2.483 308 N HA 0.282 5.022 4.740 0.000 0.000 0.285 308 N C -0.930 174.430 175.510 -0.251 0.000 1.210 308 N CA -0.623 52.259 53.050 -0.279 0.000 0.931 308 N CB 0.952 39.153 38.487 -0.477 0.000 1.220 308 N HN 0.367 nan 8.380 nan 0.000 0.542 309 L N 1.074 122.145 121.223 -0.253 0.000 2.287 309 L HA 0.492 4.833 4.340 0.000 0.000 0.287 309 L C -0.413 176.348 176.870 -0.182 0.000 1.022 309 L CA -0.753 53.993 54.840 -0.156 0.000 0.814 309 L CB 1.013 43.064 42.059 -0.014 0.000 1.217 309 L HN 0.452 nan 8.230 nan 0.000 0.420 310 I N 3.678 124.143 120.570 -0.175 0.000 2.362 310 I HA 0.231 4.401 4.170 0.000 0.000 0.289 310 I C -1.038 174.996 176.117 -0.139 0.000 0.994 310 I CA -0.714 60.508 61.300 -0.130 0.000 1.158 310 I CB 1.608 39.553 38.000 -0.092 0.000 1.315 310 I HN 0.405 nan 8.210 nan 0.000 0.451 311 Y N 5.615 125.746 120.300 -0.282 0.000 2.342 311 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 311 Y C -1.047 174.783 175.900 -0.116 0.000 0.965 311 Y CA -1.068 56.852 58.100 -0.300 0.000 1.159 311 Y CB 1.011 39.275 38.460 -0.326 0.000 1.157 311 Y HN 0.532 nan 8.280 nan 0.000 0.486 312 D N 6.111 126.271 120.400 -0.401 0.000 2.381 312 D HA 0.563 5.204 4.640 0.000 0.000 0.235 312 D C -0.651 175.320 176.300 -0.548 0.000 1.068 312 D CA -0.015 53.750 54.000 -0.392 0.000 0.832 312 D CB 1.483 42.163 40.800 -0.201 0.000 1.101 312 D HN 0.649 nan 8.370 nan 0.000 0.515 313 V N 1.170 120.770 119.914 -0.523 0.000 2.667 313 V HA 0.813 4.933 4.120 0.000 0.000 0.308 313 V C 0.233 176.237 176.094 -0.151 0.000 1.048 313 V CA -0.483 61.625 62.300 -0.321 0.000 0.928 313 V CB 2.297 33.983 31.823 -0.230 0.000 1.004 313 V HN 0.456 nan 8.190 nan 0.000 0.444 314 T N 5.548 120.048 114.554 -0.089 0.000 2.985 314 T HA 0.686 5.036 4.350 0.000 0.000 0.315 314 T C -0.888 173.755 174.700 -0.095 0.000 1.001 314 T CA -0.069 61.917 62.100 -0.190 0.000 1.016 314 T CB 0.267 69.048 68.868 -0.145 0.000 0.993 314 T HN 1.014 nan 8.240 nan 0.000 0.454 315 F N -0.053 119.857 119.950 -0.067 0.000 2.620 315 F HA 0.830 5.357 4.527 0.000 0.000 0.320 315 F C -0.332 175.444 175.800 -0.041 0.000 1.069 315 F CA -1.518 56.456 58.000 -0.044 0.000 0.953 315 F CB 1.286 40.267 39.000 -0.033 0.000 1.322 315 F HN 0.183 nan 8.300 nan 0.000 0.479 316 E N 1.318 121.646 120.200 0.214 0.000 2.151 316 E HA 0.520 4.870 4.350 0.000 0.000 0.275 316 E C -1.312 175.404 176.600 0.193 0.000 0.936 316 E CA -1.028 55.444 56.400 0.121 0.000 0.777 316 E CB 2.322 32.054 29.700 0.054 0.000 1.108 316 E HN 0.532 nan 8.360 nan 0.000 0.401 317 V N 3.246 123.254 119.914 0.157 0.000 2.385 317 V HA 0.054 4.174 4.120 0.000 0.000 0.269 317 V C 0.054 176.181 176.094 0.055 0.000 1.043 317 V CA -0.705 61.673 62.300 0.130 0.000 0.906 317 V CB 1.073 32.978 31.823 0.136 0.000 0.995 317 V HN 0.691 nan 8.190 nan 0.000 0.467 318 D N 3.192 123.607 120.400 0.025 0.000 2.455 318 D HA 0.026 4.667 4.640 0.000 0.000 0.241 318 D C 0.982 177.281 176.300 -0.001 0.000 1.138 318 D CA 0.065 54.062 54.000 -0.004 0.000 0.877 318 D CB 1.074 41.849 40.800 -0.042 0.000 1.187 318 D HN 0.694 nan 8.370 nan 0.000 0.451 319 D N 2.793 123.191 120.400 -0.002 0.000 2.172 319 D HA -0.250 4.390 4.640 0.000 0.000 0.196 319 D C 1.943 178.243 176.300 0.000 0.000 0.999 319 D CA 2.069 56.069 54.000 0.001 0.000 0.856 319 D CB -0.272 40.527 40.800 -0.002 0.000 0.934 319 D HN 0.523 nan 8.370 nan 0.000 0.453 320 K N 1.019 121.414 120.400 -0.010 0.000 2.360 320 K HA 0.161 4.481 4.320 0.000 0.000 0.201 320 K C 1.296 177.899 176.600 0.004 0.000 1.046 320 K CA 1.332 57.614 56.287 -0.008 0.000 0.940 320 K CB -1.738 30.746 32.500 -0.027 0.000 0.748 320 K HN 0.422 nan 8.250 nan 0.000 0.465 321 V N 0.442 120.360 119.914 0.007 0.000 2.673 321 V HA 0.496 4.616 4.120 0.000 0.000 0.303 321 V C 0.654 176.764 176.094 0.027 0.000 1.046 321 V CA 0.539 62.853 62.300 0.023 0.000 1.126 321 V CB -0.062 31.780 31.823 0.031 0.000 0.934 321 V HN 0.783 nan 8.190 nan 0.000 0.487 322 K N 2.935 123.354 120.400 0.033 0.000 2.261 322 K HA 0.820 5.140 4.320 0.000 0.000 0.242 322 K C 0.288 176.909 176.600 0.034 0.000 1.083 322 K CA 0.073 56.378 56.287 0.030 0.000 0.880 322 K CB 0.902 33.418 32.500 0.027 0.000 1.353 322 K HN 1.030 nan 8.250 nan 0.000 0.486 323 S N -0.085 115.633 115.700 0.030 0.000 2.549 323 S HA 0.459 4.929 4.470 0.000 0.000 0.279 323 S C 1.410 176.029 174.600 0.033 0.000 1.321 323 S CA 0.859 59.078 58.200 0.032 0.000 1.054 323 S CB 0.507 63.723 63.200 0.027 0.000 0.899 323 S HN 1.961 nan 8.310 nan 0.000 0.497 324 G N 1.344 110.166 108.800 0.037 0.000 2.258 324 G HA2 -0.247 3.713 3.960 0.000 0.000 0.233 324 G HA3 -0.247 3.713 3.960 0.000 0.000 0.233 324 G C 0.081 175.003 174.900 0.038 0.000 1.006 324 G CA 0.201 45.321 45.100 0.034 0.000 0.620 324 G HN 1.057 nan 8.290 nan 0.000 0.511 325 D N 0.120 120.546 120.400 0.042 0.000 2.341 325 D HA 0.606 5.246 4.640 0.000 0.000 0.235 325 D C 0.831 177.162 176.300 0.052 0.000 1.265 325 D CA 1.659 55.688 54.000 0.047 0.000 0.888 325 D CB 0.086 40.918 40.800 0.053 0.000 1.192 325 D HN 1.661 nan 8.370 nan 0.000 0.462 326 T N -2.803 111.782 114.554 0.050 0.000 2.952 326 T HA 0.556 4.906 4.350 0.000 0.000 0.305 326 T C -0.289 174.439 174.700 0.047 0.000 1.064 326 T CA -0.660 61.471 62.100 0.052 0.000 1.008 326 T CB 0.948 69.835 68.868 0.032 0.000 1.078 326 T HN 1.036 nan 8.240 nan 0.000 0.459 327 M N 1.310 120.946 119.600 0.059 0.000 2.644 327 M HA 0.827 5.307 4.480 0.000 0.000 0.304 327 M C -0.581 175.753 176.300 0.057 0.000 1.215 327 M CA -0.671 54.646 55.300 0.028 0.000 0.871 327 M CB 2.532 35.110 32.600 -0.037 0.000 1.740 327 M HN 0.778 nan 8.290 nan 0.000 0.464 328 T N -0.217 114.354 114.554 0.029 0.000 2.942 328 T HA 0.867 5.218 4.350 0.000 0.000 0.289 328 T C -0.900 173.844 174.700 0.074 0.000 1.044 328 T CA -0.694 61.434 62.100 0.047 0.000 1.023 328 T CB 1.834 70.708 68.868 0.009 0.000 1.123 328 T HN 0.709 nan 8.240 nan 0.000 0.512 329 V N 1.810 121.781 119.914 0.095 0.000 2.851 329 V HA 0.581 4.701 4.120 0.000 0.000 0.307 329 V C -1.434 174.694 176.094 0.056 0.000 1.129 329 V CA -1.096 61.282 62.300 0.131 0.000 0.932 329 V CB 2.241 34.239 31.823 0.290 0.000 1.024 329 V HN 1.049 nan 8.190 nan 0.000 0.426 330 N N 3.037 121.741 118.700 0.006 0.000 2.258 330 N HA 0.766 5.506 4.740 0.000 0.000 0.299 330 N C -0.663 174.731 175.510 -0.194 0.000 1.047 330 N CA -0.683 52.319 53.050 -0.080 0.000 0.814 330 N CB 2.226 40.656 38.487 -0.096 0.000 1.413 330 N HN 0.821 nan 8.380 nan 0.000 0.478 331 I N -2.719 117.699 120.570 -0.254 0.000 2.918 331 I HA 0.580 4.750 4.170 0.000 0.000 0.316 331 I C 0.111 175.798 176.117 -0.717 0.000 1.001 331 I CA -0.987 59.977 61.300 -0.560 0.000 1.142 331 I CB 0.958 38.801 38.000 -0.263 0.000 1.356 331 I HN 0.329 nan 8.210 nan 0.000 0.524 332 D N 2.217 121.901 120.400 -1.194 0.000 2.472 332 D HA 0.154 4.794 4.640 0.000 0.000 0.237 332 D C 1.327 177.423 176.300 -0.341 0.000 1.141 332 D CA 0.829 54.438 54.000 -0.651 0.000 0.875 332 D CB 1.545 42.012 40.800 -0.554 0.000 1.192 332 D HN 0.731 nan 8.370 nan 0.000 0.450 333 K N 2.964 123.229 120.400 -0.225 0.000 2.089 333 K HA -0.256 4.064 4.320 0.000 0.000 0.210 333 K C 1.508 178.039 176.600 -0.115 0.000 1.048 333 K CA 2.165 58.365 56.287 -0.145 0.000 0.926 333 K CB -1.297 31.136 32.500 -0.112 0.000 0.714 333 K HN 0.793 nan 8.250 nan 0.000 0.448 334 N N 0.890 119.525 118.700 -0.108 0.000 2.509 334 N HA 0.110 4.850 4.740 0.000 0.000 0.239 334 N C -0.030 175.450 175.510 -0.050 0.000 1.215 334 N CA 0.476 53.484 53.050 -0.069 0.000 0.882 334 N CB 0.296 38.750 38.487 -0.054 0.000 1.189 334 N HN 0.689 nan 8.380 nan 0.000 0.490 335 T N -2.898 111.618 114.554 -0.063 0.000 2.843 335 T HA 0.639 4.989 4.350 0.000 0.000 0.302 335 T C -0.920 173.786 174.700 0.010 0.000 1.232 335 T CA -0.831 61.262 62.100 -0.011 0.000 1.009 335 T CB 1.499 70.347 68.868 -0.032 0.000 1.254 335 T HN -0.113 nan 8.240 nan 0.000 0.504 336 V N -0.911 119.055 119.914 0.087 0.000 2.971 336 V HA 0.647 4.767 4.120 0.000 0.000 0.309 336 V C -2.513 173.693 176.094 0.187 0.000 1.130 336 V CA -2.385 59.979 62.300 0.107 0.000 0.964 336 V CB 1.400 33.293 31.823 0.115 0.000 1.029 336 V HN 0.614 nan 8.190 nan 0.000 0.427 337 P HA -0.069 nan 4.420 nan 0.000 0.216 337 P C 0.513 178.008 177.300 0.325 0.000 1.150 337 P CA 1.740 64.951 63.100 0.186 0.000 0.843 337 P CB 0.259 32.029 31.700 0.116 0.000 0.787 338 S N -3.106 112.744 115.700 0.251 0.000 2.536 338 S HA 0.481 4.952 4.470 0.000 0.000 0.287 338 S C 0.680 175.222 174.600 -0.097 0.000 1.101 338 S CA 0.068 58.351 58.200 0.138 0.000 0.950 338 S CB 1.093 64.324 63.200 0.051 0.000 1.056 338 S HN 0.021 nan 8.310 nan 0.000 0.481 339 D N 2.296 122.345 120.400 -0.586 0.000 2.271 339 D HA 0.298 4.938 4.640 0.000 0.000 0.206 339 D C 1.792 177.948 176.300 -0.240 0.000 0.967 339 D CA 1.316 55.024 54.000 -0.488 0.000 0.867 339 D CB -0.531 39.758 40.800 -0.852 0.000 0.960 339 D HN 0.648 nan 8.370 nan 0.000 0.509 340 L N -0.315 120.771 121.223 -0.228 0.000 2.347 340 L HA 0.695 5.035 4.340 0.000 0.000 0.196 340 L C 2.345 179.150 176.870 -0.108 0.000 1.072 340 L CA 1.235 55.987 54.840 -0.146 0.000 0.817 340 L CB -1.438 40.522 42.059 -0.164 0.000 1.029 340 L HN 0.554 nan 8.230 nan 0.000 0.478 341 T N -1.061 113.437 114.554 -0.093 0.000 2.898 341 T HA 0.414 4.764 4.350 0.000 0.000 0.301 341 T C 0.914 175.596 174.700 -0.030 0.000 1.049 341 T CA 0.361 62.426 62.100 -0.058 0.000 1.095 341 T CB -0.174 68.670 68.868 -0.041 0.000 0.976 341 T HN 0.758 nan 8.240 nan 0.000 0.539 342 D N 0.133 120.520 120.400 -0.021 0.000 2.417 342 D HA 0.555 5.195 4.640 0.000 0.000 0.207 342 D C 1.151 177.458 176.300 0.013 0.000 1.075 342 D CA 1.145 55.147 54.000 0.003 0.000 0.851 342 D CB -0.126 40.670 40.800 -0.007 0.000 0.976 342 D HN 1.125 nan 8.370 nan 0.000 0.505 347 P HA 0.659 nan 4.420 nan 0.000 0.263 347 P C 0.120 177.573 177.300 0.255 0.000 1.175 347 P CA 0.813 64.027 63.100 0.190 0.000 0.761 347 P CB 0.257 32.071 31.700 0.190 0.000 0.794 348 K N 1.370 121.871 120.400 0.169 0.000 2.292 348 K HA 0.604 4.924 4.320 0.000 0.000 0.290 348 K C 0.444 177.106 176.600 0.104 0.000 1.083 348 K CA 0.369 56.754 56.287 0.163 0.000 0.918 348 K CB -0.422 32.139 32.500 0.102 0.000 1.089 348 K HN 1.179 nan 8.250 nan 0.000 0.473 349 I N 1.656 122.278 120.570 0.087 0.000 2.576 349 I HA 0.572 4.742 4.170 0.000 0.000 0.288 349 I C 0.705 176.812 176.117 -0.016 0.000 1.126 349 I CA 0.408 61.662 61.300 -0.076 0.000 1.362 349 I CB -1.017 36.796 38.000 -0.311 0.000 1.419 349 I HN 1.127 nan 8.210 nan 0.000 0.533 350 K N 3.277 123.662 120.400 -0.026 0.000 1.893 350 K HA 1.015 5.335 4.320 0.000 0.000 0.252 350 K C -0.009 176.568 176.600 -0.039 0.000 0.877 350 K CA 0.756 57.034 56.287 -0.015 0.000 0.735 350 K CB 0.131 32.634 32.500 0.005 0.000 1.814 350 K HN 2.347 nan 8.250 nan 0.000 0.602 356 I N 2.081 122.661 120.570 0.018 0.000 2.347 356 I HA 0.786 4.956 4.170 0.000 0.000 0.294 356 I C 2.104 178.238 176.117 0.030 0.000 1.090 356 I CA 0.415 61.732 61.300 0.029 0.000 1.314 356 I CB -0.730 37.293 38.000 0.039 0.000 1.423 356 I HN 1.185 nan 8.210 nan 0.000 0.503 357 I N 3.404 123.988 120.570 0.024 0.000 2.193 357 I HA 0.646 4.816 4.170 0.000 0.000 0.240 357 I C 1.334 177.483 176.117 0.053 0.000 1.084 357 I CA 1.559 62.875 61.300 0.027 0.000 1.365 357 I CB -0.741 37.264 38.000 0.009 0.000 1.064 357 I HN 1.840 nan 8.210 nan 0.000 0.410 358 A N -1.422 121.441 122.820 0.073 0.000 2.594 358 A HA 0.849 5.169 4.320 0.000 0.000 0.295 358 A C -0.220 177.490 177.584 0.211 0.000 1.071 358 A CA 0.260 52.375 52.037 0.130 0.000 0.685 358 A CB 0.221 19.308 19.000 0.144 0.000 1.285 358 A HN 1.770 nan 8.150 nan 0.000 0.405 359 T N -0.031 114.652 114.554 0.216 0.000 2.807 359 T HA 0.760 5.110 4.350 0.000 0.000 0.279 359 T C 0.155 174.956 174.700 0.168 0.000 0.993 359 T CA -0.215 62.006 62.100 0.203 0.000 0.970 359 T CB 1.360 70.292 68.868 0.106 0.000 0.950 359 T HN 1.772 nan 8.240 nan 0.000 0.441 360 G N 0.598 109.421 108.800 0.039 0.000 2.481 360 G HA2 0.841 4.801 3.960 0.000 0.000 0.315 360 G HA3 0.841 4.801 3.960 0.000 0.000 0.315 360 G C -0.239 174.520 174.900 -0.234 0.000 1.231 360 G CA 0.098 45.017 45.100 -0.302 0.000 0.968 360 G HN 1.035 nan 8.290 nan 0.000 0.482 361 T N -1.862 112.568 114.554 -0.208 0.000 2.823 361 T HA 0.725 5.075 4.350 0.000 0.000 0.279 361 T C -0.151 174.467 174.700 -0.136 0.000 0.998 361 T CA -0.275 61.748 62.100 -0.128 0.000 0.994 361 T CB 0.220 69.043 68.868 -0.075 0.000 0.960 361 T HN 1.339 nan 8.240 nan 0.000 0.448 362 Y N 0.939 121.184 120.300 -0.092 0.000 2.320 362 Y HA 0.701 5.251 4.550 0.000 0.000 0.324 362 Y C -0.148 175.724 175.900 -0.047 0.000 1.190 362 Y CA -1.353 56.705 58.100 -0.070 0.000 1.215 362 Y CB 0.960 39.395 38.460 -0.042 0.000 1.221 362 Y HN 0.810 nan 8.280 nan 0.000 0.486 363 D N 1.448 121.822 120.400 -0.042 0.000 2.386 363 D HA 0.139 4.779 4.640 0.000 0.000 0.247 363 D C 0.233 176.516 176.300 -0.028 0.000 1.336 363 D CA -0.467 53.513 54.000 -0.032 0.000 0.976 363 D CB 0.971 41.749 40.800 -0.036 0.000 1.257 363 D HN 0.599 nan 8.370 nan 0.000 0.570 364 N N 1.613 120.302 118.700 -0.018 0.000 2.364 364 N HA -0.171 4.569 4.740 0.000 0.000 0.183 364 N C 1.628 177.124 175.510 -0.022 0.000 1.022 364 N CA 2.016 55.057 53.050 -0.014 0.000 0.883 364 N CB 0.190 38.678 38.487 0.001 0.000 0.965 364 N HN 0.496 nan 8.380 nan 0.000 0.438 365 T N -2.689 111.851 114.554 -0.023 0.000 3.035 365 T HA -0.084 4.266 4.350 0.000 0.000 0.268 365 T C 0.767 175.446 174.700 -0.035 0.000 1.109 365 T CA 1.201 63.285 62.100 -0.027 0.000 1.119 365 T CB -0.322 68.533 68.868 -0.023 0.000 0.900 365 T HN 0.426 nan 8.240 nan 0.000 0.503 366 N N -1.127 117.549 118.700 -0.040 0.000 2.217 366 N HA 0.166 4.906 4.740 0.000 0.000 0.239 366 N C 0.310 175.784 175.510 -0.060 0.000 1.330 366 N CA 0.375 53.396 53.050 -0.048 0.000 0.838 366 N CB -0.282 38.178 38.487 -0.044 0.000 1.287 366 N HN 0.545 nan 8.380 nan 0.000 0.498 367 K N 0.131 120.496 120.400 -0.058 0.000 3.177 367 K HA -0.279 4.042 4.320 0.000 0.000 0.266 367 K C -0.171 176.386 176.600 -0.071 0.000 0.937 367 K CA 1.831 58.077 56.287 -0.070 0.000 0.702 367 K CB -2.812 29.626 32.500 -0.103 0.000 1.365 367 K HN 0.855 nan 8.250 nan 0.000 0.466 368 Q N -0.400 119.367 119.800 -0.055 0.000 2.323 368 Q HA 0.726 5.066 4.340 0.000 0.000 0.271 368 Q C -0.838 175.127 176.000 -0.059 0.000 1.048 368 Q CA -0.927 54.845 55.803 -0.051 0.000 0.792 368 Q CB 1.384 30.093 28.738 -0.047 0.000 1.280 368 Q HN 0.580 nan 8.270 nan 0.000 0.441 369 I N 1.999 122.530 120.570 -0.065 0.000 2.428 369 I HA 0.352 4.522 4.170 0.000 0.000 0.296 369 I C -0.217 175.796 176.117 -0.173 0.000 0.985 369 I CA -0.562 60.646 61.300 -0.153 0.000 1.260 369 I CB 2.081 39.956 38.000 -0.209 0.000 1.389 369 I HN 0.500 nan 8.210 nan 0.000 0.484 370 T N 4.978 119.391 114.554 -0.236 0.000 2.912 370 T HA 0.385 4.735 4.350 0.000 0.000 0.326 370 T C -0.695 173.892 174.700 -0.189 0.000 1.080 370 T CA -0.366 61.645 62.100 -0.147 0.000 1.000 370 T CB -0.039 68.784 68.868 -0.075 0.000 1.008 370 T HN 0.167 nan 8.240 nan 0.000 0.473 371 Y N 2.174 122.482 120.300 0.013 0.000 2.335 371 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 371 Y C 1.423 177.334 175.900 0.019 0.000 1.094 371 Y CA -0.141 57.973 58.100 0.024 0.000 1.253 371 Y CB 0.925 39.405 38.460 0.034 0.000 1.203 371 Y HN 0.490 nan 8.280 nan 0.000 0.508 375 D N -0.724 119.695 120.400 0.031 0.000 2.411 375 D HA 0.258 4.898 4.640 0.000 0.000 0.226 375 D C 1.934 178.248 176.300 0.022 0.000 0.988 375 D CA 2.923 56.938 54.000 0.025 0.000 0.938 375 D CB -1.382 39.431 40.800 0.021 0.000 0.883 375 D HN 1.231 nan 8.370 nan 0.000 0.525 376 Y N -0.571 119.744 120.300 0.024 0.000 2.114 376 Y HA 0.167 4.717 4.550 0.000 0.000 0.284 376 Y C 3.322 179.233 175.900 0.019 0.000 1.143 376 Y CA 2.542 60.654 58.100 0.020 0.000 1.135 376 Y CB -0.949 37.523 38.460 0.021 0.000 0.980 376 Y HN 0.589 nan 8.280 nan 0.000 0.499 377 V N 1.012 120.941 119.914 0.025 0.000 2.594 377 V HA 0.093 4.213 4.120 0.000 0.000 0.253 377 V C 1.220 177.326 176.094 0.021 0.000 1.069 377 V CA 2.275 64.590 62.300 0.025 0.000 1.082 377 V CB -2.115 29.729 31.823 0.034 0.000 0.680 377 V HN 0.820 nan 8.190 nan 0.000 0.469 383 I N -0.782 119.781 120.570 -0.012 0.000 2.412 383 I HA 1.028 5.198 4.170 0.000 0.000 0.296 383 I C 0.400 176.489 176.117 -0.047 0.000 0.987 383 I CA -0.705 60.580 61.300 -0.025 0.000 1.180 383 I CB 0.641 38.638 38.000 -0.005 0.000 1.340 383 I HN 1.146 nan 8.210 nan 0.000 0.455 384 K N 4.028 124.369 120.400 -0.098 0.000 2.541 384 K HA 0.984 5.304 4.320 0.000 0.000 0.250 384 K C -0.632 175.803 176.600 -0.274 0.000 0.950 384 K CA -0.007 56.180 56.287 -0.166 0.000 0.805 384 K CB 1.262 33.688 32.500 -0.123 0.000 1.166 384 K HN 2.710 nan 8.250 nan 0.000 0.430 385 A N 0.340 122.840 122.820 -0.533 0.000 2.423 385 A HA 1.042 5.362 4.320 0.000 0.000 0.304 385 A C -0.169 176.936 177.584 -0.798 0.000 1.104 385 A CA -0.004 51.645 52.037 -0.646 0.000 0.757 385 A CB 0.741 19.328 19.000 -0.689 0.000 1.313 385 A HN 2.171 nan 8.150 nan 0.000 0.423 386 H N -1.593 117.184 119.070 -0.487 0.000 2.851 386 H HA 0.944 5.500 4.556 0.000 0.000 0.372 386 H C -1.142 174.062 175.328 -0.208 0.000 1.158 386 H CA -0.286 55.558 56.048 -0.340 0.000 1.159 386 H CB 0.939 30.563 29.762 -0.229 0.000 1.757 386 H HN 2.303 nan 8.280 nan 0.000 0.546 387 L N 1.156 122.299 121.223 -0.133 0.000 2.409 387 L HA 0.856 5.196 4.340 0.000 0.000 0.272 387 L C 0.093 176.920 176.870 -0.070 0.000 0.980 387 L CA -1.149 53.659 54.840 -0.054 0.000 0.826 387 L CB 1.114 43.194 42.059 0.034 0.000 1.268 387 L HN 0.927 nan 8.230 nan 0.000 0.407 388 K N 4.242 124.625 120.400 -0.027 0.000 2.478 388 K HA 0.780 5.101 4.320 0.000 0.000 0.236 388 K C -1.243 175.378 176.600 0.035 0.000 1.021 388 K CA -0.303 55.968 56.287 -0.028 0.000 1.010 388 K CB 0.558 33.037 32.500 -0.034 0.000 1.331 388 K HN 0.751 nan 8.250 nan 0.000 0.470 389 L N 2.758 124.033 121.223 0.087 0.000 2.322 389 L HA 0.549 4.889 4.340 0.000 0.000 0.279 389 L C 0.655 177.565 176.870 0.067 0.000 1.036 389 L CA -0.683 54.233 54.840 0.128 0.000 0.807 389 L CB 1.606 43.808 42.059 0.238 0.000 1.226 389 L HN 0.651 nan 8.230 nan 0.000 0.433 390 T N 0.150 114.713 114.554 0.014 0.000 2.859 390 T HA 0.737 5.087 4.350 0.000 0.000 0.281 390 T C -0.092 174.521 174.700 -0.145 0.000 1.005 390 T CA -0.145 61.885 62.100 -0.117 0.000 1.025 390 T CB 1.339 70.105 68.868 -0.170 0.000 0.977 390 T HN 0.799 nan 8.240 nan 0.000 0.458 391 S N 0.572 116.128 115.700 -0.241 0.000 2.595 391 S HA 0.860 5.330 4.470 0.000 0.000 0.281 391 S C -1.156 173.230 174.600 -0.357 0.000 1.117 391 S CA -0.621 57.498 58.200 -0.135 0.000 0.873 391 S CB 1.036 64.327 63.200 0.151 0.000 1.108 391 S HN 0.612 nan 8.310 nan 0.000 0.477 392 Y N 0.696 121.038 120.300 0.071 0.000 2.570 392 Y HA 0.540 5.090 4.550 0.000 0.000 0.345 392 Y C 0.373 176.299 175.900 0.044 0.000 1.014 392 Y CA -1.098 57.031 58.100 0.048 0.000 1.063 392 Y CB 1.167 39.657 38.460 0.049 0.000 1.272 392 Y HN 0.502 nan 8.280 nan 0.000 0.477 393 I N 2.358 123.051 120.570 0.204 0.000 2.668 393 I HA -0.088 4.082 4.170 0.000 0.000 0.285 393 I C 0.136 176.335 176.117 0.137 0.000 1.168 393 I CA 0.457 61.829 61.300 0.120 0.000 1.424 393 I CB 0.248 38.292 38.000 0.074 0.000 1.377 393 I HN 0.660 nan 8.210 nan 0.000 0.560 394 D N 7.613 128.065 120.400 0.086 0.000 2.416 394 D HA 0.019 4.659 4.640 0.000 0.000 0.240 394 D C 1.145 177.469 176.300 0.038 0.000 1.250 394 D CA 0.030 54.067 54.000 0.061 0.000 0.967 394 D CB 0.533 41.331 40.800 -0.003 0.000 1.059 394 D HN 0.387 nan 8.370 nan 0.000 0.512 395 K N 0.905 121.372 120.400 0.111 0.000 2.228 395 K HA -0.175 4.145 4.320 0.000 0.000 0.205 395 K C 1.678 178.234 176.600 -0.073 0.000 1.045 395 K CA 1.413 57.764 56.287 0.107 0.000 0.931 395 K CB -0.003 32.624 32.500 0.213 0.000 0.727 395 K HN 0.387 nan 8.250 nan 0.000 0.458 396 S N -0.054 115.413 115.700 -0.389 0.000 2.603 396 S HA 0.053 4.523 4.470 0.000 0.000 0.220 396 S C 1.316 175.736 174.600 -0.300 0.000 0.967 396 S CA 0.419 58.238 58.200 -0.635 0.000 0.920 396 S CB 0.224 62.624 63.200 -1.333 0.000 0.773 396 S HN 0.211 nan 8.310 nan 0.000 0.529 397 K N -0.051 120.252 120.400 -0.162 0.000 2.474 397 K HA 0.290 4.610 4.320 0.000 0.000 0.202 397 K C -0.577 176.002 176.600 -0.036 0.000 1.248 397 K CA 0.224 56.453 56.287 -0.097 0.000 0.946 397 K CB 1.327 33.776 32.500 -0.085 0.000 1.102 397 K HN 0.212 nan 8.250 nan 0.000 0.541 398 V N 4.306 124.228 119.914 0.012 0.000 2.205 398 V HA 0.137 4.257 4.120 0.000 0.000 0.263 398 V C -2.010 174.197 176.094 0.189 0.000 1.138 398 V CA -0.969 61.384 62.300 0.089 0.000 1.059 398 V CB 0.782 32.665 31.823 0.100 0.000 1.232 398 V HN 0.079 nan 8.190 nan 0.000 0.469 399 P HA 0.009 nan 4.420 nan 0.000 0.236 399 P C 0.179 177.551 177.300 0.121 0.000 1.177 399 P CA 0.427 63.564 63.100 0.062 0.000 0.773 399 P CB 0.488 32.190 31.700 0.002 0.000 0.878 400 N N 0.193 119.008 118.700 0.192 0.000 2.384 400 N HA 0.248 4.988 4.740 0.000 0.000 0.301 400 N C -0.363 175.310 175.510 0.271 0.000 1.133 400 N CA -0.771 52.395 53.050 0.192 0.000 0.853 400 N CB 0.646 39.186 38.487 0.089 0.000 1.241 400 N HN -0.159 nan 8.380 nan 0.000 0.502 401 N N 0.566 119.420 118.700 0.258 0.000 2.525 401 N HA 0.177 4.917 4.740 0.000 0.000 0.271 401 N C 0.488 176.022 175.510 0.040 0.000 1.194 401 N CA 1.098 54.248 53.050 0.167 0.000 0.964 401 N CB 0.208 38.812 38.487 0.195 0.000 1.126 401 N HN 0.756 nan 8.380 nan 0.000 0.452 402 N N -0.426 118.254 118.700 -0.034 0.000 2.782 402 N HA -0.194 4.546 4.740 0.000 0.000 0.251 402 N C -0.119 175.370 175.510 -0.035 0.000 1.101 402 N CA 1.317 54.346 53.050 -0.034 0.000 0.764 402 N CB -2.622 35.864 38.487 -0.001 0.000 1.122 402 N HN 0.674 nan 8.380 nan 0.000 0.561 403 T N 1.298 115.821 114.554 -0.052 0.000 2.769 403 T HA 0.535 4.885 4.350 0.000 0.000 0.293 403 T C 0.868 175.539 174.700 -0.048 0.000 0.931 403 T CA 0.661 62.739 62.100 -0.037 0.000 1.139 403 T CB 0.691 69.541 68.868 -0.030 0.000 0.881 403 T HN 1.027 nan 8.240 nan 0.000 0.532 404 K N 4.477 124.858 120.400 -0.031 0.000 2.297 404 K HA 0.622 4.942 4.320 0.000 0.000 0.286 404 K C -0.509 176.075 176.600 -0.027 0.000 1.053 404 K CA -0.317 55.952 56.287 -0.029 0.000 0.940 404 K CB 0.206 32.695 32.500 -0.019 0.000 1.019 404 K HN 0.685 nan 8.250 nan 0.000 0.475 405 L N 1.017 122.223 121.223 -0.028 0.000 2.370 405 L HA 0.584 4.924 4.340 0.000 0.000 0.266 405 L C 0.206 177.066 176.870 -0.015 0.000 1.002 405 L CA -0.969 53.857 54.840 -0.025 0.000 0.818 405 L CB 2.703 44.744 42.059 -0.030 0.000 1.325 405 L HN 0.849 nan 8.230 nan 0.000 0.418 406 D N 2.367 122.758 120.400 -0.014 0.000 2.485 406 D HA 0.478 5.118 4.640 0.000 0.000 0.256 406 D C 0.044 176.341 176.300 -0.004 0.000 1.141 406 D CA -0.403 53.595 54.000 -0.005 0.000 0.942 406 D CB 0.887 41.683 40.800 -0.007 0.000 1.003 406 D HN 0.344 nan 8.370 nan 0.000 0.507 407 V N -1.593 118.330 119.914 0.014 0.000 2.843 407 V HA 0.634 4.755 4.120 0.000 0.000 0.305 407 V C 0.207 176.334 176.094 0.055 0.000 1.065 407 V CA -0.432 61.883 62.300 0.024 0.000 1.116 407 V CB 1.467 33.353 31.823 0.106 0.000 0.968 407 V HN 0.570 nan 8.190 nan 0.000 0.487 408 E N 2.523 122.715 120.200 -0.014 0.000 2.274 408 E HA 0.443 4.793 4.350 0.000 0.000 0.269 408 E C -2.130 174.400 176.600 -0.118 0.000 0.891 408 E CA -0.666 55.740 56.400 0.011 0.000 0.784 408 E CB 1.895 31.577 29.700 -0.030 0.000 1.225 408 E HN 0.804 nan 8.360 nan 0.000 0.412 409 Y N 2.195 122.363 120.300 -0.220 0.000 2.352 409 Y HA 0.419 4.969 4.550 0.000 0.000 0.339 409 Y C 0.370 176.058 175.900 -0.353 0.000 0.992 409 Y CA -0.579 57.244 58.100 -0.461 0.000 1.100 409 Y CB 1.647 39.484 38.460 -1.037 0.000 1.192 409 Y HN 0.246 nan 8.280 nan 0.000 0.458 410 K N 1.061 121.372 120.400 -0.148 0.000 2.221 410 K HA 0.801 5.121 4.320 0.000 0.000 0.243 410 K C -1.051 175.618 176.600 0.115 0.000 0.968 410 K CA -0.780 55.511 56.287 0.008 0.000 0.846 410 K CB 1.819 34.309 32.500 -0.016 0.000 1.141 410 K HN 0.620 nan 8.250 nan 0.000 0.434 411 T N 0.895 115.537 114.554 0.147 0.000 3.041 411 T HA 0.439 4.789 4.350 0.000 0.000 0.321 411 T C -0.338 174.379 174.700 0.028 0.000 1.184 411 T CA 0.127 62.301 62.100 0.123 0.000 1.050 411 T CB 1.657 70.637 68.868 0.187 0.000 1.159 411 T HN 0.871 nan 8.240 nan 0.000 0.469 412 A N 2.504 125.306 122.820 -0.031 0.000 5.273 412 A HA -0.216 4.104 4.320 0.000 0.000 0.350 412 A C 0.895 178.481 177.584 0.003 0.000 1.652 412 A CA 1.905 53.921 52.037 -0.036 0.000 0.709 412 A CB -1.545 17.408 19.000 -0.078 0.000 1.486 412 A HN 0.839 nan 8.150 nan 0.000 0.411 413 L N -0.252 120.979 121.223 0.014 0.000 2.872 413 L HA 0.355 4.695 4.340 0.000 0.000 0.245 413 L C 0.359 177.249 176.870 0.034 0.000 1.211 413 L CA 0.155 55.010 54.840 0.025 0.000 1.013 413 L CB 0.098 42.177 42.059 0.032 0.000 1.326 413 L HN 0.416 nan 8.230 nan 0.000 0.525 414 S N -0.730 114.999 115.700 0.047 0.000 2.671 414 S HA 0.821 5.291 4.470 0.000 0.000 0.299 414 S C -0.129 174.521 174.600 0.085 0.000 1.116 414 S CA -0.486 57.753 58.200 0.064 0.000 0.912 414 S CB 2.506 65.751 63.200 0.076 0.000 1.130 414 S HN 0.343 nan 8.310 nan 0.000 0.501 415 S N -0.397 115.358 115.700 0.091 0.000 2.929 415 S HA 0.864 5.334 4.470 0.000 0.000 0.311 415 S C -1.376 173.298 174.600 0.124 0.000 1.213 415 S CA -0.725 57.539 58.200 0.106 0.000 0.908 415 S CB 1.282 64.514 63.200 0.055 0.000 1.287 415 S HN 1.172 nan 8.310 nan 0.000 0.594 416 V N 0.520 120.504 119.914 0.118 0.000 2.903 416 V HA 0.668 4.788 4.120 0.000 0.000 0.289 416 V C -0.741 175.413 176.094 0.099 0.000 1.355 416 V CA 0.442 62.811 62.300 0.116 0.000 0.953 416 V CB 1.066 32.990 31.823 0.167 0.000 1.102 416 V HN 1.616 nan 8.190 nan 0.000 0.435 417 N N 4.080 122.821 118.700 0.069 0.000 2.472 417 N HA 0.908 5.649 4.740 0.000 0.000 0.289 417 N C -0.691 174.852 175.510 0.055 0.000 1.156 417 N CA -0.217 52.867 53.050 0.057 0.000 0.940 417 N CB 2.142 40.650 38.487 0.033 0.000 1.200 417 N HN 0.988 nan 8.380 nan 0.000 0.511 418 K N 0.360 120.790 120.400 0.051 0.000 2.569 418 K HA 0.378 4.698 4.320 0.000 0.000 0.259 418 K C -1.514 175.103 176.600 0.028 0.000 0.932 418 K CA -0.382 55.927 56.287 0.037 0.000 0.833 418 K CB 1.678 34.201 32.500 0.038 0.000 1.340 418 K HN 0.613 nan 8.250 nan 0.000 0.429 419 T N 4.682 119.245 114.554 0.015 0.000 2.837 419 T HA 0.618 4.969 4.350 0.000 0.000 0.285 419 T C -0.182 174.518 174.700 0.000 0.000 0.984 419 T CA -0.530 61.574 62.100 0.006 0.000 1.049 419 T CB 0.293 69.162 68.868 0.002 0.000 0.947 419 T HN 0.536 nan 8.240 nan 0.000 0.472 420 I N -0.981 119.585 120.570 -0.007 0.000 3.093 420 I HA 0.710 4.880 4.170 0.000 0.000 0.308 420 I C -1.162 174.936 176.117 -0.031 0.000 1.303 420 I CA -1.003 60.286 61.300 -0.017 0.000 0.975 420 I CB 2.593 40.582 38.000 -0.018 0.000 1.286 420 I HN 0.362 nan 8.210 nan 0.000 0.459 421 T N 2.694 117.222 114.554 -0.043 0.000 2.812 421 T HA 0.480 4.831 4.350 0.000 0.000 0.282 421 T C -0.420 174.218 174.700 -0.102 0.000 0.990 421 T CA -0.470 61.594 62.100 -0.060 0.000 0.960 421 T CB 1.805 70.647 68.868 -0.044 0.000 0.948 421 T HN 0.439 nan 8.240 nan 0.000 0.438 422 V N 3.808 123.631 119.914 -0.152 0.000 2.405 422 V HA 0.265 4.385 4.120 0.000 0.000 0.264 422 V C 0.490 176.360 176.094 -0.373 0.000 1.048 422 V CA -0.255 61.871 62.300 -0.290 0.000 0.966 422 V CB 0.178 31.791 31.823 -0.350 0.000 1.015 422 V HN 0.828 nan 8.190 nan 0.000 0.477 423 E N 3.758 123.748 120.200 -0.350 0.000 2.145 423 E HA 0.476 4.827 4.350 0.000 0.000 0.270 423 E C -1.159 175.284 176.600 -0.261 0.000 0.906 423 E CA -0.407 55.851 56.400 -0.236 0.000 0.761 423 E CB 1.541 31.196 29.700 -0.075 0.000 1.116 423 E HN 0.679 nan 8.360 nan 0.000 0.408 424 Y N 0.983 121.307 120.300 0.039 0.000 2.612 424 Y HA 0.211 4.761 4.550 0.000 0.000 0.334 424 Y C 0.701 176.799 175.900 0.331 0.000 1.227 424 Y CA -1.022 57.176 58.100 0.163 0.000 1.356 424 Y CB 1.115 39.677 38.460 0.170 0.000 1.534 424 Y HN 0.447 nan 8.280 nan 0.000 0.576 425 Q N 0.506 120.727 119.800 0.701 0.000 2.241 425 Q HA 0.550 4.890 4.340 0.000 0.000 0.262 425 Q C -1.667 174.457 176.000 0.206 0.000 1.014 425 Q CA -1.237 54.759 55.803 0.321 0.000 0.885 425 Q CB 2.182 31.054 28.738 0.223 0.000 1.311 425 Q HN 0.409 nan 8.270 nan 0.000 0.461 426 K N 0.796 121.299 120.400 0.170 0.000 2.123 426 K HA 0.497 4.817 4.320 0.000 0.000 0.248 426 K C -2.387 174.283 176.600 0.117 0.000 0.969 426 K CA -2.151 54.209 56.287 0.121 0.000 0.882 426 K CB 1.238 33.801 32.500 0.105 0.000 1.080 426 K HN 0.539 nan 8.250 nan 0.000 0.441 427 P HA 0.081 nan 4.420 nan 0.000 0.282 427 P C -1.057 176.304 177.300 0.102 0.000 1.262 427 P CA -0.352 62.740 63.100 -0.013 0.000 0.773 427 P CB 0.562 32.221 31.700 -0.069 0.000 0.879 428 N N 2.622 121.470 118.700 0.247 0.000 2.508 428 N HA 0.132 4.872 4.740 0.000 0.000 0.264 428 N C 0.383 175.974 175.510 0.135 0.000 1.216 428 N CA 0.176 53.357 53.050 0.218 0.000 0.943 428 N CB 0.955 39.608 38.487 0.278 0.000 1.113 428 N HN 0.567 nan 8.380 nan 0.000 0.447 429 E N -0.505 119.765 120.200 0.117 0.000 2.390 429 E HA 0.368 4.718 4.350 0.000 0.000 0.277 429 E C -1.548 175.121 176.600 0.115 0.000 0.939 429 E CA -0.948 55.525 56.400 0.122 0.000 0.769 429 E CB 1.731 31.519 29.700 0.147 0.000 1.251 429 E HN 0.484 nan 8.360 nan 0.000 0.450 430 N N 1.575 120.346 118.700 0.119 0.000 2.607 430 N HA 0.240 4.980 4.740 0.000 0.000 0.271 430 N C -0.634 174.929 175.510 0.088 0.000 1.142 430 N CA -0.368 52.735 53.050 0.089 0.000 0.810 430 N CB 0.584 39.118 38.487 0.078 0.000 1.306 430 N HN 0.655 nan 8.380 nan 0.000 0.536 431 R N -0.399 120.141 120.500 0.068 0.000 3.910 431 R HA -0.239 4.101 4.340 0.000 0.000 0.415 431 R C 1.044 177.356 176.300 0.019 0.000 0.241 431 R CA 2.025 58.132 56.100 0.011 0.000 1.327 431 R CB -1.607 28.691 30.300 -0.003 0.000 1.012 431 R HN 0.508 nan 8.270 nan 0.000 0.557 432 T N 0.288 114.824 114.554 -0.030 0.000 3.051 432 T HA 0.269 4.619 4.350 0.000 0.000 0.269 432 T C 0.350 175.182 174.700 0.220 0.000 1.127 432 T CA 0.964 63.071 62.100 0.011 0.000 1.107 432 T CB -0.348 68.511 68.868 -0.016 0.000 0.898 432 T HN 0.579 nan 8.240 nan 0.000 0.517 433 A N 2.045 124.966 122.820 0.169 0.000 2.331 433 A HA 0.633 4.953 4.320 0.000 0.000 0.283 433 A C -0.075 177.603 177.584 0.156 0.000 1.142 433 A CA -0.717 51.406 52.037 0.144 0.000 0.812 433 A CB 0.147 19.211 19.000 0.107 0.000 1.074 433 A HN 0.795 nan 8.150 nan 0.000 0.497 434 N N 0.537 119.292 118.700 0.091 0.000 2.647 434 N HA 0.600 5.340 4.740 0.000 0.000 0.259 434 N C -0.948 174.548 175.510 -0.024 0.000 1.098 434 N CA -0.704 52.367 53.050 0.035 0.000 0.984 434 N CB 1.124 39.596 38.487 -0.025 0.000 1.683 434 N HN 0.853 nan 8.380 nan 0.000 0.501 435 L N -2.008 119.186 121.223 -0.047 0.000 2.910 435 L HA 0.702 5.042 4.340 0.000 0.000 0.271 435 L C -2.055 174.628 176.870 -0.311 0.000 1.056 435 L CA -0.930 53.841 54.840 -0.115 0.000 1.006 435 L CB 1.813 43.824 42.059 -0.081 0.000 1.589 435 L HN 0.939 nan 8.230 nan 0.000 0.365 436 Q N 0.111 119.591 119.800 -0.533 0.000 2.994 436 Q HA 0.622 4.962 4.340 0.000 0.000 0.287 436 Q C -1.907 173.609 176.000 -0.806 0.000 0.916 436 Q CA -0.345 54.640 55.803 -1.363 0.000 0.806 436 Q CB 1.301 29.422 28.738 -1.028 0.000 1.711 436 Q HN 1.161 nan 8.270 nan 0.000 0.477 437 S N 0.525 115.782 115.700 -0.737 0.000 2.625 437 S HA 0.927 5.397 4.470 0.000 0.000 0.271 437 S C -1.156 173.283 174.600 -0.268 0.000 1.161 437 S CA -0.716 57.280 58.200 -0.341 0.000 0.820 437 S CB 2.180 65.293 63.200 -0.145 0.000 1.137 437 S HN 1.001 nan 8.310 nan 0.000 0.470 438 M N 0.896 120.335 119.600 -0.268 0.000 2.490 438 M HA 0.532 5.012 4.480 0.000 0.000 0.286 438 M C -2.401 173.846 176.300 -0.089 0.000 1.185 438 M CA -0.900 54.264 55.300 -0.227 0.000 0.912 438 M CB 1.279 33.733 32.600 -0.244 0.000 1.744 438 M HN 0.798 nan 8.290 nan 0.000 0.494 439 F N 3.198 123.125 119.950 -0.038 0.000 2.472 439 F HA 0.435 4.962 4.527 0.000 0.000 0.364 439 F C 1.534 177.300 175.800 -0.055 0.000 1.090 439 F CA 0.453 58.430 58.000 -0.039 0.000 1.188 439 F CB 1.271 40.258 39.000 -0.021 0.000 1.105 439 F HN 0.892 nan 8.300 nan 0.000 0.536 440 T N 1.745 116.386 114.554 0.145 0.000 3.044 440 T HA 0.116 4.466 4.350 0.000 0.000 0.250 440 T C 0.274 174.952 174.700 -0.037 0.000 1.081 440 T CA 0.224 62.334 62.100 0.018 0.000 1.040 440 T CB -0.093 68.767 68.868 -0.014 0.000 0.962 440 T HN 0.558 nan 8.240 nan 0.000 0.506 441 N N -1.024 117.647 118.700 -0.049 0.000 3.171 441 N HA 0.488 5.228 4.740 0.000 0.000 0.239 441 N C -2.408 173.010 175.510 -0.154 0.000 1.275 441 N CA -0.604 52.387 53.050 -0.099 0.000 0.920 441 N CB 1.121 39.554 38.487 -0.091 0.000 1.554 441 N HN 0.125 nan 8.380 nan 0.000 0.504 442 I N 1.370 121.843 120.570 -0.161 0.000 2.534 442 I HA 0.381 4.551 4.170 0.000 0.000 0.288 442 I C -1.597 174.431 176.117 -0.148 0.000 1.077 442 I CA -0.501 60.682 61.300 -0.195 0.000 1.051 442 I CB 1.576 39.419 38.000 -0.261 0.000 1.234 442 I HN 0.550 nan 8.210 nan 0.000 0.425 443 D N 5.276 125.601 120.400 -0.124 0.000 2.479 443 D HA 0.143 4.783 4.640 0.000 0.000 0.247 443 D C 1.294 177.552 176.300 -0.069 0.000 1.119 443 D CA -0.089 53.860 54.000 -0.085 0.000 0.922 443 D CB 1.114 41.874 40.800 -0.065 0.000 1.014 443 D HN 0.704 nan 8.370 nan 0.000 0.510 444 T N 0.120 114.631 114.554 -0.073 0.000 2.759 444 T HA -0.231 4.119 4.350 0.000 0.000 0.269 444 T C 2.016 176.713 174.700 -0.005 0.000 1.042 444 T CA 1.930 64.009 62.100 -0.034 0.000 1.140 444 T CB -0.204 68.645 68.868 -0.032 0.000 0.864 444 T HN 0.334 nan 8.240 nan 0.000 0.455 445 K N 2.448 122.840 120.400 -0.013 0.000 1.965 445 K HA -0.025 4.295 4.320 0.000 0.000 0.214 445 K C 2.199 178.796 176.600 -0.005 0.000 1.046 445 K CA 1.697 57.981 56.287 -0.004 0.000 0.944 445 K CB -1.486 31.009 32.500 -0.008 0.000 0.726 445 K HN 0.556 nan 8.250 nan 0.000 0.441 446 N N -0.550 118.142 118.700 -0.014 0.000 2.571 446 N HA -0.027 4.713 4.740 0.000 0.000 0.189 446 N C 0.455 175.956 175.510 -0.014 0.000 1.154 446 N CA 1.272 54.314 53.050 -0.014 0.000 0.907 446 N CB -0.568 37.907 38.487 -0.020 0.000 0.977 446 N HN 0.914 nan 8.380 nan 0.000 0.449 447 H N -0.985 118.077 119.070 -0.014 0.000 2.827 447 H HA -0.110 4.446 4.556 0.000 0.000 0.330 447 H C 0.484 175.794 175.328 -0.029 0.000 1.236 447 H CA 0.747 56.789 56.048 -0.009 0.000 1.165 447 H CB -2.626 27.139 29.762 0.006 0.000 1.532 447 H HN 0.400 nan 8.280 nan 0.000 0.434 448 T N -2.248 112.273 114.554 -0.055 0.000 2.901 448 T HA 0.896 5.246 4.350 0.000 0.000 0.293 448 T C 0.247 174.868 174.700 -0.132 0.000 1.084 448 T CA -0.032 62.022 62.100 -0.076 0.000 1.008 448 T CB 2.318 71.150 68.868 -0.060 0.000 1.170 448 T HN 2.029 nan 8.240 nan 0.000 0.509 449 V N -1.833 117.984 119.914 -0.162 0.000 3.130 449 V HA 0.858 4.978 4.120 0.000 0.000 0.310 449 V C -1.053 174.938 176.094 -0.171 0.000 1.158 449 V CA -1.106 61.035 62.300 -0.266 0.000 1.029 449 V CB 1.797 33.298 31.823 -0.536 0.000 1.057 449 V HN 1.266 nan 8.190 nan 0.000 0.436 450 E N 1.298 121.410 120.200 -0.147 0.000 2.234 450 E HA 0.492 4.842 4.350 0.000 0.000 0.266 450 E C -1.286 175.392 176.600 0.129 0.000 0.877 450 E CA -0.642 55.745 56.400 -0.022 0.000 0.758 450 E CB 2.260 31.936 29.700 -0.040 0.000 1.170 450 E HN 0.859 nan 8.360 nan 0.000 0.415 451 Q N 3.428 123.324 119.800 0.161 0.000 2.363 451 Q HA 0.288 4.628 4.340 0.000 0.000 0.265 451 Q C -1.378 174.663 176.000 0.068 0.000 1.032 451 Q CA -0.570 55.362 55.803 0.215 0.000 0.746 451 Q CB 1.548 30.444 28.738 0.263 0.000 1.237 451 Q HN 0.488 nan 8.270 nan 0.000 0.475 452 T N 5.136 119.693 114.554 0.006 0.000 2.749 452 T HA 0.422 4.772 4.350 0.000 0.000 0.295 452 T C 0.069 174.668 174.700 -0.169 0.000 0.936 452 T CA -0.057 62.012 62.100 -0.051 0.000 1.060 452 T CB 0.197 69.015 68.868 -0.084 0.000 0.904 452 T HN 0.480 nan 8.240 nan 0.000 0.500 453 I N 2.908 123.422 120.570 -0.094 0.000 2.562 453 I HA 0.413 4.583 4.170 0.000 0.000 0.301 453 I C -0.936 175.165 176.117 -0.028 0.000 1.003 453 I CA -1.146 60.080 61.300 -0.123 0.000 1.127 453 I CB 1.567 39.556 38.000 -0.019 0.000 1.304 453 I HN 0.460 nan 8.210 nan 0.000 0.446 454 Y N 5.361 125.594 120.300 -0.112 0.000 2.341 454 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 454 Y C -0.140 175.688 175.900 -0.119 0.000 0.965 454 Y CA -1.270 56.770 58.100 -0.101 0.000 1.108 454 Y CB 1.427 39.798 38.460 -0.148 0.000 1.180 454 Y HN 0.163 nan 8.280 nan 0.000 0.458 455 I N 3.526 124.144 120.570 0.079 0.000 2.378 455 I HA 0.148 4.318 4.170 0.000 0.000 0.291 455 I C 0.361 176.463 176.117 -0.024 0.000 0.992 455 I CA -1.024 60.251 61.300 -0.043 0.000 1.154 455 I CB 1.078 38.960 38.000 -0.196 0.000 1.315 455 I HN 0.750 nan 8.210 nan 0.000 0.448 456 N N 7.604 126.273 118.700 -0.053 0.000 2.669 456 N HA -0.139 4.601 4.740 0.000 0.000 0.266 456 N C -1.865 173.589 175.510 -0.092 0.000 1.024 456 N CA 0.344 53.361 53.050 -0.054 0.000 0.766 456 N CB -0.214 38.279 38.487 0.010 0.000 0.898 456 N HN 0.438 nan 8.380 nan 0.000 0.548 457 P HA -0.066 nan 4.420 nan 0.000 0.227 457 P C 1.455 178.622 177.300 -0.222 0.000 1.161 457 P CA 0.594 63.580 63.100 -0.189 0.000 0.788 457 P CB 0.205 31.790 31.700 -0.191 0.000 0.822 458 L N -0.913 120.126 121.223 -0.306 0.000 2.552 458 L HA 0.093 4.433 4.340 0.000 0.000 0.227 458 L C 0.525 177.201 176.870 -0.323 0.000 1.146 458 L CA 0.230 54.821 54.840 -0.416 0.000 0.858 458 L CB -0.734 40.827 42.059 -0.830 0.000 0.969 458 L HN -0.069 nan 8.230 nan 0.000 0.451 459 R N -0.632 119.746 120.500 -0.203 0.000 2.983 459 R HA -0.182 4.158 4.340 0.000 0.000 0.272 459 R C -1.250 175.114 176.300 0.106 0.000 0.926 459 R CA 0.129 56.200 56.100 -0.048 0.000 0.667 459 R CB -1.614 28.663 30.300 -0.039 0.000 1.540 459 R HN 0.080 nan 8.270 nan 0.000 0.467 460 Y N -0.556 119.746 120.300 0.004 0.000 2.534 460 Y HA 0.362 4.912 4.550 0.000 0.000 0.329 460 Y C 1.046 176.958 175.900 0.020 0.000 1.154 460 Y CA -1.774 56.333 58.100 0.010 0.000 1.192 460 Y CB 1.974 40.440 38.460 0.011 0.000 1.275 460 Y HN 0.107 nan 8.280 nan 0.000 0.491 461 S N 1.628 117.422 115.700 0.157 0.000 2.955 461 S HA 0.507 4.977 4.470 0.000 0.000 0.294 461 S C -0.189 174.457 174.600 0.077 0.000 1.198 461 S CA -0.615 57.640 58.200 0.092 0.000 1.008 461 S CB -0.602 62.627 63.200 0.049 0.000 1.279 461 S HN 0.588 nan 8.310 nan 0.000 0.508 462 A N 3.165 126.045 122.820 0.100 0.000 2.310 462 A HA 0.615 4.935 4.320 0.000 0.000 0.300 462 A C 0.585 178.208 177.584 0.065 0.000 1.269 462 A CA -0.713 51.372 52.037 0.081 0.000 0.909 462 A CB -0.187 18.864 19.000 0.084 0.000 1.144 462 A HN 0.698 nan 8.150 nan 0.000 0.540 463 K N 1.492 121.925 120.400 0.055 0.000 2.218 463 K HA 0.592 4.912 4.320 0.000 0.000 0.276 463 K C 0.914 177.546 176.600 0.053 0.000 1.022 463 K CA 0.639 56.957 56.287 0.052 0.000 0.946 463 K CB -0.454 32.072 32.500 0.044 0.000 1.000 463 K HN 2.279 nan 8.250 nan 0.000 0.468 464 E N 0.117 120.346 120.200 0.049 0.000 2.971 464 E HA -0.177 4.173 4.350 0.000 0.000 0.271 464 E C 0.567 177.195 176.600 0.046 0.000 1.053 464 E CA 1.541 57.966 56.400 0.042 0.000 0.817 464 E CB -2.904 26.815 29.700 0.032 0.000 1.410 464 E HN 1.300 nan 8.360 nan 0.000 0.445 465 T N 1.578 116.168 114.554 0.059 0.000 2.656 465 T HA 0.158 4.508 4.350 0.000 0.000 0.258 465 T C 0.251 175.015 174.700 0.107 0.000 1.020 465 T CA 0.725 62.858 62.100 0.055 0.000 1.191 465 T CB -0.044 68.837 68.868 0.021 0.000 1.004 465 T HN 0.659 nan 8.240 nan 0.000 0.498 466 N N 2.571 121.310 118.700 0.066 0.000 2.269 466 N HA 0.468 5.208 4.740 0.000 0.000 0.304 466 N C -1.521 174.037 175.510 0.080 0.000 1.072 466 N CA -0.565 52.544 53.050 0.100 0.000 0.802 466 N CB 2.037 40.533 38.487 0.015 0.000 1.348 466 N HN 0.282 nan 8.380 nan 0.000 0.484 467 V N 3.152 123.159 119.914 0.155 0.000 2.656 467 V HA 0.443 4.563 4.120 0.000 0.000 0.307 467 V C -0.344 175.812 176.094 0.103 0.000 1.051 467 V CA -0.973 61.393 62.300 0.110 0.000 0.893 467 V CB 1.738 33.643 31.823 0.136 0.000 0.999 467 V HN 0.758 nan 8.190 nan 0.000 0.426 468 N N 4.922 123.659 118.700 0.062 0.000 2.346 468 N HA 0.503 5.243 4.740 0.000 0.000 0.289 468 N C -1.379 174.161 175.510 0.050 0.000 1.027 468 N CA -0.452 52.627 53.050 0.048 0.000 0.864 468 N CB 1.934 40.437 38.487 0.027 0.000 1.370 468 N HN 0.623 nan 8.380 nan 0.000 0.481 469 I N 1.820 122.421 120.570 0.050 0.000 2.359 469 I HA 0.163 4.333 4.170 0.000 0.000 0.284 469 I C 0.365 176.510 176.117 0.046 0.000 1.018 469 I CA -0.648 60.684 61.300 0.053 0.000 1.173 469 I CB 1.373 39.409 38.000 0.060 0.000 1.326 469 I HN 0.358 nan 8.210 nan 0.000 0.462 470 S N 3.695 119.422 115.700 0.045 0.000 2.462 470 S HA 0.493 4.963 4.470 0.000 0.000 0.294 470 S C 1.086 175.715 174.600 0.048 0.000 1.144 470 S CA -0.390 57.834 58.200 0.040 0.000 1.088 470 S CB 1.547 64.767 63.200 0.034 0.000 1.009 470 S HN 0.797 nan 8.310 nan 0.000 0.484 471 G N 3.323 112.149 108.800 0.044 0.000 2.712 471 G HA2 0.026 3.986 3.960 0.000 0.000 0.212 471 G HA3 0.026 3.986 3.960 0.000 0.000 0.212 471 G C 0.157 175.084 174.900 0.045 0.000 1.142 471 G CA -0.214 44.916 45.100 0.049 0.000 0.789 471 G HN 0.684 nan 8.290 nan 0.000 0.535 472 N N 1.353 120.075 118.700 0.036 0.000 2.406 472 N HA 0.437 5.177 4.740 0.000 0.000 0.251 472 N C 0.256 175.785 175.510 0.032 0.000 1.069 472 N CA 0.053 53.121 53.050 0.031 0.000 0.947 472 N CB 1.647 40.148 38.487 0.024 0.000 1.111 472 N HN 0.159 nan 8.380 nan 0.000 0.497 473 G N -0.897 107.923 108.800 0.034 0.000 2.685 473 G HA2 0.447 4.407 3.960 0.000 0.000 0.298 473 G HA3 0.447 4.407 3.960 0.000 0.000 0.298 473 G C 0.432 175.346 174.900 0.023 0.000 1.277 473 G CA -0.339 44.780 45.100 0.031 0.000 0.986 473 G HN 0.405 nan 8.290 nan 0.000 0.487 474 D N -2.119 118.292 120.400 0.018 0.000 2.323 474 D HA 0.375 5.015 4.640 0.000 0.000 0.209 474 D C 1.556 177.864 176.300 0.014 0.000 0.973 474 D CA 1.925 55.933 54.000 0.012 0.000 0.874 474 D CB -0.056 40.747 40.800 0.005 0.000 0.930 474 D HN 0.790 nan 8.370 nan 0.000 0.521 475 E N -1.637 118.576 120.200 0.022 0.000 2.568 475 E HA 0.543 4.893 4.350 0.000 0.000 0.220 475 E C 1.157 177.779 176.600 0.036 0.000 0.869 475 E CA 0.756 57.171 56.400 0.025 0.000 1.268 475 E CB 0.751 30.465 29.700 0.025 0.000 1.252 475 E HN 0.859 nan 8.360 nan 0.000 0.606 476 G N -0.595 108.233 108.800 0.047 0.000 2.694 476 G HA2 0.624 4.584 3.960 0.000 0.000 0.246 476 G HA3 0.624 4.584 3.960 0.000 0.000 0.246 476 G C -0.352 174.583 174.900 0.059 0.000 1.205 476 G CA 0.591 45.725 45.100 0.057 0.000 0.891 476 G HN 1.215 nan 8.290 nan 0.000 0.515 477 S N -2.152 113.592 115.700 0.074 0.000 2.663 477 S HA 0.806 5.277 4.470 0.000 0.000 0.264 477 S C -0.787 173.856 174.600 0.072 0.000 1.112 477 S CA 0.342 58.582 58.200 0.067 0.000 0.823 477 S CB 1.329 64.555 63.200 0.043 0.000 1.111 477 S HN 2.242 nan 8.310 nan 0.000 0.476 478 T N -1.715 112.875 114.554 0.060 0.000 2.769 478 T HA 0.681 5.031 4.350 0.000 0.000 0.306 478 T C -1.534 173.187 174.700 0.035 0.000 1.400 478 T CA -0.943 61.186 62.100 0.048 0.000 1.007 478 T CB 0.832 69.742 68.868 0.069 0.000 1.392 478 T HN 0.808 nan 8.240 nan 0.000 0.500 479 I N 1.309 121.894 120.570 0.024 0.000 2.359 479 I HA 0.593 4.763 4.170 0.000 0.000 0.284 479 I C 0.258 176.386 176.117 0.017 0.000 1.018 479 I CA -0.898 60.413 61.300 0.018 0.000 1.173 479 I CB 1.145 39.152 38.000 0.011 0.000 1.326 479 I HN 0.866 nan 8.210 nan 0.000 0.462 480 I N 4.804 125.386 120.570 0.020 0.000 2.304 480 I HA 0.674 4.844 4.170 0.000 0.000 0.291 480 I C -0.357 175.765 176.117 0.010 0.000 1.018 480 I CA -0.124 61.186 61.300 0.018 0.000 1.260 480 I CB 0.907 38.922 38.000 0.024 0.000 1.390 480 I HN 0.746 nan 8.210 nan 0.000 0.475 481 D N 2.523 122.926 120.400 0.005 0.000 2.838 481 D HA 0.463 5.103 4.640 0.000 0.000 0.334 481 D C 0.732 177.030 176.300 -0.003 0.000 1.315 481 D CA 0.472 54.472 54.000 0.001 0.000 0.917 481 D CB 0.414 41.214 40.800 0.001 0.000 1.435 481 D HN 0.469 nan 8.370 nan 0.000 0.517 482 D N -0.911 119.486 120.400 -0.006 0.000 2.271 482 D HA -0.166 4.474 4.640 0.000 0.000 0.207 482 D C 1.663 177.957 176.300 -0.010 0.000 0.983 482 D CA 2.624 56.619 54.000 -0.009 0.000 0.878 482 D CB -0.528 40.266 40.800 -0.010 0.000 0.920 482 D HN 0.461 nan 8.370 nan 0.000 0.479 483 S N -1.108 114.587 115.700 -0.008 0.000 2.470 483 S HA 0.058 4.528 4.470 0.000 0.000 0.225 483 S C 1.289 175.883 174.600 -0.010 0.000 1.006 483 S CA 0.803 58.998 58.200 -0.009 0.000 0.934 483 S CB -0.414 62.781 63.200 -0.008 0.000 0.778 483 S HN 0.398 nan 8.310 nan 0.000 0.517 484 T N 3.404 117.953 114.554 -0.007 0.000 2.933 484 T HA 0.257 4.607 4.350 0.000 0.000 0.306 484 T C -0.028 174.667 174.700 -0.008 0.000 1.045 484 T CA 0.387 62.484 62.100 -0.005 0.000 1.143 484 T CB -0.035 68.835 68.868 0.003 0.000 1.003 484 T HN 0.310 nan 8.240 nan 0.000 0.540 485 I N 4.102 124.667 120.570 -0.009 0.000 2.339 485 I HA 0.440 4.610 4.170 0.000 0.000 0.290 485 I C -0.038 176.074 176.117 -0.007 0.000 0.994 485 I CA -0.498 60.793 61.300 -0.014 0.000 1.191 485 I CB 1.008 38.996 38.000 -0.020 0.000 1.343 485 I HN 0.441 nan 8.210 nan 0.000 0.458 486 I N 6.152 126.716 120.570 -0.010 0.000 2.389 486 I HA 0.537 4.707 4.170 0.000 0.000 0.288 486 I C 0.195 176.307 176.117 -0.009 0.000 0.999 486 I CA -0.384 60.917 61.300 0.001 0.000 1.129 486 I CB 1.463 39.462 38.000 -0.003 0.000 1.288 486 I HN 0.660 nan 8.210 nan 0.000 0.444 487 K N 4.898 125.309 120.400 0.020 0.000 2.340 487 K HA 0.952 5.272 4.320 0.000 0.000 0.244 487 K C -1.197 175.443 176.600 0.066 0.000 0.973 487 K CA -0.572 55.713 56.287 -0.003 0.000 0.828 487 K CB 2.422 34.949 32.500 0.044 0.000 1.226 487 K HN 0.363 nan 8.250 nan 0.000 0.437 488 V N 0.985 120.847 119.914 -0.087 0.000 2.932 488 V HA 0.704 4.824 4.120 0.000 0.000 0.307 488 V C -1.764 174.255 176.094 -0.126 0.000 1.147 488 V CA -1.031 61.326 62.300 0.095 0.000 0.951 488 V CB 1.704 33.593 31.823 0.110 0.000 1.031 488 V HN 0.875 nan 8.190 nan 0.000 0.426 489 Y N 0.903 121.360 120.300 0.262 0.000 2.524 489 Y HA 0.759 5.309 4.550 0.000 0.000 0.347 489 Y C 0.255 176.318 175.900 0.270 0.000 1.005 489 Y CA -0.979 57.264 58.100 0.240 0.000 1.025 489 Y CB 1.955 40.559 38.460 0.240 0.000 1.275 489 Y HN 0.641 nan 8.280 nan 0.000 0.460 490 K N 1.349 121.914 120.400 0.274 0.000 2.235 490 K HA 0.760 5.080 4.320 0.000 0.000 0.266 490 K C -0.973 175.556 176.600 -0.119 0.000 0.980 490 K CA -0.780 55.463 56.287 -0.074 0.000 0.849 490 K CB 0.823 33.267 32.500 -0.094 0.000 1.098 490 K HN 0.563 nan 8.250 nan 0.000 0.445 491 V N 2.724 122.493 119.914 -0.241 0.000 2.488 491 V HA 0.445 4.565 4.120 0.000 0.000 0.277 491 V C 1.480 177.474 176.094 -0.167 0.000 1.046 491 V CA -0.500 61.702 62.300 -0.163 0.000 0.986 491 V CB 0.937 32.651 31.823 -0.182 0.000 0.989 491 V HN 1.024 nan 8.190 nan 0.000 0.475 492 G N 2.676 111.415 108.800 -0.102 0.000 2.712 492 G HA2 0.078 4.038 3.960 0.000 0.000 0.258 492 G HA3 0.078 4.038 3.960 0.000 0.000 0.258 492 G C 0.507 175.355 174.900 -0.086 0.000 1.241 492 G CA -0.260 44.791 45.100 -0.082 0.000 0.923 492 G HN 0.773 nan 8.290 nan 0.000 0.548 493 D N -0.374 119.988 120.400 -0.063 0.000 2.277 493 D HA -0.077 4.563 4.640 0.000 0.000 0.208 493 D C 2.255 178.524 176.300 -0.051 0.000 0.962 493 D CA 1.212 55.179 54.000 -0.056 0.000 0.865 493 D CB -0.005 40.773 40.800 -0.038 0.000 0.939 493 D HN 0.520 nan 8.370 nan 0.000 0.510 494 N N 0.679 119.350 118.700 -0.048 0.000 2.373 494 N HA -0.029 4.711 4.740 0.000 0.000 0.181 494 N C 1.007 176.484 175.510 -0.054 0.000 1.082 494 N CA 0.105 53.129 53.050 -0.044 0.000 0.885 494 N CB -0.102 38.365 38.487 -0.034 0.000 0.977 494 N HN 0.192 nan 8.380 nan 0.000 0.462 495 Q N 0.318 120.078 119.800 -0.067 0.000 2.260 495 Q HA 0.417 4.757 4.340 0.000 0.000 0.242 495 Q C -1.084 174.854 176.000 -0.103 0.000 0.932 495 Q CA -0.593 55.161 55.803 -0.081 0.000 0.891 495 Q CB 0.961 29.648 28.738 -0.084 0.000 1.222 495 Q HN 0.385 nan 8.270 nan 0.000 0.453 496 N N 1.571 120.205 118.700 -0.111 0.000 2.410 496 N HA 0.313 5.053 4.740 0.000 0.000 0.287 496 N C -1.168 174.240 175.510 -0.170 0.000 1.044 496 N CA -0.403 52.566 53.050 -0.135 0.000 0.881 496 N CB 1.557 39.984 38.487 -0.100 0.000 1.405 496 N HN 0.424 nan 8.380 nan 0.000 0.490 497 L N 3.252 124.315 121.223 -0.266 0.000 2.455 497 L HA 0.199 4.539 4.340 0.000 0.000 0.272 497 L C -1.460 175.271 176.870 -0.232 0.000 1.174 497 L CA -1.128 53.488 54.840 -0.373 0.000 0.869 497 L CB 0.159 41.691 42.059 -0.878 0.000 1.130 497 L HN 0.253 nan 8.230 nan 0.000 0.474 498 P HA 0.011 nan 4.420 nan 0.000 0.271 498 P C -0.418 176.896 177.300 0.023 0.000 1.220 498 P CA -0.328 62.758 63.100 -0.024 0.000 0.768 498 P CB 0.913 32.618 31.700 0.008 0.000 0.848 499 D N 1.563 121.962 120.400 -0.001 0.000 2.309 499 D HA -0.125 4.515 4.640 0.000 0.000 0.212 499 D C 1.821 178.006 176.300 -0.191 0.000 0.968 499 D CA 1.433 55.445 54.000 0.020 0.000 0.882 499 D CB -0.197 40.673 40.800 0.118 0.000 0.918 499 D HN 0.478 nan 8.370 nan 0.000 0.503 500 S N 0.715 116.176 115.700 -0.399 0.000 2.442 500 S HA -0.231 4.239 4.470 0.000 0.000 0.236 500 S C 1.148 175.652 174.600 -0.160 0.000 1.007 500 S CA 0.736 58.511 58.200 -0.709 0.000 0.965 500 S CB -0.188 62.824 63.200 -0.315 0.000 0.773 500 S HN 0.187 nan 8.310 nan 0.000 0.504 501 N N 1.235 119.920 118.700 -0.026 0.000 2.780 501 N HA -0.194 4.546 4.740 0.000 0.000 0.248 501 N C -0.318 175.087 175.510 -0.175 0.000 1.102 501 N CA 0.912 53.841 53.050 -0.201 0.000 0.697 501 N CB -1.174 37.073 38.487 -0.400 0.000 1.028 501 N HN 0.856 nan 8.380 nan 0.000 0.554 502 R N 0.804 121.300 120.500 -0.007 0.000 2.512 502 R HA 0.364 4.704 4.340 0.000 0.000 0.291 502 R C -0.780 175.538 176.300 0.030 0.000 1.097 502 R CA -0.698 55.398 56.100 -0.008 0.000 0.940 502 R CB 0.580 30.901 30.300 0.036 0.000 1.198 502 R HN 0.015 nan 8.270 nan 0.000 0.429 503 I N 5.596 126.103 120.570 -0.104 0.000 2.342 503 I HA 0.142 4.312 4.170 0.000 0.000 0.291 503 I C 0.134 176.067 176.117 -0.306 0.000 1.010 503 I CA -0.202 60.915 61.300 -0.305 0.000 1.308 503 I CB 0.941 38.373 38.000 -0.948 0.000 1.400 503 I HN 0.808 nan 8.210 nan 0.000 0.488 504 Y N 2.284 122.452 120.300 -0.220 0.000 2.481 504 Y HA 0.106 4.656 4.550 0.000 0.000 0.258 504 Y C 0.732 176.575 175.900 -0.094 0.000 1.103 504 Y CA 0.044 58.082 58.100 -0.103 0.000 1.287 504 Y CB 0.455 38.876 38.460 -0.065 0.000 1.108 504 Y HN 0.477 nan 8.280 nan 0.000 0.529 505 D N -1.403 118.957 120.400 -0.066 0.000 2.517 505 D HA 0.106 4.746 4.640 0.000 0.000 0.263 505 D C -0.276 175.941 176.300 -0.138 0.000 1.233 505 D CA -0.429 53.545 54.000 -0.043 0.000 0.849 505 D CB -0.391 40.403 40.800 -0.010 0.000 1.261 505 D HN 0.054 nan 8.370 nan 0.000 0.516 506 Y N 0.682 120.929 120.300 -0.089 0.000 2.716 506 Y HA -0.086 4.464 4.550 0.000 0.000 0.302 506 Y C 2.447 178.336 175.900 -0.018 0.000 1.160 506 Y CA 0.765 58.753 58.100 -0.187 0.000 1.362 506 Y CB 0.004 38.254 38.460 -0.350 0.000 0.988 506 Y HN 0.278 nan 8.280 nan 0.000 0.546 507 S N 0.517 116.282 115.700 0.108 0.000 2.382 507 S HA -0.190 4.280 4.470 0.000 0.000 0.228 507 S C 2.027 176.676 174.600 0.083 0.000 1.027 507 S CA 1.424 59.688 58.200 0.107 0.000 0.991 507 S CB -0.124 63.119 63.200 0.071 0.000 0.823 507 S HN 0.623 nan 8.310 nan 0.000 0.469 508 E N -0.672 119.550 120.200 0.036 0.000 2.368 508 E HA 0.420 4.770 4.350 0.000 0.000 0.188 508 E C -0.004 176.616 176.600 0.033 0.000 1.061 508 E CA 0.206 56.620 56.400 0.023 0.000 0.933 508 E CB -1.071 28.623 29.700 -0.010 0.000 1.091 508 E HN 0.759 nan 8.360 nan 0.000 0.458 509 Y N -1.153 119.202 120.300 0.092 0.000 2.686 509 Y HA 0.776 5.326 4.550 0.000 0.000 0.330 509 Y C -0.132 175.892 175.900 0.206 0.000 1.082 509 Y CA -1.045 57.136 58.100 0.134 0.000 1.158 509 Y CB 0.885 39.440 38.460 0.158 0.000 1.333 509 Y HN 0.223 nan 8.280 nan 0.000 0.519 510 E N 2.228 122.545 120.200 0.195 0.000 2.081 510 E HA 0.252 4.602 4.350 0.000 0.000 0.276 510 E C -1.543 175.140 176.600 0.139 0.000 0.950 510 E CA -0.616 55.869 56.400 0.141 0.000 0.776 510 E CB 0.530 30.277 29.700 0.078 0.000 1.094 510 E HN 0.666 nan 8.360 nan 0.000 0.402 511 D N 4.355 124.783 120.400 0.047 0.000 2.358 511 D HA -0.020 4.620 4.640 0.000 0.000 0.258 511 D C 0.393 176.603 176.300 -0.149 0.000 1.223 511 D CA -0.151 53.697 54.000 -0.252 0.000 0.886 511 D CB 1.464 42.109 40.800 -0.259 0.000 1.120 511 D HN 0.315 nan 8.370 nan 0.000 0.482 512 V N 1.491 121.319 119.914 -0.143 0.000 3.176 512 V HA 0.275 4.395 4.120 0.000 0.000 0.332 512 V C 0.385 176.426 176.094 -0.089 0.000 1.414 512 V CA -0.447 61.827 62.300 -0.044 0.000 1.133 512 V CB -0.319 31.557 31.823 0.088 0.000 1.088 512 V HN 0.395 nan 8.190 nan 0.000 0.473 513 T N 3.595 118.050 114.554 -0.166 0.000 2.871 513 T HA 0.111 4.461 4.350 0.000 0.000 0.296 513 T C 0.018 174.648 174.700 -0.117 0.000 0.998 513 T CA 0.914 62.924 62.100 -0.151 0.000 1.162 513 T CB -0.276 68.486 68.868 -0.178 0.000 0.947 513 T HN 0.796 nan 8.240 nan 0.000 0.536 514 N N 2.281 120.908 118.700 -0.121 0.000 2.533 514 N HA 0.107 4.847 4.740 0.000 0.000 0.289 514 N C 0.005 175.448 175.510 -0.112 0.000 1.103 514 N CA -0.588 52.399 53.050 -0.106 0.000 0.877 514 N CB 1.232 39.656 38.487 -0.107 0.000 1.419 514 N HN 0.376 nan 8.380 nan 0.000 0.517 515 D N 2.090 122.438 120.400 -0.087 0.000 2.263 515 D HA -0.135 4.505 4.640 0.000 0.000 0.208 515 D C 0.507 176.759 176.300 -0.081 0.000 0.971 515 D CA 1.042 54.995 54.000 -0.079 0.000 0.867 515 D CB 0.262 41.027 40.800 -0.059 0.000 0.929 515 D HN 0.630 nan 8.370 nan 0.000 0.492 516 D N -0.625 119.727 120.400 -0.080 0.000 2.265 516 D HA -0.196 4.444 4.640 0.000 0.000 0.208 516 D C 1.845 178.091 176.300 -0.090 0.000 0.977 516 D CA 0.979 54.935 54.000 -0.074 0.000 0.871 516 D CB -0.495 40.265 40.800 -0.067 0.000 0.925 516 D HN 0.559 nan 8.370 nan 0.000 0.485 517 Y N -0.650 119.575 120.300 -0.125 0.000 2.462 517 Y HA 0.628 5.178 4.550 0.000 0.000 0.261 517 Y C 1.401 177.210 175.900 -0.152 0.000 1.146 517 Y CA 0.124 58.130 58.100 -0.156 0.000 1.283 517 Y CB -0.132 38.186 38.460 -0.236 0.000 1.090 517 Y HN 0.078 nan 8.280 nan 0.000 0.526 518 A N 1.606 124.352 122.820 -0.123 0.000 2.621 518 A HA 0.603 4.923 4.320 0.000 0.000 0.329 518 A C 0.338 177.886 177.584 -0.060 0.000 1.458 518 A CA 0.239 52.221 52.037 -0.091 0.000 1.052 518 A CB -1.012 17.940 19.000 -0.080 0.000 1.142 518 A HN 1.159 nan 8.150 nan 0.000 0.523 519 Q N 0.675 120.444 119.800 -0.051 0.000 2.243 519 Q HA 0.687 5.027 4.340 0.000 0.000 0.252 519 Q C 0.101 176.085 176.000 -0.025 0.000 0.909 519 Q CA -0.052 55.729 55.803 -0.037 0.000 0.922 519 Q CB 0.534 29.250 28.738 -0.037 0.000 1.215 519 Q HN 2.180 nan 8.270 nan 0.000 0.427 520 L N 1.204 122.415 121.223 -0.020 0.000 2.467 520 L HA 0.801 5.141 4.340 0.000 0.000 0.270 520 L C 0.971 177.835 176.870 -0.010 0.000 1.205 520 L CA 0.207 55.040 54.840 -0.012 0.000 0.828 520 L CB 0.222 42.275 42.059 -0.010 0.000 1.101 520 L HN 1.230 nan 8.230 nan 0.000 0.479 521 G N -0.867 107.930 108.800 -0.005 0.000 2.705 521 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 521 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 521 G C 0.701 175.600 174.900 -0.002 0.000 1.315 521 G CA 0.391 45.488 45.100 -0.004 0.000 1.045 521 G HN 1.516 nan 8.290 nan 0.000 0.517 522 N N -2.298 116.401 118.700 -0.001 0.000 2.336 522 N HA 0.317 5.057 4.740 0.000 0.000 0.189 522 N C 0.807 176.320 175.510 0.004 0.000 1.113 522 N CA 0.823 53.873 53.050 0.001 0.000 0.858 522 N CB -0.287 38.200 38.487 0.000 0.000 0.970 522 N HN 1.081 nan 8.380 nan 0.000 0.471 523 N N 0.704 119.407 118.700 0.007 0.000 2.711 523 N HA 0.364 5.104 4.740 0.000 0.000 0.263 523 N C 0.156 175.673 175.510 0.013 0.000 1.667 523 N CA -0.151 52.905 53.050 0.010 0.000 0.785 523 N CB -0.334 38.160 38.487 0.012 0.000 1.231 523 N HN 0.306 nan 8.380 nan 0.000 0.503 524 N N 0.580 119.287 118.700 0.012 0.000 2.696 524 N HA -0.191 4.550 4.740 0.000 0.000 0.249 524 N C -0.659 174.863 175.510 0.019 0.000 1.090 524 N CA 1.802 54.861 53.050 0.015 0.000 0.716 524 N CB -0.764 37.734 38.487 0.018 0.000 1.020 524 N HN 0.952 nan 8.380 nan 0.000 0.548 525 D N -2.334 118.075 120.400 0.016 0.000 2.758 525 D HA 0.734 5.374 4.640 0.000 0.000 0.279 525 D C -0.274 176.035 176.300 0.014 0.000 1.111 525 D CA -0.705 53.307 54.000 0.019 0.000 1.109 525 D CB 1.351 42.163 40.800 0.021 0.000 1.428 525 D HN -0.060 nan 8.370 nan 0.000 0.586 526 V N -0.695 119.230 119.914 0.017 0.000 3.120 526 V HA 0.545 4.666 4.120 0.000 0.000 0.303 526 V C -1.983 174.119 176.094 0.014 0.000 1.238 526 V CA -0.685 61.621 62.300 0.010 0.000 1.008 526 V CB 2.109 33.938 31.823 0.010 0.000 1.064 526 V HN 0.649 nan 8.190 nan 0.000 0.434 527 N N 4.026 122.727 118.700 0.001 0.000 2.319 527 N HA 0.713 5.453 4.740 0.000 0.000 0.305 527 N C -1.258 174.245 175.510 -0.011 0.000 1.103 527 N CA -0.284 52.769 53.050 0.006 0.000 0.815 527 N CB 2.243 40.724 38.487 -0.010 0.000 1.288 527 N HN 0.678 nan 8.380 nan 0.000 0.493 528 I N 0.263 120.844 120.570 0.019 0.000 2.466 528 I HA 0.328 4.498 4.170 0.000 0.000 0.289 528 I C 0.251 176.315 176.117 -0.088 0.000 1.026 528 I CA -0.836 60.415 61.300 -0.082 0.000 1.078 528 I CB 1.681 39.675 38.000 -0.010 0.000 1.249 528 I HN 0.519 nan 8.210 nan 0.000 0.429 529 N N 4.770 123.308 118.700 -0.271 0.000 2.437 529 N HA 0.518 5.258 4.740 0.000 0.000 0.259 529 N C -0.403 174.914 175.510 -0.323 0.000 0.983 529 N CA -0.465 52.489 53.050 -0.160 0.000 0.937 529 N CB 0.550 38.970 38.487 -0.111 0.000 1.122 529 N HN 0.507 nan 8.380 nan 0.000 0.499 530 F N 1.198 121.082 119.950 -0.109 0.000 2.724 530 F HA 0.455 4.982 4.527 0.000 0.000 0.306 530 F C 1.874 177.620 175.800 -0.090 0.000 1.100 530 F CA 0.258 58.167 58.000 -0.152 0.000 1.255 530 F CB 0.182 39.030 39.000 -0.253 0.000 1.072 530 F HN 0.872 nan 8.300 nan 0.000 0.589 531 G N 1.018 109.888 108.800 0.118 0.000 2.578 531 G HA2 -0.305 3.655 3.960 0.000 0.000 0.275 531 G HA3 -0.305 3.655 3.960 0.000 0.000 0.275 531 G C 0.230 175.180 174.900 0.084 0.000 1.271 531 G CA -0.155 44.988 45.100 0.072 0.000 0.941 531 G HN 0.740 nan 8.290 nan 0.000 0.564 532 N N -0.771 117.971 118.700 0.069 0.000 2.427 532 N HA 0.656 5.396 4.740 0.000 0.000 0.269 532 N C 0.407 175.977 175.510 0.101 0.000 1.235 532 N CA 1.449 54.544 53.050 0.074 0.000 0.934 532 N CB 0.110 38.632 38.487 0.059 0.000 1.121 532 N HN 2.197 nan 8.380 nan 0.000 0.480 533 I N -1.358 119.280 120.570 0.113 0.000 2.740 533 I HA 0.875 5.046 4.170 0.000 0.000 0.303 533 I C 0.809 177.018 176.117 0.153 0.000 1.044 533 I CA -0.090 61.313 61.300 0.171 0.000 1.064 533 I CB 1.424 39.534 38.000 0.183 0.000 1.249 533 I HN 0.834 nan 8.210 nan 0.000 0.433 534 D N 1.544 122.043 120.400 0.165 0.000 2.516 534 D HA 0.512 5.152 4.640 0.000 0.000 0.241 534 D C 0.420 176.763 176.300 0.072 0.000 1.246 534 D CA 0.981 55.047 54.000 0.110 0.000 0.808 534 D CB 0.326 41.174 40.800 0.079 0.000 1.147 534 D HN 0.797 nan 8.370 nan 0.000 0.527 535 S N 0.788 116.535 115.700 0.077 0.000 2.634 535 S HA 0.793 5.263 4.470 0.000 0.000 0.296 535 S C -2.897 171.638 174.600 -0.109 0.000 1.104 535 S CA -1.206 56.943 58.200 -0.084 0.000 0.920 535 S CB 2.294 65.356 63.200 -0.230 0.000 1.111 535 S HN 0.202 nan 8.310 nan 0.000 0.493 536 P HA 0.493 nan 4.420 nan 0.000 0.279 536 P C -1.489 175.711 177.300 -0.166 0.000 1.239 536 P CA -0.237 62.798 63.100 -0.108 0.000 0.789 536 P CB 0.230 31.825 31.700 -0.175 0.000 0.933 537 Y N 0.423 120.713 120.300 -0.017 0.000 2.605 537 Y HA 0.577 5.127 4.550 0.000 0.000 0.343 537 Y C 0.230 176.209 175.900 0.131 0.000 1.036 537 Y CA -0.887 57.258 58.100 0.075 0.000 1.065 537 Y CB 1.623 40.141 38.460 0.097 0.000 1.288 537 Y HN 0.127 nan 8.280 nan 0.000 0.481 538 I N 3.310 124.135 120.570 0.424 0.000 2.433 538 I HA 0.458 4.628 4.170 0.000 0.000 0.292 538 I C -0.995 175.370 176.117 0.413 0.000 1.001 538 I CA -0.606 60.932 61.300 0.398 0.000 1.119 538 I CB 1.674 39.908 38.000 0.389 0.000 1.289 538 I HN 0.352 nan 8.210 nan 0.000 0.438 539 I N 5.979 126.722 120.570 0.289 0.000 2.382 539 I HA 0.321 4.491 4.170 0.000 0.000 0.285 539 I C -0.205 176.009 176.117 0.163 0.000 1.007 539 I CA -0.612 60.831 61.300 0.238 0.000 1.142 539 I CB 1.461 39.574 38.000 0.188 0.000 1.289 539 I HN 0.526 nan 8.210 nan 0.000 0.453 540 K N 6.448 126.936 120.400 0.147 0.000 2.234 540 K HA 0.592 4.912 4.320 0.000 0.000 0.277 540 K C -1.380 175.240 176.600 0.034 0.000 1.038 540 K CA -0.417 55.894 56.287 0.040 0.000 0.888 540 K CB 1.467 33.898 32.500 -0.115 0.000 1.091 540 K HN 0.402 nan 8.250 nan 0.000 0.467 541 V N 6.989 126.924 119.914 0.035 0.000 2.376 541 V HA 0.353 4.473 4.120 0.000 0.000 0.287 541 V C -0.288 175.818 176.094 0.020 0.000 1.015 541 V CA -0.748 61.573 62.300 0.035 0.000 0.834 541 V CB 1.250 33.111 31.823 0.062 0.000 1.001 541 V HN 0.726 nan 8.190 nan 0.000 0.428 542 I N 5.037 125.605 120.570 -0.003 0.000 2.336 542 I HA 0.629 4.799 4.170 0.000 0.000 0.292 542 I C 0.349 176.459 176.117 -0.012 0.000 0.991 542 I CA 0.179 61.468 61.300 -0.019 0.000 1.227 542 I CB 1.739 39.719 38.000 -0.032 0.000 1.366 542 I HN 0.745 nan 8.210 nan 0.000 0.466 543 S N 3.927 119.616 115.700 -0.019 0.000 2.651 543 S HA 0.879 5.349 4.470 0.000 0.000 0.279 543 S C -0.424 174.161 174.600 -0.025 0.000 1.148 543 S CA -0.821 57.373 58.200 -0.011 0.000 0.837 543 S CB 1.862 65.069 63.200 0.012 0.000 1.138 543 S HN 0.601 nan 8.310 nan 0.000 0.478 554 T N 0.900 115.430 114.554 -0.040 0.000 2.855 554 T HA 0.694 5.044 4.350 0.000 0.000 0.290 554 T C 0.544 175.286 174.700 0.070 0.000 0.941 554 T CA 0.532 62.644 62.100 0.020 0.000 1.030 554 T CB -1.409 67.465 68.868 0.009 0.000 0.935 554 T HN 1.997 nan 8.240 nan 0.000 0.564 555 I N 2.621 123.267 120.570 0.127 0.000 2.359 555 I HA 0.842 5.012 4.170 0.000 0.000 0.284 555 I C -0.275 175.980 176.117 0.229 0.000 1.018 555 I CA -1.023 60.364 61.300 0.144 0.000 1.173 555 I CB 0.951 39.020 38.000 0.116 0.000 1.326 555 I HN 0.846 nan 8.210 nan 0.000 0.462 556 Q N 4.251 124.178 119.800 0.211 0.000 2.268 556 Q HA 0.591 4.931 4.340 0.000 0.000 0.266 556 Q C -1.429 174.699 176.000 0.213 0.000 1.006 556 Q CA -0.511 55.437 55.803 0.242 0.000 0.824 556 Q CB 2.059 30.875 28.738 0.130 0.000 1.306 556 Q HN 0.892 nan 8.270 nan 0.000 0.424 557 Q N 1.746 121.698 119.800 0.255 0.000 2.353 557 Q HA 0.551 4.891 4.340 0.000 0.000 0.268 557 Q C -1.478 174.565 176.000 0.071 0.000 1.045 557 Q CA -0.457 55.452 55.803 0.175 0.000 0.811 557 Q CB 2.321 31.226 28.738 0.278 0.000 1.305 557 Q HN 0.644 nan 8.270 nan 0.000 0.447 558 T N 2.250 116.838 114.554 0.057 0.000 2.792 558 T HA 0.492 4.842 4.350 0.000 0.000 0.280 558 T C -0.781 173.947 174.700 0.046 0.000 0.990 558 T CA -0.516 61.605 62.100 0.035 0.000 0.960 558 T CB 1.260 70.145 68.868 0.028 0.000 0.939 558 T HN 0.340 nan 8.240 nan 0.000 0.439 559 V N 3.400 123.346 119.914 0.055 0.000 2.483 559 V HA 0.631 4.751 4.120 0.000 0.000 0.295 559 V C 0.166 176.301 176.094 0.067 0.000 1.035 559 V CA -0.620 61.716 62.300 0.060 0.000 0.896 559 V CB 1.864 33.721 31.823 0.056 0.000 0.986 559 V HN 0.992 nan 8.190 nan 0.000 0.447 560 T N 5.726 120.313 114.554 0.055 0.000 2.861 560 T HA 0.567 4.917 4.350 0.000 0.000 0.287 560 T C -0.574 174.151 174.700 0.042 0.000 1.003 560 T CA -0.376 61.757 62.100 0.055 0.000 0.977 560 T CB 1.541 70.439 68.868 0.049 0.000 0.996 560 T HN 0.666 nan 8.240 nan 0.000 0.448 561 M N 3.515 123.140 119.600 0.042 0.000 2.134 561 M HA 0.443 4.923 4.480 0.000 0.000 0.310 561 M C -1.060 175.265 176.300 0.042 0.000 0.966 561 M CA -0.565 54.747 55.300 0.020 0.000 0.922 561 M CB 1.522 34.120 32.600 -0.003 0.000 1.537 561 M HN 0.611 nan 8.290 nan 0.000 0.424 562 Q N 2.937 122.754 119.800 0.027 0.000 2.274 562 Q HA 0.574 4.914 4.340 0.000 0.000 0.260 562 Q C -1.465 174.561 176.000 0.043 0.000 0.974 562 Q CA -0.288 55.540 55.803 0.041 0.000 0.876 562 Q CB 2.329 31.033 28.738 -0.056 0.000 1.297 562 Q HN 0.804 nan 8.270 nan 0.000 0.446 563 T N 1.015 115.628 114.554 0.098 0.000 2.865 563 T HA 0.549 4.899 4.350 0.000 0.000 0.294 563 T C -1.268 173.518 174.700 0.145 0.000 1.119 563 T CA -0.319 61.838 62.100 0.094 0.000 1.007 563 T CB 1.892 70.812 68.868 0.088 0.000 1.225 563 T HN 0.597 nan 8.240 nan 0.000 0.515 564 T N 1.576 116.196 114.554 0.110 0.000 2.823 564 T HA 0.634 4.984 4.350 0.000 0.000 0.279 564 T C 0.996 175.743 174.700 0.079 0.000 0.998 564 T CA -0.103 62.069 62.100 0.121 0.000 0.994 564 T CB 1.275 70.197 68.868 0.091 0.000 0.960 564 T HN 0.658 nan 8.240 nan 0.000 0.448 565 I N -0.163 120.448 120.570 0.068 0.000 4.227 565 I HA 0.546 4.716 4.170 0.000 0.000 0.334 565 I C 0.986 177.115 176.117 0.021 0.000 1.341 565 I CA 0.170 61.488 61.300 0.030 0.000 1.123 565 I CB -1.381 36.628 38.000 0.014 0.000 1.097 565 I HN 0.824 nan 8.210 nan 0.000 0.399 566 N N 0.948 119.669 118.700 0.035 0.000 2.531 566 N HA 0.625 5.365 4.740 0.000 0.000 0.268 566 N C -0.425 175.105 175.510 0.032 0.000 1.023 566 N CA -0.389 52.676 53.050 0.025 0.000 0.896 566 N CB 0.658 39.156 38.487 0.019 0.000 1.233 566 N HN 0.705 nan 8.380 nan 0.000 0.512 570 G N 0.203 109.036 108.800 0.055 0.000 2.163 570 G HA2 0.412 4.372 3.960 0.000 0.000 0.213 570 G HA3 0.412 4.372 3.960 0.000 0.000 0.213 570 G C 0.152 175.143 174.900 0.150 0.000 0.991 570 G CA 1.108 46.266 45.100 0.096 0.000 0.653 570 G HN 1.752 nan 8.290 nan 0.000 0.518 571 E N 0.006 120.251 120.200 0.075 0.000 2.376 571 E HA 0.612 4.962 4.350 0.000 0.000 0.266 571 E C -0.018 176.623 176.600 0.069 0.000 1.009 571 E CA 0.402 56.798 56.400 -0.006 0.000 0.902 571 E CB 0.137 29.803 29.700 -0.058 0.000 0.972 571 E HN 1.667 nan 8.360 nan 0.000 0.439 572 F N -0.516 119.440 119.950 0.010 0.000 2.620 572 F HA 0.876 5.403 4.527 0.001 0.000 0.320 572 F C 0.050 175.858 175.800 0.014 0.000 1.069 572 F CA -1.498 56.510 58.000 0.013 0.000 0.953 572 F CB 1.733 40.742 39.000 0.016 0.000 1.322 572 F HN 0.416 nan 8.300 nan 0.000 0.479 573 R N -0.142 120.497 120.500 0.232 0.000 2.922 573 R HA 0.808 5.148 4.340 0.000 0.000 0.256 573 R C -1.362 175.084 176.300 0.244 0.000 1.138 573 R CA -0.987 55.191 56.100 0.131 0.000 0.995 573 R CB 2.134 32.470 30.300 0.060 0.000 1.226 573 R HN 0.942 nan 8.270 nan 0.000 0.481 574 T N -2.283 112.369 114.554 0.163 0.000 2.956 574 T HA 0.717 5.067 4.350 0.000 0.000 0.312 574 T C -1.102 173.660 174.700 0.104 0.000 1.151 574 T CA -0.919 61.270 62.100 0.148 0.000 1.024 574 T CB 2.010 70.982 68.868 0.172 0.000 1.140 574 T HN 0.686 nan 8.240 nan 0.000 0.473 575 A N 1.908 124.786 122.820 0.097 0.000 2.365 575 A HA 0.899 5.219 4.320 0.000 0.000 0.318 575 A C -0.154 177.491 177.584 0.100 0.000 1.091 575 A CA -0.760 51.336 52.037 0.098 0.000 0.763 575 A CB 1.545 20.607 19.000 0.104 0.000 1.248 575 A HN 0.904 nan 8.150 nan 0.000 0.442 576 S N -0.213 115.551 115.700 0.107 0.000 2.634 576 S HA 0.847 5.317 4.470 0.000 0.000 0.296 576 S C -1.657 173.036 174.600 0.155 0.000 1.104 576 S CA -0.334 57.929 58.200 0.105 0.000 0.920 576 S CB 1.339 64.570 63.200 0.051 0.000 1.111 576 S HN 0.616 nan 8.310 nan 0.000 0.493 577 Y N 1.126 121.410 120.300 -0.025 0.000 2.480 577 Y HA 0.389 4.939 4.550 0.000 0.000 0.329 577 Y C -1.718 174.140 175.900 -0.070 0.000 1.127 577 Y CA -0.799 57.270 58.100 -0.053 0.000 1.037 577 Y CB 1.629 40.048 38.460 -0.068 0.000 1.320 577 Y HN 0.874 nan 8.280 nan 0.000 0.446 578 D N 1.744 122.082 120.400 -0.104 0.000 2.645 578 D HA 0.465 5.105 4.640 0.000 0.000 0.228 578 D C -1.538 174.653 176.300 -0.182 0.000 1.148 578 D CA -0.714 53.229 54.000 -0.096 0.000 0.860 578 D CB 1.533 42.283 40.800 -0.082 0.000 1.548 578 D HN 0.284 nan 8.370 nan 0.000 0.460 579 N N -0.338 118.181 118.700 -0.302 0.000 2.328 579 N HA 0.704 5.444 4.740 0.000 0.000 0.299 579 N C -1.139 174.184 175.510 -0.312 0.000 1.179 579 N CA -0.505 52.209 53.050 -0.561 0.000 0.793 579 N CB 2.152 39.791 38.487 -1.413 0.000 1.366 579 N HN 0.520 nan 8.380 nan 0.000 0.493 580 T N -0.171 114.327 114.554 -0.093 0.000 3.071 580 T HA 0.593 4.944 4.350 0.000 0.000 0.311 580 T C -0.488 174.421 174.700 0.348 0.000 1.042 580 T CA -0.513 61.718 62.100 0.218 0.000 1.028 580 T CB 1.016 69.948 68.868 0.107 0.000 1.068 580 T HN 0.467 nan 8.240 nan 0.000 0.451 581 I N 1.439 122.263 120.570 0.422 0.000 2.448 581 I HA 0.936 5.107 4.170 0.000 0.000 0.281 581 I C -0.039 176.275 176.117 0.329 0.000 1.027 581 I CA -1.339 60.150 61.300 0.314 0.000 1.111 581 I CB 0.385 38.493 38.000 0.180 0.000 1.236 581 I HN 1.001 nan 8.210 nan 0.000 0.452 582 A N 5.898 128.907 122.820 0.315 0.000 2.311 582 A HA 1.015 5.335 4.320 0.000 0.000 0.306 582 A C -0.736 177.040 177.584 0.321 0.000 1.189 582 A CA -0.454 51.746 52.037 0.272 0.000 0.791 582 A CB 0.412 19.495 19.000 0.138 0.000 1.172 582 A HN 2.008 nan 8.150 nan 0.000 0.481 583 F N -0.828 119.149 119.950 0.044 0.000 2.715 583 F HA 0.873 5.400 4.527 0.000 0.000 0.318 583 F C 0.114 175.932 175.800 0.031 0.000 1.141 583 F CA -0.530 57.496 58.000 0.043 0.000 0.950 583 F CB 1.686 40.713 39.000 0.045 0.000 1.374 583 F HN 0.520 nan 8.300 nan 0.000 0.477 584 S N -0.137 115.385 115.700 -0.297 0.000 2.130 584 S HA 0.620 5.090 4.470 0.000 0.000 0.165 584 S C 0.256 174.792 174.600 -0.107 0.000 1.677 584 S CA 0.057 58.080 58.200 -0.295 0.000 1.227 584 S CB -0.291 62.835 63.200 -0.125 0.000 1.115 584 S HN 1.158 nan 8.310 nan 0.000 0.452 585 T N 0.217 114.710 114.554 -0.102 0.000 2.990 585 T HA 0.696 5.046 4.350 0.000 0.000 0.237 585 T C 1.423 176.140 174.700 0.029 0.000 1.009 585 T CA 1.552 63.724 62.100 0.121 0.000 1.195 585 T CB -0.606 68.479 68.868 0.363 0.000 0.885 585 T HN 0.893 nan 8.240 nan 0.000 0.424 586 S N 0.000 115.694 115.700 -0.010 0.000 2.498 586 S HA 0.000 4.470 4.470 0.000 0.000 0.327 586 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 586 S CB 0.000 63.207 63.200 0.011 0.000 0.593 586 S HN 0.000 nan 8.310 nan 0.000 0.517