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 3pce_1_P DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.111 122.707 122.820 -0.002 0.000 2.429 302 A HA 0.568 4.889 4.320 0.001 0.000 0.242 302 A C 0.358 177.947 177.584 0.007 0.000 1.088 302 A CA 1.002 53.040 52.037 0.003 0.000 0.784 302 A CB -0.435 18.566 19.000 0.001 0.000 1.038 302 A HN 1.110 nan 8.150 nan 0.000 0.501 303 Q N 0.035 119.842 119.800 0.012 0.000 2.359 303 Q HA 0.501 4.842 4.340 0.001 0.000 0.274 303 Q C -0.922 175.088 176.000 0.017 0.000 1.074 303 Q CA -0.170 55.639 55.803 0.011 0.000 0.810 303 Q CB 1.215 29.955 28.738 0.003 0.000 1.342 303 Q HN 0.916 nan 8.270 nan 0.000 0.427 304 D N 1.012 121.421 120.400 0.015 0.000 2.455 304 D HA 0.155 4.796 4.640 0.001 0.000 0.234 304 D C 0.335 176.631 176.300 -0.006 0.000 1.224 304 D CA 0.546 54.556 54.000 0.017 0.000 0.999 304 D CB 0.065 40.876 40.800 0.017 0.000 1.072 304 D HN 0.633 nan 8.370 nan 0.000 0.514 305 N N 0.404 119.095 118.700 -0.015 0.000 2.160 305 N HA 0.134 4.875 4.740 0.001 0.000 0.226 305 N C -0.736 174.716 175.510 -0.096 0.000 1.256 305 N CA -0.575 52.445 53.050 -0.049 0.000 0.890 305 N CB 0.957 39.421 38.487 -0.038 0.000 1.116 305 N HN 0.001 nan 8.380 nan 0.000 0.517 306 S N -0.158 115.475 115.700 -0.112 0.000 2.599 306 S HA 0.610 5.081 4.470 0.001 0.000 0.287 306 S C -1.196 173.210 174.600 -0.324 0.000 1.105 306 S CA -0.815 57.223 58.200 -0.271 0.000 0.899 306 S CB 1.755 64.746 63.200 -0.347 0.000 1.100 306 S HN 0.070 nan 8.310 nan 0.000 0.482 307 R N 1.011 121.222 120.500 -0.482 0.000 2.686 307 R HA 0.544 4.885 4.340 0.001 0.000 0.286 307 R C -1.701 174.239 176.300 -0.600 0.000 0.969 307 R CA -0.454 55.439 56.100 -0.346 0.000 0.898 307 R CB 1.046 31.234 30.300 -0.187 0.000 1.183 307 R HN 0.515 nan 8.270 nan 0.000 0.456 308 F N 0.632 120.601 119.950 0.032 0.000 2.458 308 F HA 0.307 4.834 4.527 0.001 0.000 0.336 308 F C 0.711 176.536 175.800 0.043 0.000 1.114 308 F CA -1.034 56.995 58.000 0.047 0.000 0.987 308 F CB 1.477 40.500 39.000 0.039 0.000 1.130 308 F HN 0.027 nan 8.300 nan 0.000 0.458 309 V N 4.976 124.995 119.914 0.175 0.000 2.720 309 V HA -0.121 4.000 4.120 0.001 0.000 0.307 309 V C 0.622 176.779 176.094 0.104 0.000 1.071 309 V CA -0.116 62.239 62.300 0.093 0.000 1.199 309 V CB -0.366 31.459 31.823 0.002 0.000 0.900 309 V HN 0.333 nan 8.190 nan 0.000 0.494 310 I N 5.362 125.979 120.570 0.079 0.000 2.752 310 I HA 0.086 4.257 4.170 0.001 0.000 0.287 310 I C 1.092 177.254 176.117 0.074 0.000 1.188 310 I CA 0.299 61.645 61.300 0.077 0.000 1.427 310 I CB -0.286 37.752 38.000 0.063 0.000 1.365 310 I HN 0.618 nan 8.210 nan 0.000 0.585 311 R N 3.342 123.897 120.500 0.093 0.000 2.543 311 R HA 0.042 4.383 4.340 0.001 0.000 0.277 311 R C -0.166 176.223 176.300 0.148 0.000 1.074 311 R CA -0.431 55.751 56.100 0.136 0.000 1.076 311 R CB 0.380 30.761 30.300 0.136 0.000 0.993 311 R HN 0.459 nan 8.270 nan 0.000 0.459 312 D N 2.393 122.905 120.400 0.186 0.000 2.411 312 D HA 0.061 4.702 4.640 0.001 0.000 0.225 312 D C 0.428 176.906 176.300 0.295 0.000 1.156 312 D CA -0.150 53.953 54.000 0.172 0.000 0.874 312 D CB 0.631 41.483 40.800 0.086 0.000 1.034 312 D HN 0.345 nan 8.370 nan 0.000 0.502 313 R N 2.518 123.153 120.500 0.225 0.000 2.323 313 R HA 0.105 4.446 4.340 0.001 0.000 0.198 313 R C 0.951 177.362 176.300 0.186 0.000 0.988 313 R CA 0.216 56.446 56.100 0.217 0.000 1.041 313 R CB 0.313 30.696 30.300 0.138 0.000 0.926 313 R HN 0.369 nan 8.270 nan 0.000 0.476 314 N N -0.543 118.266 118.700 0.182 0.000 2.356 314 N HA -0.099 4.642 4.740 0.001 0.000 0.178 314 N C 0.933 176.557 175.510 0.190 0.000 1.075 314 N CA 0.373 53.513 53.050 0.150 0.000 0.889 314 N CB 0.213 38.772 38.487 0.119 0.000 0.999 314 N HN 0.385 nan 8.380 nan 0.000 0.464 315 W N 2.206 123.503 121.300 -0.004 0.000 2.480 315 W HA 0.001 4.661 4.660 -0.001 0.000 0.299 315 W C 0.485 176.929 176.519 -0.125 0.000 1.187 315 W CA 0.748 58.041 57.345 -0.087 0.000 1.347 315 W CB -0.181 29.187 29.460 -0.153 0.000 1.121 315 W HN -0.011 nan 8.180 nan 0.000 0.533 316 H N 1.540 120.692 119.070 0.138 0.000 2.757 316 H HA 0.080 4.638 4.556 0.002 0.000 0.370 316 H C -1.757 173.567 175.328 -0.007 0.000 1.172 316 H CA -0.760 55.310 56.048 0.037 0.000 1.426 316 H CB -0.054 29.767 29.762 0.098 0.000 1.438 316 H HN -0.102 nan 8.280 nan 0.000 0.612 317 P HA 0.022 nan 4.420 nan 0.000 0.271 317 P C 0.116 177.474 177.300 0.098 0.000 1.218 317 P CA -0.300 62.842 63.100 0.069 0.000 0.780 317 P CB 1.110 32.853 31.700 0.072 0.000 0.901 318 K N 1.289 121.733 120.400 0.075 0.000 2.120 318 K HA 0.310 4.631 4.320 0.001 0.000 0.245 318 K C 1.508 178.149 176.600 0.069 0.000 1.024 318 K CA -0.337 55.992 56.287 0.070 0.000 0.906 318 K CB 0.379 32.912 32.500 0.055 0.000 1.051 318 K HN 0.432 nan 8.250 nan 0.000 0.491 319 A N 1.148 124.000 122.820 0.054 0.000 1.855 319 A HA -0.094 4.227 4.320 0.001 0.000 0.215 319 A C 0.805 178.410 177.584 0.035 0.000 1.191 319 A CA 1.015 53.077 52.037 0.043 0.000 0.613 319 A CB -0.246 18.771 19.000 0.028 0.000 0.829 319 A HN 0.446 nan 8.150 nan 0.000 0.442 320 L N 1.899 123.140 121.223 0.030 0.000 2.261 320 L HA 0.469 4.810 4.340 0.001 0.000 0.289 320 L C -0.290 176.604 176.870 0.039 0.000 1.059 320 L CA 0.677 55.530 54.840 0.021 0.000 0.816 320 L CB 0.836 42.903 42.059 0.012 0.000 1.191 320 L HN 0.251 nan 8.230 nan 0.000 0.431 321 T N 2.592 117.178 114.554 0.054 0.000 3.209 321 T HA 0.392 4.743 4.350 0.001 0.000 0.366 321 T C -2.039 172.715 174.700 0.090 0.000 1.293 321 T CA -1.401 60.749 62.100 0.083 0.000 1.417 321 T CB 0.892 69.837 68.868 0.128 0.000 1.013 321 T HN 0.384 nan 8.240 nan 0.000 0.572 322 P HA -0.113 nan 4.420 nan 0.000 0.218 322 P C 0.994 178.329 177.300 0.058 0.000 1.146 322 P CA 1.052 64.174 63.100 0.037 0.000 0.820 322 P CB 0.141 31.852 31.700 0.018 0.000 0.778 323 D N -2.343 118.106 120.400 0.082 0.000 2.219 323 D HA -0.138 4.503 4.640 0.001 0.000 0.205 323 D C 0.514 176.915 176.300 0.169 0.000 0.970 323 D CA 0.867 54.919 54.000 0.086 0.000 0.851 323 D CB -0.558 40.281 40.800 0.066 0.000 0.943 323 D HN 0.222 nan 8.370 nan 0.000 0.488 324 Y N 2.517 122.853 120.300 0.060 0.000 2.751 324 Y HA 0.172 4.723 4.550 0.001 0.000 0.333 324 Y C 1.087 177.037 175.900 0.083 0.000 1.122 324 Y CA -1.110 57.067 58.100 0.128 0.000 1.367 324 Y CB -0.413 38.138 38.460 0.151 0.000 1.242 324 Y HN -0.242 nan 8.280 nan 0.000 0.505 325 K N 1.296 121.771 120.400 0.125 0.000 2.077 325 K HA -0.222 4.099 4.320 0.001 0.000 0.213 325 K C 1.564 178.087 176.600 -0.128 0.000 1.051 325 K CA 2.339 58.615 56.287 -0.018 0.000 0.929 325 K CB -0.112 32.377 32.500 -0.020 0.000 0.715 325 K HN 0.503 nan 8.250 nan 0.000 0.451 326 T N 0.708 115.117 114.554 -0.242 0.000 2.962 326 T HA -0.108 4.243 4.350 0.001 0.000 0.270 326 T C 1.996 176.487 174.700 -0.347 0.000 1.088 326 T CA 1.450 63.383 62.100 -0.279 0.000 1.127 326 T CB -0.202 68.542 68.868 -0.208 0.000 0.883 326 T HN 0.426 nan 8.240 nan 0.000 0.493 327 S N 1.097 116.501 115.700 -0.493 0.000 2.453 327 S HA 0.002 4.473 4.470 0.001 0.000 0.231 327 S C 1.982 176.498 174.600 -0.139 0.000 1.005 327 S CA 0.363 58.384 58.200 -0.298 0.000 0.949 327 S CB -0.687 62.366 63.200 -0.246 0.000 0.774 327 S HN 0.513 nan 8.310 nan 0.000 0.510 328 I N 2.155 122.656 120.570 -0.116 0.000 2.127 328 I HA -0.161 4.010 4.170 0.001 0.000 0.241 328 I C 2.888 178.973 176.117 -0.053 0.000 1.075 328 I CA 1.591 62.854 61.300 -0.062 0.000 1.334 328 I CB -0.478 37.494 38.000 -0.047 0.000 1.040 328 I HN 0.476 nan 8.210 nan 0.000 0.405 329 A N 0.163 122.947 122.820 -0.060 0.000 2.238 329 A HA 0.104 4.425 4.320 0.001 0.000 0.210 329 A C 1.678 179.236 177.584 -0.043 0.000 1.179 329 A CA 0.192 52.203 52.037 -0.044 0.000 0.827 329 A CB -0.208 18.770 19.000 -0.037 0.000 0.856 329 A HN 0.351 nan 8.150 nan 0.000 0.488 330 R N 0.601 121.066 120.500 -0.059 0.000 2.696 330 R HA 0.182 4.523 4.340 0.001 0.000 0.355 330 R C -0.456 175.823 176.300 -0.035 0.000 1.138 330 R CA 0.426 56.498 56.100 -0.047 0.000 1.059 330 R CB 0.314 30.581 30.300 -0.056 0.000 1.380 330 R HN 0.421 nan 8.270 nan 0.000 0.578 331 S N 0.245 115.927 115.700 -0.029 0.000 2.532 331 S HA 0.552 5.023 4.470 0.001 0.000 0.299 331 S C -2.511 172.085 174.600 -0.007 0.000 1.105 331 S CA -1.714 56.477 58.200 -0.014 0.000 1.018 331 S CB 2.042 65.234 63.200 -0.014 0.000 1.021 331 S HN -0.096 nan 8.310 nan 0.000 0.483 332 P HA 0.307 nan 4.420 nan 0.000 0.269 332 P C 0.288 177.590 177.300 0.004 0.000 1.209 332 P CA -0.507 62.594 63.100 0.002 0.000 0.776 332 P CB 0.551 32.255 31.700 0.006 0.000 0.876 333 R N 0.248 120.749 120.500 0.003 0.000 2.206 333 R HA 0.106 4.447 4.340 0.001 0.000 0.198 333 R C 0.758 177.062 176.300 0.007 0.000 0.986 333 R CA 0.497 56.599 56.100 0.004 0.000 1.029 333 R CB 0.078 30.379 30.300 0.002 0.000 0.966 333 R HN 0.587 nan 8.270 nan 0.000 0.487 334 Q N 0.516 120.320 119.800 0.007 0.000 2.312 334 Q HA 0.397 4.737 4.340 0.001 0.000 0.236 334 Q C -0.178 175.829 176.000 0.012 0.000 0.965 334 Q CA -0.224 55.585 55.803 0.009 0.000 0.894 334 Q CB 0.968 29.711 28.738 0.008 0.000 1.225 334 Q HN 0.060 nan 8.270 nan 0.000 0.478 335 A N 1.562 124.390 122.820 0.013 0.000 2.366 335 A HA 0.359 4.679 4.320 0.001 0.000 0.249 335 A C 0.076 177.669 177.584 0.016 0.000 1.084 335 A CA -0.445 51.602 52.037 0.016 0.000 0.794 335 A CB 0.105 19.115 19.000 0.017 0.000 1.034 335 A HN 0.646 nan 8.150 nan 0.000 0.491 336 L N 1.230 122.464 121.223 0.019 0.000 2.439 336 L HA 0.215 4.556 4.340 0.001 0.000 0.269 336 L C -0.239 176.643 176.870 0.019 0.000 1.179 336 L CA -0.495 54.356 54.840 0.018 0.000 0.828 336 L CB 0.590 42.661 42.059 0.020 0.000 1.106 336 L HN 0.381 nan 8.230 nan 0.000 0.467 337 V N 2.235 122.160 119.914 0.017 0.000 2.385 337 V HA 0.122 4.243 4.120 0.001 0.000 0.269 337 V C 0.432 176.538 176.094 0.021 0.000 1.043 337 V CA -0.239 62.072 62.300 0.018 0.000 0.906 337 V CB 1.230 33.062 31.823 0.016 0.000 0.995 337 V HN 0.791 nan 8.190 nan 0.000 0.467 338 S N 6.505 122.219 115.700 0.024 0.000 2.548 338 S HA 0.631 5.102 4.470 0.001 0.000 0.277 338 S C -0.115 174.501 174.600 0.027 0.000 1.315 338 S CA -0.283 57.934 58.200 0.027 0.000 1.050 338 S CB 0.445 63.663 63.200 0.030 0.000 0.918 338 S HN 0.705 nan 8.310 nan 0.000 0.497 339 I N 0.535 121.123 120.570 0.030 0.000 2.769 339 I HA 0.663 4.834 4.170 0.001 0.000 0.298 339 I C -2.574 173.565 176.117 0.036 0.000 1.128 339 I CA -2.518 58.800 61.300 0.030 0.000 1.031 339 I CB 1.748 39.764 38.000 0.026 0.000 1.235 339 I HN 0.375 nan 8.210 nan 0.000 0.423 340 P HA 0.212 nan 4.420 nan 0.000 0.272 340 P C -1.172 176.157 177.300 0.047 0.000 1.230 340 P CA -0.154 62.971 63.100 0.042 0.000 0.788 340 P CB 0.653 32.375 31.700 0.037 0.000 0.949 341 Q N 0.361 120.195 119.800 0.057 0.000 2.288 341 Q HA 0.402 4.743 4.340 0.001 0.000 0.254 341 Q C 0.381 176.415 176.000 0.057 0.000 0.932 341 Q CA -0.210 55.636 55.803 0.072 0.000 0.902 341 Q CB 0.920 29.722 28.738 0.106 0.000 1.203 341 Q HN 0.613 nan 8.270 nan 0.000 0.415 342 S N 1.100 116.833 115.700 0.056 0.000 2.745 342 S HA 0.394 4.865 4.470 0.001 0.000 0.306 342 S C 0.619 175.250 174.600 0.051 0.000 1.137 342 S CA -0.887 57.339 58.200 0.044 0.000 0.900 342 S CB 0.633 63.853 63.200 0.033 0.000 1.176 342 S HN 0.758 nan 8.310 nan 0.000 0.520 343 I N 1.223 121.817 120.570 0.039 0.000 2.423 343 I HA -0.147 4.024 4.170 0.001 0.000 0.254 343 I C 2.140 178.280 176.117 0.037 0.000 1.151 343 I CA 1.402 62.726 61.300 0.039 0.000 1.421 343 I CB -0.344 37.670 38.000 0.024 0.000 1.079 343 I HN 0.748 nan 8.210 nan 0.000 0.431 344 S N 0.525 116.243 115.700 0.031 0.000 2.370 344 S HA -0.210 4.261 4.470 0.001 0.000 0.226 344 S C 1.686 176.301 174.600 0.025 0.000 1.033 344 S CA 1.863 60.077 58.200 0.023 0.000 1.011 344 S CB -0.159 63.053 63.200 0.020 0.000 0.852 344 S HN 0.530 nan 8.310 nan 0.000 0.457 345 E N -0.036 120.187 120.200 0.039 0.000 2.340 345 E HA 0.043 4.394 4.350 0.001 0.000 0.194 345 E C 1.948 178.583 176.600 0.059 0.000 0.996 345 E CA 0.916 57.338 56.400 0.038 0.000 0.869 345 E CB -0.111 29.619 29.700 0.049 0.000 0.835 345 E HN 0.599 nan 8.360 nan 0.000 0.493 346 T N -1.718 112.910 114.554 0.124 0.000 3.122 346 T HA 0.108 4.459 4.350 0.001 0.000 0.250 346 T C 0.701 175.522 174.700 0.203 0.000 1.067 346 T CA 0.128 62.389 62.100 0.267 0.000 0.966 346 T CB -0.369 68.685 68.868 0.310 0.000 1.002 346 T HN 0.105 nan 8.240 nan 0.000 0.542 347 T N -2.094 112.507 114.554 0.078 0.000 2.926 347 T HA 0.823 5.174 4.350 0.001 0.000 0.289 347 T C -0.040 174.655 174.700 -0.008 0.000 1.054 347 T CA -0.503 61.622 62.100 0.042 0.000 1.015 347 T CB 1.963 70.847 68.868 0.026 0.000 1.167 347 T HN 0.537 nan 8.240 nan 0.000 0.526 348 G N 0.484 109.269 108.800 -0.025 0.000 2.506 348 G HA2 0.640 4.601 3.960 0.001 0.000 0.292 348 G HA3 0.640 4.601 3.960 0.001 0.000 0.292 348 G C -3.129 171.703 174.900 -0.114 0.000 1.425 348 G CA -1.091 43.975 45.100 -0.056 0.000 0.788 348 G HN 0.801 nan 8.290 nan 0.000 0.490 349 P HA 0.230 nan 4.420 nan 0.000 0.271 349 P C -1.038 175.951 177.300 -0.518 0.000 1.218 349 P CA -0.420 62.414 63.100 -0.443 0.000 0.780 349 P CB 1.127 32.410 31.700 -0.696 0.000 0.901 350 N N 1.828 120.227 118.700 -0.501 0.000 2.417 350 N HA 0.177 4.918 4.740 0.001 0.000 0.274 350 N C -0.581 174.693 175.510 -0.394 0.000 0.987 350 N CA -0.435 52.427 53.050 -0.313 0.000 0.912 350 N CB 0.468 38.862 38.487 -0.156 0.000 1.177 350 N HN 0.146 nan 8.380 nan 0.000 0.490 351 F N 1.432 121.397 119.950 0.025 0.000 2.660 351 F HA 0.232 4.759 4.527 0.001 0.000 0.302 351 F C 2.170 178.009 175.800 0.066 0.000 1.103 351 F CA -0.250 57.786 58.000 0.060 0.000 1.340 351 F CB 0.146 39.228 39.000 0.136 0.000 1.048 351 F HN 0.435 nan 8.300 nan 0.000 0.551 352 S N -0.476 115.251 115.700 0.046 0.000 2.392 352 S HA -0.257 4.214 4.470 0.001 0.000 0.232 352 S C 1.317 175.839 174.600 -0.130 0.000 1.041 352 S CA 1.668 59.810 58.200 -0.096 0.000 1.026 352 S CB -0.499 62.462 63.200 -0.398 0.000 0.845 352 S HN 0.581 nan 8.310 nan 0.000 0.465 353 H N -0.803 118.350 119.070 0.137 0.000 2.517 353 H HA 0.356 4.912 4.556 0.002 0.000 0.282 353 H C -0.065 175.283 175.328 0.032 0.000 1.023 353 H CA -0.660 55.437 56.048 0.082 0.000 1.169 353 H CB 0.151 29.938 29.762 0.040 0.000 1.454 353 H HN 0.162 nan 8.280 nan 0.000 0.556 354 L N 1.319 122.580 121.223 0.064 0.000 2.439 354 L HA 0.283 4.624 4.340 0.001 0.000 0.269 354 L C 0.889 177.551 176.870 -0.346 0.000 1.179 354 L CA -0.059 54.654 54.840 -0.213 0.000 0.828 354 L CB 0.745 42.522 42.059 -0.469 0.000 1.106 354 L HN 0.174 nan 8.230 nan 0.000 0.467 355 G N 4.405 113.028 108.800 -0.295 0.000 2.546 355 G HA2 0.346 4.306 3.960 0.001 0.000 0.320 355 G HA3 0.346 4.306 3.960 0.001 0.000 0.320 355 G C -0.741 174.018 174.900 -0.234 0.000 0.984 355 G CA -0.356 44.649 45.100 -0.159 0.000 1.183 355 G HN 0.398 nan 8.290 nan 0.000 0.443 356 F N 1.680 121.651 119.950 0.036 0.000 2.396 356 F HA 0.473 5.001 4.527 0.002 0.000 0.343 356 F C 1.305 177.116 175.800 0.018 0.000 1.104 356 F CA -0.392 57.626 58.000 0.030 0.000 1.161 356 F CB 1.429 40.447 39.000 0.030 0.000 1.146 356 F HN 0.482 nan 8.300 nan 0.000 0.522 357 G N 0.837 109.753 108.800 0.192 0.000 2.569 357 G HA2 0.368 4.328 3.960 0.001 0.000 0.249 357 G HA3 0.368 4.328 3.960 0.001 0.000 0.249 357 G C 0.777 175.722 174.900 0.074 0.000 1.216 357 G CA -0.160 44.993 45.100 0.088 0.000 0.845 357 G HN 0.928 nan 8.290 nan 0.000 0.568 358 A N 0.419 123.187 122.820 -0.087 0.000 2.019 358 A HA -0.044 4.277 4.320 0.001 0.000 0.219 358 A C 1.398 178.863 177.584 -0.198 0.000 1.164 358 A CA 1.231 53.145 52.037 -0.205 0.000 0.644 358 A CB -0.257 18.496 19.000 -0.411 0.000 0.805 358 A HN 0.644 nan 8.150 nan 0.000 0.449 359 H N -1.099 118.076 119.070 0.174 0.000 2.475 359 H HA 0.163 4.720 4.556 0.001 0.000 0.276 359 H C 0.136 175.559 175.328 0.159 0.000 1.126 359 H CA -0.348 55.770 56.048 0.117 0.000 1.023 359 H CB -0.007 29.785 29.762 0.050 0.000 1.669 359 H HN 0.363 nan 8.280 nan 0.000 0.573 360 D N 0.439 121.047 120.400 0.346 0.000 2.149 360 D HA -0.149 4.491 4.640 0.001 0.000 0.198 360 D C 1.742 178.275 176.300 0.389 0.000 0.990 360 D CA 1.400 55.600 54.000 0.333 0.000 0.839 360 D CB -0.022 40.990 40.800 0.354 0.000 0.948 360 D HN 0.768 nan 8.370 nan 0.000 0.460 361 H N -2.629 116.583 119.070 0.238 0.000 2.549 361 H HA 0.274 4.831 4.556 0.001 0.000 0.279 361 H C -0.333 175.210 175.328 0.359 0.000 1.018 361 H CA -0.390 55.864 56.048 0.344 0.000 1.175 361 H CB 0.347 30.114 29.762 0.010 0.000 1.485 361 H HN -0.207 nan 8.280 nan 0.000 0.543 362 D N 1.261 121.541 120.400 -0.199 0.000 2.462 362 D HA 0.082 4.722 4.640 0.001 0.000 0.249 362 D C 0.434 176.748 176.300 0.024 0.000 1.117 362 D CA -0.563 53.350 54.000 -0.145 0.000 0.900 362 D CB 0.942 41.573 40.800 -0.281 0.000 1.039 362 D HN 0.237 nan 8.370 nan 0.000 0.516 363 L N 2.990 124.268 121.223 0.092 0.000 2.549 363 L HA -0.054 4.287 4.340 0.001 0.000 0.229 363 L C 1.993 178.961 176.870 0.162 0.000 1.158 363 L CA 0.562 55.456 54.840 0.090 0.000 0.842 363 L CB -0.262 41.855 42.059 0.098 0.000 0.952 363 L HN 0.411 nan 8.230 nan 0.000 0.452 364 L N -1.433 119.867 121.223 0.129 0.000 2.270 364 L HA -0.020 4.321 4.340 0.001 0.000 0.210 364 L C 1.866 178.776 176.870 0.067 0.000 1.104 364 L CA 1.562 56.473 54.840 0.119 0.000 0.804 364 L CB -0.197 41.903 42.059 0.067 0.000 0.937 364 L HN 0.207 nan 8.230 nan 0.000 0.450 365 L N -1.028 120.196 121.223 0.002 0.000 2.672 365 L HA 0.136 4.477 4.340 0.001 0.000 0.236 365 L C 1.416 178.299 176.870 0.021 0.000 1.092 365 L CA 0.182 54.986 54.840 -0.060 0.000 0.887 365 L CB -0.253 41.606 42.059 -0.334 0.000 1.168 365 L HN 0.314 nan 8.230 nan 0.000 0.502 366 N N 0.316 119.067 118.700 0.084 0.000 2.461 366 N HA -0.104 4.636 4.740 0.001 0.000 0.188 366 N C 0.376 175.971 175.510 0.141 0.000 1.134 366 N CA 0.114 53.244 53.050 0.133 0.000 0.878 366 N CB -0.099 38.477 38.487 0.148 0.000 0.972 366 N HN 0.175 nan 8.380 nan 0.000 0.456 372 L N 1.405 122.659 121.223 0.053 0.000 2.325 372 L HA 0.653 4.993 4.340 0.001 0.000 0.279 372 L C -1.877 175.030 176.870 0.061 0.000 1.054 372 L CA -2.063 52.810 54.840 0.055 0.000 0.804 372 L CB 1.309 43.385 42.059 0.030 0.000 1.200 372 L HN 0.306 nan 8.230 nan 0.000 0.436 373 P HA 0.221 nan 4.420 nan 0.000 0.272 373 P C -0.635 176.644 177.300 -0.035 0.000 1.230 373 P CA -0.082 63.046 63.100 0.046 0.000 0.788 373 P CB 0.486 32.230 31.700 0.074 0.000 0.949 374 I N 1.089 121.614 120.570 -0.075 0.000 2.365 374 I HA 0.608 4.779 4.170 0.001 0.000 0.291 374 I C 1.003 177.030 176.117 -0.150 0.000 1.004 374 I CA 0.674 61.922 61.300 -0.087 0.000 1.311 374 I CB 0.635 38.595 38.000 -0.067 0.000 1.401 374 I HN 0.588 nan 8.210 nan 0.000 0.491 375 G N 4.556 113.281 108.800 -0.125 0.000 2.368 375 G HA2 0.011 3.972 3.960 0.001 0.000 0.302 375 G HA3 0.011 3.972 3.960 0.001 0.000 0.302 375 G C -1.409 173.423 174.900 -0.113 0.000 1.329 375 G CA -1.003 44.007 45.100 -0.151 0.000 0.935 375 G HN 0.526 nan 8.290 nan 0.000 0.590 376 E N 0.774 120.902 120.200 -0.121 0.000 2.220 376 E HA 0.291 4.642 4.350 0.001 0.000 0.272 376 E C 0.382 176.951 176.600 -0.052 0.000 1.099 376 E CA 0.011 56.363 56.400 -0.079 0.000 0.907 376 E CB 0.593 30.241 29.700 -0.085 0.000 1.022 376 E HN 0.361 nan 8.360 nan 0.000 0.428 377 R N 3.547 124.037 120.500 -0.017 0.000 2.370 377 R HA 0.319 4.660 4.340 0.001 0.000 0.309 377 R C 0.205 176.540 176.300 0.058 0.000 1.059 377 R CA 0.093 56.202 56.100 0.016 0.000 0.981 377 R CB -0.015 30.297 30.300 0.019 0.000 0.972 377 R HN 0.532 nan 8.270 nan 0.000 0.437 378 I N -0.897 119.729 120.570 0.094 0.000 2.894 378 I HA 0.527 4.698 4.170 0.001 0.000 0.302 378 I C -0.826 175.407 176.117 0.194 0.000 1.188 378 I CA -1.259 60.141 61.300 0.166 0.000 1.014 378 I CB 2.067 40.221 38.000 0.257 0.000 1.242 378 I HN 0.395 nan 8.210 nan 0.000 0.430 379 I N 4.292 124.989 120.570 0.211 0.000 2.377 379 I HA 0.474 4.645 4.170 0.001 0.000 0.293 379 I C -0.689 175.611 176.117 0.305 0.000 0.987 379 I CA -1.089 60.345 61.300 0.223 0.000 1.185 379 I CB 2.001 40.090 38.000 0.148 0.000 1.341 379 I HN 0.311 nan 8.210 nan 0.000 0.455 380 V N 5.865 126.002 119.914 0.373 0.000 2.350 380 V HA 0.769 4.889 4.120 0.001 0.000 0.285 380 V C 0.079 176.424 176.094 0.419 0.000 1.014 380 V CA -0.310 62.264 62.300 0.457 0.000 0.831 380 V CB 1.115 33.264 31.823 0.543 0.000 1.000 380 V HN 0.868 nan 8.190 nan 0.000 0.433 381 A N 3.553 126.493 122.820 0.199 0.000 2.527 381 A HA 1.091 5.411 4.320 0.001 0.000 0.293 381 A C -0.011 177.396 177.584 -0.294 0.000 1.117 381 A CA -0.107 51.810 52.037 -0.199 0.000 0.723 381 A CB 2.249 21.183 19.000 -0.110 0.000 1.313 381 A HN 1.507 nan 8.150 nan 0.000 0.411 382 G N -0.474 107.918 108.800 -0.681 0.000 2.321 382 G HA2 0.524 4.485 3.960 0.001 0.000 0.296 382 G HA3 0.524 4.485 3.960 0.001 0.000 0.296 382 G C -1.594 173.183 174.900 -0.204 0.000 1.287 382 G CA -0.661 44.279 45.100 -0.266 0.000 0.846 382 G HN 0.775 nan 8.290 nan 0.000 0.508 383 R N -0.948 119.522 120.500 -0.048 0.000 2.744 383 R HA 0.688 5.029 4.340 0.001 0.000 0.279 383 R C -1.306 174.975 176.300 -0.033 0.000 0.977 383 R CA -0.631 55.362 56.100 -0.178 0.000 0.906 383 R CB 2.383 32.424 30.300 -0.432 0.000 1.197 383 R HN 0.408 nan 8.270 nan 0.000 0.463 384 V N 4.763 124.661 119.914 -0.028 0.000 2.370 384 V HA 0.431 4.552 4.120 0.001 0.000 0.283 384 V C -0.077 175.988 176.094 -0.049 0.000 1.023 384 V CA -0.507 61.790 62.300 -0.004 0.000 0.857 384 V CB 1.263 33.117 31.823 0.051 0.000 0.985 384 V HN 0.588 nan 8.190 nan 0.000 0.443 385 V N 1.563 121.451 119.914 -0.043 0.000 3.102 385 V HA 0.848 4.969 4.120 0.001 0.000 0.312 385 V C -0.769 175.326 176.094 0.001 0.000 1.135 385 V CA -0.861 61.422 62.300 -0.028 0.000 1.022 385 V CB 2.305 34.100 31.823 -0.046 0.000 1.056 385 V HN 0.777 nan 8.190 nan 0.000 0.436 386 D N 0.775 121.195 120.400 0.033 0.000 2.478 386 D HA 0.288 4.929 4.640 0.001 0.000 0.263 386 D C 0.765 177.058 176.300 -0.012 0.000 1.153 386 D CA -0.358 53.673 54.000 0.052 0.000 1.038 386 D CB 1.101 41.984 40.800 0.138 0.000 1.120 386 D HN 0.642 nan 8.370 nan 0.000 0.564 387 Q N -1.219 118.526 119.800 -0.092 0.000 2.291 387 Q HA -0.142 4.199 4.340 0.001 0.000 0.206 387 Q C 0.941 176.766 176.000 -0.291 0.000 0.976 387 Q CA 1.205 56.868 55.803 -0.233 0.000 0.875 387 Q CB -0.370 28.184 28.738 -0.308 0.000 0.927 387 Q HN 0.517 nan 8.270 nan 0.000 0.450 388 Y N -0.556 119.737 120.300 -0.012 0.000 2.529 388 Y HA 0.166 4.717 4.550 0.002 0.000 0.290 388 Y C 1.591 177.479 175.900 -0.019 0.000 1.177 388 Y CA 0.530 58.620 58.100 -0.017 0.000 1.305 388 Y CB 0.321 38.772 38.460 -0.015 0.000 1.047 388 Y HN 0.196 nan 8.280 nan 0.000 0.522 389 G N 0.627 109.470 108.800 0.071 0.000 2.143 389 G HA2 -0.324 3.637 3.960 0.001 0.000 0.249 389 G HA3 -0.324 3.637 3.960 0.001 0.000 0.249 389 G C 0.278 175.203 174.900 0.042 0.000 0.981 389 G CA 0.169 45.289 45.100 0.034 0.000 0.665 389 G HN 0.369 nan 8.290 nan 0.000 0.528 390 K N 0.974 121.419 120.400 0.074 0.000 2.205 390 K HA 0.525 4.846 4.320 0.001 0.000 0.279 390 K C -2.331 174.283 176.600 0.023 0.000 1.027 390 K CA -1.944 54.374 56.287 0.051 0.000 0.932 390 K CB 1.248 33.792 32.500 0.072 0.000 1.032 390 K HN 0.024 nan 8.250 nan 0.000 0.466 391 P HA -0.006 nan 4.420 nan 0.000 0.271 391 P C -1.096 176.202 177.300 -0.003 0.000 1.218 391 P CA -0.414 62.663 63.100 -0.038 0.000 0.780 391 P CB 0.747 32.412 31.700 -0.059 0.000 0.901 392 V N 4.715 124.625 119.914 -0.008 0.000 2.266 392 V HA 0.270 4.391 4.120 0.001 0.000 0.271 392 V C -1.949 174.160 176.094 0.025 0.000 1.032 392 V CA -1.774 60.543 62.300 0.028 0.000 0.806 392 V CB 0.882 32.731 31.823 0.044 0.000 1.052 392 V HN 0.567 nan 8.190 nan 0.000 0.449 393 P HA 0.240 nan 4.420 nan 0.000 0.277 393 P C -0.105 177.219 177.300 0.040 0.000 1.240 393 P CA -0.241 62.876 63.100 0.028 0.000 0.798 393 P CB 0.398 32.114 31.700 0.026 0.000 0.979 394 N N -2.165 116.558 118.700 0.038 0.000 2.705 394 N HA -0.162 4.579 4.740 0.001 0.000 0.255 394 N C -0.260 175.299 175.510 0.082 0.000 1.008 394 N CA 0.836 53.913 53.050 0.045 0.000 0.742 394 N CB -1.654 36.853 38.487 0.032 0.000 0.906 394 N HN 0.466 nan 8.380 nan 0.000 0.541 395 T N 0.072 114.680 114.554 0.089 0.000 2.918 395 T HA 0.566 4.917 4.350 0.001 0.000 0.286 395 T C -0.584 174.200 174.700 0.139 0.000 1.026 395 T CA -0.775 61.405 62.100 0.132 0.000 1.031 395 T CB 1.076 70.007 68.868 0.105 0.000 1.046 395 T HN 0.213 nan 8.240 nan 0.000 0.479 396 L N 5.105 126.444 121.223 0.195 0.000 2.278 396 L HA 0.549 4.890 4.340 0.001 0.000 0.287 396 L C -0.957 175.970 176.870 0.096 0.000 1.072 396 L CA 0.015 54.933 54.840 0.130 0.000 0.819 396 L CB 0.506 42.582 42.059 0.029 0.000 1.176 396 L HN 0.364 nan 8.230 nan 0.000 0.435 397 V N 5.573 125.541 119.914 0.089 0.000 2.334 397 V HA 0.456 4.577 4.120 0.001 0.000 0.281 397 V C -0.115 176.089 176.094 0.183 0.000 1.016 397 V CA -0.666 61.709 62.300 0.126 0.000 0.832 397 V CB 1.183 33.045 31.823 0.065 0.000 0.999 397 V HN 0.751 nan 8.190 nan 0.000 0.439 398 E N 5.025 125.283 120.200 0.098 0.000 2.207 398 E HA 0.840 5.191 4.350 0.001 0.000 0.270 398 E C -0.676 175.833 176.600 -0.153 0.000 0.927 398 E CA -0.831 55.599 56.400 0.049 0.000 0.799 398 E CB 2.398 32.150 29.700 0.088 0.000 1.172 398 E HN 0.733 nan 8.360 nan 0.000 0.404 399 M N 0.199 119.631 119.600 -0.279 0.000 2.569 399 M HA 0.736 5.216 4.480 0.001 0.000 0.279 399 M C -1.906 174.374 176.300 -0.034 0.000 1.253 399 M CA -0.745 54.254 55.300 -0.501 0.000 0.867 399 M CB 1.350 33.141 32.600 -1.348 0.000 1.727 399 M HN 0.597 nan 8.290 nan 0.000 0.467 400 W N 0.513 121.682 121.300 -0.218 0.000 3.213 400 W HA 0.843 5.505 4.660 0.002 0.000 0.318 400 W C -1.904 174.679 176.519 0.107 0.000 1.248 400 W CA -0.415 56.895 57.345 -0.059 0.000 1.187 400 W CB 0.931 30.375 29.460 -0.027 0.000 1.403 400 W HN 1.173 nan 8.180 nan 0.000 0.556 401 Q N 1.632 121.589 119.800 0.261 0.000 2.782 401 Q HA 0.770 5.111 4.340 0.001 0.000 0.308 401 Q C -1.288 174.667 176.000 -0.076 0.000 0.883 401 Q CA -1.243 54.627 55.803 0.112 0.000 0.755 401 Q CB 1.363 30.087 28.738 -0.023 0.000 1.454 401 Q HN 0.905 nan 8.270 nan 0.000 0.452 402 A N 0.936 123.410 122.820 -0.577 0.000 2.246 402 A HA 0.602 4.922 4.320 0.001 0.000 0.291 402 A C -0.196 177.272 177.584 -0.192 0.000 1.103 402 A CA -0.029 51.573 52.037 -0.726 0.000 0.844 402 A CB 0.058 18.480 19.000 -0.964 0.000 1.136 402 A HN 0.804 nan 8.150 nan 0.000 0.500 403 N N -0.746 117.848 118.700 -0.177 0.000 2.443 403 N HA 0.387 5.128 4.740 0.001 0.000 0.294 403 N C 0.932 176.252 175.510 -0.316 0.000 1.289 403 N CA 0.244 53.097 53.050 -0.328 0.000 0.966 403 N CB -0.042 38.334 38.487 -0.185 0.000 1.122 403 N HN 0.602 nan 8.380 nan 0.000 0.569 404 A N -1.365 121.248 122.820 -0.345 0.000 2.024 404 A HA 0.048 4.369 4.320 0.001 0.000 0.220 404 A C 1.794 179.308 177.584 -0.117 0.000 1.164 404 A CA 1.700 53.596 52.037 -0.236 0.000 0.643 404 A CB -1.453 17.412 19.000 -0.226 0.000 0.806 404 A HN 0.815 nan 8.150 nan 0.000 0.451 405 G N -2.362 106.398 108.800 -0.067 0.000 3.042 405 G HA2 0.385 4.346 3.960 0.001 0.000 0.212 405 G HA3 0.385 4.346 3.960 0.001 0.000 0.212 405 G C 1.061 176.068 174.900 0.178 0.000 1.166 405 G CA 0.459 45.583 45.100 0.040 0.000 0.767 405 G HN 1.598 nan 8.290 nan 0.000 0.546 406 G N -0.407 108.452 108.800 0.098 0.000 2.132 406 G HA2 -0.249 3.712 3.960 0.001 0.000 0.234 406 G HA3 -0.249 3.712 3.960 0.001 0.000 0.234 406 G C 0.309 175.268 174.900 0.098 0.000 0.989 406 G CA 0.213 45.428 45.100 0.191 0.000 0.676 406 G HN 0.685 nan 8.290 nan 0.000 0.522 407 R N -0.015 120.501 120.500 0.027 0.000 2.294 407 R HA 0.673 5.014 4.340 0.001 0.000 0.319 407 R C -0.586 175.668 176.300 -0.076 0.000 0.984 407 R CA -0.881 55.242 56.100 0.039 0.000 0.861 407 R CB 0.178 30.508 30.300 0.051 0.000 1.104 407 R HN 0.159 nan 8.270 nan 0.000 0.451 408 Y N 2.352 122.638 120.300 -0.024 0.000 2.334 408 Y HA 0.367 4.918 4.550 0.001 0.000 0.328 408 Y C 0.789 176.705 175.900 0.027 0.000 1.130 408 Y CA -0.482 57.615 58.100 -0.005 0.000 1.163 408 Y CB 1.392 39.820 38.460 -0.053 0.000 1.207 408 Y HN 0.393 nan 8.280 nan 0.000 0.471 409 R N 3.914 124.526 120.500 0.187 0.000 3.266 409 R HA 0.117 4.458 4.340 0.001 0.000 0.224 409 R C -1.320 175.060 176.300 0.134 0.000 1.525 409 R CA 0.116 56.269 56.100 0.087 0.000 1.364 409 R CB -0.567 29.701 30.300 -0.054 0.000 1.276 409 R HN 0.663 nan 8.270 nan 0.000 0.660 410 H N 1.694 120.788 119.070 0.041 0.000 3.029 410 H HA 0.121 4.678 4.556 0.002 0.000 0.358 410 H C -0.061 175.270 175.328 0.005 0.000 1.129 410 H CA -0.652 55.397 56.048 0.002 0.000 1.230 410 H CB 1.349 31.087 29.762 -0.039 0.000 1.827 410 H HN 0.301 nan 8.280 nan 0.000 0.530 411 K N 2.402 122.847 120.400 0.075 0.000 2.077 411 K HA -0.221 4.100 4.320 0.001 0.000 0.213 411 K C 1.137 177.900 176.600 0.270 0.000 1.051 411 K CA 2.310 58.667 56.287 0.117 0.000 0.929 411 K CB -0.025 32.453 32.500 -0.037 0.000 0.715 411 K HN 0.564 nan 8.250 nan 0.000 0.451 412 N N 0.717 119.738 118.700 0.534 0.000 2.515 412 N HA -0.085 4.656 4.740 0.001 0.000 0.185 412 N C -0.093 175.440 175.510 0.039 0.000 1.109 412 N CA -0.102 53.035 53.050 0.145 0.000 0.903 412 N CB 0.079 38.567 38.487 0.003 0.000 0.969 412 N HN 0.141 nan 8.380 nan 0.000 0.450 413 D N 0.753 121.202 120.400 0.082 0.000 2.365 413 D HA 0.131 4.772 4.640 0.001 0.000 0.237 413 D C 0.243 176.605 176.300 0.103 0.000 1.190 413 D CA -0.258 53.782 54.000 0.067 0.000 0.867 413 D CB 0.651 41.511 40.800 0.101 0.000 1.050 413 D HN -0.180 nan 8.370 nan 0.000 0.491 414 R N 2.602 123.164 120.500 0.103 0.000 2.427 414 R HA 0.111 4.452 4.340 0.001 0.000 0.262 414 R C -0.484 175.906 176.300 0.151 0.000 0.943 414 R CA -0.649 55.513 56.100 0.103 0.000 1.081 414 R CB -1.031 29.316 30.300 0.079 0.000 1.166 414 R HN 0.424 nan 8.270 nan 0.000 0.534 415 Y N 1.718 122.039 120.300 0.035 0.000 2.702 415 Y HA -0.110 4.441 4.550 0.002 0.000 0.336 415 Y C 1.582 177.508 175.900 0.043 0.000 1.235 415 Y CA -0.390 57.736 58.100 0.043 0.000 1.492 415 Y CB 0.714 39.206 38.460 0.054 0.000 1.308 415 Y HN 0.109 nan 8.280 nan 0.000 0.589 416 L N 3.996 125.020 121.223 -0.332 0.000 2.362 416 L HA 0.149 4.490 4.340 0.001 0.000 0.219 416 L C 0.725 177.315 176.870 -0.466 0.000 1.134 416 L CA 1.054 55.689 54.840 -0.341 0.000 0.807 416 L CB -1.047 40.910 42.059 -0.170 0.000 0.927 416 L HN 0.678 nan 8.230 nan 0.000 0.447 417 A N 2.254 124.569 122.820 -0.842 0.000 2.477 417 A HA 0.447 4.768 4.320 0.001 0.000 0.246 417 A C -2.102 175.364 177.584 -0.197 0.000 1.078 417 A CA -1.100 50.678 52.037 -0.432 0.000 0.770 417 A CB -0.592 18.207 19.000 -0.336 0.000 1.011 417 A HN 0.289 nan 8.150 nan 0.000 0.494 418 P HA 0.188 nan 4.420 nan 0.000 0.272 418 P C -0.255 177.025 177.300 -0.034 0.000 1.230 418 P CA -0.097 62.968 63.100 -0.059 0.000 0.788 418 P CB 0.545 32.219 31.700 -0.044 0.000 0.949 419 L N 1.319 122.536 121.223 -0.010 0.000 2.466 419 L HA 0.215 4.556 4.340 0.001 0.000 0.257 419 L C 0.989 177.862 176.870 0.003 0.000 1.189 419 L CA 0.026 54.868 54.840 0.002 0.000 0.813 419 L CB 0.214 42.282 42.059 0.015 0.000 1.118 419 L HN 0.380 nan 8.230 nan 0.000 0.471 420 D N 1.711 122.116 120.400 0.009 0.000 2.303 420 D HA 0.228 4.868 4.640 0.001 0.000 0.236 420 D C -1.853 174.486 176.300 0.066 0.000 1.068 420 D CA -2.041 51.976 54.000 0.028 0.000 0.830 420 D CB 1.965 42.772 40.800 0.011 0.000 1.109 420 D HN 0.121 nan 8.370 nan 0.000 0.496 421 P HA -0.079 nan 4.420 nan 0.000 0.219 421 P C 0.066 177.566 177.300 0.334 0.000 1.146 421 P CA 1.068 64.287 63.100 0.197 0.000 0.808 421 P CB 0.236 32.016 31.700 0.133 0.000 0.779 422 N N -2.285 116.573 118.700 0.264 0.000 2.235 422 N HA 0.160 4.901 4.740 0.001 0.000 0.209 422 N C -0.571 175.165 175.510 0.377 0.000 1.122 422 N CA -0.220 53.042 53.050 0.354 0.000 0.845 422 N CB -0.015 38.596 38.487 0.205 0.000 1.004 422 N HN 0.057 nan 8.380 nan 0.000 0.499 423 F N -0.534 119.343 119.950 -0.122 0.000 2.539 423 F HA 0.573 5.101 4.527 0.001 0.000 0.318 423 F C 0.914 176.148 175.800 -0.942 0.000 1.135 423 F CA -0.955 56.836 58.000 -0.348 0.000 0.915 423 F CB 1.515 40.397 39.000 -0.196 0.000 1.176 423 F HN -0.085 nan 8.300 nan 0.000 0.440 424 G N 1.730 109.724 108.800 -1.343 0.000 2.692 424 G HA2 0.378 4.339 3.960 0.001 0.000 0.209 424 G HA3 0.378 4.339 3.960 0.001 0.000 0.209 424 G C 0.932 175.348 174.900 -0.807 0.000 1.166 424 G CA 0.287 44.765 45.100 -1.037 0.000 0.844 424 G HN 1.695 nan 8.290 nan 0.000 0.596 425 G N -1.356 106.791 108.800 -1.088 0.000 2.135 425 G HA2 -0.040 3.921 3.960 0.001 0.000 0.183 425 G HA3 -0.040 3.921 3.960 0.001 0.000 0.183 425 G C -0.236 174.549 174.900 -0.190 0.000 1.004 425 G CA 0.022 44.747 45.100 -0.626 0.000 0.677 425 G HN 0.991 nan 8.290 nan 0.000 0.512 426 V N -0.300 119.505 119.914 -0.183 0.000 2.656 426 V HA 0.959 5.080 4.120 0.001 0.000 0.307 426 V C 0.620 176.686 176.094 -0.047 0.000 1.051 426 V CA 0.034 62.302 62.300 -0.052 0.000 0.893 426 V CB 1.876 33.684 31.823 -0.024 0.000 0.999 426 V HN 1.101 nan 8.190 nan 0.000 0.426 427 G N 3.355 112.118 108.800 -0.061 0.000 2.672 427 G HA2 0.874 4.835 3.960 0.001 0.000 0.292 427 G HA3 0.874 4.835 3.960 0.001 0.000 0.292 427 G C -1.382 173.622 174.900 0.172 0.000 1.375 427 G CA -0.979 44.161 45.100 0.066 0.000 0.890 427 G HN 0.886 nan 8.290 nan 0.000 0.476 428 R N -1.763 119.034 120.500 0.494 0.000 2.643 428 R HA 0.742 5.083 4.340 0.001 0.000 0.269 428 R C -1.626 174.881 176.300 0.345 0.000 1.037 428 R CA -0.851 55.509 56.100 0.434 0.000 0.894 428 R CB 1.386 31.873 30.300 0.310 0.000 1.238 428 R HN 0.916 nan 8.270 nan 0.000 0.459 429 C N 2.928 122.295 119.300 0.112 0.000 2.891 429 C HA 0.580 5.040 4.460 0.001 0.000 0.342 429 C C -1.409 173.413 174.990 -0.279 0.000 1.126 429 C CA -0.738 58.115 59.018 -0.276 0.000 1.322 429 C CB 1.512 28.905 27.740 -0.578 0.000 1.763 429 C HN 0.916 nan 8.230 nan 0.000 0.491 430 L N 5.582 126.514 121.223 -0.486 0.000 2.276 430 L HA 0.604 4.945 4.340 0.001 0.000 0.286 430 L C 1.095 177.881 176.870 -0.140 0.000 1.061 430 L CA 0.711 55.380 54.840 -0.285 0.000 0.807 430 L CB 1.729 43.557 42.059 -0.385 0.000 1.177 430 L HN 0.943 nan 8.230 nan 0.000 0.429 431 T N 0.400 114.942 114.554 -0.020 0.000 2.900 431 T HA 0.274 4.625 4.350 0.001 0.000 0.307 431 T C 0.057 174.768 174.700 0.018 0.000 1.065 431 T CA -0.561 61.563 62.100 0.040 0.000 1.105 431 T CB 0.495 69.410 68.868 0.079 0.000 0.979 431 T HN 0.681 nan 8.240 nan 0.000 0.544 432 D N 0.842 121.271 120.400 0.049 0.000 2.478 432 D HA 0.247 4.888 4.640 0.001 0.000 0.274 432 D C 1.359 177.692 176.300 0.055 0.000 1.234 432 D CA -0.836 53.194 54.000 0.050 0.000 1.069 432 D CB -0.105 40.739 40.800 0.073 0.000 1.113 432 D HN 0.385 nan 8.370 nan 0.000 0.571 433 S N -1.284 114.451 115.700 0.059 0.000 2.419 433 S HA -0.154 4.317 4.470 0.001 0.000 0.235 433 S C 0.783 175.419 174.600 0.059 0.000 1.019 433 S CA 1.434 59.665 58.200 0.052 0.000 0.982 433 S CB -0.400 62.829 63.200 0.047 0.000 0.789 433 S HN 0.521 nan 8.310 nan 0.000 0.490 434 D N -0.855 119.609 120.400 0.106 0.000 2.363 434 D HA 0.332 4.973 4.640 0.001 0.000 0.214 434 D C 1.112 177.326 176.300 -0.143 0.000 1.093 434 D CA 0.546 54.598 54.000 0.087 0.000 0.837 434 D CB 0.320 41.322 40.800 0.337 0.000 0.948 434 D HN 0.368 nan 8.370 nan 0.000 0.507 435 G N 0.028 108.765 108.800 -0.105 0.000 2.143 435 G HA2 -0.302 3.659 3.960 0.001 0.000 0.249 435 G HA3 -0.302 3.659 3.960 0.001 0.000 0.249 435 G C -0.207 174.550 174.900 -0.237 0.000 0.981 435 G CA -0.286 44.711 45.100 -0.170 0.000 0.665 435 G HN 0.287 nan 8.290 nan 0.000 0.528 436 Y N 0.068 120.392 120.300 0.039 0.000 2.301 436 Y HA 0.599 5.150 4.550 0.001 0.000 0.325 436 Y C 0.624 176.551 175.900 0.045 0.000 1.203 436 Y CA -0.237 57.865 58.100 0.002 0.000 1.255 436 Y CB 0.735 39.162 38.460 -0.054 0.000 1.232 436 Y HN 0.463 nan 8.280 nan 0.000 0.501 437 Y N -0.966 119.417 120.300 0.139 0.000 2.588 437 Y HA 0.824 5.374 4.550 0.001 0.000 0.343 437 Y C -1.040 174.862 175.900 0.003 0.000 1.065 437 Y CA -1.469 56.626 58.100 -0.009 0.000 1.038 437 Y CB 1.668 40.122 38.460 -0.009 0.000 1.297 437 Y HN 0.505 nan 8.280 nan 0.000 0.467 438 S N 1.366 117.034 115.700 -0.053 0.000 2.547 438 S HA 0.828 5.299 4.470 0.001 0.000 0.270 438 S C -1.999 172.526 174.600 -0.125 0.000 1.150 438 S CA -0.696 57.488 58.200 -0.028 0.000 0.850 438 S CB 1.528 64.732 63.200 0.006 0.000 1.118 438 S HN 0.626 nan 8.310 nan 0.000 0.461 439 F N 0.710 120.878 119.950 0.363 0.000 2.588 439 F HA 0.682 5.210 4.527 0.001 0.000 0.310 439 F C 0.194 176.118 175.800 0.206 0.000 1.082 439 F CA -0.673 57.505 58.000 0.296 0.000 0.929 439 F CB 2.250 41.410 39.000 0.267 0.000 1.254 439 F HN 0.726 nan 8.300 nan 0.000 0.455 440 R N 1.638 122.341 120.500 0.338 0.000 2.437 440 R HA 0.750 5.091 4.340 0.001 0.000 0.310 440 R C -1.078 175.347 176.300 0.207 0.000 0.955 440 R CA 0.053 56.279 56.100 0.209 0.000 0.851 440 R CB 1.984 32.346 30.300 0.103 0.000 1.161 440 R HN 0.899 nan 8.270 nan 0.000 0.446 441 T N 2.825 117.498 114.554 0.197 0.000 2.649 441 T HA 0.475 4.826 4.350 0.001 0.000 0.305 441 T C -1.553 173.214 174.700 0.112 0.000 1.409 441 T CA -0.534 61.687 62.100 0.202 0.000 1.021 441 T CB 0.691 69.691 68.868 0.219 0.000 1.726 441 T HN 0.523 nan 8.240 nan 0.000 0.475 442 I N -0.029 120.558 120.570 0.029 0.000 2.603 442 I HA 0.723 4.894 4.170 0.001 0.000 0.300 442 I C -0.294 175.724 176.117 -0.165 0.000 1.017 442 I CA -1.047 60.180 61.300 -0.121 0.000 1.098 442 I CB 1.387 39.221 38.000 -0.278 0.000 1.279 442 I HN 0.584 nan 8.210 nan 0.000 0.437 443 K N 5.589 125.863 120.400 -0.209 0.000 2.412 443 K HA 0.327 4.648 4.320 0.001 0.000 0.284 443 K C -2.261 174.130 176.600 -0.348 0.000 1.046 443 K CA -1.269 54.800 56.287 -0.364 0.000 0.999 443 K CB 0.382 32.590 32.500 -0.487 0.000 0.941 443 K HN 0.531 nan 8.250 nan 0.000 0.474 444 P HA 0.130 nan 4.420 nan 0.000 0.274 444 P C -0.380 176.788 177.300 -0.221 0.000 1.237 444 P CA -0.463 62.485 63.100 -0.253 0.000 0.793 444 P CB 1.046 32.621 31.700 -0.207 0.000 0.977 445 G N 0.936 109.659 108.800 -0.128 0.000 2.434 445 G HA2 0.560 4.521 3.960 0.001 0.000 0.330 445 G HA3 0.560 4.521 3.960 0.001 0.000 0.330 445 G C -2.595 172.346 174.900 0.069 0.000 1.155 445 G CA -1.639 43.441 45.100 -0.034 0.000 0.917 445 G HN 0.347 nan 8.290 nan 0.000 0.493 446 P HA 0.267 nan 4.420 nan 0.000 0.273 446 P C -1.435 176.009 177.300 0.240 0.000 1.250 446 P CA 0.029 63.187 63.100 0.097 0.000 0.793 446 P CB 0.621 32.403 31.700 0.137 0.000 1.011 447 Y N -3.460 116.964 120.300 0.208 0.000 2.581 447 Y HA 0.656 5.207 4.550 0.002 0.000 0.337 447 Y C -3.139 172.637 175.900 -0.207 0.000 1.108 447 Y CA -3.335 54.730 58.100 -0.057 0.000 1.033 447 Y CB 0.358 38.718 38.460 -0.166 0.000 1.318 447 Y HN 0.160 nan 8.280 nan 0.000 0.459 448 P HA 0.266 nan 4.420 nan 0.000 0.276 448 P C -1.105 176.148 177.300 -0.079 0.000 1.244 448 P CA 0.139 62.708 63.100 -0.885 0.000 0.801 448 P CB 1.122 31.980 31.700 -1.404 0.000 1.006 449 W N -0.249 120.838 121.300 -0.354 0.000 3.248 449 W HA 0.385 5.045 4.660 0.001 0.000 0.311 449 W C -1.216 175.230 176.519 -0.123 0.000 1.258 449 W CA -1.051 56.219 57.345 -0.125 0.000 1.191 449 W CB 0.418 29.880 29.460 0.003 0.000 1.389 449 W HN 0.187 nan 8.180 nan 0.000 0.561 450 R N 2.794 123.257 120.500 -0.062 0.000 2.612 450 R HA 0.116 4.456 4.340 0.001 0.000 0.273 450 R C -0.077 176.018 176.300 -0.342 0.000 1.376 450 R CA 0.155 56.137 56.100 -0.197 0.000 1.171 450 R CB 0.143 30.403 30.300 -0.066 0.000 1.151 450 R HN 0.522 nan 8.270 nan 0.000 0.560 451 N N 0.948 119.245 118.700 -0.670 0.000 3.039 451 N HA 0.140 4.881 4.740 0.001 0.000 0.188 451 N C 0.488 175.752 175.510 -0.410 0.000 1.310 451 N CA 0.297 52.926 53.050 -0.702 0.000 1.111 451 N CB 0.221 37.854 38.487 -1.424 0.000 1.311 451 N HN 0.361 nan 8.380 nan 0.000 0.490 452 G N -0.386 108.159 108.800 -0.426 0.000 2.547 452 G HA2 0.343 4.304 3.960 0.001 0.000 0.291 452 G HA3 0.343 4.304 3.960 0.001 0.000 0.291 452 G C -1.847 172.916 174.900 -0.228 0.000 1.211 452 G CA -0.819 44.140 45.100 -0.236 0.000 0.950 452 G HN 0.316 nan 8.290 nan 0.000 0.504 453 P HA -0.025 nan 4.420 nan 0.000 0.225 453 P C 0.504 177.755 177.300 -0.081 0.000 1.148 453 P CA 1.071 64.112 63.100 -0.098 0.000 0.779 453 P CB 0.364 32.033 31.700 -0.051 0.000 0.780 454 N N -0.443 118.214 118.700 -0.071 0.000 2.646 454 N HA 0.069 4.810 4.740 0.001 0.000 0.296 454 N C -1.400 174.142 175.510 0.053 0.000 1.886 454 N CA -0.188 52.882 53.050 0.033 0.000 0.855 454 N CB -0.178 38.392 38.487 0.139 0.000 1.336 454 N HN -0.269 nan 8.380 nan 0.000 0.496 455 D N 0.206 120.485 120.400 -0.202 0.000 2.210 455 D HA 0.344 4.985 4.640 0.001 0.000 0.249 455 D C -0.608 175.587 176.300 -0.175 0.000 1.062 455 D CA 0.325 54.222 54.000 -0.171 0.000 0.891 455 D CB 0.679 41.136 40.800 -0.573 0.000 1.186 455 D HN 0.223 nan 8.370 nan 0.000 0.432 456 W N 1.893 123.303 121.300 0.183 0.000 2.830 456 W HA 0.292 4.953 4.660 0.001 0.000 0.335 456 W C 0.065 176.629 176.519 0.076 0.000 1.043 456 W CA -0.902 56.533 57.345 0.151 0.000 1.239 456 W CB 1.079 30.555 29.460 0.027 0.000 1.378 456 W HN -0.115 nan 8.180 nan 0.000 0.456 457 R N 3.164 123.665 120.500 0.002 0.000 2.491 457 R HA 0.279 4.620 4.340 0.001 0.000 0.283 457 R C -2.212 174.041 176.300 -0.079 0.000 1.072 457 R CA -2.180 53.763 56.100 -0.261 0.000 1.048 457 R CB -0.176 29.676 30.300 -0.746 0.000 0.983 457 R HN 0.117 nan 8.270 nan 0.000 0.450 458 P HA 0.042 nan 4.420 nan 0.000 0.272 458 P C -0.574 176.860 177.300 0.224 0.000 1.230 458 P CA -0.341 62.809 63.100 0.082 0.000 0.788 458 P CB 0.437 32.155 31.700 0.029 0.000 0.949 459 A N 2.510 125.438 122.820 0.179 0.000 2.565 459 A HA 0.268 4.589 4.320 0.001 0.000 0.237 459 A C 0.456 178.250 177.584 0.350 0.000 1.053 459 A CA 0.645 52.777 52.037 0.159 0.000 0.755 459 A CB -0.810 18.208 19.000 0.029 0.000 0.980 459 A HN 0.825 nan 8.150 nan 0.000 0.506 460 H N -0.401 118.728 119.070 0.099 0.000 3.064 460 H HA 0.594 5.151 4.556 0.001 0.000 0.352 460 H C -1.911 173.281 175.328 -0.227 0.000 1.260 460 H CA -1.082 54.850 56.048 -0.194 0.000 1.160 460 H CB 0.815 30.290 29.762 -0.480 0.000 1.879 460 H HN 0.459 nan 8.280 nan 0.000 0.544 461 I N 2.713 123.100 120.570 -0.305 0.000 2.433 461 I HA 0.192 4.362 4.170 0.001 0.000 0.292 461 I C 0.114 176.010 176.117 -0.369 0.000 1.001 461 I CA -0.713 60.427 61.300 -0.266 0.000 1.119 461 I CB 1.574 39.516 38.000 -0.097 0.000 1.289 461 I HN 0.444 nan 8.210 nan 0.000 0.438 462 H N 5.676 124.434 119.070 -0.520 0.000 2.652 462 H HA 0.351 4.908 4.556 0.002 0.000 0.349 462 H C -1.127 173.806 175.328 -0.658 0.000 1.099 462 H CA 0.336 55.877 56.048 -0.844 0.000 1.417 462 H CB 1.214 29.717 29.762 -2.099 0.000 1.457 462 H HN 0.292 nan 8.280 nan 0.000 0.568 463 F N -0.216 119.477 119.950 -0.429 0.000 2.576 463 F HA 0.443 4.972 4.527 0.002 0.000 0.313 463 F C 0.503 176.312 175.800 0.015 0.000 1.078 463 F CA -0.680 57.218 58.000 -0.170 0.000 0.921 463 F CB 2.445 41.396 39.000 -0.082 0.000 1.232 463 F HN 0.561 nan 8.300 nan 0.000 0.459 464 G N 3.039 112.005 108.800 0.276 0.000 2.666 464 G HA2 0.689 4.650 3.960 0.001 0.000 0.303 464 G HA3 0.689 4.650 3.960 0.001 0.000 0.303 464 G C -1.803 173.218 174.900 0.202 0.000 1.412 464 G CA -0.492 44.762 45.100 0.257 0.000 0.979 464 G HN 0.408 nan 8.290 nan 0.000 0.507 465 I N 1.818 122.492 120.570 0.175 0.000 2.466 465 I HA 0.267 4.438 4.170 0.001 0.000 0.289 465 I C 1.279 177.468 176.117 0.120 0.000 1.026 465 I CA -0.623 60.763 61.300 0.142 0.000 1.078 465 I CB 2.193 40.272 38.000 0.130 0.000 1.249 465 I HN 0.555 nan 8.210 nan 0.000 0.429 466 S N 4.038 119.819 115.700 0.135 0.000 2.325 466 S HA 0.403 4.873 4.470 0.001 0.000 0.214 466 S C 1.157 175.815 174.600 0.096 0.000 1.031 466 S CA 0.449 58.745 58.200 0.160 0.000 0.972 466 S CB -0.738 62.644 63.200 0.303 0.000 0.908 466 S HN 1.405 nan 8.310 nan 0.000 0.453 467 G N 1.905 110.761 108.800 0.094 0.000 2.782 467 G HA2 -0.122 3.838 3.960 0.001 0.000 0.228 467 G HA3 -0.122 3.838 3.960 0.001 0.000 0.228 467 G C -2.021 172.901 174.900 0.036 0.000 1.372 467 G CA -0.266 44.863 45.100 0.049 0.000 0.862 467 G HN 0.369 nan 8.290 nan 0.000 0.547 468 P HA 0.096 nan 4.420 nan 0.000 0.226 468 P C 0.862 178.149 177.300 -0.022 0.000 1.153 468 P CA 1.967 65.095 63.100 0.046 0.000 0.777 468 P CB 0.032 31.827 31.700 0.158 0.000 0.794 469 S N -1.305 114.298 115.700 -0.163 0.000 2.705 469 S HA 0.376 4.847 4.470 0.001 0.000 0.280 469 S C 0.982 175.479 174.600 -0.173 0.000 1.174 469 S CA -0.710 57.379 58.200 -0.186 0.000 0.823 469 S CB 0.368 63.369 63.200 -0.330 0.000 1.162 469 S HN -0.007 nan 8.310 nan 0.000 0.487 470 I N -1.315 119.184 120.570 -0.118 0.000 2.676 470 I HA 0.206 4.377 4.170 0.001 0.000 0.259 470 I C 2.111 178.159 176.117 -0.116 0.000 1.194 470 I CA 1.125 62.380 61.300 -0.076 0.000 1.473 470 I CB -0.661 37.320 38.000 -0.032 0.000 1.096 470 I HN 0.662 nan 8.210 nan 0.000 0.443 471 A N 1.944 124.638 122.820 -0.210 0.000 1.969 471 A HA -0.155 4.166 4.320 0.001 0.000 0.218 471 A C 2.439 179.878 177.584 -0.241 0.000 1.169 471 A CA 2.222 54.123 52.037 -0.227 0.000 0.635 471 A CB -1.126 17.696 19.000 -0.297 0.000 0.810 471 A HN 0.652 nan 8.150 nan 0.000 0.445 472 T N -2.793 111.567 114.554 -0.323 0.000 3.057 472 T HA 0.133 4.484 4.350 0.001 0.000 0.254 472 T C 0.853 175.509 174.700 -0.074 0.000 1.094 472 T CA 0.504 62.483 62.100 -0.202 0.000 1.088 472 T CB -0.306 68.406 68.868 -0.259 0.000 0.934 472 T HN 0.273 nan 8.240 nan 0.000 0.497 473 K N 1.750 122.118 120.400 -0.054 0.000 2.484 473 K HA 0.351 4.672 4.320 0.001 0.000 0.280 473 K C -0.803 175.815 176.600 0.030 0.000 1.013 473 K CA -0.380 55.916 56.287 0.014 0.000 1.029 473 K CB -0.034 32.482 32.500 0.026 0.000 0.902 473 K HN 0.400 nan 8.250 nan 0.000 0.481 474 L N 5.035 126.300 121.223 0.069 0.000 2.466 474 L HA 0.597 4.938 4.340 0.001 0.000 0.258 474 L C -1.564 175.384 176.870 0.129 0.000 0.973 474 L CA -0.564 54.328 54.840 0.087 0.000 0.826 474 L CB 1.669 43.787 42.059 0.098 0.000 1.372 474 L HN 0.774 nan 8.230 nan 0.000 0.409 475 I N 3.025 123.676 120.570 0.135 0.000 2.509 475 I HA 0.666 4.837 4.170 0.001 0.000 0.293 475 I C -0.289 175.911 176.117 0.139 0.000 1.020 475 I CA -0.237 61.166 61.300 0.172 0.000 1.088 475 I CB 2.183 40.311 38.000 0.213 0.000 1.267 475 I HN 0.704 nan 8.210 nan 0.000 0.430 476 T N 4.265 118.891 114.554 0.120 0.000 2.648 476 T HA 0.451 4.802 4.350 0.001 0.000 0.304 476 T C -1.921 172.728 174.700 -0.086 0.000 1.312 476 T CA -0.479 61.649 62.100 0.047 0.000 1.023 476 T CB 1.894 70.813 68.868 0.085 0.000 1.612 476 T HN 0.604 nan 8.240 nan 0.000 0.487 477 Q N 1.120 120.777 119.800 -0.239 0.000 2.331 477 Q HA 0.565 4.906 4.340 0.001 0.000 0.272 477 Q C -1.382 174.119 176.000 -0.832 0.000 1.062 477 Q CA -0.693 54.762 55.803 -0.581 0.000 0.806 477 Q CB 2.983 31.258 28.738 -0.771 0.000 1.312 477 Q HN 0.647 nan 8.270 nan 0.000 0.431 478 L N 2.368 122.983 121.223 -1.013 0.000 2.289 478 L HA 0.552 4.893 4.340 0.001 0.000 0.285 478 L C -1.625 174.534 176.870 -1.185 0.000 1.049 478 L CA -0.504 53.574 54.840 -1.271 0.000 0.804 478 L CB 0.523 41.609 42.059 -1.622 0.000 1.195 478 L HN 0.611 nan 8.230 nan 0.000 0.428 479 Y N 3.442 123.395 120.300 -0.579 0.000 2.567 479 Y HA 0.526 5.077 4.550 0.002 0.000 0.333 479 Y C -0.619 174.915 175.900 -0.610 0.000 1.106 479 Y CA -0.609 57.242 58.100 -0.414 0.000 1.157 479 Y CB 1.487 39.829 38.460 -0.197 0.000 1.277 479 Y HN 0.376 nan 8.280 nan 0.000 0.490 480 F N 0.323 120.260 119.950 -0.022 0.000 2.436 480 F HA 0.264 4.792 4.527 0.001 0.000 0.340 480 F C 0.435 176.248 175.800 0.021 0.000 1.113 480 F CA -1.198 56.731 58.000 -0.117 0.000 1.022 480 F CB 1.163 39.999 39.000 -0.273 0.000 1.128 480 F HN 0.455 nan 8.300 nan 0.000 0.466 481 E N 1.953 122.304 120.200 0.252 0.000 2.652 481 E HA 0.189 4.540 4.350 0.001 0.000 0.255 481 E C 1.236 177.945 176.600 0.182 0.000 0.952 481 E CA 1.183 57.713 56.400 0.218 0.000 0.947 481 E CB 0.150 30.014 29.700 0.273 0.000 0.912 481 E HN 0.932 nan 8.360 nan 0.000 0.489 482 G N 4.120 112.987 108.800 0.112 0.000 2.234 482 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 482 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 482 G C 0.135 175.068 174.900 0.054 0.000 0.987 482 G CA 0.177 45.322 45.100 0.075 0.000 0.625 482 G HN 0.756 nan 8.290 nan 0.000 0.532 483 D N 1.864 122.306 120.400 0.070 0.000 2.479 483 D HA 0.183 4.824 4.640 0.001 0.000 0.257 483 D C 0.186 176.486 176.300 0.000 0.000 1.230 483 D CA -0.802 53.223 54.000 0.041 0.000 0.912 483 D CB 1.113 41.963 40.800 0.083 0.000 1.130 483 D HN 0.275 nan 8.370 nan 0.000 0.515 484 P HA -0.109 nan 4.420 nan 0.000 0.225 484 P C 1.755 179.029 177.300 -0.043 0.000 1.148 484 P CA 0.533 63.614 63.100 -0.031 0.000 0.779 484 P CB 0.365 32.043 31.700 -0.037 0.000 0.780 485 L N -0.879 120.319 121.223 -0.042 0.000 2.156 485 L HA -0.085 4.256 4.340 0.001 0.000 0.208 485 L C 2.694 179.518 176.870 -0.078 0.000 1.095 485 L CA 0.759 55.575 54.840 -0.040 0.000 0.770 485 L CB -0.713 41.339 42.059 -0.012 0.000 0.914 485 L HN -0.139 nan 8.230 nan 0.000 0.439 486 I N 0.605 121.106 120.570 -0.115 0.000 2.113 486 I HA -0.285 3.886 4.170 0.001 0.000 0.242 486 I C -0.386 175.616 176.117 -0.190 0.000 1.057 486 I CA 1.750 62.919 61.300 -0.218 0.000 1.314 486 I CB -1.699 36.176 38.000 -0.207 0.000 1.022 486 I HN 0.262 nan 8.210 nan 0.000 0.408 487 P HA -0.090 nan 4.420 nan 0.000 0.230 487 P C 1.481 178.738 177.300 -0.071 0.000 1.158 487 P CA 1.422 64.467 63.100 -0.092 0.000 0.769 487 P CB -0.031 31.632 31.700 -0.063 0.000 0.807 488 M N -2.383 117.182 119.600 -0.060 0.000 2.441 488 M HA 0.069 4.550 4.480 0.001 0.000 0.244 488 M C 0.528 176.824 176.300 -0.008 0.000 1.122 488 M CA -0.047 55.240 55.300 -0.022 0.000 1.041 488 M CB 0.064 32.666 32.600 0.003 0.000 1.438 488 M HN -0.135 nan 8.290 nan 0.000 0.484 489 C N 2.881 122.149 119.300 -0.053 0.000 2.555 489 C HA 0.183 4.643 4.460 0.001 0.000 0.385 489 C C -1.065 173.902 174.990 -0.038 0.000 1.296 489 C CA -1.562 57.432 59.018 -0.041 0.000 1.757 489 C CB 0.261 27.910 27.740 -0.152 0.000 2.445 489 C HN 0.273 nan 8.230 nan 0.000 0.571 490 P HA -0.068 nan 4.420 nan 0.000 0.218 490 P C 1.359 178.651 177.300 -0.013 0.000 1.149 490 P CA 1.477 64.613 63.100 0.061 0.000 0.817 490 P CB 0.078 31.867 31.700 0.149 0.000 0.785 491 I N -1.323 119.168 120.570 -0.132 0.000 2.286 491 I HA -0.172 3.999 4.170 0.001 0.000 0.245 491 I C 2.198 178.200 176.117 -0.192 0.000 1.104 491 I CA 1.127 62.236 61.300 -0.318 0.000 1.397 491 I CB -0.646 37.005 38.000 -0.581 0.000 1.072 491 I HN -0.203 nan 8.210 nan 0.000 0.417 492 V N 0.954 120.736 119.914 -0.219 0.000 2.343 492 V HA -0.274 3.847 4.120 0.001 0.000 0.247 492 V C 2.094 178.095 176.094 -0.156 0.000 1.051 492 V CA 1.797 63.949 62.300 -0.247 0.000 1.036 492 V CB -0.692 30.877 31.823 -0.424 0.000 0.654 492 V HN 0.401 nan 8.190 nan 0.000 0.451 493 K N 0.988 121.319 120.400 -0.114 0.000 2.555 493 K HA -0.049 4.272 4.320 0.001 0.000 0.193 493 K C 2.069 178.647 176.600 -0.036 0.000 1.032 493 K CA 1.063 57.308 56.287 -0.070 0.000 1.004 493 K CB -0.229 32.243 32.500 -0.048 0.000 0.804 493 K HN 0.652 nan 8.250 nan 0.000 0.496 494 S N 0.709 116.394 115.700 -0.024 0.000 2.474 494 S HA -0.053 4.418 4.470 0.001 0.000 0.235 494 S C 0.861 175.455 174.600 -0.010 0.000 0.997 494 S CA 0.352 58.567 58.200 0.025 0.000 0.949 494 S CB -0.402 62.844 63.200 0.076 0.000 0.766 494 S HN 0.165 nan 8.310 nan 0.000 0.517 495 I N 1.848 122.380 120.570 -0.064 0.000 2.312 495 I HA 0.330 4.501 4.170 0.001 0.000 0.291 495 I C 1.337 177.380 176.117 -0.122 0.000 1.031 495 I CA -0.357 60.870 61.300 -0.122 0.000 1.293 495 I CB 1.293 39.175 38.000 -0.197 0.000 1.403 495 I HN 0.201 nan 8.210 nan 0.000 0.484 496 A N 5.250 128.007 122.820 -0.104 0.000 2.014 496 A HA -0.097 4.224 4.320 0.001 0.000 0.218 496 A C 1.020 178.545 177.584 -0.099 0.000 1.163 496 A CA 0.779 52.770 52.037 -0.076 0.000 0.652 496 A CB -0.369 18.612 19.000 -0.032 0.000 0.808 496 A HN 0.819 nan 8.150 nan 0.000 0.449 497 N N 0.089 118.683 118.700 -0.177 0.000 2.425 497 N HA 0.261 5.002 4.740 0.001 0.000 0.268 497 N C -1.830 173.542 175.510 -0.231 0.000 0.991 497 N CA -1.954 50.988 53.050 -0.178 0.000 0.931 497 N CB 1.713 40.101 38.487 -0.166 0.000 1.130 497 N HN -0.061 nan 8.380 nan 0.000 0.493 498 P HA -0.159 nan 4.420 nan 0.000 0.218 498 P C 0.462 177.701 177.300 -0.101 0.000 1.148 498 P CA 1.247 64.285 63.100 -0.104 0.000 0.822 498 P CB 0.407 32.077 31.700 -0.050 0.000 0.784 499 E N 0.026 120.185 120.200 -0.069 0.000 2.150 499 E HA -0.071 4.280 4.350 0.001 0.000 0.193 499 E C 2.251 178.800 176.600 -0.084 0.000 0.985 499 E CA 1.326 57.746 56.400 0.033 0.000 0.814 499 E CB -0.874 28.976 29.700 0.251 0.000 0.752 499 E HN 0.190 nan 8.360 nan 0.000 0.466 500 A N 0.007 122.504 122.820 -0.538 0.000 1.929 500 A HA -0.108 4.213 4.320 0.001 0.000 0.216 500 A C 2.368 179.719 177.584 -0.388 0.000 1.176 500 A CA 1.106 52.572 52.037 -0.951 0.000 0.628 500 A CB -0.499 17.440 19.000 -1.767 0.000 0.816 500 A HN 0.151 nan 8.150 nan 0.000 0.444 501 V N 0.279 120.029 119.914 -0.273 0.000 2.407 501 V HA -0.266 3.855 4.120 0.001 0.000 0.248 501 V C 2.616 178.677 176.094 -0.054 0.000 1.055 501 V CA 1.942 64.155 62.300 -0.146 0.000 1.049 501 V CB -0.780 30.954 31.823 -0.147 0.000 0.662 501 V HN 0.537 nan 8.190 nan 0.000 0.455 502 Q N -0.315 119.463 119.800 -0.036 0.000 2.226 502 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 502 Q C 2.213 178.249 176.000 0.060 0.000 0.975 502 Q CA 1.363 57.178 55.803 0.021 0.000 0.866 502 Q CB -0.327 28.430 28.738 0.032 0.000 0.915 502 Q HN 0.682 nan 8.270 nan 0.000 0.440 503 Q N -0.134 119.702 119.800 0.060 0.000 2.291 503 Q HA -0.010 4.331 4.340 0.001 0.000 0.205 503 Q C 1.677 177.758 176.000 0.135 0.000 0.970 503 Q CA 0.466 56.321 55.803 0.087 0.000 0.876 503 Q CB 0.193 29.007 28.738 0.127 0.000 0.935 503 Q HN 0.362 nan 8.270 nan 0.000 0.455 504 L N 0.234 121.553 121.223 0.160 0.000 2.558 504 L HA 0.162 4.503 4.340 0.001 0.000 0.225 504 L C 0.422 177.409 176.870 0.194 0.000 1.128 504 L CA -0.045 54.942 54.840 0.246 0.000 0.868 504 L CB 0.285 42.464 42.059 0.200 0.000 1.006 504 L HN 0.102 nan 8.230 nan 0.000 0.454 505 I N 0.874 121.545 120.570 0.168 0.000 2.312 505 I HA 0.246 4.416 4.170 0.001 0.000 0.291 505 I C 0.660 176.853 176.117 0.126 0.000 1.031 505 I CA -0.364 60.994 61.300 0.097 0.000 1.293 505 I CB 1.283 39.336 38.000 0.087 0.000 1.403 505 I HN -0.046 nan 8.210 nan 0.000 0.484 506 A N 7.938 130.746 122.820 -0.020 0.000 2.388 506 A HA 0.436 4.757 4.320 0.001 0.000 0.257 506 A C -0.109 177.638 177.584 0.273 0.000 1.095 506 A CA -0.471 51.637 52.037 0.119 0.000 0.791 506 A CB 0.361 19.282 19.000 -0.131 0.000 1.029 506 A HN 0.579 nan 8.150 nan 0.000 0.489 507 K N 1.631 122.207 120.400 0.293 0.000 2.138 507 K HA 0.353 4.674 4.320 0.001 0.000 0.263 507 K C -0.637 176.041 176.600 0.130 0.000 0.965 507 K CA -0.877 55.547 56.287 0.228 0.000 0.868 507 K CB 1.839 34.411 32.500 0.121 0.000 1.083 507 K HN 0.592 nan 8.250 nan 0.000 0.443 508 L N 2.257 123.458 121.223 -0.037 0.000 2.513 508 L HA -0.002 4.339 4.340 0.001 0.000 0.272 508 L C -0.221 176.515 176.870 -0.224 0.000 1.187 508 L CA 0.816 55.394 54.840 -0.438 0.000 0.895 508 L CB 0.009 41.895 42.059 -0.288 0.000 1.147 508 L HN 0.481 nan 8.230 nan 0.000 0.483 509 D N 5.141 125.384 120.400 -0.261 0.000 2.432 509 D HA 0.178 4.819 4.640 0.001 0.000 0.265 509 D C 0.819 177.057 176.300 -0.104 0.000 1.160 509 D CA -0.375 53.556 54.000 -0.115 0.000 0.911 509 D CB 0.753 41.521 40.800 -0.052 0.000 1.052 509 D HN 0.502 nan 8.370 nan 0.000 0.508 510 M N 1.356 120.904 119.600 -0.087 0.000 2.213 510 M HA -0.098 4.383 4.480 0.001 0.000 0.263 510 M C 1.291 177.565 176.300 -0.043 0.000 1.062 510 M CA 0.846 56.108 55.300 -0.064 0.000 1.105 510 M CB -0.680 31.891 32.600 -0.049 0.000 1.385 510 M HN 0.389 nan 8.290 nan 0.000 0.417 511 N N 0.470 119.147 118.700 -0.037 0.000 2.289 511 N HA -0.153 4.588 4.740 0.001 0.000 0.184 511 N C 1.067 176.560 175.510 -0.028 0.000 1.016 511 N CA 1.018 54.050 53.050 -0.028 0.000 0.872 511 N CB -0.366 38.105 38.487 -0.025 0.000 0.973 511 N HN 0.381 nan 8.380 nan 0.000 0.433 512 N N 0.268 118.951 118.700 -0.028 0.000 2.236 512 N HA 0.161 4.902 4.740 0.001 0.000 0.196 512 N C -0.325 175.179 175.510 -0.009 0.000 1.114 512 N CA -0.203 52.834 53.050 -0.020 0.000 0.859 512 N CB 0.361 38.839 38.487 -0.015 0.000 0.982 512 N HN 0.143 nan 8.380 nan 0.000 0.493 513 A N 0.143 122.954 122.820 -0.015 0.000 2.366 513 A HA 0.366 4.687 4.320 0.001 0.000 0.249 513 A C -0.161 177.422 177.584 -0.001 0.000 1.084 513 A CA -0.239 51.794 52.037 -0.007 0.000 0.794 513 A CB 0.183 19.170 19.000 -0.021 0.000 1.034 513 A HN 0.252 nan 8.150 nan 0.000 0.491 514 N N 1.603 120.308 118.700 0.007 0.000 2.501 514 N HA 0.397 5.138 4.740 0.001 0.000 0.245 514 N C -2.874 172.638 175.510 0.004 0.000 0.974 514 N CA -1.473 51.582 53.050 0.007 0.000 0.941 514 N CB 1.038 39.534 38.487 0.015 0.000 1.122 514 N HN 0.272 nan 8.380 nan 0.000 0.507 515 P HA -0.000 nan 4.420 nan 0.000 0.265 515 P C 0.465 177.765 177.300 0.000 0.000 1.187 515 P CA 0.148 63.247 63.100 -0.002 0.000 0.766 515 P CB 0.409 32.107 31.700 -0.004 0.000 0.820 516 M N -0.569 119.031 119.600 -0.000 0.000 2.856 516 M HA -0.245 4.235 4.480 0.001 0.000 0.189 516 M C 0.327 176.629 176.300 0.003 0.000 0.612 516 M CA 1.416 56.716 55.300 0.000 0.000 0.673 516 M CB -2.276 30.324 32.600 0.000 0.000 2.440 516 M HN 0.503 nan 8.290 nan 0.000 0.437 517 D N -0.381 120.023 120.400 0.006 0.000 3.118 517 D HA 0.261 4.902 4.640 0.001 0.000 0.222 517 D C 0.170 176.478 176.300 0.014 0.000 1.470 517 D CA 1.617 55.622 54.000 0.010 0.000 1.347 517 D CB 0.801 41.608 40.800 0.012 0.000 1.221 517 D HN 0.592 nan 8.370 nan 0.000 0.326 518 C N 0.567 119.879 119.300 0.019 0.000 3.239 518 C HA 0.762 5.223 4.460 0.001 0.000 0.329 518 C C -0.058 174.951 174.990 0.030 0.000 1.252 518 C CA -1.340 57.696 59.018 0.031 0.000 1.323 518 C CB 0.207 27.975 27.740 0.047 0.000 1.663 518 C HN 0.324 nan 8.230 nan 0.000 0.487 519 L N 1.827 123.074 121.223 0.041 0.000 2.490 519 L HA 0.770 5.110 4.340 0.001 0.000 0.245 519 L C 0.710 177.613 176.870 0.054 0.000 1.185 519 L CA 0.063 54.916 54.840 0.023 0.000 0.813 519 L CB 0.870 42.939 42.059 0.016 0.000 1.233 519 L HN 1.105 nan 8.230 nan 0.000 0.489 520 A N 0.054 122.864 122.820 -0.017 0.000 2.520 520 A HA 0.710 5.031 4.320 0.001 0.000 0.298 520 A C -1.898 175.599 177.584 -0.145 0.000 1.051 520 A CA -0.362 51.694 52.037 0.033 0.000 0.690 520 A CB 1.102 20.115 19.000 0.022 0.000 1.281 520 A HN 0.461 nan 8.150 nan 0.000 0.402 521 Y N 0.126 120.514 120.300 0.146 0.000 2.446 521 Y HA 0.721 5.271 4.550 0.001 0.000 0.345 521 Y C 0.326 176.311 175.900 0.142 0.000 0.984 521 Y CA -0.432 57.763 58.100 0.158 0.000 1.058 521 Y CB 2.236 40.824 38.460 0.213 0.000 1.220 521 Y HN 0.808 nan 8.280 nan 0.000 0.455 522 R N 2.625 123.278 120.500 0.255 0.000 2.445 522 R HA 0.616 4.957 4.340 0.001 0.000 0.308 522 R C -2.284 174.186 176.300 0.283 0.000 0.961 522 R CA -0.498 55.719 56.100 0.195 0.000 0.862 522 R CB 0.661 31.026 30.300 0.108 0.000 1.144 522 R HN 0.565 nan 8.270 nan 0.000 0.447 523 F N 4.335 124.330 119.950 0.076 0.000 2.828 523 F HA 0.398 4.925 4.527 0.001 0.000 0.355 523 F C -1.447 174.398 175.800 0.075 0.000 1.200 523 F CA -0.954 57.066 58.000 0.033 0.000 1.062 523 F CB 1.195 40.168 39.000 -0.044 0.000 1.351 523 F HN 0.572 nan 8.300 nan 0.000 0.504 524 D N 6.156 126.355 120.400 -0.335 0.000 2.264 524 D HA 0.502 5.143 4.640 0.001 0.000 0.249 524 D C -0.137 175.825 176.300 -0.564 0.000 1.070 524 D CA 0.228 54.054 54.000 -0.291 0.000 0.912 524 D CB 2.199 42.910 40.800 -0.149 0.000 1.193 524 D HN 0.428 nan 8.370 nan 0.000 0.427 525 I N 0.774 121.138 120.570 -0.343 0.000 2.509 525 I HA 0.289 4.460 4.170 0.001 0.000 0.293 525 I C -0.569 175.461 176.117 -0.144 0.000 1.020 525 I CA -1.041 60.070 61.300 -0.315 0.000 1.088 525 I CB 2.208 40.083 38.000 -0.209 0.000 1.267 525 I HN -0.098 nan 8.210 nan 0.000 0.430 526 V N 6.665 126.515 119.914 -0.107 0.000 2.378 526 V HA 0.454 4.575 4.120 0.001 0.000 0.288 526 V C 0.082 176.174 176.094 -0.004 0.000 1.016 526 V CA -0.513 61.757 62.300 -0.051 0.000 0.840 526 V CB 1.429 33.217 31.823 -0.057 0.000 0.994 526 V HN 0.482 nan 8.190 nan 0.000 0.431 527 L N 3.710 124.940 121.223 0.013 0.000 2.400 527 L HA 0.610 4.951 4.340 0.001 0.000 0.264 527 L C 0.738 177.639 176.870 0.052 0.000 1.061 527 L CA -0.993 53.873 54.840 0.043 0.000 0.799 527 L CB 0.845 42.932 42.059 0.046 0.000 1.240 527 L HN 0.498 nan 8.230 nan 0.000 0.461 528 R N 0.418 120.964 120.500 0.077 0.000 2.583 528 R HA 0.074 4.414 4.340 0.001 0.000 0.274 528 R C 0.287 176.693 176.300 0.177 0.000 0.998 528 R CA 0.073 56.239 56.100 0.109 0.000 1.081 528 R CB 0.092 30.477 30.300 0.142 0.000 0.940 528 R HN 0.824 nan 8.270 nan 0.000 0.413 529 G N 1.889 110.725 108.800 0.059 0.000 2.380 529 G HA2 -0.037 3.923 3.960 0.001 0.000 0.242 529 G HA3 -0.037 3.923 3.960 0.001 0.000 0.242 529 G C -0.600 174.485 174.900 0.310 0.000 1.298 529 G CA -0.306 44.835 45.100 0.067 0.000 0.878 529 G HN 0.571 nan 8.290 nan 0.000 0.542 530 Q N 1.045 121.048 119.800 0.337 0.000 2.333 530 Q HA 0.518 4.858 4.340 0.001 0.000 0.265 530 Q C 0.152 176.094 176.000 -0.097 0.000 0.989 530 Q CA -0.884 54.882 55.803 -0.062 0.000 0.842 530 Q CB 0.952 29.705 28.738 0.025 0.000 1.262 530 Q HN 0.770 nan 8.270 nan 0.000 0.451 531 R N 0.362 120.708 120.500 -0.258 0.000 2.888 531 R HA 0.772 5.113 4.340 0.001 0.000 0.264 531 R C -1.015 175.098 176.300 -0.311 0.000 1.045 531 R CA -0.840 55.084 56.100 -0.292 0.000 0.962 531 R CB 0.674 30.828 30.300 -0.245 0.000 1.210 531 R HN 0.358 nan 8.270 nan 0.000 0.479 532 K N 0.391 120.622 120.400 -0.282 0.000 2.168 532 K HA 0.297 4.618 4.320 0.001 0.000 0.258 532 K C 0.188 176.601 176.600 -0.311 0.000 1.010 532 K CA -0.029 56.112 56.287 -0.244 0.000 0.929 532 K CB 0.154 32.543 32.500 -0.185 0.000 0.998 532 K HN 0.768 nan 8.250 nan 0.000 0.479 533 T N -0.270 114.142 114.554 -0.237 0.000 2.868 533 T HA 0.544 4.895 4.350 0.001 0.000 0.292 533 T C -0.027 174.560 174.700 -0.189 0.000 1.028 533 T CA -0.134 61.829 62.100 -0.228 0.000 1.059 533 T CB 0.280 69.079 68.868 -0.114 0.000 0.991 533 T HN 1.020 nan 8.240 nan 0.000 0.531 534 H N -1.341 117.700 119.070 -0.048 0.000 2.974 534 H HA 0.444 5.001 4.556 0.001 0.000 0.366 534 H C -0.420 174.926 175.328 0.030 0.000 1.155 534 H CA -2.702 53.274 56.048 -0.121 0.000 1.186 534 H CB -0.286 29.434 29.762 -0.070 0.000 1.799 534 H HN 0.566 nan 8.280 nan 0.000 0.541 535 F N -0.700 119.330 119.950 0.133 0.000 3.021 535 F HA -0.276 4.252 4.527 0.001 0.000 0.256 535 F C 0.731 176.569 175.800 0.063 0.000 0.976 535 F CA 1.294 59.328 58.000 0.057 0.000 0.861 535 F CB -1.490 37.511 39.000 0.002 0.000 0.778 535 F HN 0.679 nan 8.300 nan 0.000 0.765 536 E N 0.000 120.292 120.200 0.154 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 0.000 0.976 536 E CB 0.000 29.737 29.700 0.061 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440