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 3pcb_1_R 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.668 122.151 122.820 -0.002 0.000 2.302 302 A HA 0.700 5.020 4.320 0.001 0.000 0.285 302 A C 0.118 177.706 177.584 0.006 0.000 1.105 302 A CA 0.600 52.639 52.037 0.003 0.000 0.816 302 A CB 0.097 19.098 19.000 0.002 0.000 1.067 302 A HN 0.967 nan 8.150 nan 0.000 0.489 303 Q N 0.240 120.046 119.800 0.009 0.000 2.394 303 Q HA 0.536 4.877 4.340 0.001 0.000 0.273 303 Q C -0.978 175.030 176.000 0.014 0.000 1.089 303 Q CA -0.350 55.458 55.803 0.008 0.000 0.812 303 Q CB 1.303 30.041 28.738 0.000 0.000 1.353 303 Q HN 0.894 nan 8.270 nan 0.000 0.438 304 D N 0.625 121.032 120.400 0.012 0.000 2.435 304 D HA 0.160 4.801 4.640 0.001 0.000 0.230 304 D C 0.341 176.636 176.300 -0.008 0.000 1.215 304 D CA 0.250 54.259 54.000 0.015 0.000 0.947 304 D CB 0.263 41.074 40.800 0.018 0.000 1.048 304 D HN 0.624 nan 8.370 nan 0.000 0.512 305 N N 0.616 119.304 118.700 -0.020 0.000 2.239 305 N HA 0.043 4.784 4.740 0.001 0.000 0.208 305 N C -0.485 174.965 175.510 -0.100 0.000 1.200 305 N CA -0.339 52.679 53.050 -0.053 0.000 0.895 305 N CB 0.423 38.880 38.487 -0.050 0.000 1.085 305 N HN 0.096 nan 8.380 nan 0.000 0.500 306 S N -0.016 115.615 115.700 -0.116 0.000 2.681 306 S HA 0.634 5.105 4.470 0.001 0.000 0.299 306 S C -0.373 174.054 174.600 -0.289 0.000 1.113 306 S CA -0.922 57.112 58.200 -0.276 0.000 1.013 306 S CB 1.899 64.813 63.200 -0.477 0.000 1.076 306 S HN 0.041 nan 8.310 nan 0.000 0.534 307 R N 0.054 120.290 120.500 -0.440 0.000 2.744 307 R HA 0.564 4.905 4.340 0.001 0.000 0.279 307 R C -1.812 174.202 176.300 -0.478 0.000 0.977 307 R CA -0.499 55.436 56.100 -0.274 0.000 0.906 307 R CB 1.372 31.565 30.300 -0.178 0.000 1.197 307 R HN 0.622 nan 8.270 nan 0.000 0.463 308 F N 0.405 120.372 119.950 0.028 0.000 2.507 308 F HA 0.296 4.824 4.527 0.001 0.000 0.325 308 F C 0.504 176.334 175.800 0.050 0.000 1.116 308 F CA -1.045 56.987 58.000 0.053 0.000 0.930 308 F CB 1.719 40.746 39.000 0.045 0.000 1.146 308 F HN 0.032 nan 8.300 nan 0.000 0.447 309 V N 5.080 125.120 119.914 0.209 0.000 2.681 309 V HA -0.128 3.993 4.120 0.001 0.000 0.306 309 V C 0.676 176.839 176.094 0.115 0.000 1.077 309 V CA -0.093 62.276 62.300 0.116 0.000 1.224 309 V CB -0.619 31.222 31.823 0.031 0.000 0.879 309 V HN 0.341 nan 8.190 nan 0.000 0.494 310 I N 5.438 126.059 120.570 0.085 0.000 2.815 310 I HA 0.064 4.234 4.170 0.001 0.000 0.291 310 I C 1.155 177.316 176.117 0.074 0.000 1.209 310 I CA 0.357 61.704 61.300 0.079 0.000 1.431 310 I CB -0.308 37.729 38.000 0.063 0.000 1.351 310 I HN 0.638 nan 8.210 nan 0.000 0.585 311 R N 3.247 123.803 120.500 0.093 0.000 2.590 311 R HA 0.031 4.372 4.340 0.001 0.000 0.274 311 R C -0.222 176.163 176.300 0.143 0.000 1.061 311 R CA -0.400 55.784 56.100 0.139 0.000 1.081 311 R CB 0.351 30.737 30.300 0.144 0.000 0.984 311 R HN 0.457 nan 8.270 nan 0.000 0.448 312 D N 2.110 122.618 120.400 0.181 0.000 2.456 312 D HA 0.069 4.709 4.640 0.001 0.000 0.219 312 D C 0.474 176.949 176.300 0.291 0.000 1.126 312 D CA -0.164 53.935 54.000 0.164 0.000 0.890 312 D CB 0.553 41.393 40.800 0.067 0.000 1.025 312 D HN 0.313 nan 8.370 nan 0.000 0.511 313 R N 2.477 123.110 120.500 0.222 0.000 2.339 313 R HA 0.077 4.418 4.340 0.001 0.000 0.199 313 R C 0.804 177.217 176.300 0.187 0.000 1.018 313 R CA 0.187 56.414 56.100 0.212 0.000 1.036 313 R CB 0.285 30.663 30.300 0.130 0.000 0.899 313 R HN 0.336 nan 8.270 nan 0.000 0.473 314 N N -0.721 118.094 118.700 0.191 0.000 2.322 314 N HA -0.082 4.659 4.740 0.001 0.000 0.181 314 N C 0.885 176.511 175.510 0.194 0.000 1.088 314 N CA 0.335 53.479 53.050 0.158 0.000 0.885 314 N CB 0.239 38.803 38.487 0.128 0.000 1.013 314 N HN 0.370 nan 8.380 nan 0.000 0.472 315 W N 1.857 123.163 121.300 0.009 0.000 2.480 315 W HA 0.010 4.670 4.660 -0.001 0.000 0.299 315 W C 0.336 176.807 176.519 -0.081 0.000 1.187 315 W CA 0.767 58.072 57.345 -0.067 0.000 1.347 315 W CB -0.204 29.175 29.460 -0.136 0.000 1.121 315 W HN -0.016 nan 8.180 nan 0.000 0.533 316 H N 1.490 120.654 119.070 0.157 0.000 2.679 316 H HA 0.104 4.661 4.556 0.002 0.000 0.369 316 H C -1.760 173.571 175.328 0.005 0.000 1.178 316 H CA -0.892 55.186 56.048 0.049 0.000 1.419 316 H CB 0.060 29.888 29.762 0.110 0.000 1.458 316 H HN -0.102 nan 8.280 nan 0.000 0.605 317 P HA 0.017 nan 4.420 nan 0.000 0.271 317 P C -0.057 177.303 177.300 0.099 0.000 1.218 317 P CA -0.337 62.807 63.100 0.074 0.000 0.780 317 P CB 1.209 32.951 31.700 0.070 0.000 0.901 318 K N 1.448 121.894 120.400 0.077 0.000 2.120 318 K HA 0.262 4.583 4.320 0.001 0.000 0.245 318 K C 1.534 178.177 176.600 0.072 0.000 1.024 318 K CA -0.305 56.025 56.287 0.071 0.000 0.906 318 K CB 0.174 32.708 32.500 0.058 0.000 1.051 318 K HN 0.444 nan 8.250 nan 0.000 0.491 319 A N 0.993 123.847 122.820 0.057 0.000 1.873 319 A HA -0.095 4.226 4.320 0.001 0.000 0.215 319 A C 0.846 178.456 177.584 0.043 0.000 1.186 319 A CA 1.006 53.071 52.037 0.048 0.000 0.616 319 A CB -0.179 18.840 19.000 0.031 0.000 0.823 319 A HN 0.435 nan 8.150 nan 0.000 0.442 320 L N 1.815 123.061 121.223 0.037 0.000 2.259 320 L HA 0.474 4.815 4.340 0.001 0.000 0.288 320 L C -0.177 176.720 176.870 0.045 0.000 1.051 320 L CA 0.578 55.436 54.840 0.029 0.000 0.824 320 L CB 0.902 42.972 42.059 0.017 0.000 1.206 320 L HN 0.221 nan 8.230 nan 0.000 0.429 321 T N 2.532 117.124 114.554 0.063 0.000 3.226 321 T HA 0.403 4.754 4.350 0.001 0.000 0.378 321 T C -1.954 172.803 174.700 0.094 0.000 1.380 321 T CA -1.534 60.620 62.100 0.089 0.000 1.396 321 T CB 0.879 69.828 68.868 0.134 0.000 1.044 321 T HN 0.370 nan 8.240 nan 0.000 0.586 322 P HA -0.205 nan 4.420 nan 0.000 0.220 322 P C 1.132 178.467 177.300 0.059 0.000 1.155 322 P CA 1.354 64.478 63.100 0.039 0.000 0.880 322 P CB 0.107 31.819 31.700 0.020 0.000 0.790 323 D N -2.668 117.782 120.400 0.083 0.000 2.218 323 D HA -0.160 4.480 4.640 0.001 0.000 0.204 323 D C 0.681 177.088 176.300 0.179 0.000 0.976 323 D CA 0.957 55.012 54.000 0.092 0.000 0.853 323 D CB -0.647 40.196 40.800 0.071 0.000 0.939 323 D HN 0.253 nan 8.370 nan 0.000 0.481 324 Y N 2.494 122.834 120.300 0.066 0.000 2.751 324 Y HA 0.168 4.719 4.550 0.001 0.000 0.333 324 Y C 1.081 177.034 175.900 0.088 0.000 1.122 324 Y CA -1.128 57.053 58.100 0.135 0.000 1.367 324 Y CB -0.419 38.132 38.460 0.152 0.000 1.242 324 Y HN -0.241 nan 8.280 nan 0.000 0.505 325 K N 1.209 121.665 120.400 0.094 0.000 2.097 325 K HA -0.240 4.081 4.320 0.001 0.000 0.214 325 K C 1.580 178.094 176.600 -0.143 0.000 1.052 325 K CA 2.502 58.766 56.287 -0.037 0.000 0.932 325 K CB -0.159 32.318 32.500 -0.038 0.000 0.716 325 K HN 0.520 nan 8.250 nan 0.000 0.455 326 T N 0.684 115.079 114.554 -0.265 0.000 2.881 326 T HA -0.128 4.223 4.350 0.001 0.000 0.270 326 T C 2.033 176.523 174.700 -0.351 0.000 1.068 326 T CA 1.480 63.401 62.100 -0.297 0.000 1.131 326 T CB -0.256 68.439 68.868 -0.287 0.000 0.871 326 T HN 0.431 nan 8.240 nan 0.000 0.479 327 S N 1.367 116.765 115.700 -0.503 0.000 2.442 327 S HA -0.053 4.417 4.470 0.001 0.000 0.236 327 S C 1.988 176.511 174.600 -0.128 0.000 1.007 327 S CA 0.508 58.541 58.200 -0.279 0.000 0.965 327 S CB -0.795 62.288 63.200 -0.194 0.000 0.773 327 S HN 0.521 nan 8.310 nan 0.000 0.504 328 I N 2.204 122.707 120.570 -0.112 0.000 2.091 328 I HA -0.207 3.963 4.170 0.001 0.000 0.239 328 I C 2.961 179.048 176.117 -0.050 0.000 1.061 328 I CA 1.677 62.941 61.300 -0.060 0.000 1.317 328 I CB -0.571 37.401 38.000 -0.046 0.000 1.031 328 I HN 0.484 nan 8.210 nan 0.000 0.401 329 A N -0.008 122.777 122.820 -0.058 0.000 2.218 329 A HA 0.065 4.386 4.320 0.001 0.000 0.209 329 A C 1.767 179.326 177.584 -0.041 0.000 1.168 329 A CA 0.420 52.431 52.037 -0.043 0.000 0.804 329 A CB -0.231 18.746 19.000 -0.039 0.000 0.834 329 A HN 0.348 nan 8.150 nan 0.000 0.482 330 R N 0.577 121.044 120.500 -0.055 0.000 2.696 330 R HA 0.189 4.530 4.340 0.001 0.000 0.355 330 R C -0.687 175.595 176.300 -0.030 0.000 1.138 330 R CA 0.369 56.443 56.100 -0.044 0.000 1.059 330 R CB 0.393 30.660 30.300 -0.055 0.000 1.380 330 R HN 0.449 nan 8.270 nan 0.000 0.578 331 S N -0.182 115.505 115.700 -0.023 0.000 2.557 331 S HA 0.571 5.042 4.470 0.001 0.000 0.291 331 S C -2.593 172.005 174.600 -0.003 0.000 1.116 331 S CA -1.732 56.463 58.200 -0.008 0.000 0.992 331 S CB 2.175 65.371 63.200 -0.006 0.000 1.028 331 S HN -0.106 nan 8.310 nan 0.000 0.484 332 P HA 0.355 nan 4.420 nan 0.000 0.269 332 P C 0.282 177.585 177.300 0.005 0.000 1.215 332 P CA -0.604 62.498 63.100 0.003 0.000 0.780 332 P CB 0.529 32.233 31.700 0.006 0.000 0.898 333 R N -0.088 120.414 120.500 0.004 0.000 2.282 333 R HA 0.134 4.475 4.340 0.001 0.000 0.195 333 R C 0.505 176.809 176.300 0.007 0.000 0.909 333 R CA 0.298 56.401 56.100 0.005 0.000 1.039 333 R CB 0.272 30.574 30.300 0.003 0.000 1.015 333 R HN 0.576 nan 8.270 nan 0.000 0.513 334 Q N 0.435 120.240 119.800 0.008 0.000 2.260 334 Q HA 0.439 4.780 4.340 0.001 0.000 0.238 334 Q C -0.279 175.728 176.000 0.012 0.000 0.948 334 Q CA -0.321 55.487 55.803 0.009 0.000 0.895 334 Q CB 1.401 30.144 28.738 0.008 0.000 1.218 334 Q HN 0.050 nan 8.270 nan 0.000 0.470 335 A N 1.739 124.567 122.820 0.013 0.000 2.386 335 A HA 0.346 4.667 4.320 0.001 0.000 0.248 335 A C 0.114 177.708 177.584 0.016 0.000 1.082 335 A CA -0.419 51.628 52.037 0.016 0.000 0.789 335 A CB 0.124 19.134 19.000 0.017 0.000 1.025 335 A HN 0.672 nan 8.150 nan 0.000 0.490 336 L N 1.279 122.513 121.223 0.018 0.000 2.467 336 L HA 0.187 4.527 4.340 0.001 0.000 0.270 336 L C -0.225 176.656 176.870 0.017 0.000 1.205 336 L CA -0.389 54.461 54.840 0.016 0.000 0.828 336 L CB 0.662 42.733 42.059 0.018 0.000 1.101 336 L HN 0.404 nan 8.230 nan 0.000 0.479 337 V N 2.045 121.968 119.914 0.016 0.000 2.364 337 V HA 0.152 4.272 4.120 0.001 0.000 0.272 337 V C 0.301 176.406 176.094 0.019 0.000 1.036 337 V CA -0.356 61.954 62.300 0.016 0.000 0.880 337 V CB 1.227 33.059 31.823 0.014 0.000 0.991 337 V HN 0.790 nan 8.190 nan 0.000 0.460 338 S N 6.539 122.252 115.700 0.022 0.000 2.565 338 S HA 0.707 5.178 4.470 0.001 0.000 0.276 338 S C -0.131 174.484 174.600 0.025 0.000 1.326 338 S CA -0.330 57.885 58.200 0.025 0.000 1.045 338 S CB 0.683 63.900 63.200 0.028 0.000 0.918 338 S HN 0.713 nan 8.310 nan 0.000 0.505 339 I N -0.519 120.067 120.570 0.027 0.000 2.894 339 I HA 0.639 4.809 4.170 0.001 0.000 0.302 339 I C -2.673 173.464 176.117 0.033 0.000 1.188 339 I CA -2.637 58.679 61.300 0.027 0.000 1.014 339 I CB 1.434 39.447 38.000 0.023 0.000 1.242 339 I HN 0.342 nan 8.210 nan 0.000 0.430 340 P HA 0.181 nan 4.420 nan 0.000 0.269 340 P C -1.168 176.157 177.300 0.043 0.000 1.215 340 P CA -0.067 63.056 63.100 0.037 0.000 0.780 340 P CB 0.569 32.288 31.700 0.032 0.000 0.898 341 Q N 0.512 120.344 119.800 0.053 0.000 2.314 341 Q HA 0.408 4.749 4.340 0.001 0.000 0.258 341 Q C 0.418 176.450 176.000 0.054 0.000 0.954 341 Q CA -0.158 55.685 55.803 0.068 0.000 0.890 341 Q CB 0.893 29.695 28.738 0.107 0.000 1.210 341 Q HN 0.628 nan 8.270 nan 0.000 0.410 342 S N 1.159 116.891 115.700 0.053 0.000 2.740 342 S HA 0.388 4.858 4.470 0.001 0.000 0.300 342 S C 0.628 175.256 174.600 0.048 0.000 1.147 342 S CA -0.917 57.307 58.200 0.041 0.000 0.871 342 S CB 0.615 63.833 63.200 0.030 0.000 1.173 342 S HN 0.783 nan 8.310 nan 0.000 0.510 343 I N 1.191 121.783 120.570 0.037 0.000 2.423 343 I HA -0.148 4.023 4.170 0.001 0.000 0.254 343 I C 2.038 178.176 176.117 0.036 0.000 1.151 343 I CA 1.378 62.700 61.300 0.038 0.000 1.421 343 I CB -0.394 37.621 38.000 0.024 0.000 1.079 343 I HN 0.753 nan 8.210 nan 0.000 0.431 344 S N 0.697 116.415 115.700 0.028 0.000 2.359 344 S HA -0.214 4.256 4.470 0.001 0.000 0.224 344 S C 1.663 176.276 174.600 0.021 0.000 1.035 344 S CA 1.870 60.082 58.200 0.021 0.000 1.018 344 S CB -0.124 63.086 63.200 0.017 0.000 0.876 344 S HN 0.529 nan 8.310 nan 0.000 0.448 345 E N 0.067 120.287 120.200 0.032 0.000 2.250 345 E HA 0.019 4.370 4.350 0.001 0.000 0.192 345 E C 2.033 178.657 176.600 0.040 0.000 0.986 345 E CA 1.059 57.474 56.400 0.026 0.000 0.849 345 E CB -0.150 29.571 29.700 0.036 0.000 0.797 345 E HN 0.623 nan 8.360 nan 0.000 0.482 346 T N -1.832 112.791 114.554 0.115 0.000 3.107 346 T HA 0.091 4.442 4.350 0.001 0.000 0.249 346 T C 0.762 175.589 174.700 0.211 0.000 1.096 346 T CA 0.166 62.426 62.100 0.266 0.000 1.012 346 T CB -0.355 68.704 68.868 0.319 0.000 0.977 346 T HN 0.111 nan 8.240 nan 0.000 0.527 347 T N -1.899 112.708 114.554 0.088 0.000 2.940 347 T HA 0.814 5.165 4.350 0.001 0.000 0.288 347 T C 0.014 174.718 174.700 0.006 0.000 1.045 347 T CA -0.515 61.617 62.100 0.055 0.000 1.018 347 T CB 1.927 70.814 68.868 0.032 0.000 1.151 347 T HN 0.512 nan 8.240 nan 0.000 0.529 348 G N 0.429 109.223 108.800 -0.011 0.000 2.559 348 G HA2 0.647 4.608 3.960 0.001 0.000 0.291 348 G HA3 0.647 4.608 3.960 0.001 0.000 0.291 348 G C -3.131 171.715 174.900 -0.090 0.000 1.424 348 G CA -1.135 43.941 45.100 -0.039 0.000 0.786 348 G HN 0.791 nan 8.290 nan 0.000 0.485 349 P HA 0.247 nan 4.420 nan 0.000 0.274 349 P C -1.036 175.974 177.300 -0.483 0.000 1.231 349 P CA -0.477 62.392 63.100 -0.385 0.000 0.790 349 P CB 1.248 32.571 31.700 -0.628 0.000 0.951 350 N N 1.414 119.801 118.700 -0.521 0.000 2.354 350 N HA 0.208 4.949 4.740 0.001 0.000 0.287 350 N C -0.788 174.468 175.510 -0.423 0.000 1.016 350 N CA -0.408 52.443 53.050 -0.332 0.000 0.871 350 N CB 0.807 39.212 38.487 -0.137 0.000 1.299 350 N HN 0.155 nan 8.380 nan 0.000 0.482 351 F N 1.570 121.545 119.950 0.042 0.000 2.668 351 F HA 0.258 4.786 4.527 0.001 0.000 0.297 351 F C 2.076 177.905 175.800 0.047 0.000 1.124 351 F CA -0.366 57.665 58.000 0.051 0.000 1.353 351 F CB 0.340 39.403 39.000 0.104 0.000 0.992 351 F HN 0.419 nan 8.300 nan 0.000 0.524 352 S N -0.441 115.284 115.700 0.041 0.000 2.387 352 S HA -0.249 4.221 4.470 0.001 0.000 0.230 352 S C 1.362 175.820 174.600 -0.236 0.000 1.035 352 S CA 1.633 59.760 58.200 -0.122 0.000 1.014 352 S CB -0.444 62.551 63.200 -0.343 0.000 0.836 352 S HN 0.575 nan 8.310 nan 0.000 0.466 353 H N -0.498 118.634 119.070 0.104 0.000 2.524 353 H HA 0.334 4.891 4.556 0.001 0.000 0.280 353 H C 0.037 175.371 175.328 0.009 0.000 1.018 353 H CA -0.551 55.531 56.048 0.056 0.000 1.165 353 H CB 0.059 29.836 29.762 0.025 0.000 1.411 353 H HN 0.168 nan 8.280 nan 0.000 0.569 354 L N 1.206 122.442 121.223 0.022 0.000 2.426 354 L HA 0.264 4.605 4.340 0.001 0.000 0.271 354 L C 0.899 177.536 176.870 -0.387 0.000 1.169 354 L CA -0.020 54.681 54.840 -0.232 0.000 0.836 354 L CB 0.720 42.543 42.059 -0.394 0.000 1.112 354 L HN 0.154 nan 8.230 nan 0.000 0.465 355 G N 4.739 113.357 108.800 -0.304 0.000 2.663 355 G HA2 0.342 4.302 3.960 0.001 0.000 0.320 355 G HA3 0.342 4.302 3.960 0.001 0.000 0.320 355 G C -0.668 174.116 174.900 -0.195 0.000 0.937 355 G CA -0.388 44.615 45.100 -0.163 0.000 1.332 355 G HN 0.432 nan 8.290 nan 0.000 0.461 356 F N 1.592 121.568 119.950 0.043 0.000 2.412 356 F HA 0.457 4.985 4.527 0.001 0.000 0.348 356 F C 1.352 177.171 175.800 0.032 0.000 1.102 356 F CA -0.332 57.692 58.000 0.040 0.000 1.196 356 F CB 1.214 40.238 39.000 0.039 0.000 1.144 356 F HN 0.453 nan 8.300 nan 0.000 0.541 357 G N 0.709 109.647 108.800 0.230 0.000 2.606 357 G HA2 0.380 4.341 3.960 0.001 0.000 0.252 357 G HA3 0.380 4.341 3.960 0.001 0.000 0.252 357 G C 0.677 175.650 174.900 0.123 0.000 1.206 357 G CA -0.207 44.967 45.100 0.124 0.000 0.861 357 G HN 0.915 nan 8.290 nan 0.000 0.561 358 A N -0.097 122.710 122.820 -0.023 0.000 2.168 358 A HA 0.058 4.379 4.320 0.001 0.000 0.215 358 A C 1.378 178.948 177.584 -0.023 0.000 1.152 358 A CA 0.982 52.962 52.037 -0.094 0.000 0.716 358 A CB -0.174 18.653 19.000 -0.289 0.000 0.794 358 A HN 0.614 nan 8.150 nan 0.000 0.465 359 H N -1.008 118.174 119.070 0.186 0.000 2.662 359 H HA 0.132 4.689 4.556 0.001 0.000 0.268 359 H C 0.323 175.742 175.328 0.151 0.000 1.152 359 H CA -0.368 55.750 56.048 0.117 0.000 1.072 359 H CB 0.073 29.871 29.762 0.059 0.000 1.660 359 H HN 0.359 nan 8.280 nan 0.000 0.584 360 D N 0.425 121.054 120.400 0.381 0.000 2.133 360 D HA -0.165 4.475 4.640 0.001 0.000 0.195 360 D C 1.649 178.189 176.300 0.400 0.000 0.997 360 D CA 1.504 55.720 54.000 0.359 0.000 0.840 360 D CB -0.142 40.878 40.800 0.367 0.000 0.947 360 D HN 0.764 nan 8.370 nan 0.000 0.452 361 H N -2.311 116.895 119.070 0.226 0.000 2.517 361 H HA 0.277 4.834 4.556 0.001 0.000 0.282 361 H C -0.340 175.191 175.328 0.338 0.000 1.023 361 H CA -0.367 55.880 56.048 0.331 0.000 1.169 361 H CB 0.242 30.029 29.762 0.041 0.000 1.454 361 H HN -0.198 nan 8.280 nan 0.000 0.556 362 D N 1.164 121.423 120.400 -0.234 0.000 2.458 362 D HA 0.080 4.721 4.640 0.001 0.000 0.258 362 D C 0.538 176.839 176.300 0.003 0.000 1.134 362 D CA -0.617 53.279 54.000 -0.173 0.000 0.915 362 D CB 0.726 41.330 40.800 -0.326 0.000 1.028 362 D HN 0.212 nan 8.370 nan 0.000 0.508 363 L N 2.632 123.904 121.223 0.082 0.000 2.450 363 L HA -0.082 4.259 4.340 0.001 0.000 0.224 363 L C 1.951 178.912 176.870 0.152 0.000 1.149 363 L CA 0.697 55.593 54.840 0.094 0.000 0.816 363 L CB -0.333 41.796 42.059 0.117 0.000 0.932 363 L HN 0.423 nan 8.230 nan 0.000 0.449 364 L N -1.532 119.759 121.223 0.113 0.000 2.313 364 L HA -0.022 4.319 4.340 0.001 0.000 0.214 364 L C 1.748 178.648 176.870 0.049 0.000 1.119 364 L CA 1.480 56.381 54.840 0.103 0.000 0.809 364 L CB -0.133 41.962 42.059 0.060 0.000 0.933 364 L HN 0.214 nan 8.230 nan 0.000 0.449 365 L N -1.362 119.850 121.223 -0.017 0.000 2.993 365 L HA 0.170 4.510 4.340 0.001 0.000 0.264 365 L C 1.261 178.126 176.870 -0.008 0.000 1.154 365 L CA 0.057 54.849 54.840 -0.080 0.000 0.972 365 L CB -0.118 41.725 42.059 -0.359 0.000 1.373 365 L HN 0.249 nan 8.230 nan 0.000 0.564 366 N N 0.476 119.211 118.700 0.058 0.000 2.521 366 N HA -0.089 4.652 4.740 0.001 0.000 0.188 366 N C 0.272 175.863 175.510 0.135 0.000 1.146 366 N CA 0.135 53.258 53.050 0.121 0.000 0.893 366 N CB -0.066 38.506 38.487 0.142 0.000 0.975 366 N HN 0.204 nan 8.380 nan 0.000 0.451 372 L N 1.911 123.163 121.223 0.049 0.000 2.325 372 L HA 0.602 4.943 4.340 0.001 0.000 0.279 372 L C -1.813 175.091 176.870 0.056 0.000 1.054 372 L CA -2.256 52.615 54.840 0.051 0.000 0.804 372 L CB 0.980 43.055 42.059 0.027 0.000 1.200 372 L HN 0.290 nan 8.230 nan 0.000 0.436 373 P HA 0.193 nan 4.420 nan 0.000 0.269 373 P C -0.349 176.930 177.300 -0.035 0.000 1.215 373 P CA -0.069 63.056 63.100 0.042 0.000 0.780 373 P CB 0.573 32.313 31.700 0.067 0.000 0.898 374 I N 1.023 121.551 120.570 -0.070 0.000 2.472 374 I HA 0.593 4.763 4.170 0.001 0.000 0.290 374 I C 1.083 177.115 176.117 -0.142 0.000 1.016 374 I CA 0.750 62.001 61.300 -0.082 0.000 1.348 374 I CB 0.620 38.583 38.000 -0.062 0.000 1.417 374 I HN 0.626 nan 8.210 nan 0.000 0.521 375 G N 4.249 112.976 108.800 -0.121 0.000 2.347 375 G HA2 -0.038 3.922 3.960 0.001 0.000 0.477 375 G HA3 -0.038 3.922 3.960 0.001 0.000 0.477 375 G C -1.268 173.560 174.900 -0.120 0.000 1.349 375 G CA -1.027 43.982 45.100 -0.152 0.000 1.000 375 G HN 0.559 nan 8.290 nan 0.000 0.605 376 E N 0.697 120.821 120.200 -0.126 0.000 2.265 376 E HA 0.275 4.626 4.350 0.001 0.000 0.272 376 E C 0.487 177.048 176.600 -0.064 0.000 1.067 376 E CA -0.011 56.338 56.400 -0.086 0.000 0.900 376 E CB 0.592 30.235 29.700 -0.095 0.000 1.017 376 E HN 0.391 nan 8.360 nan 0.000 0.431 377 R N 3.681 124.165 120.500 -0.026 0.000 2.351 377 R HA 0.262 4.603 4.340 0.001 0.000 0.318 377 R C 0.238 176.568 176.300 0.051 0.000 1.055 377 R CA 0.152 56.257 56.100 0.008 0.000 0.968 377 R CB -0.134 30.174 30.300 0.014 0.000 0.974 377 R HN 0.527 nan 8.270 nan 0.000 0.439 378 I N -0.917 119.704 120.570 0.086 0.000 3.074 378 I HA 0.568 4.738 4.170 0.001 0.000 0.310 378 I C -0.784 175.447 176.117 0.190 0.000 1.153 378 I CA -1.359 60.038 61.300 0.162 0.000 0.993 378 I CB 2.133 40.279 38.000 0.243 0.000 1.237 378 I HN 0.366 nan 8.210 nan 0.000 0.443 379 I N 3.530 124.233 120.570 0.222 0.000 2.378 379 I HA 0.447 4.618 4.170 0.001 0.000 0.291 379 I C -0.818 175.486 176.117 0.311 0.000 0.992 379 I CA -1.023 60.414 61.300 0.230 0.000 1.154 379 I CB 2.077 40.170 38.000 0.155 0.000 1.315 379 I HN 0.297 nan 8.210 nan 0.000 0.448 380 V N 6.013 126.154 119.914 0.378 0.000 2.334 380 V HA 0.782 4.902 4.120 0.001 0.000 0.281 380 V C 0.121 176.460 176.094 0.408 0.000 1.016 380 V CA -0.301 62.276 62.300 0.461 0.000 0.832 380 V CB 1.032 33.193 31.823 0.563 0.000 0.999 380 V HN 0.843 nan 8.190 nan 0.000 0.439 381 A N 3.594 126.532 122.820 0.196 0.000 2.527 381 A HA 1.089 5.410 4.320 0.001 0.000 0.293 381 A C 0.011 177.432 177.584 -0.272 0.000 1.117 381 A CA -0.097 51.831 52.037 -0.182 0.000 0.723 381 A CB 2.248 21.203 19.000 -0.076 0.000 1.313 381 A HN 1.451 nan 8.150 nan 0.000 0.411 382 G N -0.444 107.988 108.800 -0.614 0.000 2.325 382 G HA2 0.529 4.489 3.960 0.001 0.000 0.295 382 G HA3 0.529 4.489 3.960 0.001 0.000 0.295 382 G C -1.576 173.214 174.900 -0.183 0.000 1.274 382 G CA -0.717 44.246 45.100 -0.228 0.000 0.857 382 G HN 0.742 nan 8.290 nan 0.000 0.499 383 R N -1.190 119.270 120.500 -0.067 0.000 2.807 383 R HA 0.693 5.034 4.340 0.001 0.000 0.276 383 R C -1.203 175.069 176.300 -0.046 0.000 0.979 383 R CA -0.681 55.289 56.100 -0.217 0.000 0.928 383 R CB 2.456 32.480 30.300 -0.460 0.000 1.191 383 R HN 0.399 nan 8.270 nan 0.000 0.471 384 V N 4.073 123.957 119.914 -0.050 0.000 2.357 384 V HA 0.422 4.543 4.120 0.001 0.000 0.284 384 V C 0.026 176.086 176.094 -0.058 0.000 1.018 384 V CA -0.607 61.681 62.300 -0.019 0.000 0.841 384 V CB 1.142 32.986 31.823 0.034 0.000 0.991 384 V HN 0.581 nan 8.190 nan 0.000 0.437 385 V N 1.354 121.237 119.914 -0.050 0.000 3.155 385 V HA 0.882 5.003 4.120 0.001 0.000 0.313 385 V C -0.750 175.346 176.094 0.005 0.000 1.162 385 V CA -0.801 61.481 62.300 -0.030 0.000 1.048 385 V CB 2.317 34.112 31.823 -0.046 0.000 1.092 385 V HN 0.788 nan 8.190 nan 0.000 0.447 386 D N 0.060 120.482 120.400 0.037 0.000 2.487 386 D HA 0.306 4.947 4.640 0.001 0.000 0.262 386 D C 0.723 177.029 176.300 0.009 0.000 1.130 386 D CA -0.500 53.539 54.000 0.066 0.000 1.038 386 D CB 1.282 42.173 40.800 0.151 0.000 1.142 386 D HN 0.609 nan 8.370 nan 0.000 0.575 387 Q N -1.185 118.582 119.800 -0.055 0.000 2.291 387 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 387 Q C 0.957 176.804 176.000 -0.254 0.000 0.976 387 Q CA 1.261 56.943 55.803 -0.201 0.000 0.875 387 Q CB -0.323 28.232 28.738 -0.305 0.000 0.927 387 Q HN 0.526 nan 8.270 nan 0.000 0.450 388 Y N -0.807 119.483 120.300 -0.015 0.000 2.546 388 Y HA 0.117 4.668 4.550 0.002 0.000 0.287 388 Y C 1.619 177.508 175.900 -0.020 0.000 1.158 388 Y CA 0.659 58.748 58.100 -0.018 0.000 1.307 388 Y CB 0.341 38.791 38.460 -0.016 0.000 1.036 388 Y HN 0.197 nan 8.280 nan 0.000 0.532 389 G N 0.395 109.243 108.800 0.079 0.000 2.141 389 G HA2 -0.301 3.659 3.960 0.001 0.000 0.242 389 G HA3 -0.301 3.659 3.960 0.001 0.000 0.242 389 G C 0.267 175.190 174.900 0.039 0.000 0.982 389 G CA 0.020 45.142 45.100 0.037 0.000 0.662 389 G HN 0.317 nan 8.290 nan 0.000 0.527 390 K N 0.993 121.433 120.400 0.066 0.000 2.205 390 K HA 0.494 4.815 4.320 0.001 0.000 0.279 390 K C -2.333 174.277 176.600 0.018 0.000 1.027 390 K CA -1.965 54.347 56.287 0.043 0.000 0.932 390 K CB 1.206 33.744 32.500 0.064 0.000 1.032 390 K HN 0.017 nan 8.250 nan 0.000 0.466 391 P HA -0.003 nan 4.420 nan 0.000 0.272 391 P C -1.086 176.212 177.300 -0.004 0.000 1.223 391 P CA -0.391 62.686 63.100 -0.040 0.000 0.784 391 P CB 0.697 32.364 31.700 -0.056 0.000 0.923 392 V N 4.641 124.552 119.914 -0.005 0.000 2.266 392 V HA 0.270 4.391 4.120 0.001 0.000 0.271 392 V C -1.946 174.164 176.094 0.027 0.000 1.032 392 V CA -1.710 60.608 62.300 0.030 0.000 0.806 392 V CB 0.875 32.727 31.823 0.048 0.000 1.052 392 V HN 0.571 nan 8.190 nan 0.000 0.449 393 P HA 0.266 nan 4.420 nan 0.000 0.281 393 P C -0.157 177.170 177.300 0.045 0.000 1.249 393 P CA -0.303 62.816 63.100 0.030 0.000 0.810 393 P CB 0.455 32.171 31.700 0.026 0.000 1.008 394 N N -2.386 116.341 118.700 0.046 0.000 2.705 394 N HA -0.165 4.576 4.740 0.001 0.000 0.255 394 N C -0.214 175.356 175.510 0.100 0.000 1.008 394 N CA 0.913 53.998 53.050 0.058 0.000 0.742 394 N CB -1.870 36.642 38.487 0.043 0.000 0.906 394 N HN 0.468 nan 8.380 nan 0.000 0.541 395 T N -0.106 114.510 114.554 0.104 0.000 2.945 395 T HA 0.602 4.953 4.350 0.001 0.000 0.286 395 T C -0.561 174.235 174.700 0.161 0.000 1.025 395 T CA -0.803 61.386 62.100 0.149 0.000 1.039 395 T CB 1.036 69.974 68.868 0.116 0.000 1.068 395 T HN 0.225 nan 8.240 nan 0.000 0.497 396 L N 4.818 126.173 121.223 0.219 0.000 2.276 396 L HA 0.625 4.966 4.340 0.001 0.000 0.286 396 L C -1.046 175.894 176.870 0.117 0.000 1.061 396 L CA -0.086 54.850 54.840 0.159 0.000 0.807 396 L CB 0.855 42.960 42.059 0.077 0.000 1.177 396 L HN 0.379 nan 8.230 nan 0.000 0.429 397 V N 4.993 124.976 119.914 0.114 0.000 2.409 397 V HA 0.528 4.649 4.120 0.001 0.000 0.291 397 V C -0.353 175.876 176.094 0.225 0.000 1.020 397 V CA -0.679 61.713 62.300 0.153 0.000 0.848 397 V CB 1.436 33.310 31.823 0.085 0.000 0.990 397 V HN 0.773 nan 8.190 nan 0.000 0.430 398 E N 4.821 125.105 120.200 0.140 0.000 2.238 398 E HA 0.835 5.186 4.350 0.001 0.000 0.267 398 E C -0.856 175.677 176.600 -0.112 0.000 0.887 398 E CA -0.852 55.600 56.400 0.087 0.000 0.769 398 E CB 2.495 32.263 29.700 0.115 0.000 1.187 398 E HN 0.746 nan 8.360 nan 0.000 0.416 399 M N 0.440 119.889 119.600 -0.252 0.000 2.520 399 M HA 0.743 5.223 4.480 0.001 0.000 0.283 399 M C -1.954 174.300 176.300 -0.076 0.000 1.237 399 M CA -0.730 54.250 55.300 -0.533 0.000 0.885 399 M CB 1.178 32.927 32.600 -1.418 0.000 1.727 399 M HN 0.571 nan 8.290 nan 0.000 0.468 400 W N 0.919 122.078 121.300 -0.234 0.000 3.167 400 W HA 0.863 5.525 4.660 0.002 0.000 0.324 400 W C -1.869 174.695 176.519 0.076 0.000 1.230 400 W CA -0.443 56.858 57.345 -0.073 0.000 1.184 400 W CB 0.986 30.425 29.460 -0.033 0.000 1.414 400 W HN 1.171 nan 8.180 nan 0.000 0.551 401 Q N 1.657 121.571 119.800 0.189 0.000 2.738 401 Q HA 0.773 5.114 4.340 0.001 0.000 0.301 401 Q C -1.268 174.665 176.000 -0.111 0.000 0.901 401 Q CA -1.225 54.608 55.803 0.050 0.000 0.756 401 Q CB 1.475 30.186 28.738 -0.045 0.000 1.463 401 Q HN 0.903 nan 8.270 nan 0.000 0.432 402 A N 1.067 123.519 122.820 -0.614 0.000 2.240 402 A HA 0.584 4.905 4.320 0.001 0.000 0.292 402 A C -0.161 177.309 177.584 -0.190 0.000 1.121 402 A CA -0.042 51.568 52.037 -0.712 0.000 0.851 402 A CB 0.010 18.368 19.000 -1.070 0.000 1.167 402 A HN 0.831 nan 8.150 nan 0.000 0.503 403 N N -0.777 117.829 118.700 -0.156 0.000 2.374 403 N HA 0.367 5.108 4.740 0.001 0.000 0.284 403 N C 0.914 176.235 175.510 -0.314 0.000 1.280 403 N CA 0.237 53.083 53.050 -0.340 0.000 0.963 403 N CB -0.039 38.327 38.487 -0.202 0.000 1.141 403 N HN 0.628 nan 8.380 nan 0.000 0.565 404 A N -1.449 121.158 122.820 -0.356 0.000 2.076 404 A HA 0.024 4.345 4.320 0.001 0.000 0.220 404 A C 1.763 179.275 177.584 -0.121 0.000 1.160 404 A CA 1.725 53.617 52.037 -0.240 0.000 0.653 404 A CB -1.440 17.418 19.000 -0.236 0.000 0.801 404 A HN 0.826 nan 8.150 nan 0.000 0.455 405 G N -2.536 106.224 108.800 -0.067 0.000 3.088 405 G HA2 0.390 4.351 3.960 0.001 0.000 0.217 405 G HA3 0.390 4.351 3.960 0.001 0.000 0.217 405 G C 1.059 176.062 174.900 0.173 0.000 1.159 405 G CA 0.456 45.582 45.100 0.043 0.000 0.760 405 G HN 1.587 nan 8.290 nan 0.000 0.550 406 G N -0.325 108.523 108.800 0.081 0.000 2.136 406 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 406 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 406 G C 0.309 175.246 174.900 0.062 0.000 0.989 406 G CA 0.215 45.398 45.100 0.139 0.000 0.682 406 G HN 0.669 nan 8.290 nan 0.000 0.522 407 R N 0.014 120.529 120.500 0.025 0.000 2.265 407 R HA 0.668 5.009 4.340 0.001 0.000 0.319 407 R C -0.350 175.907 176.300 -0.072 0.000 1.006 407 R CA -0.960 55.169 56.100 0.048 0.000 0.880 407 R CB 0.112 30.453 30.300 0.069 0.000 1.077 407 R HN 0.178 nan 8.270 nan 0.000 0.454 408 Y N 2.198 122.481 120.300 -0.028 0.000 2.335 408 Y HA 0.357 4.907 4.550 0.001 0.000 0.323 408 Y C 0.893 176.812 175.900 0.031 0.000 1.224 408 Y CA -0.352 57.745 58.100 -0.004 0.000 1.241 408 Y CB 1.186 39.618 38.460 -0.047 0.000 1.235 408 Y HN 0.388 nan 8.280 nan 0.000 0.492 409 R N 3.449 124.065 120.500 0.194 0.000 3.235 409 R HA 0.143 4.484 4.340 0.001 0.000 0.232 409 R C -1.392 174.987 176.300 0.131 0.000 1.475 409 R CA 0.044 56.194 56.100 0.084 0.000 1.405 409 R CB -0.532 29.729 30.300 -0.066 0.000 1.266 409 R HN 0.669 nan 8.270 nan 0.000 0.650 410 H N 1.549 120.646 119.070 0.045 0.000 3.038 410 H HA 0.138 4.695 4.556 0.001 0.000 0.362 410 H C -0.041 175.292 175.328 0.009 0.000 1.167 410 H CA -0.661 55.392 56.048 0.007 0.000 1.197 410 H CB 1.420 31.167 29.762 -0.025 0.000 1.840 410 H HN 0.265 nan 8.280 nan 0.000 0.540 411 K N 2.280 122.789 120.400 0.181 0.000 2.049 411 K HA -0.251 4.070 4.320 0.001 0.000 0.219 411 K C 1.086 177.831 176.600 0.242 0.000 1.056 411 K CA 2.389 58.778 56.287 0.170 0.000 0.946 411 K CB -0.138 32.398 32.500 0.059 0.000 0.723 411 K HN 0.588 nan 8.250 nan 0.000 0.453 412 N N 0.846 119.772 118.700 0.377 0.000 2.550 412 N HA -0.090 4.651 4.740 0.001 0.000 0.186 412 N C -0.014 175.513 175.510 0.028 0.000 1.110 412 N CA -0.092 53.018 53.050 0.100 0.000 0.912 412 N CB 0.039 38.517 38.487 -0.015 0.000 0.968 412 N HN 0.152 nan 8.380 nan 0.000 0.448 413 D N 1.046 121.486 120.400 0.068 0.000 2.393 413 D HA 0.088 4.729 4.640 0.001 0.000 0.232 413 D C 0.072 176.433 176.300 0.103 0.000 1.192 413 D CA -0.346 53.694 54.000 0.067 0.000 0.882 413 D CB 0.444 41.301 40.800 0.095 0.000 1.038 413 D HN -0.070 nan 8.370 nan 0.000 0.499 414 R N 3.368 123.929 120.500 0.103 0.000 2.609 414 R HA 0.084 4.425 4.340 0.001 0.000 0.326 414 R C -0.197 176.189 176.300 0.143 0.000 1.090 414 R CA -0.700 55.459 56.100 0.099 0.000 1.072 414 R CB -1.225 29.118 30.300 0.072 0.000 1.330 414 R HN 0.419 nan 8.270 nan 0.000 0.572 415 Y N 2.490 122.811 120.300 0.035 0.000 2.411 415 Y HA -0.016 4.535 4.550 0.002 0.000 0.333 415 Y C 1.703 177.629 175.900 0.043 0.000 1.186 415 Y CA -0.842 57.283 58.100 0.041 0.000 1.381 415 Y CB 0.876 39.368 38.460 0.054 0.000 1.273 415 Y HN 0.126 nan 8.280 nan 0.000 0.546 416 L N 3.198 124.174 121.223 -0.411 0.000 2.456 416 L HA 0.215 4.556 4.340 0.001 0.000 0.224 416 L C 0.731 177.312 176.870 -0.482 0.000 1.148 416 L CA 0.778 55.393 54.840 -0.375 0.000 0.825 416 L CB -1.037 40.894 42.059 -0.213 0.000 0.937 416 L HN 0.641 nan 8.230 nan 0.000 0.450 417 A N 2.278 124.589 122.820 -0.847 0.000 2.440 417 A HA 0.491 4.812 4.320 0.001 0.000 0.251 417 A C -2.085 175.392 177.584 -0.179 0.000 1.089 417 A CA -1.122 50.681 52.037 -0.391 0.000 0.779 417 A CB -0.447 18.407 19.000 -0.243 0.000 1.022 417 A HN 0.252 nan 8.150 nan 0.000 0.492 418 P HA 0.280 nan 4.420 nan 0.000 0.274 418 P C -0.453 176.831 177.300 -0.026 0.000 1.246 418 P CA -0.279 62.790 63.100 -0.052 0.000 0.795 418 P CB 0.617 32.293 31.700 -0.040 0.000 1.006 419 L N 0.963 122.182 121.223 -0.006 0.000 2.439 419 L HA 0.258 4.599 4.340 0.001 0.000 0.261 419 L C 0.914 177.788 176.870 0.006 0.000 1.153 419 L CA -0.038 54.804 54.840 0.005 0.000 0.808 419 L CB 0.233 42.300 42.059 0.014 0.000 1.126 419 L HN 0.364 nan 8.230 nan 0.000 0.460 420 D N 2.786 123.193 120.400 0.012 0.000 2.349 420 D HA 0.225 4.865 4.640 0.001 0.000 0.232 420 D C -1.783 174.551 176.300 0.056 0.000 1.071 420 D CA -2.131 51.887 54.000 0.030 0.000 0.832 420 D CB 1.833 42.642 40.800 0.015 0.000 1.086 420 D HN 0.143 nan 8.370 nan 0.000 0.504 421 P HA -0.081 nan 4.420 nan 0.000 0.221 421 P C 0.062 177.551 177.300 0.315 0.000 1.145 421 P CA 0.898 64.111 63.100 0.188 0.000 0.795 421 P CB 0.291 32.073 31.700 0.136 0.000 0.775 422 N N -2.023 116.822 118.700 0.243 0.000 2.235 422 N HA 0.146 4.887 4.740 0.001 0.000 0.209 422 N C -0.537 175.169 175.510 0.327 0.000 1.122 422 N CA -0.216 53.028 53.050 0.324 0.000 0.845 422 N CB -0.041 38.563 38.487 0.196 0.000 1.004 422 N HN 0.068 nan 8.380 nan 0.000 0.499 423 F N -0.511 119.350 119.950 -0.148 0.000 2.529 423 F HA 0.602 5.130 4.527 0.001 0.000 0.320 423 F C 0.932 176.190 175.800 -0.904 0.000 1.118 423 F CA -0.949 56.849 58.000 -0.336 0.000 0.915 423 F CB 1.514 40.397 39.000 -0.196 0.000 1.161 423 F HN -0.089 nan 8.300 nan 0.000 0.445 424 G N 1.729 109.709 108.800 -1.368 0.000 2.692 424 G HA2 0.383 4.343 3.960 0.001 0.000 0.209 424 G HA3 0.383 4.343 3.960 0.001 0.000 0.209 424 G C 0.855 175.211 174.900 -0.906 0.000 1.166 424 G CA 0.232 44.672 45.100 -1.100 0.000 0.844 424 G HN 1.700 nan 8.290 nan 0.000 0.596 425 G N -1.253 106.851 108.800 -1.160 0.000 2.145 425 G HA2 0.031 3.992 3.960 0.001 0.000 0.176 425 G HA3 0.031 3.992 3.960 0.001 0.000 0.176 425 G C -0.326 174.458 174.900 -0.194 0.000 1.013 425 G CA -0.029 44.663 45.100 -0.679 0.000 0.689 425 G HN 1.106 nan 8.290 nan 0.000 0.506 426 V N -0.766 119.050 119.914 -0.163 0.000 2.841 426 V HA 0.981 5.102 4.120 0.001 0.000 0.310 426 V C 0.508 176.592 176.094 -0.016 0.000 1.090 426 V CA -0.049 62.233 62.300 -0.030 0.000 0.930 426 V CB 1.979 33.801 31.823 -0.001 0.000 1.014 426 V HN 1.301 nan 8.190 nan 0.000 0.425 427 G N 3.045 111.841 108.800 -0.008 0.000 2.692 427 G HA2 0.854 4.815 3.960 0.001 0.000 0.291 427 G HA3 0.854 4.815 3.960 0.001 0.000 0.291 427 G C -1.538 173.498 174.900 0.226 0.000 1.423 427 G CA -0.975 44.202 45.100 0.127 0.000 0.843 427 G HN 0.880 nan 8.290 nan 0.000 0.486 428 R N -1.638 119.139 120.500 0.462 0.000 2.668 428 R HA 0.791 5.132 4.340 0.001 0.000 0.272 428 R C -1.422 175.065 176.300 0.311 0.000 1.019 428 R CA -0.841 55.505 56.100 0.411 0.000 0.894 428 R CB 1.476 31.972 30.300 0.325 0.000 1.228 428 R HN 0.878 nan 8.270 nan 0.000 0.460 429 C N 2.476 121.823 119.300 0.078 0.000 2.985 429 C HA 0.641 5.101 4.460 0.001 0.000 0.332 429 C C -1.504 173.306 174.990 -0.300 0.000 1.164 429 C CA -0.754 58.087 59.018 -0.296 0.000 1.347 429 C CB 1.629 29.060 27.740 -0.514 0.000 1.764 429 C HN 0.921 nan 8.230 nan 0.000 0.489 430 L N 5.293 126.223 121.223 -0.489 0.000 2.282 430 L HA 0.632 4.973 4.340 0.001 0.000 0.288 430 L C 0.966 177.768 176.870 -0.112 0.000 1.033 430 L CA 0.534 55.230 54.840 -0.239 0.000 0.807 430 L CB 1.804 43.672 42.059 -0.317 0.000 1.209 430 L HN 0.954 nan 8.230 nan 0.000 0.423 431 T N 0.477 115.033 114.554 0.002 0.000 2.903 431 T HA 0.238 4.588 4.350 0.001 0.000 0.314 431 T C 0.092 174.805 174.700 0.023 0.000 1.078 431 T CA -0.456 61.673 62.100 0.048 0.000 1.114 431 T CB 0.367 69.286 68.868 0.086 0.000 0.987 431 T HN 0.701 nan 8.240 nan 0.000 0.548 432 D N 1.070 121.496 120.400 0.043 0.000 2.478 432 D HA 0.218 4.858 4.640 0.001 0.000 0.274 432 D C 1.303 177.633 176.300 0.050 0.000 1.234 432 D CA -0.709 53.315 54.000 0.041 0.000 1.069 432 D CB -0.126 40.707 40.800 0.054 0.000 1.113 432 D HN 0.426 nan 8.370 nan 0.000 0.571 433 S N -1.232 114.498 115.700 0.050 0.000 2.465 433 S HA -0.137 4.334 4.470 0.001 0.000 0.241 433 S C 0.859 175.489 174.600 0.050 0.000 1.000 433 S CA 0.941 59.168 58.200 0.044 0.000 0.964 433 S CB -0.272 62.952 63.200 0.039 0.000 0.763 433 S HN 0.509 nan 8.310 nan 0.000 0.512 434 D N 0.244 120.696 120.400 0.087 0.000 2.369 434 D HA 0.239 4.880 4.640 0.001 0.000 0.211 434 D C 1.244 177.461 176.300 -0.138 0.000 1.077 434 D CA 0.497 54.538 54.000 0.067 0.000 0.842 434 D CB 0.506 41.485 40.800 0.298 0.000 0.947 434 D HN 0.499 nan 8.370 nan 0.000 0.509 435 G N 1.163 109.908 108.800 -0.092 0.000 2.136 435 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 435 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 435 G C -0.145 174.622 174.900 -0.221 0.000 0.989 435 G CA -0.171 44.840 45.100 -0.148 0.000 0.682 435 G HN 0.265 nan 8.290 nan 0.000 0.522 436 Y N 0.069 120.389 120.300 0.033 0.000 2.310 436 Y HA 0.608 5.159 4.550 0.001 0.000 0.326 436 Y C 0.615 176.526 175.900 0.019 0.000 1.151 436 Y CA -0.456 57.636 58.100 -0.014 0.000 1.195 436 Y CB 0.823 39.242 38.460 -0.069 0.000 1.210 436 Y HN 0.441 nan 8.280 nan 0.000 0.483 437 Y N -0.649 119.726 120.300 0.124 0.000 2.609 437 Y HA 0.830 5.381 4.550 0.001 0.000 0.342 437 Y C -0.909 174.970 175.900 -0.035 0.000 1.058 437 Y CA -1.503 56.575 58.100 -0.038 0.000 1.055 437 Y CB 1.772 40.205 38.460 -0.045 0.000 1.292 437 Y HN 0.479 nan 8.280 nan 0.000 0.476 438 S N 1.544 117.165 115.700 -0.131 0.000 2.537 438 S HA 0.812 5.283 4.470 0.001 0.000 0.271 438 S C -2.034 172.483 174.600 -0.139 0.000 1.148 438 S CA -0.649 57.496 58.200 -0.090 0.000 0.868 438 S CB 1.137 64.316 63.200 -0.035 0.000 1.115 438 S HN 0.635 nan 8.310 nan 0.000 0.461 439 F N 0.941 121.096 119.950 0.343 0.000 2.603 439 F HA 0.712 5.240 4.527 0.001 0.000 0.317 439 F C 0.407 176.325 175.800 0.198 0.000 1.066 439 F CA -0.819 57.353 58.000 0.288 0.000 0.941 439 F CB 2.033 41.202 39.000 0.282 0.000 1.291 439 F HN 0.655 nan 8.300 nan 0.000 0.472 440 R N 1.309 122.016 120.500 0.346 0.000 2.451 440 R HA 0.608 4.949 4.340 0.001 0.000 0.307 440 R C -1.132 175.284 176.300 0.194 0.000 0.965 440 R CA 0.045 56.268 56.100 0.204 0.000 0.865 440 R CB 1.850 32.214 30.300 0.106 0.000 1.174 440 R HN 0.913 nan 8.270 nan 0.000 0.455 441 T N 2.996 117.662 114.554 0.187 0.000 2.598 441 T HA 0.578 4.928 4.350 0.001 0.000 0.289 441 T C -1.187 173.565 174.700 0.088 0.000 1.056 441 T CA -0.607 61.603 62.100 0.182 0.000 1.088 441 T CB 0.862 69.847 68.868 0.196 0.000 1.519 441 T HN 0.543 nan 8.240 nan 0.000 0.488 442 I N -0.093 120.476 120.570 -0.003 0.000 2.603 442 I HA 0.697 4.868 4.170 0.001 0.000 0.300 442 I C -0.387 175.612 176.117 -0.196 0.000 1.017 442 I CA -1.129 60.077 61.300 -0.157 0.000 1.098 442 I CB 1.672 39.475 38.000 -0.328 0.000 1.279 442 I HN 0.504 nan 8.210 nan 0.000 0.437 443 K N 6.319 126.579 120.400 -0.234 0.000 2.379 443 K HA 0.354 4.675 4.320 0.001 0.000 0.284 443 K C -2.272 174.115 176.600 -0.354 0.000 1.044 443 K CA -1.370 54.687 56.287 -0.383 0.000 0.974 443 K CB 0.561 32.742 32.500 -0.532 0.000 0.962 443 K HN 0.491 nan 8.250 nan 0.000 0.474 444 P HA 0.113 nan 4.420 nan 0.000 0.274 444 P C -0.368 176.808 177.300 -0.207 0.000 1.237 444 P CA -0.432 62.520 63.100 -0.247 0.000 0.793 444 P CB 1.039 32.618 31.700 -0.201 0.000 0.977 445 G N 1.258 109.985 108.800 -0.122 0.000 2.412 445 G HA2 0.520 4.481 3.960 0.001 0.000 0.318 445 G HA3 0.520 4.481 3.960 0.001 0.000 0.318 445 G C -2.509 172.443 174.900 0.087 0.000 1.146 445 G CA -1.566 43.519 45.100 -0.025 0.000 0.882 445 G HN 0.372 nan 8.290 nan 0.000 0.501 446 P HA 0.235 nan 4.420 nan 0.000 0.273 446 P C -1.418 176.065 177.300 0.304 0.000 1.250 446 P CA 0.071 63.264 63.100 0.155 0.000 0.793 446 P CB 0.609 32.392 31.700 0.138 0.000 1.011 447 Y N -3.250 117.196 120.300 0.244 0.000 2.552 447 Y HA 0.651 5.202 4.550 0.002 0.000 0.337 447 Y C -3.122 172.690 175.900 -0.147 0.000 1.094 447 Y CA -3.217 54.877 58.100 -0.011 0.000 1.028 447 Y CB 0.706 39.080 38.460 -0.143 0.000 1.321 447 Y HN 0.173 nan 8.280 nan 0.000 0.456 448 P HA 0.234 nan 4.420 nan 0.000 0.281 448 P C -1.157 176.062 177.300 -0.135 0.000 1.249 448 P CA 0.140 62.678 63.100 -0.938 0.000 0.810 448 P CB 1.280 32.002 31.700 -1.630 0.000 1.008 449 W N 1.121 122.210 121.300 -0.352 0.000 3.118 449 W HA 0.426 5.086 4.660 0.001 0.000 0.328 449 W C -1.022 175.426 176.519 -0.118 0.000 1.239 449 W CA -1.249 56.025 57.345 -0.118 0.000 1.176 449 W CB 0.503 29.977 29.460 0.024 0.000 1.433 449 W HN 0.214 nan 8.180 nan 0.000 0.562 450 R N 2.785 123.219 120.500 -0.111 0.000 2.893 450 R HA 0.080 4.421 4.340 0.001 0.000 0.243 450 R C -0.021 176.037 176.300 -0.404 0.000 1.481 450 R CA 0.167 56.125 56.100 -0.237 0.000 1.250 450 R CB -0.066 30.181 30.300 -0.088 0.000 1.213 450 R HN 0.514 nan 8.270 nan 0.000 0.609 451 N N 0.732 118.993 118.700 -0.733 0.000 2.871 451 N HA 0.126 4.866 4.740 0.001 0.000 0.204 451 N C 0.593 175.856 175.510 -0.412 0.000 1.233 451 N CA 0.331 52.938 53.050 -0.738 0.000 1.124 451 N CB 0.250 37.896 38.487 -1.403 0.000 1.414 451 N HN 0.352 nan 8.380 nan 0.000 0.511 452 G N -0.449 108.109 108.800 -0.403 0.000 2.547 452 G HA2 0.336 4.297 3.960 0.001 0.000 0.291 452 G HA3 0.336 4.297 3.960 0.001 0.000 0.291 452 G C -1.802 172.971 174.900 -0.212 0.000 1.211 452 G CA -0.827 44.142 45.100 -0.219 0.000 0.950 452 G HN 0.289 nan 8.290 nan 0.000 0.504 453 P HA -0.052 nan 4.420 nan 0.000 0.220 453 P C 0.584 177.835 177.300 -0.082 0.000 1.148 453 P CA 1.095 64.138 63.100 -0.094 0.000 0.803 453 P CB 0.341 32.012 31.700 -0.049 0.000 0.782 454 N N -0.299 118.365 118.700 -0.060 0.000 2.672 454 N HA 0.079 4.820 4.740 0.001 0.000 0.295 454 N C -1.361 174.185 175.510 0.059 0.000 1.924 454 N CA -0.213 52.859 53.050 0.036 0.000 0.851 454 N CB -0.257 38.314 38.487 0.140 0.000 1.281 454 N HN -0.245 nan 8.380 nan 0.000 0.494 455 D N 0.288 120.592 120.400 -0.160 0.000 2.210 455 D HA 0.304 4.945 4.640 0.001 0.000 0.249 455 D C -0.578 175.672 176.300 -0.085 0.000 1.078 455 D CA 0.278 54.206 54.000 -0.120 0.000 0.875 455 D CB 0.678 41.200 40.800 -0.464 0.000 1.175 455 D HN 0.235 nan 8.370 nan 0.000 0.440 456 W N 1.922 123.315 121.300 0.156 0.000 2.781 456 W HA 0.316 4.977 4.660 0.001 0.000 0.333 456 W C 0.195 176.749 176.519 0.058 0.000 1.047 456 W CA -0.901 56.521 57.345 0.127 0.000 1.236 456 W CB 1.123 30.595 29.460 0.021 0.000 1.394 456 W HN -0.108 nan 8.180 nan 0.000 0.466 457 R N 2.917 123.416 120.500 -0.002 0.000 2.490 457 R HA 0.333 4.674 4.340 0.001 0.000 0.280 457 R C -2.263 173.992 176.300 -0.076 0.000 1.077 457 R CA -2.265 53.660 56.100 -0.292 0.000 1.065 457 R CB -0.150 29.697 30.300 -0.755 0.000 1.003 457 R HN 0.104 nan 8.270 nan 0.000 0.470 458 P HA 0.051 nan 4.420 nan 0.000 0.272 458 P C -0.584 176.869 177.300 0.256 0.000 1.223 458 P CA -0.280 62.857 63.100 0.061 0.000 0.784 458 P CB 0.466 32.143 31.700 -0.039 0.000 0.923 459 A N 2.852 125.806 122.820 0.223 0.000 2.540 459 A HA 0.339 4.660 4.320 0.001 0.000 0.239 459 A C 0.408 178.241 177.584 0.415 0.000 1.061 459 A CA 0.614 52.782 52.037 0.218 0.000 0.758 459 A CB -0.679 18.358 19.000 0.062 0.000 0.991 459 A HN 0.835 nan 8.150 nan 0.000 0.502 460 H N -0.688 118.467 119.070 0.143 0.000 3.003 460 H HA 0.591 5.148 4.556 0.001 0.000 0.327 460 H C -1.982 173.233 175.328 -0.189 0.000 1.353 460 H CA -1.094 54.882 56.048 -0.121 0.000 1.142 460 H CB 0.769 30.325 29.762 -0.343 0.000 1.864 460 H HN 0.469 nan 8.280 nan 0.000 0.529 461 I N 2.313 122.698 120.570 -0.309 0.000 2.436 461 I HA 0.186 4.356 4.170 0.001 0.000 0.289 461 I C -0.084 175.779 176.117 -0.423 0.000 1.010 461 I CA -0.673 60.438 61.300 -0.314 0.000 1.098 461 I CB 1.739 39.648 38.000 -0.153 0.000 1.266 461 I HN 0.440 nan 8.210 nan 0.000 0.434 462 H N 5.923 124.625 119.070 -0.613 0.000 2.610 462 H HA 0.338 4.895 4.556 0.002 0.000 0.336 462 H C -1.123 173.691 175.328 -0.857 0.000 1.087 462 H CA 0.365 55.856 56.048 -0.928 0.000 1.405 462 H CB 1.098 29.532 29.762 -2.214 0.000 1.460 462 H HN 0.283 nan 8.280 nan 0.000 0.538 463 F N 0.038 119.735 119.950 -0.422 0.000 2.563 463 F HA 0.471 4.999 4.527 0.002 0.000 0.316 463 F C 0.543 176.362 175.800 0.032 0.000 1.076 463 F CA -0.646 57.263 58.000 -0.150 0.000 0.921 463 F CB 2.487 41.458 39.000 -0.048 0.000 1.209 463 F HN 0.559 nan 8.300 nan 0.000 0.462 464 G N 2.858 111.826 108.800 0.280 0.000 2.707 464 G HA2 0.688 4.648 3.960 0.001 0.000 0.299 464 G HA3 0.688 4.648 3.960 0.001 0.000 0.299 464 G C -1.930 173.094 174.900 0.206 0.000 1.442 464 G CA -0.498 44.758 45.100 0.260 0.000 1.009 464 G HN 0.391 nan 8.290 nan 0.000 0.515 465 I N 1.620 122.295 120.570 0.174 0.000 2.499 465 I HA 0.298 4.469 4.170 0.001 0.000 0.288 465 I C 1.247 177.438 176.117 0.125 0.000 1.048 465 I CA -0.682 60.703 61.300 0.141 0.000 1.062 465 I CB 2.153 40.224 38.000 0.119 0.000 1.238 465 I HN 0.546 nan 8.210 nan 0.000 0.426 466 S N 3.952 119.738 115.700 0.143 0.000 2.329 466 S HA 0.389 4.859 4.470 0.001 0.000 0.215 466 S C 1.167 175.834 174.600 0.112 0.000 1.031 466 S CA 0.510 58.812 58.200 0.169 0.000 0.985 466 S CB -0.781 62.609 63.200 0.317 0.000 0.917 466 S HN 1.517 nan 8.310 nan 0.000 0.441 467 G N 1.896 110.763 108.800 0.112 0.000 2.725 467 G HA2 -0.129 3.832 3.960 0.001 0.000 0.220 467 G HA3 -0.129 3.832 3.960 0.001 0.000 0.220 467 G C -2.143 172.800 174.900 0.071 0.000 1.357 467 G CA -0.201 44.944 45.100 0.075 0.000 0.866 467 G HN 0.415 nan 8.290 nan 0.000 0.548 468 P HA 0.171 nan 4.420 nan 0.000 0.236 468 P C 0.726 178.052 177.300 0.042 0.000 1.177 468 P CA 1.766 64.922 63.100 0.094 0.000 0.773 468 P CB 0.241 32.060 31.700 0.199 0.000 0.878 469 S N -0.935 114.710 115.700 -0.091 0.000 2.656 469 S HA 0.364 4.835 4.470 0.001 0.000 0.273 469 S C 0.899 175.400 174.600 -0.164 0.000 1.168 469 S CA -0.745 57.367 58.200 -0.146 0.000 0.817 469 S CB 0.306 63.331 63.200 -0.293 0.000 1.146 469 S HN -0.012 nan 8.310 nan 0.000 0.475 470 I N -1.257 119.243 120.570 -0.117 0.000 3.001 470 I HA 0.243 4.414 4.170 0.001 0.000 0.268 470 I C 1.948 177.987 176.117 -0.129 0.000 1.267 470 I CA 1.046 62.299 61.300 -0.078 0.000 1.472 470 I CB -0.604 37.375 38.000 -0.035 0.000 1.089 470 I HN 0.652 nan 8.210 nan 0.000 0.468 471 A N 1.864 124.534 122.820 -0.250 0.000 2.014 471 A HA -0.098 4.223 4.320 0.001 0.000 0.218 471 A C 2.402 179.812 177.584 -0.289 0.000 1.163 471 A CA 1.854 53.721 52.037 -0.282 0.000 0.652 471 A CB -0.936 17.848 19.000 -0.361 0.000 0.808 471 A HN 0.636 nan 8.150 nan 0.000 0.449 472 T N -2.464 111.885 114.554 -0.342 0.000 3.037 472 T HA 0.122 4.472 4.350 0.001 0.000 0.252 472 T C 0.901 175.564 174.700 -0.063 0.000 1.073 472 T CA 0.479 62.461 62.100 -0.198 0.000 1.091 472 T CB -0.392 68.362 68.868 -0.190 0.000 0.935 472 T HN 0.324 nan 8.240 nan 0.000 0.488 473 K N 1.604 121.976 120.400 -0.046 0.000 2.550 473 K HA 0.250 4.570 4.320 0.001 0.000 0.280 473 K C -0.785 175.837 176.600 0.037 0.000 0.987 473 K CA -0.148 56.153 56.287 0.022 0.000 1.048 473 K CB -0.063 32.459 32.500 0.037 0.000 0.879 473 K HN 0.364 nan 8.250 nan 0.000 0.491 474 L N 5.033 126.301 121.223 0.075 0.000 2.445 474 L HA 0.580 4.920 4.340 0.001 0.000 0.262 474 L C -1.544 175.407 176.870 0.135 0.000 0.974 474 L CA -0.559 54.339 54.840 0.096 0.000 0.822 474 L CB 1.737 43.861 42.059 0.108 0.000 1.339 474 L HN 0.791 nan 8.230 nan 0.000 0.409 475 I N 3.162 123.816 120.570 0.141 0.000 2.465 475 I HA 0.640 4.811 4.170 0.001 0.000 0.291 475 I C -0.218 175.992 176.117 0.154 0.000 1.014 475 I CA -0.194 61.214 61.300 0.180 0.000 1.093 475 I CB 2.116 40.251 38.000 0.225 0.000 1.267 475 I HN 0.661 nan 8.210 nan 0.000 0.431 476 T N 4.326 118.967 114.554 0.146 0.000 2.645 476 T HA 0.482 4.832 4.350 0.001 0.000 0.300 476 T C -1.770 172.905 174.700 -0.041 0.000 1.210 476 T CA -0.480 61.666 62.100 0.076 0.000 1.034 476 T CB 1.877 70.810 68.868 0.108 0.000 1.537 476 T HN 0.596 nan 8.240 nan 0.000 0.492 477 Q N 0.923 120.599 119.800 -0.207 0.000 2.372 477 Q HA 0.605 4.945 4.340 0.001 0.000 0.273 477 Q C -1.419 174.088 176.000 -0.821 0.000 1.078 477 Q CA -0.736 54.741 55.803 -0.544 0.000 0.806 477 Q CB 3.034 31.324 28.738 -0.747 0.000 1.332 477 Q HN 0.599 nan 8.270 nan 0.000 0.435 478 L N 2.317 122.941 121.223 -0.999 0.000 2.307 478 L HA 0.552 4.893 4.340 0.001 0.000 0.284 478 L C -1.626 174.502 176.870 -1.238 0.000 1.023 478 L CA -0.522 53.528 54.840 -1.316 0.000 0.810 478 L CB 0.569 41.693 42.059 -1.558 0.000 1.231 478 L HN 0.628 nan 8.230 nan 0.000 0.423 479 Y N 3.430 123.361 120.300 -0.614 0.000 2.602 479 Y HA 0.542 5.093 4.550 0.002 0.000 0.330 479 Y C -0.652 174.884 175.900 -0.606 0.000 1.114 479 Y CA -0.673 57.163 58.100 -0.440 0.000 1.182 479 Y CB 1.352 39.687 38.460 -0.208 0.000 1.305 479 Y HN 0.350 nan 8.280 nan 0.000 0.502 480 F N 0.103 120.054 119.950 0.002 0.000 2.436 480 F HA 0.274 4.801 4.527 0.001 0.000 0.340 480 F C 0.348 176.180 175.800 0.053 0.000 1.113 480 F CA -1.323 56.631 58.000 -0.077 0.000 1.022 480 F CB 1.224 40.071 39.000 -0.255 0.000 1.128 480 F HN 0.438 nan 8.300 nan 0.000 0.466 481 E N 1.966 122.345 120.200 0.299 0.000 2.820 481 E HA 0.154 4.505 4.350 0.001 0.000 0.251 481 E C 1.226 177.943 176.600 0.194 0.000 0.944 481 E CA 1.256 57.797 56.400 0.236 0.000 0.955 481 E CB 0.031 29.899 29.700 0.280 0.000 0.904 481 E HN 0.953 nan 8.360 nan 0.000 0.513 482 G N 4.073 112.943 108.800 0.117 0.000 2.179 482 G HA2 -0.307 3.654 3.960 0.001 0.000 0.260 482 G HA3 -0.307 3.654 3.960 0.001 0.000 0.260 482 G C 0.071 175.004 174.900 0.056 0.000 0.977 482 G CA 0.152 45.298 45.100 0.076 0.000 0.641 482 G HN 0.743 nan 8.290 nan 0.000 0.533 483 D N 1.533 121.976 120.400 0.072 0.000 2.412 483 D HA 0.244 4.885 4.640 0.001 0.000 0.257 483 D C 0.089 176.388 176.300 -0.001 0.000 1.217 483 D CA -1.104 52.921 54.000 0.041 0.000 0.897 483 D CB 1.185 42.034 40.800 0.082 0.000 1.132 483 D HN 0.235 nan 8.370 nan 0.000 0.493 484 P HA -0.092 nan 4.420 nan 0.000 0.225 484 P C 1.631 178.904 177.300 -0.045 0.000 1.148 484 P CA 0.595 63.675 63.100 -0.033 0.000 0.779 484 P CB 0.319 31.997 31.700 -0.037 0.000 0.780 485 L N -1.178 120.017 121.223 -0.046 0.000 2.240 485 L HA -0.042 4.299 4.340 0.001 0.000 0.211 485 L C 2.593 179.410 176.870 -0.089 0.000 1.106 485 L CA 0.519 55.330 54.840 -0.047 0.000 0.793 485 L CB -0.690 41.357 42.059 -0.020 0.000 0.927 485 L HN -0.149 nan 8.230 nan 0.000 0.446 486 I N 0.769 121.263 120.570 -0.126 0.000 2.091 486 I HA -0.291 3.880 4.170 0.001 0.000 0.240 486 I C -0.401 175.594 176.117 -0.204 0.000 1.046 486 I CA 1.829 62.990 61.300 -0.232 0.000 1.306 486 I CB -1.595 36.270 38.000 -0.225 0.000 1.018 486 I HN 0.251 nan 8.210 nan 0.000 0.404 487 P HA -0.096 nan 4.420 nan 0.000 0.230 487 P C 1.307 178.560 177.300 -0.078 0.000 1.158 487 P CA 1.428 64.468 63.100 -0.100 0.000 0.769 487 P CB -0.076 31.583 31.700 -0.068 0.000 0.807 488 M N -2.660 116.900 119.600 -0.067 0.000 2.382 488 M HA 0.108 4.589 4.480 0.001 0.000 0.247 488 M C 0.714 177.005 176.300 -0.015 0.000 1.104 488 M CA -0.088 55.194 55.300 -0.029 0.000 1.030 488 M CB -0.128 32.469 32.600 -0.004 0.000 1.424 488 M HN -0.140 nan 8.290 nan 0.000 0.486 489 C N 3.652 122.917 119.300 -0.059 0.000 2.576 489 C HA 0.209 4.670 4.460 0.001 0.000 0.401 489 C C -1.133 173.830 174.990 -0.045 0.000 1.314 489 C CA -1.308 57.684 59.018 -0.045 0.000 1.855 489 C CB 0.432 28.064 27.740 -0.181 0.000 2.537 489 C HN 0.255 nan 8.230 nan 0.000 0.578 490 P HA -0.025 nan 4.420 nan 0.000 0.221 490 P C 1.377 178.656 177.300 -0.035 0.000 1.150 490 P CA 1.290 64.425 63.100 0.057 0.000 0.800 490 P CB 0.081 31.879 31.700 0.164 0.000 0.787 491 I N -1.293 119.169 120.570 -0.180 0.000 2.233 491 I HA -0.180 3.991 4.170 0.001 0.000 0.243 491 I C 2.141 178.119 176.117 -0.232 0.000 1.093 491 I CA 1.150 62.207 61.300 -0.406 0.000 1.380 491 I CB -0.650 36.953 38.000 -0.662 0.000 1.067 491 I HN -0.185 nan 8.210 nan 0.000 0.413 492 V N 1.145 120.912 119.914 -0.245 0.000 2.255 492 V HA -0.314 3.807 4.120 0.001 0.000 0.247 492 V C 2.132 178.131 176.094 -0.160 0.000 1.051 492 V CA 1.921 64.068 62.300 -0.254 0.000 1.018 492 V CB -0.711 30.862 31.823 -0.416 0.000 0.641 492 V HN 0.404 nan 8.190 nan 0.000 0.445 493 K N 1.000 121.326 120.400 -0.123 0.000 2.585 493 K HA -0.085 4.236 4.320 0.001 0.000 0.194 493 K C 2.063 178.638 176.600 -0.042 0.000 1.037 493 K CA 1.144 57.386 56.287 -0.075 0.000 0.964 493 K CB -0.290 32.180 32.500 -0.050 0.000 0.787 493 K HN 0.684 nan 8.250 nan 0.000 0.488 494 S N 0.661 116.340 115.700 -0.035 0.000 2.447 494 S HA -0.050 4.421 4.470 0.001 0.000 0.233 494 S C 0.890 175.482 174.600 -0.013 0.000 1.006 494 S CA 0.331 58.541 58.200 0.016 0.000 0.957 494 S CB -0.344 62.889 63.200 0.055 0.000 0.773 494 S HN 0.172 nan 8.310 nan 0.000 0.507 495 I N 2.106 122.637 120.570 -0.063 0.000 2.322 495 I HA 0.293 4.464 4.170 0.001 0.000 0.292 495 I C 1.432 177.477 176.117 -0.120 0.000 1.060 495 I CA -0.334 60.896 61.300 -0.117 0.000 1.309 495 I CB 1.084 38.975 38.000 -0.182 0.000 1.415 495 I HN 0.220 nan 8.210 nan 0.000 0.492 496 A N 5.444 128.205 122.820 -0.098 0.000 1.969 496 A HA -0.154 4.167 4.320 0.001 0.000 0.218 496 A C 1.126 178.649 177.584 -0.101 0.000 1.169 496 A CA 0.927 52.920 52.037 -0.074 0.000 0.635 496 A CB -0.392 18.588 19.000 -0.032 0.000 0.810 496 A HN 0.815 nan 8.150 nan 0.000 0.445 497 N N -0.184 118.414 118.700 -0.170 0.000 2.414 497 N HA 0.288 5.029 4.740 0.001 0.000 0.256 497 N C -2.176 173.201 175.510 -0.222 0.000 1.029 497 N CA -1.755 51.188 53.050 -0.179 0.000 0.948 497 N CB 1.384 39.753 38.487 -0.197 0.000 1.102 497 N HN -0.113 nan 8.380 nan 0.000 0.496 498 P HA -0.151 nan 4.420 nan 0.000 0.217 498 P C 0.254 177.488 177.300 -0.111 0.000 1.148 498 P CA 1.236 64.272 63.100 -0.106 0.000 0.828 498 P CB 0.274 31.941 31.700 -0.056 0.000 0.783 499 E N -0.643 119.498 120.200 -0.098 0.000 2.106 499 E HA -0.107 4.244 4.350 0.001 0.000 0.192 499 E C 2.115 178.626 176.600 -0.148 0.000 0.984 499 E CA 1.181 57.568 56.400 -0.021 0.000 0.806 499 E CB -0.588 29.205 29.700 0.156 0.000 0.750 499 E HN 0.153 nan 8.360 nan 0.000 0.458 500 A N 0.538 123.001 122.820 -0.595 0.000 1.930 500 A HA -0.130 4.191 4.320 0.001 0.000 0.217 500 A C 2.428 179.789 177.584 -0.372 0.000 1.175 500 A CA 1.044 52.521 52.037 -0.933 0.000 0.627 500 A CB -0.569 17.485 19.000 -1.578 0.000 0.815 500 A HN 0.130 nan 8.150 nan 0.000 0.443 501 V N 0.144 119.898 119.914 -0.266 0.000 2.332 501 V HA -0.295 3.825 4.120 0.001 0.000 0.248 501 V C 2.679 178.746 176.094 -0.045 0.000 1.055 501 V CA 2.036 64.254 62.300 -0.137 0.000 1.038 501 V CB -0.839 30.900 31.823 -0.140 0.000 0.651 501 V HN 0.535 nan 8.190 nan 0.000 0.450 502 Q N -0.200 119.579 119.800 -0.035 0.000 2.152 502 Q HA -0.285 4.056 4.340 0.001 0.000 0.206 502 Q C 2.256 178.294 176.000 0.064 0.000 0.985 502 Q CA 1.720 57.536 55.803 0.021 0.000 0.863 502 Q CB -0.402 28.353 28.738 0.028 0.000 0.904 502 Q HN 0.694 nan 8.270 nan 0.000 0.422 503 Q N -0.328 119.511 119.800 0.065 0.000 2.364 503 Q HA -0.027 4.314 4.340 0.001 0.000 0.207 503 Q C 1.574 177.666 176.000 0.153 0.000 0.970 503 Q CA 0.453 56.315 55.803 0.098 0.000 0.888 503 Q CB 0.169 28.983 28.738 0.128 0.000 0.951 503 Q HN 0.356 nan 8.270 nan 0.000 0.469 504 L N 0.157 121.478 121.223 0.164 0.000 2.592 504 L HA 0.198 4.539 4.340 0.001 0.000 0.227 504 L C 0.203 177.170 176.870 0.162 0.000 1.127 504 L CA -0.108 54.870 54.840 0.230 0.000 0.884 504 L CB 0.419 42.595 42.059 0.195 0.000 1.065 504 L HN 0.097 nan 8.230 nan 0.000 0.457 505 I N 0.954 121.622 120.570 0.162 0.000 2.297 505 I HA 0.238 4.408 4.170 0.001 0.000 0.291 505 I C 0.693 176.883 176.117 0.122 0.000 1.033 505 I CA -0.272 61.084 61.300 0.095 0.000 1.253 505 I CB 1.346 39.403 38.000 0.094 0.000 1.396 505 I HN -0.033 nan 8.210 nan 0.000 0.476 506 A N 8.035 130.853 122.820 -0.003 0.000 2.440 506 A HA 0.385 4.706 4.320 0.001 0.000 0.251 506 A C -0.068 177.691 177.584 0.291 0.000 1.089 506 A CA -0.381 51.736 52.037 0.134 0.000 0.779 506 A CB 0.232 19.159 19.000 -0.122 0.000 1.022 506 A HN 0.566 nan 8.150 nan 0.000 0.492 507 K N 2.298 122.866 120.400 0.280 0.000 2.159 507 K HA 0.329 4.650 4.320 0.001 0.000 0.266 507 K C -0.502 176.137 176.600 0.066 0.000 0.975 507 K CA -0.803 55.601 56.287 0.195 0.000 0.865 507 K CB 1.832 34.395 32.500 0.105 0.000 1.087 507 K HN 0.622 nan 8.250 nan 0.000 0.446 508 L N 2.250 123.402 121.223 -0.117 0.000 2.540 508 L HA -0.048 4.293 4.340 0.001 0.000 0.276 508 L C -0.162 176.549 176.870 -0.264 0.000 1.212 508 L CA 0.907 55.426 54.840 -0.535 0.000 0.893 508 L CB 0.086 41.937 42.059 -0.347 0.000 1.138 508 L HN 0.557 nan 8.230 nan 0.000 0.491 509 D N 5.039 125.272 120.400 -0.279 0.000 2.404 509 D HA 0.177 4.818 4.640 0.001 0.000 0.267 509 D C 0.800 177.040 176.300 -0.100 0.000 1.194 509 D CA -0.404 53.525 54.000 -0.119 0.000 0.910 509 D CB 0.701 41.469 40.800 -0.054 0.000 1.090 509 D HN 0.524 nan 8.370 nan 0.000 0.511 510 M N 1.278 120.826 119.600 -0.087 0.000 2.202 510 M HA -0.126 4.355 4.480 0.001 0.000 0.262 510 M C 1.282 177.558 176.300 -0.041 0.000 1.063 510 M CA 0.886 56.149 55.300 -0.061 0.000 1.097 510 M CB -0.687 31.883 32.600 -0.050 0.000 1.382 510 M HN 0.389 nan 8.290 nan 0.000 0.413 511 N N 0.680 119.358 118.700 -0.036 0.000 2.223 511 N HA -0.161 4.580 4.740 0.001 0.000 0.185 511 N C 1.278 176.771 175.510 -0.028 0.000 1.016 511 N CA 1.158 54.191 53.050 -0.029 0.000 0.863 511 N CB -0.470 38.002 38.487 -0.026 0.000 0.983 511 N HN 0.384 nan 8.380 nan 0.000 0.429 512 N N 0.470 119.153 118.700 -0.028 0.000 2.353 512 N HA 0.119 4.859 4.740 0.001 0.000 0.185 512 N C -0.214 175.291 175.510 -0.008 0.000 1.098 512 N CA -0.129 52.908 53.050 -0.021 0.000 0.872 512 N CB 0.165 38.642 38.487 -0.016 0.000 0.970 512 N HN 0.158 nan 8.380 nan 0.000 0.467 513 A N 0.208 123.021 122.820 -0.012 0.000 2.386 513 A HA 0.297 4.618 4.320 0.001 0.000 0.248 513 A C -0.109 177.476 177.584 0.002 0.000 1.082 513 A CA -0.214 51.822 52.037 -0.002 0.000 0.789 513 A CB 0.138 19.129 19.000 -0.015 0.000 1.025 513 A HN 0.235 nan 8.150 nan 0.000 0.490 514 N N 1.928 120.634 118.700 0.010 0.000 2.485 514 N HA 0.387 5.128 4.740 0.001 0.000 0.243 514 N C -2.832 172.682 175.510 0.006 0.000 0.987 514 N CA -1.452 51.603 53.050 0.009 0.000 0.940 514 N CB 0.969 39.465 38.487 0.016 0.000 1.122 514 N HN 0.286 nan 8.380 nan 0.000 0.509 515 P HA -0.002 nan 4.420 nan 0.000 0.265 515 P C 0.514 177.815 177.300 0.002 0.000 1.187 515 P CA 0.171 63.271 63.100 -0.001 0.000 0.766 515 P CB 0.411 32.110 31.700 -0.003 0.000 0.820 516 M N -0.647 118.954 119.600 0.001 0.000 2.811 516 M HA -0.251 4.230 4.480 0.001 0.000 0.183 516 M C 0.287 176.589 176.300 0.004 0.000 0.618 516 M CA 1.418 56.719 55.300 0.001 0.000 0.633 516 M CB -2.159 30.442 32.600 0.001 0.000 2.305 516 M HN 0.523 nan 8.290 nan 0.000 0.472 517 D N -0.515 119.889 120.400 0.006 0.000 3.018 517 D HA 0.242 4.883 4.640 0.001 0.000 0.198 517 D C 0.064 176.372 176.300 0.015 0.000 1.474 517 D CA 1.551 55.557 54.000 0.010 0.000 1.429 517 D CB 0.679 41.487 40.800 0.012 0.000 1.289 517 D HN 0.570 nan 8.370 nan 0.000 0.310 518 C N 0.857 120.170 119.300 0.021 0.000 3.086 518 C HA 0.812 5.273 4.460 0.001 0.000 0.311 518 C C 0.033 175.044 174.990 0.036 0.000 1.260 518 C CA -1.243 57.795 59.018 0.033 0.000 1.426 518 C CB 0.422 28.191 27.740 0.048 0.000 1.826 518 C HN 0.352 nan 8.230 nan 0.000 0.474 519 L N 1.731 122.984 121.223 0.051 0.000 2.488 519 L HA 0.797 5.138 4.340 0.001 0.000 0.249 519 L C 0.666 177.584 176.870 0.080 0.000 1.151 519 L CA -0.114 54.750 54.840 0.041 0.000 0.806 519 L CB 1.056 43.141 42.059 0.043 0.000 1.261 519 L HN 1.084 nan 8.230 nan 0.000 0.484 520 A N 0.039 122.871 122.820 0.019 0.000 2.515 520 A HA 0.718 5.039 4.320 0.001 0.000 0.298 520 A C -1.926 175.607 177.584 -0.086 0.000 1.059 520 A CA -0.342 51.735 52.037 0.066 0.000 0.698 520 A CB 1.190 20.215 19.000 0.043 0.000 1.289 520 A HN 0.473 nan 8.150 nan 0.000 0.404 521 Y N 0.236 120.624 120.300 0.146 0.000 2.425 521 Y HA 0.672 5.223 4.550 0.001 0.000 0.344 521 Y C 0.292 176.281 175.900 0.148 0.000 0.969 521 Y CA -0.446 57.751 58.100 0.163 0.000 1.052 521 Y CB 2.155 40.751 38.460 0.227 0.000 1.215 521 Y HN 0.780 nan 8.280 nan 0.000 0.451 522 R N 3.026 123.674 120.500 0.246 0.000 2.294 522 R HA 0.555 4.895 4.340 0.001 0.000 0.319 522 R C -2.216 174.254 176.300 0.284 0.000 0.984 522 R CA -0.543 55.673 56.100 0.193 0.000 0.861 522 R CB 0.370 30.734 30.300 0.106 0.000 1.104 522 R HN 0.536 nan 8.270 nan 0.000 0.451 523 F N 4.439 124.434 119.950 0.074 0.000 2.745 523 F HA 0.408 4.935 4.527 0.001 0.000 0.343 523 F C -1.410 174.434 175.800 0.074 0.000 1.196 523 F CA -1.003 57.016 58.000 0.031 0.000 1.021 523 F CB 1.240 40.209 39.000 -0.052 0.000 1.297 523 F HN 0.561 nan 8.300 nan 0.000 0.486 524 D N 6.308 126.492 120.400 -0.359 0.000 2.193 524 D HA 0.521 5.162 4.640 0.001 0.000 0.249 524 D C -0.203 175.751 176.300 -0.577 0.000 1.034 524 D CA 0.091 53.903 54.000 -0.313 0.000 0.902 524 D CB 2.423 43.132 40.800 -0.151 0.000 1.182 524 D HN 0.420 nan 8.370 nan 0.000 0.436 525 I N 0.778 121.134 120.570 -0.355 0.000 2.509 525 I HA 0.275 4.446 4.170 0.001 0.000 0.293 525 I C -0.540 175.488 176.117 -0.149 0.000 1.020 525 I CA -1.044 60.063 61.300 -0.322 0.000 1.088 525 I CB 2.207 40.057 38.000 -0.250 0.000 1.267 525 I HN -0.111 nan 8.210 nan 0.000 0.430 526 V N 6.856 126.707 119.914 -0.106 0.000 2.357 526 V HA 0.439 4.560 4.120 0.001 0.000 0.284 526 V C 0.139 176.230 176.094 -0.005 0.000 1.018 526 V CA -0.475 61.794 62.300 -0.051 0.000 0.841 526 V CB 1.434 33.223 31.823 -0.057 0.000 0.991 526 V HN 0.482 nan 8.190 nan 0.000 0.437 527 L N 3.986 125.219 121.223 0.018 0.000 2.400 527 L HA 0.609 4.950 4.340 0.001 0.000 0.264 527 L C 0.750 177.662 176.870 0.070 0.000 1.061 527 L CA -1.004 53.868 54.840 0.053 0.000 0.799 527 L CB 0.748 42.843 42.059 0.061 0.000 1.240 527 L HN 0.495 nan 8.230 nan 0.000 0.461 528 R N 0.368 120.926 120.500 0.097 0.000 2.638 528 R HA 0.074 4.415 4.340 0.001 0.000 0.268 528 R C 0.293 176.725 176.300 0.218 0.000 1.006 528 R CA 0.109 56.291 56.100 0.138 0.000 1.088 528 R CB -0.008 30.392 30.300 0.167 0.000 0.950 528 R HN 0.825 nan 8.270 nan 0.000 0.419 529 G N 1.809 110.681 108.800 0.120 0.000 2.365 529 G HA2 -0.010 3.951 3.960 0.001 0.000 0.249 529 G HA3 -0.010 3.951 3.960 0.001 0.000 0.249 529 G C -0.591 174.533 174.900 0.374 0.000 1.288 529 G CA -0.328 44.871 45.100 0.165 0.000 0.887 529 G HN 0.558 nan 8.290 nan 0.000 0.524 530 Q N 1.102 121.106 119.800 0.339 0.000 2.293 530 Q HA 0.588 4.929 4.340 0.001 0.000 0.261 530 Q C 0.146 176.037 176.000 -0.183 0.000 0.960 530 Q CA -0.885 54.857 55.803 -0.102 0.000 0.882 530 Q CB 1.070 29.759 28.738 -0.082 0.000 1.275 530 Q HN 0.787 nan 8.270 nan 0.000 0.445 531 R N -0.063 120.240 120.500 -0.327 0.000 2.799 531 R HA 0.732 5.073 4.340 0.001 0.000 0.270 531 R C -1.349 174.769 176.300 -0.304 0.000 1.010 531 R CA -0.842 55.063 56.100 -0.324 0.000 0.916 531 R CB 0.628 30.768 30.300 -0.267 0.000 1.228 531 R HN 0.410 nan 8.270 nan 0.000 0.469 532 K N 0.428 120.680 120.400 -0.247 0.000 2.154 532 K HA 0.329 4.650 4.320 0.001 0.000 0.264 532 K C 0.269 176.723 176.600 -0.245 0.000 1.008 532 K CA -0.013 56.152 56.287 -0.204 0.000 0.937 532 K CB 0.285 32.698 32.500 -0.145 0.000 1.002 532 K HN 0.768 nan 8.250 nan 0.000 0.469 533 T N -0.443 113.988 114.554 -0.205 0.000 2.860 533 T HA 0.513 4.864 4.350 0.001 0.000 0.299 533 T C 0.014 174.610 174.700 -0.173 0.000 1.045 533 T CA 0.150 62.116 62.100 -0.223 0.000 1.071 533 T CB 0.181 68.975 68.868 -0.123 0.000 0.985 533 T HN 1.146 nan 8.240 nan 0.000 0.537 534 H N -1.552 117.502 119.070 -0.027 0.000 3.086 534 H HA 0.421 4.978 4.556 0.001 0.000 0.353 534 H C -0.407 174.970 175.328 0.082 0.000 1.134 534 H CA -2.525 53.470 56.048 -0.088 0.000 1.248 534 H CB -0.378 29.374 29.762 -0.016 0.000 1.878 534 H HN 0.575 nan 8.280 nan 0.000 0.527 535 F N -0.887 119.158 119.950 0.158 0.000 3.106 535 F HA -0.285 4.243 4.527 0.001 0.000 0.281 535 F C 0.765 176.613 175.800 0.081 0.000 0.869 535 F CA 1.369 59.421 58.000 0.086 0.000 1.014 535 F CB -1.556 37.475 39.000 0.052 0.000 1.131 535 F HN 0.717 nan 8.300 nan 0.000 0.546 536 E N 0.000 120.305 120.200 0.175 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.731 29.700 0.051 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440