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_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 -0.001 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 0.218 123.036 122.820 -0.002 0.000 2.406 302 A HA 0.586 4.907 4.320 0.001 0.000 0.243 302 A C 0.376 177.966 177.584 0.009 0.000 1.082 302 A CA 0.870 52.910 52.037 0.004 0.000 0.786 302 A CB -0.252 18.750 19.000 0.003 0.000 1.029 302 A HN 1.082 nan 8.150 nan 0.000 0.495 303 Q N 0.283 120.091 119.800 0.015 0.000 2.372 303 Q HA 0.518 4.859 4.340 0.001 0.000 0.273 303 Q C -0.893 175.120 176.000 0.022 0.000 1.078 303 Q CA -0.187 55.624 55.803 0.013 0.000 0.806 303 Q CB 1.227 29.968 28.738 0.006 0.000 1.332 303 Q HN 0.932 nan 8.270 nan 0.000 0.435 304 D N 0.654 121.066 120.400 0.020 0.000 2.416 304 D HA 0.212 4.853 4.640 0.001 0.000 0.240 304 D C 0.389 176.692 176.300 0.006 0.000 1.250 304 D CA 0.494 54.510 54.000 0.026 0.000 0.967 304 D CB 0.214 41.030 40.800 0.026 0.000 1.059 304 D HN 0.644 nan 8.370 nan 0.000 0.512 305 N N 0.687 119.387 118.700 -0.001 0.000 2.145 305 N HA 0.116 4.857 4.740 0.001 0.000 0.219 305 N C -0.670 174.794 175.510 -0.076 0.000 1.266 305 N CA -0.504 52.525 53.050 -0.035 0.000 0.902 305 N CB 0.916 39.385 38.487 -0.031 0.000 1.078 305 N HN 0.044 nan 8.380 nan 0.000 0.513 306 S N -0.041 115.611 115.700 -0.079 0.000 2.600 306 S HA 0.614 5.085 4.470 0.001 0.000 0.300 306 S C -0.830 173.642 174.600 -0.213 0.000 1.087 306 S CA -0.874 57.196 58.200 -0.217 0.000 0.965 306 S CB 1.900 64.887 63.200 -0.356 0.000 1.089 306 S HN 0.043 nan 8.310 nan 0.000 0.496 307 R N 0.669 120.949 120.500 -0.367 0.000 2.686 307 R HA 0.565 4.906 4.340 0.001 0.000 0.286 307 R C -1.715 174.327 176.300 -0.431 0.000 0.969 307 R CA -0.555 55.415 56.100 -0.217 0.000 0.898 307 R CB 0.996 31.210 30.300 -0.143 0.000 1.183 307 R HN 0.555 nan 8.270 nan 0.000 0.456 308 F N 0.653 120.624 119.950 0.035 0.000 2.458 308 F HA 0.327 4.854 4.527 0.001 0.000 0.336 308 F C 0.669 176.497 175.800 0.047 0.000 1.114 308 F CA -1.022 57.010 58.000 0.053 0.000 0.987 308 F CB 1.480 40.507 39.000 0.044 0.000 1.130 308 F HN 0.015 nan 8.300 nan 0.000 0.458 309 V N 4.869 124.890 119.914 0.179 0.000 2.814 309 V HA -0.097 4.024 4.120 0.001 0.000 0.307 309 V C 0.677 176.835 176.094 0.107 0.000 1.089 309 V CA -0.216 62.140 62.300 0.093 0.000 1.212 309 V CB -0.173 31.646 31.823 -0.006 0.000 0.912 309 V HN 0.353 nan 8.190 nan 0.000 0.497 310 I N 4.934 125.552 120.570 0.080 0.000 2.710 310 I HA 0.090 4.260 4.170 0.001 0.000 0.286 310 I C 1.082 177.244 176.117 0.075 0.000 1.181 310 I CA 0.369 61.716 61.300 0.077 0.000 1.430 310 I CB -0.262 37.775 38.000 0.062 0.000 1.367 310 I HN 0.630 nan 8.210 nan 0.000 0.577 311 R N 3.326 123.882 120.500 0.094 0.000 2.590 311 R HA 0.028 4.369 4.340 0.001 0.000 0.274 311 R C -0.191 176.199 176.300 0.150 0.000 1.061 311 R CA -0.352 55.832 56.100 0.140 0.000 1.081 311 R CB 0.371 30.749 30.300 0.129 0.000 0.984 311 R HN 0.464 nan 8.270 nan 0.000 0.448 312 D N 2.405 122.923 120.400 0.196 0.000 2.428 312 D HA 0.075 4.716 4.640 0.001 0.000 0.221 312 D C 0.452 176.933 176.300 0.300 0.000 1.123 312 D CA -0.219 53.888 54.000 0.177 0.000 0.869 312 D CB 0.607 41.463 40.800 0.094 0.000 1.032 312 D HN 0.330 nan 8.370 nan 0.000 0.506 313 R N 2.376 123.011 120.500 0.225 0.000 2.339 313 R HA 0.079 4.420 4.340 0.001 0.000 0.199 313 R C 0.939 177.351 176.300 0.187 0.000 1.018 313 R CA 0.280 56.510 56.100 0.215 0.000 1.036 313 R CB 0.253 30.634 30.300 0.135 0.000 0.899 313 R HN 0.359 nan 8.270 nan 0.000 0.473 314 N N -0.563 118.248 118.700 0.185 0.000 2.392 314 N HA -0.110 4.631 4.740 0.001 0.000 0.177 314 N C 0.907 176.536 175.510 0.198 0.000 1.066 314 N CA 0.451 53.595 53.050 0.156 0.000 0.895 314 N CB 0.169 38.730 38.487 0.123 0.000 0.988 314 N HN 0.394 nan 8.380 nan 0.000 0.457 315 W N 1.931 123.229 121.300 -0.003 0.000 2.480 315 W HA 0.000 4.660 4.660 -0.001 0.000 0.299 315 W C 0.394 176.840 176.519 -0.122 0.000 1.187 315 W CA 0.715 58.006 57.345 -0.090 0.000 1.347 315 W CB -0.100 29.264 29.460 -0.159 0.000 1.121 315 W HN 0.001 nan 8.180 nan 0.000 0.533 316 H N 1.388 120.521 119.070 0.105 0.000 2.607 316 H HA 0.114 4.671 4.556 0.002 0.000 0.367 316 H C -1.737 173.585 175.328 -0.011 0.000 1.181 316 H CA -1.032 55.026 56.048 0.017 0.000 1.402 316 H CB 0.094 29.910 29.762 0.090 0.000 1.474 316 H HN -0.109 nan 8.280 nan 0.000 0.596 317 P HA 0.002 nan 4.420 nan 0.000 0.269 317 P C 0.101 177.459 177.300 0.097 0.000 1.215 317 P CA -0.290 62.853 63.100 0.071 0.000 0.780 317 P CB 1.164 32.908 31.700 0.074 0.000 0.898 318 K N 1.107 121.552 120.400 0.075 0.000 2.117 318 K HA 0.327 4.648 4.320 0.001 0.000 0.240 318 K C 1.486 178.127 176.600 0.068 0.000 1.031 318 K CA -0.400 55.928 56.287 0.069 0.000 0.909 318 K CB 0.257 32.790 32.500 0.055 0.000 1.097 318 K HN 0.437 nan 8.250 nan 0.000 0.492 319 A N 0.770 123.622 122.820 0.053 0.000 1.897 319 A HA -0.054 4.267 4.320 0.001 0.000 0.215 319 A C 0.734 178.339 177.584 0.035 0.000 1.181 319 A CA 0.856 52.919 52.037 0.043 0.000 0.620 319 A CB -0.104 18.912 19.000 0.027 0.000 0.821 319 A HN 0.396 nan 8.150 nan 0.000 0.443 320 L N 1.898 123.139 121.223 0.031 0.000 2.259 320 L HA 0.469 4.810 4.340 0.001 0.000 0.288 320 L C -0.172 176.721 176.870 0.039 0.000 1.051 320 L CA 0.580 55.433 54.840 0.022 0.000 0.824 320 L CB 0.960 43.026 42.059 0.012 0.000 1.206 320 L HN 0.214 nan 8.230 nan 0.000 0.429 321 T N 2.560 117.146 114.554 0.054 0.000 3.209 321 T HA 0.389 4.739 4.350 0.001 0.000 0.366 321 T C -1.985 172.767 174.700 0.087 0.000 1.293 321 T CA -1.465 60.684 62.100 0.083 0.000 1.417 321 T CB 0.838 69.784 68.868 0.130 0.000 1.013 321 T HN 0.391 nan 8.240 nan 0.000 0.572 322 P HA -0.132 nan 4.420 nan 0.000 0.218 322 P C 0.947 178.281 177.300 0.057 0.000 1.146 322 P CA 1.105 64.226 63.100 0.035 0.000 0.820 322 P CB 0.142 31.850 31.700 0.014 0.000 0.778 323 D N -2.371 118.080 120.400 0.085 0.000 2.264 323 D HA -0.132 4.509 4.640 0.001 0.000 0.208 323 D C 0.493 176.901 176.300 0.180 0.000 0.966 323 D CA 0.834 54.889 54.000 0.092 0.000 0.864 323 D CB -0.505 40.338 40.800 0.072 0.000 0.933 323 D HN 0.232 nan 8.370 nan 0.000 0.499 324 Y N 2.657 122.994 120.300 0.062 0.000 2.751 324 Y HA 0.171 4.722 4.550 0.002 0.000 0.333 324 Y C 1.109 177.058 175.900 0.082 0.000 1.122 324 Y CA -1.175 57.002 58.100 0.128 0.000 1.367 324 Y CB -0.401 38.146 38.460 0.145 0.000 1.242 324 Y HN -0.248 nan 8.280 nan 0.000 0.505 325 K N 1.207 121.667 120.400 0.100 0.000 2.071 325 K HA -0.237 4.084 4.320 0.001 0.000 0.217 325 K C 1.578 178.085 176.600 -0.155 0.000 1.054 325 K CA 2.506 58.770 56.287 -0.039 0.000 0.937 325 K CB -0.175 32.305 32.500 -0.034 0.000 0.719 325 K HN 0.511 nan 8.250 nan 0.000 0.454 326 T N 0.793 115.184 114.554 -0.271 0.000 2.881 326 T HA -0.132 4.219 4.350 0.001 0.000 0.270 326 T C 2.020 176.505 174.700 -0.358 0.000 1.068 326 T CA 1.540 63.465 62.100 -0.293 0.000 1.131 326 T CB -0.283 68.441 68.868 -0.240 0.000 0.871 326 T HN 0.430 nan 8.240 nan 0.000 0.479 327 S N 1.132 116.514 115.700 -0.530 0.000 2.474 327 S HA -0.003 4.468 4.470 0.001 0.000 0.235 327 S C 1.961 176.474 174.600 -0.144 0.000 0.997 327 S CA 0.355 58.370 58.200 -0.309 0.000 0.949 327 S CB -0.784 62.270 63.200 -0.244 0.000 0.766 327 S HN 0.522 nan 8.310 nan 0.000 0.517 328 I N 1.950 122.444 120.570 -0.127 0.000 2.099 328 I HA -0.148 4.023 4.170 0.001 0.000 0.239 328 I C 2.949 179.033 176.117 -0.056 0.000 1.066 328 I CA 1.551 62.810 61.300 -0.068 0.000 1.324 328 I CB -0.552 37.416 38.000 -0.053 0.000 1.037 328 I HN 0.474 nan 8.210 nan 0.000 0.401 329 A N 0.226 123.008 122.820 -0.062 0.000 2.178 329 A HA 0.060 4.381 4.320 0.001 0.000 0.211 329 A C 1.753 179.311 177.584 -0.044 0.000 1.157 329 A CA 0.361 52.370 52.037 -0.046 0.000 0.780 329 A CB -0.222 18.754 19.000 -0.041 0.000 0.828 329 A HN 0.354 nan 8.150 nan 0.000 0.476 330 R N 0.603 121.067 120.500 -0.060 0.000 2.633 330 R HA 0.183 4.524 4.340 0.001 0.000 0.348 330 R C -0.514 175.766 176.300 -0.035 0.000 1.100 330 R CA 0.399 56.471 56.100 -0.047 0.000 1.068 330 R CB 0.273 30.540 30.300 -0.055 0.000 1.351 330 R HN 0.458 nan 8.270 nan 0.000 0.575 331 S N 0.061 115.744 115.700 -0.029 0.000 2.513 331 S HA 0.607 5.078 4.470 0.001 0.000 0.299 331 S C -2.630 171.965 174.600 -0.008 0.000 1.087 331 S CA -1.757 56.435 58.200 -0.014 0.000 1.012 331 S CB 2.205 65.396 63.200 -0.014 0.000 1.044 331 S HN -0.130 nan 8.310 nan 0.000 0.485 332 P HA 0.391 nan 4.420 nan 0.000 0.271 332 P C 0.291 177.593 177.300 0.003 0.000 1.218 332 P CA -0.640 62.461 63.100 0.001 0.000 0.780 332 P CB 0.513 32.216 31.700 0.005 0.000 0.901 333 R N 0.166 120.667 120.500 0.002 0.000 2.282 333 R HA 0.138 4.479 4.340 0.001 0.000 0.195 333 R C 0.406 176.709 176.300 0.006 0.000 0.909 333 R CA 0.408 56.510 56.100 0.003 0.000 1.039 333 R CB 0.206 30.507 30.300 0.001 0.000 1.015 333 R HN 0.565 nan 8.270 nan 0.000 0.513 334 Q N 0.402 120.206 119.800 0.006 0.000 2.227 334 Q HA 0.458 4.799 4.340 0.001 0.000 0.245 334 Q C -0.371 175.635 176.000 0.011 0.000 0.926 334 Q CA -0.429 55.379 55.803 0.008 0.000 0.895 334 Q CB 1.605 30.347 28.738 0.007 0.000 1.230 334 Q HN 0.051 nan 8.270 nan 0.000 0.450 335 A N 2.328 125.156 122.820 0.012 0.000 2.445 335 A HA 0.284 4.604 4.320 0.001 0.000 0.242 335 A C 0.169 177.762 177.584 0.015 0.000 1.075 335 A CA -0.357 51.689 52.037 0.015 0.000 0.777 335 A CB 0.031 19.040 19.000 0.016 0.000 1.013 335 A HN 0.682 nan 8.150 nan 0.000 0.493 336 L N 1.725 122.958 121.223 0.017 0.000 2.483 336 L HA 0.155 4.496 4.340 0.001 0.000 0.276 336 L C -0.132 176.749 176.870 0.017 0.000 1.213 336 L CA -0.354 54.496 54.840 0.016 0.000 0.843 336 L CB 0.335 42.405 42.059 0.018 0.000 1.107 336 L HN 0.399 nan 8.230 nan 0.000 0.487 337 V N 2.070 121.994 119.914 0.015 0.000 2.383 337 V HA 0.146 4.267 4.120 0.001 0.000 0.275 337 V C 0.340 176.445 176.094 0.019 0.000 1.036 337 V CA -0.332 61.978 62.300 0.016 0.000 0.889 337 V CB 1.335 33.167 31.823 0.014 0.000 0.985 337 V HN 0.794 nan 8.190 nan 0.000 0.459 338 S N 6.586 122.299 115.700 0.021 0.000 2.548 338 S HA 0.648 5.119 4.470 0.001 0.000 0.277 338 S C -0.127 174.487 174.600 0.024 0.000 1.315 338 S CA -0.302 57.912 58.200 0.025 0.000 1.050 338 S CB 0.480 63.697 63.200 0.028 0.000 0.918 338 S HN 0.705 nan 8.310 nan 0.000 0.497 339 I N 0.284 120.870 120.570 0.026 0.000 2.769 339 I HA 0.667 4.838 4.170 0.001 0.000 0.298 339 I C -2.645 173.492 176.117 0.033 0.000 1.128 339 I CA -2.614 58.702 61.300 0.027 0.000 1.031 339 I CB 1.690 39.704 38.000 0.022 0.000 1.235 339 I HN 0.347 nan 8.210 nan 0.000 0.423 340 P HA 0.239 nan 4.420 nan 0.000 0.272 340 P C -1.201 176.125 177.300 0.043 0.000 1.223 340 P CA -0.162 62.961 63.100 0.039 0.000 0.784 340 P CB 0.627 32.349 31.700 0.035 0.000 0.923 341 Q N 0.499 120.332 119.800 0.055 0.000 2.314 341 Q HA 0.422 4.763 4.340 0.001 0.000 0.258 341 Q C 0.374 176.407 176.000 0.056 0.000 0.954 341 Q CA -0.193 55.651 55.803 0.068 0.000 0.890 341 Q CB 0.815 29.618 28.738 0.109 0.000 1.210 341 Q HN 0.622 nan 8.270 nan 0.000 0.410 342 S N 1.091 116.822 115.700 0.052 0.000 2.740 342 S HA 0.392 4.863 4.470 0.001 0.000 0.300 342 S C 0.617 175.246 174.600 0.047 0.000 1.147 342 S CA -0.923 57.301 58.200 0.041 0.000 0.871 342 S CB 0.654 63.872 63.200 0.030 0.000 1.173 342 S HN 0.775 nan 8.310 nan 0.000 0.510 343 I N 1.228 121.821 120.570 0.037 0.000 2.423 343 I HA -0.161 4.010 4.170 0.001 0.000 0.254 343 I C 2.006 178.142 176.117 0.031 0.000 1.151 343 I CA 1.333 62.656 61.300 0.038 0.000 1.421 343 I CB -0.347 37.668 38.000 0.025 0.000 1.079 343 I HN 0.755 nan 8.210 nan 0.000 0.431 344 S N 0.578 116.292 115.700 0.024 0.000 2.368 344 S HA -0.198 4.273 4.470 0.001 0.000 0.225 344 S C 1.656 176.263 174.600 0.011 0.000 1.030 344 S CA 1.701 59.910 58.200 0.015 0.000 0.999 344 S CB -0.109 63.098 63.200 0.012 0.000 0.844 344 S HN 0.527 nan 8.310 nan 0.000 0.459 345 E N 0.117 120.329 120.200 0.019 0.000 2.216 345 E HA 0.022 4.373 4.350 0.001 0.000 0.192 345 E C 2.058 178.659 176.600 0.002 0.000 0.973 345 E CA 1.050 57.454 56.400 0.006 0.000 0.851 345 E CB -0.177 29.536 29.700 0.021 0.000 0.804 345 E HN 0.590 nan 8.360 nan 0.000 0.477 346 T N -1.513 113.087 114.554 0.077 0.000 3.144 346 T HA 0.087 4.438 4.350 0.001 0.000 0.249 346 T C 0.696 175.492 174.700 0.159 0.000 1.089 346 T CA 0.217 62.436 62.100 0.199 0.000 0.989 346 T CB -0.430 68.626 68.868 0.313 0.000 0.992 346 T HN 0.119 nan 8.240 nan 0.000 0.540 347 T N -2.170 112.415 114.554 0.052 0.000 2.926 347 T HA 0.815 5.166 4.350 0.001 0.000 0.289 347 T C -0.070 174.621 174.700 -0.015 0.000 1.054 347 T CA -0.509 61.610 62.100 0.032 0.000 1.015 347 T CB 1.969 70.851 68.868 0.024 0.000 1.167 347 T HN 0.524 nan 8.240 nan 0.000 0.526 348 G N 0.532 109.318 108.800 -0.024 0.000 2.523 348 G HA2 0.646 4.607 3.960 0.001 0.000 0.291 348 G HA3 0.646 4.607 3.960 0.001 0.000 0.291 348 G C -3.141 171.700 174.900 -0.098 0.000 1.450 348 G CA -1.111 43.961 45.100 -0.047 0.000 0.790 348 G HN 0.797 nan 8.290 nan 0.000 0.496 349 P HA 0.251 nan 4.420 nan 0.000 0.274 349 P C -1.084 175.916 177.300 -0.500 0.000 1.231 349 P CA -0.452 62.398 63.100 -0.417 0.000 0.790 349 P CB 1.241 32.532 31.700 -0.682 0.000 0.951 350 N N 1.671 120.066 118.700 -0.508 0.000 2.407 350 N HA 0.186 4.927 4.740 0.001 0.000 0.277 350 N C -0.737 174.533 175.510 -0.400 0.000 0.995 350 N CA -0.504 52.361 53.050 -0.308 0.000 0.903 350 N CB 0.488 38.892 38.487 -0.138 0.000 1.218 350 N HN 0.162 nan 8.380 nan 0.000 0.487 351 F N 1.485 121.456 119.950 0.035 0.000 2.660 351 F HA 0.247 4.775 4.527 0.001 0.000 0.297 351 F C 2.038 177.872 175.800 0.057 0.000 1.132 351 F CA -0.347 57.688 58.000 0.059 0.000 1.372 351 F CB 0.237 39.313 39.000 0.127 0.000 1.003 351 F HN 0.411 nan 8.300 nan 0.000 0.524 352 S N -0.596 115.113 115.700 0.015 0.000 2.402 352 S HA -0.236 4.235 4.470 0.001 0.000 0.233 352 S C 1.263 175.692 174.600 -0.285 0.000 1.030 352 S CA 1.546 59.642 58.200 -0.172 0.000 1.003 352 S CB -0.471 62.458 63.200 -0.451 0.000 0.813 352 S HN 0.586 nan 8.310 nan 0.000 0.477 353 H N -0.608 118.540 119.070 0.129 0.000 2.517 353 H HA 0.353 4.910 4.556 0.002 0.000 0.282 353 H C -0.057 175.292 175.328 0.035 0.000 1.023 353 H CA -0.622 55.472 56.048 0.077 0.000 1.169 353 H CB 0.130 29.914 29.762 0.037 0.000 1.454 353 H HN 0.150 nan 8.280 nan 0.000 0.556 354 L N 1.361 122.617 121.223 0.056 0.000 2.426 354 L HA 0.270 4.610 4.340 0.001 0.000 0.271 354 L C 0.909 177.583 176.870 -0.328 0.000 1.169 354 L CA -0.008 54.712 54.840 -0.200 0.000 0.836 354 L CB 0.702 42.502 42.059 -0.432 0.000 1.112 354 L HN 0.180 nan 8.230 nan 0.000 0.465 355 G N 4.645 113.273 108.800 -0.287 0.000 2.663 355 G HA2 0.320 4.281 3.960 0.001 0.000 0.320 355 G HA3 0.320 4.281 3.960 0.001 0.000 0.320 355 G C -0.610 174.163 174.900 -0.212 0.000 0.937 355 G CA -0.376 44.635 45.100 -0.150 0.000 1.332 355 G HN 0.415 nan 8.290 nan 0.000 0.461 356 F N 1.551 121.519 119.950 0.031 0.000 2.429 356 F HA 0.440 4.968 4.527 0.002 0.000 0.348 356 F C 1.375 177.181 175.800 0.009 0.000 1.109 356 F CA -0.146 57.868 58.000 0.022 0.000 1.232 356 F CB 1.216 40.225 39.000 0.014 0.000 1.157 356 F HN 0.448 nan 8.300 nan 0.000 0.564 357 G N 0.827 109.740 108.800 0.188 0.000 2.572 357 G HA2 0.386 4.347 3.960 0.001 0.000 0.261 357 G HA3 0.386 4.347 3.960 0.001 0.000 0.261 357 G C 0.763 175.699 174.900 0.061 0.000 1.197 357 G CA -0.189 44.963 45.100 0.085 0.000 0.870 357 G HN 0.910 nan 8.290 nan 0.000 0.548 358 A N 0.044 122.804 122.820 -0.099 0.000 1.972 358 A HA -0.051 4.270 4.320 0.001 0.000 0.219 358 A C 1.426 178.874 177.584 -0.228 0.000 1.169 358 A CA 1.281 53.174 52.037 -0.241 0.000 0.635 358 A CB -0.298 18.400 19.000 -0.503 0.000 0.810 358 A HN 0.639 nan 8.150 nan 0.000 0.446 359 H N -1.092 118.099 119.070 0.202 0.000 2.467 359 H HA 0.173 4.730 4.556 0.001 0.000 0.275 359 H C 0.086 175.548 175.328 0.223 0.000 1.131 359 H CA -0.301 55.855 56.048 0.181 0.000 0.989 359 H CB 0.005 29.817 29.762 0.084 0.000 1.696 359 H HN 0.370 nan 8.280 nan 0.000 0.574 360 D N 0.443 121.073 120.400 0.384 0.000 2.182 360 D HA -0.143 4.498 4.640 0.001 0.000 0.201 360 D C 1.838 178.382 176.300 0.406 0.000 0.986 360 D CA 1.353 55.563 54.000 0.350 0.000 0.847 360 D CB 0.005 41.020 40.800 0.357 0.000 0.942 360 D HN 0.773 nan 8.370 nan 0.000 0.467 361 H N -2.638 116.573 119.070 0.235 0.000 2.586 361 H HA 0.237 4.794 4.556 0.001 0.000 0.273 361 H C -0.255 175.281 175.328 0.347 0.000 0.997 361 H CA -0.342 55.905 56.048 0.331 0.000 1.177 361 H CB 0.365 30.133 29.762 0.009 0.000 1.471 361 H HN -0.196 nan 8.280 nan 0.000 0.538 362 D N 1.181 121.429 120.400 -0.254 0.000 2.462 362 D HA 0.076 4.717 4.640 0.001 0.000 0.249 362 D C 0.444 176.756 176.300 0.019 0.000 1.117 362 D CA -0.613 53.282 54.000 -0.176 0.000 0.900 362 D CB 0.968 41.593 40.800 -0.292 0.000 1.039 362 D HN 0.221 nan 8.370 nan 0.000 0.516 363 L N 3.076 124.347 121.223 0.080 0.000 2.549 363 L HA -0.043 4.298 4.340 0.001 0.000 0.229 363 L C 1.973 178.932 176.870 0.149 0.000 1.158 363 L CA 0.583 55.472 54.840 0.082 0.000 0.842 363 L CB -0.287 41.830 42.059 0.096 0.000 0.952 363 L HN 0.426 nan 8.230 nan 0.000 0.452 364 L N -1.529 119.767 121.223 0.122 0.000 2.341 364 L HA -0.015 4.326 4.340 0.001 0.000 0.214 364 L C 1.789 178.695 176.870 0.061 0.000 1.115 364 L CA 1.502 56.410 54.840 0.112 0.000 0.820 364 L CB -0.102 41.996 42.059 0.066 0.000 0.944 364 L HN 0.204 nan 8.230 nan 0.000 0.452 365 L N -1.301 119.925 121.223 0.004 0.000 2.840 365 L HA 0.152 4.493 4.340 0.001 0.000 0.249 365 L C 1.289 178.165 176.870 0.010 0.000 1.119 365 L CA 0.114 54.915 54.840 -0.065 0.000 0.930 365 L CB -0.156 41.702 42.059 -0.335 0.000 1.295 365 L HN 0.282 nan 8.230 nan 0.000 0.534 366 N N 0.361 119.113 118.700 0.086 0.000 2.521 366 N HA -0.097 4.643 4.740 0.001 0.000 0.188 366 N C 0.255 175.857 175.510 0.153 0.000 1.146 366 N CA 0.188 53.323 53.050 0.143 0.000 0.893 366 N CB -0.099 38.485 38.487 0.162 0.000 0.975 366 N HN 0.191 nan 8.380 nan 0.000 0.451 372 L N 1.404 122.657 121.223 0.049 0.000 2.322 372 L HA 0.657 4.998 4.340 0.001 0.000 0.279 372 L C -1.891 175.013 176.870 0.057 0.000 1.036 372 L CA -1.992 52.879 54.840 0.052 0.000 0.807 372 L CB 1.413 43.489 42.059 0.028 0.000 1.226 372 L HN 0.313 nan 8.230 nan 0.000 0.433 373 P HA 0.221 nan 4.420 nan 0.000 0.272 373 P C -0.656 176.625 177.300 -0.032 0.000 1.223 373 P CA -0.061 63.066 63.100 0.045 0.000 0.784 373 P CB 0.489 32.243 31.700 0.090 0.000 0.923 374 I N 1.133 121.660 120.570 -0.073 0.000 2.365 374 I HA 0.617 4.788 4.170 0.001 0.000 0.291 374 I C 0.983 177.010 176.117 -0.149 0.000 1.004 374 I CA 0.686 61.934 61.300 -0.086 0.000 1.311 374 I CB 0.744 38.704 38.000 -0.066 0.000 1.401 374 I HN 0.606 nan 8.210 nan 0.000 0.491 375 G N 4.627 113.353 108.800 -0.125 0.000 2.369 375 G HA2 0.001 3.962 3.960 0.001 0.000 0.295 375 G HA3 0.001 3.962 3.960 0.001 0.000 0.295 375 G C -1.383 173.451 174.900 -0.111 0.000 1.298 375 G CA -0.983 44.028 45.100 -0.148 0.000 0.940 375 G HN 0.513 nan 8.290 nan 0.000 0.536 376 E N 0.692 120.822 120.200 -0.116 0.000 2.265 376 E HA 0.287 4.638 4.350 0.001 0.000 0.272 376 E C 0.351 176.921 176.600 -0.050 0.000 1.067 376 E CA -0.006 56.349 56.400 -0.075 0.000 0.900 376 E CB 0.660 30.309 29.700 -0.085 0.000 1.017 376 E HN 0.343 nan 8.360 nan 0.000 0.431 377 R N 3.643 124.134 120.500 -0.015 0.000 2.316 377 R HA 0.331 4.672 4.340 0.001 0.000 0.314 377 R C 0.187 176.522 176.300 0.058 0.000 1.069 377 R CA 0.074 56.184 56.100 0.018 0.000 0.959 377 R CB 0.026 30.337 30.300 0.018 0.000 0.987 377 R HN 0.518 nan 8.270 nan 0.000 0.446 378 I N -0.924 119.704 120.570 0.097 0.000 2.994 378 I HA 0.537 4.708 4.170 0.001 0.000 0.306 378 I C -0.863 175.369 176.117 0.191 0.000 1.195 378 I CA -1.261 60.140 61.300 0.169 0.000 1.001 378 I CB 2.122 40.283 38.000 0.269 0.000 1.244 378 I HN 0.399 nan 8.210 nan 0.000 0.437 379 I N 4.026 124.722 120.570 0.211 0.000 2.377 379 I HA 0.470 4.641 4.170 0.001 0.000 0.293 379 I C -0.764 175.535 176.117 0.303 0.000 0.987 379 I CA -1.059 60.374 61.300 0.221 0.000 1.185 379 I CB 2.048 40.135 38.000 0.144 0.000 1.341 379 I HN 0.310 nan 8.210 nan 0.000 0.455 380 V N 6.030 126.170 119.914 0.376 0.000 2.378 380 V HA 0.764 4.884 4.120 0.001 0.000 0.288 380 V C 0.060 176.401 176.094 0.412 0.000 1.016 380 V CA -0.311 62.264 62.300 0.458 0.000 0.840 380 V CB 1.230 33.383 31.823 0.549 0.000 0.994 380 V HN 0.854 nan 8.190 nan 0.000 0.431 381 A N 3.580 126.510 122.820 0.185 0.000 2.527 381 A HA 1.087 5.408 4.320 0.001 0.000 0.293 381 A C 0.006 177.414 177.584 -0.293 0.000 1.117 381 A CA -0.068 51.849 52.037 -0.199 0.000 0.723 381 A CB 2.247 21.192 19.000 -0.092 0.000 1.313 381 A HN 1.489 nan 8.150 nan 0.000 0.411 382 G N -0.420 108.006 108.800 -0.625 0.000 2.325 382 G HA2 0.531 4.492 3.960 0.001 0.000 0.295 382 G HA3 0.531 4.492 3.960 0.001 0.000 0.295 382 G C -1.508 173.286 174.900 -0.176 0.000 1.274 382 G CA -0.543 44.425 45.100 -0.221 0.000 0.857 382 G HN 0.810 nan 8.290 nan 0.000 0.499 383 R N -1.171 119.291 120.500 -0.063 0.000 2.808 383 R HA 0.692 5.033 4.340 0.001 0.000 0.272 383 R C -1.462 174.809 176.300 -0.049 0.000 0.995 383 R CA -0.636 55.330 56.100 -0.223 0.000 0.917 383 R CB 2.421 32.406 30.300 -0.525 0.000 1.217 383 R HN 0.439 nan 8.270 nan 0.000 0.471 384 V N 4.250 124.133 119.914 -0.050 0.000 2.384 384 V HA 0.440 4.561 4.120 0.001 0.000 0.287 384 V C -0.125 175.940 176.094 -0.049 0.000 1.020 384 V CA -0.539 61.754 62.300 -0.013 0.000 0.850 384 V CB 1.259 33.110 31.823 0.048 0.000 0.987 384 V HN 0.577 nan 8.190 nan 0.000 0.436 385 V N 1.395 121.285 119.914 -0.041 0.000 3.102 385 V HA 0.844 4.965 4.120 0.001 0.000 0.312 385 V C -0.667 175.433 176.094 0.010 0.000 1.135 385 V CA -0.873 61.413 62.300 -0.023 0.000 1.022 385 V CB 2.256 34.054 31.823 -0.042 0.000 1.056 385 V HN 0.775 nan 8.190 nan 0.000 0.436 386 D N 0.737 121.162 120.400 0.042 0.000 2.466 386 D HA 0.264 4.905 4.640 0.001 0.000 0.262 386 D C 0.768 177.072 176.300 0.006 0.000 1.177 386 D CA -0.376 53.663 54.000 0.065 0.000 1.035 386 D CB 1.021 41.907 40.800 0.143 0.000 1.105 386 D HN 0.638 nan 8.370 nan 0.000 0.551 387 Q N -1.217 118.542 119.800 -0.067 0.000 2.364 387 Q HA -0.141 4.200 4.340 0.001 0.000 0.209 387 Q C 0.878 176.723 176.000 -0.258 0.000 0.977 387 Q CA 1.190 56.868 55.803 -0.209 0.000 0.885 387 Q CB -0.366 28.192 28.738 -0.299 0.000 0.941 387 Q HN 0.529 nan 8.270 nan 0.000 0.464 388 Y N -0.775 119.516 120.300 -0.015 0.000 2.490 388 Y HA 0.196 4.747 4.550 0.002 0.000 0.281 388 Y C 1.572 177.460 175.900 -0.020 0.000 1.174 388 Y CA 0.419 58.508 58.100 -0.019 0.000 1.295 388 Y CB 0.448 38.897 38.460 -0.019 0.000 1.062 388 Y HN 0.173 nan 8.280 nan 0.000 0.522 389 G N 0.712 109.562 108.800 0.083 0.000 2.136 389 G HA2 -0.313 3.648 3.960 0.001 0.000 0.242 389 G HA3 -0.313 3.648 3.960 0.001 0.000 0.242 389 G C 0.218 175.143 174.900 0.042 0.000 0.989 389 G CA 0.094 45.218 45.100 0.040 0.000 0.682 389 G HN 0.347 nan 8.290 nan 0.000 0.522 390 K N 1.111 121.552 120.400 0.068 0.000 2.201 390 K HA 0.522 4.843 4.320 0.001 0.000 0.278 390 K C -2.274 174.340 176.600 0.023 0.000 1.027 390 K CA -2.053 54.261 56.287 0.046 0.000 0.909 390 K CB 1.468 34.007 32.500 0.065 0.000 1.062 390 K HN 0.029 nan 8.250 nan 0.000 0.465 391 P HA -0.005 nan 4.420 nan 0.000 0.269 391 P C -0.920 176.381 177.300 0.002 0.000 1.209 391 P CA -0.363 62.718 63.100 -0.031 0.000 0.776 391 P CB 0.718 32.386 31.700 -0.053 0.000 0.876 392 V N 4.670 124.583 119.914 -0.001 0.000 2.257 392 V HA 0.277 4.398 4.120 0.001 0.000 0.269 392 V C -1.936 174.175 176.094 0.029 0.000 1.040 392 V CA -1.731 60.589 62.300 0.033 0.000 0.813 392 V CB 0.923 32.778 31.823 0.054 0.000 1.065 392 V HN 0.568 nan 8.190 nan 0.000 0.457 393 P HA 0.305 nan 4.420 nan 0.000 0.281 393 P C -0.206 177.120 177.300 0.044 0.000 1.249 393 P CA -0.411 62.707 63.100 0.031 0.000 0.810 393 P CB 0.490 32.206 31.700 0.027 0.000 1.008 394 N N -2.150 116.574 118.700 0.040 0.000 2.705 394 N HA -0.158 4.582 4.740 0.001 0.000 0.255 394 N C -0.352 175.213 175.510 0.092 0.000 1.008 394 N CA 0.861 53.940 53.050 0.048 0.000 0.742 394 N CB -1.859 36.648 38.487 0.034 0.000 0.906 394 N HN 0.447 nan 8.380 nan 0.000 0.541 395 T N 0.182 114.794 114.554 0.097 0.000 2.888 395 T HA 0.555 4.906 4.350 0.001 0.000 0.284 395 T C -0.489 174.295 174.700 0.141 0.000 1.017 395 T CA -0.777 61.408 62.100 0.141 0.000 1.022 395 T CB 1.049 69.986 68.868 0.116 0.000 1.013 395 T HN 0.243 nan 8.240 nan 0.000 0.465 396 L N 5.708 127.045 121.223 0.189 0.000 2.313 396 L HA 0.562 4.903 4.340 0.001 0.000 0.282 396 L C -0.983 175.941 176.870 0.090 0.000 1.092 396 L CA 0.056 54.964 54.840 0.113 0.000 0.831 396 L CB 0.539 42.577 42.059 -0.034 0.000 1.159 396 L HN 0.369 nan 8.230 nan 0.000 0.442 397 V N 5.426 125.400 119.914 0.100 0.000 2.350 397 V HA 0.472 4.592 4.120 0.001 0.000 0.285 397 V C -0.196 176.016 176.094 0.198 0.000 1.014 397 V CA -0.676 61.710 62.300 0.144 0.000 0.831 397 V CB 1.211 33.100 31.823 0.110 0.000 1.000 397 V HN 0.768 nan 8.190 nan 0.000 0.433 398 E N 5.050 125.310 120.200 0.100 0.000 2.207 398 E HA 0.851 5.202 4.350 0.001 0.000 0.270 398 E C -0.670 175.827 176.600 -0.171 0.000 0.927 398 E CA -0.845 55.583 56.400 0.047 0.000 0.799 398 E CB 2.428 32.185 29.700 0.096 0.000 1.172 398 E HN 0.741 nan 8.360 nan 0.000 0.404 399 M N 0.245 119.680 119.600 -0.275 0.000 2.520 399 M HA 0.725 5.206 4.480 0.001 0.000 0.283 399 M C -1.987 174.273 176.300 -0.066 0.000 1.237 399 M CA -0.698 54.278 55.300 -0.541 0.000 0.885 399 M CB 1.317 33.070 32.600 -1.411 0.000 1.727 399 M HN 0.600 nan 8.290 nan 0.000 0.468 400 W N 0.722 121.887 121.300 -0.226 0.000 3.118 400 W HA 0.864 5.525 4.660 0.002 0.000 0.328 400 W C -1.871 174.698 176.519 0.085 0.000 1.239 400 W CA -0.411 56.895 57.345 -0.066 0.000 1.176 400 W CB 0.925 30.373 29.460 -0.020 0.000 1.433 400 W HN 1.189 nan 8.180 nan 0.000 0.562 401 Q N 1.343 121.263 119.800 0.200 0.000 2.804 401 Q HA 0.737 5.078 4.340 0.001 0.000 0.302 401 Q C -1.326 174.605 176.000 -0.114 0.000 0.885 401 Q CA -1.184 54.648 55.803 0.049 0.000 0.759 401 Q CB 1.270 29.969 28.738 -0.064 0.000 1.465 401 Q HN 0.954 nan 8.270 nan 0.000 0.432 402 A N 1.024 123.484 122.820 -0.601 0.000 2.259 402 A HA 0.586 4.907 4.320 0.001 0.000 0.278 402 A C -0.171 177.302 177.584 -0.185 0.000 1.107 402 A CA 0.034 51.654 52.037 -0.696 0.000 0.828 402 A CB -0.032 18.438 19.000 -0.884 0.000 1.111 402 A HN 0.810 nan 8.150 nan 0.000 0.498 403 N N -0.854 117.740 118.700 -0.177 0.000 2.418 403 N HA 0.392 5.132 4.740 0.001 0.000 0.283 403 N C 0.895 176.210 175.510 -0.324 0.000 1.267 403 N CA 0.199 53.031 53.050 -0.363 0.000 0.975 403 N CB 0.078 38.426 38.487 -0.232 0.000 1.167 403 N HN 0.620 nan 8.380 nan 0.000 0.581 404 A N -1.226 121.373 122.820 -0.368 0.000 2.024 404 A HA 0.005 4.326 4.320 0.001 0.000 0.220 404 A C 1.819 179.330 177.584 -0.122 0.000 1.164 404 A CA 1.812 53.702 52.037 -0.245 0.000 0.643 404 A CB -1.493 17.365 19.000 -0.237 0.000 0.806 404 A HN 0.827 nan 8.150 nan 0.000 0.451 405 G N -2.493 106.262 108.800 -0.075 0.000 2.939 405 G HA2 0.379 4.340 3.960 0.001 0.000 0.210 405 G HA3 0.379 4.340 3.960 0.001 0.000 0.210 405 G C 1.074 176.076 174.900 0.171 0.000 1.160 405 G CA 0.509 45.627 45.100 0.031 0.000 0.770 405 G HN 1.636 nan 8.290 nan 0.000 0.543 406 G N -0.585 108.281 108.800 0.110 0.000 2.131 406 G HA2 -0.224 3.737 3.960 0.001 0.000 0.223 406 G HA3 -0.224 3.737 3.960 0.001 0.000 0.223 406 G C 0.254 175.230 174.900 0.128 0.000 0.990 406 G CA 0.107 45.336 45.100 0.215 0.000 0.671 406 G HN 0.637 nan 8.290 nan 0.000 0.521 407 R N 0.122 120.649 120.500 0.044 0.000 2.265 407 R HA 0.667 5.008 4.340 0.001 0.000 0.319 407 R C -0.493 175.772 176.300 -0.059 0.000 1.006 407 R CA -0.732 55.395 56.100 0.044 0.000 0.880 407 R CB 0.119 30.446 30.300 0.045 0.000 1.077 407 R HN 0.186 nan 8.270 nan 0.000 0.454 408 Y N 2.354 122.648 120.300 -0.009 0.000 2.334 408 Y HA 0.355 4.906 4.550 0.001 0.000 0.328 408 Y C 0.811 176.736 175.900 0.041 0.000 1.130 408 Y CA -0.498 57.611 58.100 0.016 0.000 1.163 408 Y CB 1.358 39.810 38.460 -0.014 0.000 1.207 408 Y HN 0.387 nan 8.280 nan 0.000 0.471 409 R N 3.784 124.402 120.500 0.196 0.000 3.266 409 R HA 0.122 4.463 4.340 0.001 0.000 0.224 409 R C -1.299 175.080 176.300 0.132 0.000 1.525 409 R CA 0.070 56.226 56.100 0.093 0.000 1.364 409 R CB -0.522 29.753 30.300 -0.042 0.000 1.276 409 R HN 0.665 nan 8.270 nan 0.000 0.660 410 H N 1.736 120.837 119.070 0.052 0.000 2.954 410 H HA 0.137 4.694 4.556 0.002 0.000 0.361 410 H C -0.043 175.291 175.328 0.010 0.000 1.122 410 H CA -0.619 55.435 56.048 0.010 0.000 1.217 410 H CB 1.463 31.207 29.762 -0.031 0.000 1.776 410 H HN 0.317 nan 8.280 nan 0.000 0.533 411 K N 2.424 122.871 120.400 0.078 0.000 2.059 411 K HA -0.202 4.119 4.320 0.001 0.000 0.212 411 K C 1.125 177.897 176.600 0.287 0.000 1.050 411 K CA 2.186 58.557 56.287 0.140 0.000 0.927 411 K CB 0.004 32.503 32.500 -0.002 0.000 0.714 411 K HN 0.554 nan 8.250 nan 0.000 0.447 412 N N 0.808 119.828 118.700 0.535 0.000 2.550 412 N HA -0.089 4.652 4.740 0.001 0.000 0.186 412 N C -0.027 175.499 175.510 0.026 0.000 1.110 412 N CA -0.057 53.060 53.050 0.112 0.000 0.912 412 N CB 0.058 38.503 38.487 -0.069 0.000 0.968 412 N HN 0.135 nan 8.380 nan 0.000 0.448 413 D N 0.756 121.200 120.400 0.074 0.000 2.352 413 D HA 0.110 4.751 4.640 0.001 0.000 0.245 413 D C 0.400 176.761 176.300 0.101 0.000 1.224 413 D CA -0.157 53.883 54.000 0.068 0.000 0.879 413 D CB 0.619 41.484 40.800 0.108 0.000 1.057 413 D HN -0.164 nan 8.370 nan 0.000 0.491 414 R N 2.525 123.084 120.500 0.099 0.000 2.362 414 R HA 0.093 4.434 4.340 0.001 0.000 0.227 414 R C -0.349 176.040 176.300 0.148 0.000 0.905 414 R CA -0.572 55.588 56.100 0.101 0.000 1.067 414 R CB -0.982 29.364 30.300 0.078 0.000 1.078 414 R HN 0.440 nan 8.270 nan 0.000 0.516 415 Y N 2.187 122.505 120.300 0.030 0.000 2.805 415 Y HA -0.142 4.409 4.550 0.002 0.000 0.337 415 Y C 1.637 177.561 175.900 0.041 0.000 1.252 415 Y CA -0.308 57.814 58.100 0.037 0.000 1.515 415 Y CB 0.722 39.209 38.460 0.045 0.000 1.305 415 Y HN 0.056 nan 8.280 nan 0.000 0.600 416 L N 3.754 124.780 121.223 -0.329 0.000 2.362 416 L HA 0.129 4.470 4.340 0.001 0.000 0.219 416 L C 0.757 177.335 176.870 -0.488 0.000 1.134 416 L CA 1.273 55.904 54.840 -0.349 0.000 0.807 416 L CB -1.629 40.331 42.059 -0.164 0.000 0.927 416 L HN 0.673 nan 8.230 nan 0.000 0.447 417 A N 2.734 125.014 122.820 -0.900 0.000 2.488 417 A HA 0.435 4.756 4.320 0.001 0.000 0.249 417 A C -2.045 175.414 177.584 -0.209 0.000 1.083 417 A CA -1.019 50.744 52.037 -0.457 0.000 0.768 417 A CB -0.692 18.080 19.000 -0.380 0.000 1.017 417 A HN 0.317 nan 8.150 nan 0.000 0.496 418 P HA 0.176 nan 4.420 nan 0.000 0.272 418 P C -0.282 176.996 177.300 -0.038 0.000 1.223 418 P CA -0.116 62.946 63.100 -0.064 0.000 0.784 418 P CB 0.591 32.262 31.700 -0.048 0.000 0.923 419 L N 1.489 122.704 121.223 -0.013 0.000 2.453 419 L HA 0.193 4.534 4.340 0.001 0.000 0.261 419 L C 1.003 177.873 176.870 0.001 0.000 1.179 419 L CA 0.108 54.948 54.840 0.000 0.000 0.813 419 L CB 0.188 42.256 42.059 0.015 0.000 1.110 419 L HN 0.385 nan 8.230 nan 0.000 0.466 420 D N 2.817 123.219 120.400 0.004 0.000 2.349 420 D HA 0.220 4.861 4.640 0.001 0.000 0.232 420 D C -1.788 174.544 176.300 0.053 0.000 1.071 420 D CA -2.042 51.971 54.000 0.020 0.000 0.832 420 D CB 1.839 42.640 40.800 0.002 0.000 1.086 420 D HN 0.150 nan 8.370 nan 0.000 0.504 421 P HA -0.073 nan 4.420 nan 0.000 0.223 421 P C 0.045 177.531 177.300 0.310 0.000 1.144 421 P CA 0.923 64.135 63.100 0.186 0.000 0.783 421 P CB 0.266 32.045 31.700 0.132 0.000 0.771 422 N N -2.216 116.628 118.700 0.241 0.000 2.214 422 N HA 0.161 4.902 4.740 0.001 0.000 0.214 422 N C -0.581 175.124 175.510 0.324 0.000 1.132 422 N CA -0.272 52.974 53.050 0.327 0.000 0.856 422 N CB 0.092 38.696 38.487 0.195 0.000 1.020 422 N HN 0.054 nan 8.380 nan 0.000 0.509 423 F N -0.486 119.365 119.950 -0.165 0.000 2.529 423 F HA 0.586 5.114 4.527 0.001 0.000 0.320 423 F C 0.916 176.166 175.800 -0.918 0.000 1.118 423 F CA -0.904 56.890 58.000 -0.344 0.000 0.915 423 F CB 1.530 40.414 39.000 -0.194 0.000 1.161 423 F HN -0.096 nan 8.300 nan 0.000 0.445 424 G N 1.755 109.771 108.800 -1.308 0.000 2.662 424 G HA2 0.369 4.330 3.960 0.001 0.000 0.207 424 G HA3 0.369 4.330 3.960 0.001 0.000 0.207 424 G C 0.924 175.345 174.900 -0.797 0.000 1.154 424 G CA 0.248 44.724 45.100 -1.040 0.000 0.837 424 G HN 1.724 nan 8.290 nan 0.000 0.580 425 G N -1.260 106.860 108.800 -1.133 0.000 2.141 425 G HA2 -0.035 3.926 3.960 0.001 0.000 0.195 425 G HA3 -0.035 3.926 3.960 0.001 0.000 0.195 425 G C -0.258 174.518 174.900 -0.206 0.000 1.012 425 G CA 0.025 44.705 45.100 -0.700 0.000 0.696 425 G HN 1.002 nan 8.290 nan 0.000 0.508 426 V N -0.530 119.277 119.914 -0.178 0.000 2.789 426 V HA 0.976 5.096 4.120 0.001 0.000 0.311 426 V C 0.598 176.675 176.094 -0.028 0.000 1.073 426 V CA 0.052 62.332 62.300 -0.034 0.000 0.921 426 V CB 1.956 33.780 31.823 0.001 0.000 1.009 426 V HN 1.193 nan 8.190 nan 0.000 0.426 427 G N 3.208 111.993 108.800 -0.025 0.000 2.684 427 G HA2 0.875 4.836 3.960 0.001 0.000 0.290 427 G HA3 0.875 4.836 3.960 0.001 0.000 0.290 427 G C -1.474 173.544 174.900 0.196 0.000 1.425 427 G CA -0.957 44.205 45.100 0.104 0.000 0.822 427 G HN 0.900 nan 8.290 nan 0.000 0.482 428 R N -1.916 118.877 120.500 0.487 0.000 2.629 428 R HA 0.744 5.085 4.340 0.001 0.000 0.266 428 R C -1.607 174.910 176.300 0.362 0.000 1.051 428 R CA -0.856 55.516 56.100 0.452 0.000 0.895 428 R CB 1.352 31.849 30.300 0.328 0.000 1.246 428 R HN 0.986 nan 8.270 nan 0.000 0.459 429 C N 2.692 122.074 119.300 0.137 0.000 3.006 429 C HA 0.590 5.050 4.460 0.001 0.000 0.359 429 C C -1.497 173.338 174.990 -0.259 0.000 1.103 429 C CA -0.745 58.123 59.018 -0.249 0.000 1.286 429 C CB 1.586 29.029 27.740 -0.494 0.000 1.694 429 C HN 0.907 nan 8.230 nan 0.000 0.511 430 L N 5.620 126.553 121.223 -0.483 0.000 2.264 430 L HA 0.592 4.933 4.340 0.001 0.000 0.289 430 L C 1.069 177.854 176.870 -0.142 0.000 1.044 430 L CA 0.706 55.374 54.840 -0.286 0.000 0.807 430 L CB 1.620 43.420 42.059 -0.431 0.000 1.192 430 L HN 0.949 nan 8.230 nan 0.000 0.425 431 T N 0.593 115.135 114.554 -0.019 0.000 2.903 431 T HA 0.251 4.602 4.350 0.001 0.000 0.314 431 T C 0.133 174.840 174.700 0.013 0.000 1.078 431 T CA -0.465 61.657 62.100 0.036 0.000 1.114 431 T CB 0.419 69.333 68.868 0.078 0.000 0.987 431 T HN 0.698 nan 8.240 nan 0.000 0.548 432 D N 0.903 121.328 120.400 0.041 0.000 2.478 432 D HA 0.223 4.864 4.640 0.001 0.000 0.274 432 D C 1.364 177.693 176.300 0.050 0.000 1.234 432 D CA -0.568 53.458 54.000 0.043 0.000 1.069 432 D CB -0.045 40.796 40.800 0.068 0.000 1.113 432 D HN 0.441 nan 8.370 nan 0.000 0.571 433 S N -1.192 114.539 115.700 0.052 0.000 2.440 433 S HA -0.144 4.327 4.470 0.001 0.000 0.238 433 S C 0.934 175.566 174.600 0.054 0.000 1.010 433 S CA 1.013 59.241 58.200 0.047 0.000 0.972 433 S CB -0.252 62.974 63.200 0.043 0.000 0.774 433 S HN 0.528 nan 8.310 nan 0.000 0.501 434 D N 0.267 120.724 120.400 0.095 0.000 2.369 434 D HA 0.244 4.885 4.640 0.001 0.000 0.211 434 D C 1.282 177.511 176.300 -0.119 0.000 1.077 434 D CA 0.572 54.621 54.000 0.081 0.000 0.842 434 D CB 0.541 41.525 40.800 0.307 0.000 0.947 434 D HN 0.514 nan 8.370 nan 0.000 0.509 435 G N 0.999 109.741 108.800 -0.097 0.000 2.141 435 G HA2 -0.279 3.682 3.960 0.001 0.000 0.242 435 G HA3 -0.279 3.682 3.960 0.001 0.000 0.242 435 G C -0.094 174.660 174.900 -0.244 0.000 0.982 435 G CA -0.235 44.767 45.100 -0.164 0.000 0.662 435 G HN 0.251 nan 8.290 nan 0.000 0.527 436 Y N 0.117 120.439 120.300 0.038 0.000 2.299 436 Y HA 0.595 5.146 4.550 0.001 0.000 0.326 436 Y C 0.636 176.560 175.900 0.040 0.000 1.164 436 Y CA -0.225 57.875 58.100 0.000 0.000 1.234 436 Y CB 0.719 39.146 38.460 -0.054 0.000 1.219 436 Y HN 0.461 nan 8.280 nan 0.000 0.497 437 Y N -0.756 119.631 120.300 0.146 0.000 2.615 437 Y HA 0.827 5.378 4.550 0.001 0.000 0.341 437 Y C -0.975 174.928 175.900 0.005 0.000 1.089 437 Y CA -1.462 56.634 58.100 -0.006 0.000 1.049 437 Y CB 1.753 40.218 38.460 0.009 0.000 1.296 437 Y HN 0.513 nan 8.280 nan 0.000 0.470 438 S N 1.344 117.002 115.700 -0.070 0.000 2.552 438 S HA 0.818 5.289 4.470 0.001 0.000 0.272 438 S C -2.047 172.461 174.600 -0.153 0.000 1.150 438 S CA -0.734 57.440 58.200 -0.044 0.000 0.849 438 S CB 1.143 64.334 63.200 -0.014 0.000 1.113 438 S HN 0.706 nan 8.310 nan 0.000 0.458 439 F N 0.496 120.649 119.950 0.339 0.000 2.629 439 F HA 0.729 5.256 4.527 0.001 0.000 0.316 439 F C 0.231 176.135 175.800 0.174 0.000 1.081 439 F CA -0.805 57.351 58.000 0.260 0.000 0.954 439 F CB 2.054 41.200 39.000 0.244 0.000 1.337 439 F HN 0.671 nan 8.300 nan 0.000 0.474 440 R N 1.221 121.901 120.500 0.301 0.000 2.502 440 R HA 0.660 5.001 4.340 0.001 0.000 0.300 440 R C -1.184 175.229 176.300 0.188 0.000 0.984 440 R CA 0.005 56.216 56.100 0.185 0.000 0.882 440 R CB 2.028 32.378 30.300 0.083 0.000 1.180 440 R HN 0.919 nan 8.270 nan 0.000 0.444 441 T N 2.663 117.331 114.554 0.190 0.000 2.612 441 T HA 0.555 4.905 4.350 0.001 0.000 0.296 441 T C -1.466 173.303 174.700 0.115 0.000 1.148 441 T CA -0.503 61.721 62.100 0.206 0.000 1.077 441 T CB 0.786 69.786 68.868 0.220 0.000 1.591 441 T HN 0.478 nan 8.240 nan 0.000 0.479 442 I N -0.111 120.476 120.570 0.029 0.000 2.646 442 I HA 0.703 4.874 4.170 0.001 0.000 0.299 442 I C -0.336 175.675 176.117 -0.176 0.000 1.036 442 I CA -1.079 60.142 61.300 -0.132 0.000 1.074 442 I CB 1.370 39.203 38.000 -0.278 0.000 1.258 442 I HN 0.563 nan 8.210 nan 0.000 0.430 443 K N 5.545 125.814 120.400 -0.218 0.000 2.412 443 K HA 0.342 4.663 4.320 0.001 0.000 0.284 443 K C -2.254 174.138 176.600 -0.347 0.000 1.046 443 K CA -1.406 54.664 56.287 -0.362 0.000 0.999 443 K CB 0.428 32.639 32.500 -0.483 0.000 0.941 443 K HN 0.541 nan 8.250 nan 0.000 0.474 444 P HA 0.089 nan 4.420 nan 0.000 0.274 444 P C -0.315 176.859 177.300 -0.211 0.000 1.237 444 P CA -0.387 62.564 63.100 -0.248 0.000 0.793 444 P CB 1.043 32.622 31.700 -0.203 0.000 0.977 445 G N 1.458 110.187 108.800 -0.119 0.000 2.462 445 G HA2 0.561 4.522 3.960 0.001 0.000 0.319 445 G HA3 0.561 4.522 3.960 0.001 0.000 0.319 445 G C -2.616 172.331 174.900 0.078 0.000 1.171 445 G CA -1.582 43.503 45.100 -0.025 0.000 0.920 445 G HN 0.339 nan 8.290 nan 0.000 0.499 446 P HA 0.316 nan 4.420 nan 0.000 0.274 446 P C -1.386 176.083 177.300 0.283 0.000 1.256 446 P CA -0.104 63.068 63.100 0.120 0.000 0.795 446 P CB 0.573 32.365 31.700 0.153 0.000 1.038 447 Y N -3.214 117.229 120.300 0.238 0.000 2.552 447 Y HA 0.652 5.204 4.550 0.002 0.000 0.337 447 Y C -3.122 172.639 175.900 -0.232 0.000 1.094 447 Y CA -3.240 54.836 58.100 -0.039 0.000 1.028 447 Y CB 0.585 38.958 38.460 -0.145 0.000 1.321 447 Y HN 0.171 nan 8.280 nan 0.000 0.456 448 P HA 0.238 nan 4.420 nan 0.000 0.276 448 P C -1.105 176.122 177.300 -0.122 0.000 1.244 448 P CA 0.164 62.670 63.100 -0.991 0.000 0.801 448 P CB 1.306 32.096 31.700 -1.516 0.000 1.006 449 W N 0.280 121.362 121.300 -0.364 0.000 3.248 449 W HA 0.374 5.035 4.660 0.001 0.000 0.311 449 W C -1.081 175.365 176.519 -0.122 0.000 1.258 449 W CA -1.081 56.187 57.345 -0.129 0.000 1.191 449 W CB 0.427 29.893 29.460 0.011 0.000 1.389 449 W HN 0.204 nan 8.180 nan 0.000 0.561 450 R N 2.880 123.318 120.500 -0.102 0.000 2.878 450 R HA 0.058 4.398 4.340 0.001 0.000 0.239 450 R C -0.060 175.997 176.300 -0.405 0.000 1.515 450 R CA 0.263 56.226 56.100 -0.229 0.000 1.210 450 R CB -0.113 30.138 30.300 -0.082 0.000 1.209 450 R HN 0.517 nan 8.270 nan 0.000 0.610 451 N N 0.722 118.977 118.700 -0.742 0.000 3.039 451 N HA 0.128 4.869 4.740 0.001 0.000 0.188 451 N C 0.565 175.822 175.510 -0.421 0.000 1.310 451 N CA 0.320 52.922 53.050 -0.746 0.000 1.111 451 N CB 0.225 37.848 38.487 -1.440 0.000 1.311 451 N HN 0.343 nan 8.380 nan 0.000 0.490 452 G N -0.439 108.113 108.800 -0.414 0.000 2.547 452 G HA2 0.331 4.292 3.960 0.001 0.000 0.291 452 G HA3 0.331 4.292 3.960 0.001 0.000 0.291 452 G C -1.844 172.925 174.900 -0.218 0.000 1.211 452 G CA -0.800 44.166 45.100 -0.225 0.000 0.950 452 G HN 0.319 nan 8.290 nan 0.000 0.504 453 P HA -0.013 nan 4.420 nan 0.000 0.225 453 P C 0.456 177.713 177.300 -0.072 0.000 1.148 453 P CA 1.047 64.091 63.100 -0.093 0.000 0.779 453 P CB 0.365 32.036 31.700 -0.048 0.000 0.780 454 N N -0.393 118.273 118.700 -0.056 0.000 2.636 454 N HA 0.072 4.813 4.740 0.001 0.000 0.287 454 N C -1.441 174.126 175.510 0.094 0.000 1.817 454 N CA -0.177 52.907 53.050 0.057 0.000 0.842 454 N CB -0.139 38.436 38.487 0.147 0.000 1.353 454 N HN -0.272 nan 8.380 nan 0.000 0.500 455 D N 0.178 120.489 120.400 -0.148 0.000 2.175 455 D HA 0.376 5.017 4.640 0.001 0.000 0.248 455 D C -0.631 175.614 176.300 -0.091 0.000 1.047 455 D CA 0.284 54.228 54.000 -0.094 0.000 0.883 455 D CB 0.746 41.277 40.800 -0.448 0.000 1.180 455 D HN 0.209 nan 8.370 nan 0.000 0.438 456 W N 1.723 123.151 121.300 0.214 0.000 2.900 456 W HA 0.310 4.971 4.660 0.002 0.000 0.336 456 W C 0.098 176.657 176.519 0.067 0.000 1.064 456 W CA -0.882 56.561 57.345 0.164 0.000 1.237 456 W CB 1.130 30.611 29.460 0.035 0.000 1.391 456 W HN -0.110 nan 8.180 nan 0.000 0.468 457 R N 2.889 123.367 120.500 -0.036 0.000 2.438 457 R HA 0.332 4.673 4.340 0.001 0.000 0.287 457 R C -2.270 173.963 176.300 -0.112 0.000 1.077 457 R CA -2.309 53.593 56.100 -0.331 0.000 1.034 457 R CB -0.122 29.684 30.300 -0.823 0.000 0.993 457 R HN 0.105 nan 8.270 nan 0.000 0.459 458 P HA 0.067 nan 4.420 nan 0.000 0.272 458 P C -0.636 176.784 177.300 0.201 0.000 1.223 458 P CA -0.327 62.808 63.100 0.059 0.000 0.784 458 P CB 0.498 32.200 31.700 0.003 0.000 0.923 459 A N 2.786 125.710 122.820 0.172 0.000 2.565 459 A HA 0.268 4.588 4.320 0.001 0.000 0.237 459 A C 0.398 178.184 177.584 0.337 0.000 1.053 459 A CA 0.689 52.821 52.037 0.157 0.000 0.755 459 A CB -0.781 18.227 19.000 0.013 0.000 0.980 459 A HN 0.809 nan 8.150 nan 0.000 0.506 460 H N -0.354 118.759 119.070 0.072 0.000 3.042 460 H HA 0.601 5.158 4.556 0.001 0.000 0.346 460 H C -1.856 173.328 175.328 -0.240 0.000 1.294 460 H CA -1.140 54.797 56.048 -0.185 0.000 1.141 460 H CB 0.795 30.283 29.762 -0.457 0.000 1.872 460 H HN 0.462 nan 8.280 nan 0.000 0.541 461 I N 2.615 122.977 120.570 -0.347 0.000 2.404 461 I HA 0.199 4.370 4.170 0.001 0.000 0.293 461 I C 0.072 175.951 176.117 -0.397 0.000 0.992 461 I CA -0.717 60.395 61.300 -0.314 0.000 1.149 461 I CB 1.514 39.445 38.000 -0.115 0.000 1.315 461 I HN 0.436 nan 8.210 nan 0.000 0.446 462 H N 5.827 124.563 119.070 -0.558 0.000 2.548 462 H HA 0.386 4.943 4.556 0.002 0.000 0.331 462 H C -1.153 173.732 175.328 -0.739 0.000 1.093 462 H CA 0.112 55.658 56.048 -0.837 0.000 1.367 462 H CB 1.317 29.959 29.762 -1.868 0.000 1.455 462 H HN 0.290 nan 8.280 nan 0.000 0.519 463 F N -0.029 119.666 119.950 -0.426 0.000 2.551 463 F HA 0.448 4.976 4.527 0.002 0.000 0.316 463 F C 0.543 176.357 175.800 0.022 0.000 1.089 463 F CA -0.723 57.173 58.000 -0.173 0.000 0.915 463 F CB 2.428 41.380 39.000 -0.080 0.000 1.186 463 F HN 0.564 nan 8.300 nan 0.000 0.456 464 G N 2.910 111.874 108.800 0.274 0.000 2.666 464 G HA2 0.700 4.660 3.960 0.001 0.000 0.303 464 G HA3 0.700 4.660 3.960 0.001 0.000 0.303 464 G C -1.781 173.235 174.900 0.195 0.000 1.412 464 G CA -0.520 44.731 45.100 0.252 0.000 0.979 464 G HN 0.405 nan 8.290 nan 0.000 0.507 465 I N 1.703 122.373 120.570 0.167 0.000 2.466 465 I HA 0.275 4.446 4.170 0.001 0.000 0.289 465 I C 1.258 177.446 176.117 0.118 0.000 1.026 465 I CA -0.645 60.738 61.300 0.137 0.000 1.078 465 I CB 2.192 40.268 38.000 0.127 0.000 1.249 465 I HN 0.557 nan 8.210 nan 0.000 0.429 466 S N 4.111 119.890 115.700 0.132 0.000 2.336 466 S HA 0.377 4.848 4.470 0.001 0.000 0.216 466 S C 1.165 175.834 174.600 0.115 0.000 1.032 466 S CA 0.494 58.791 58.200 0.162 0.000 0.973 466 S CB -0.750 62.633 63.200 0.304 0.000 0.888 466 S HN 1.462 nan 8.310 nan 0.000 0.455 467 G N 1.901 110.770 108.800 0.114 0.000 2.782 467 G HA2 -0.135 3.826 3.960 0.001 0.000 0.228 467 G HA3 -0.135 3.826 3.960 0.001 0.000 0.228 467 G C -2.023 172.923 174.900 0.076 0.000 1.372 467 G CA -0.247 44.903 45.100 0.083 0.000 0.862 467 G HN 0.398 nan 8.290 nan 0.000 0.547 468 P HA 0.128 nan 4.420 nan 0.000 0.233 468 P C 0.785 178.100 177.300 0.026 0.000 1.167 468 P CA 1.864 65.023 63.100 0.097 0.000 0.770 468 P CB 0.073 31.901 31.700 0.213 0.000 0.837 469 S N -1.183 114.452 115.700 -0.108 0.000 2.672 469 S HA 0.353 4.824 4.470 0.001 0.000 0.271 469 S C 0.848 175.347 174.600 -0.168 0.000 1.171 469 S CA -0.662 57.432 58.200 -0.177 0.000 0.817 469 S CB 0.213 63.200 63.200 -0.354 0.000 1.150 469 S HN -0.039 nan 8.310 nan 0.000 0.478 470 I N -1.176 119.313 120.570 -0.134 0.000 2.761 470 I HA 0.301 4.471 4.170 0.001 0.000 0.261 470 I C 2.110 178.146 176.117 -0.134 0.000 1.198 470 I CA 0.996 62.244 61.300 -0.087 0.000 1.482 470 I CB -0.581 37.394 38.000 -0.042 0.000 1.100 470 I HN 0.660 nan 8.210 nan 0.000 0.445 471 A N 1.808 124.477 122.820 -0.251 0.000 2.015 471 A HA -0.125 4.196 4.320 0.001 0.000 0.219 471 A C 2.422 179.849 177.584 -0.261 0.000 1.163 471 A CA 2.039 53.914 52.037 -0.270 0.000 0.646 471 A CB -1.094 17.690 19.000 -0.359 0.000 0.806 471 A HN 0.642 nan 8.150 nan 0.000 0.448 472 T N -2.615 111.748 114.554 -0.318 0.000 3.057 472 T HA 0.125 4.476 4.350 0.001 0.000 0.254 472 T C 0.884 175.553 174.700 -0.052 0.000 1.094 472 T CA 0.490 62.489 62.100 -0.169 0.000 1.088 472 T CB -0.353 68.412 68.868 -0.172 0.000 0.934 472 T HN 0.302 nan 8.240 nan 0.000 0.497 473 K N 1.691 122.066 120.400 -0.042 0.000 2.524 473 K HA 0.287 4.608 4.320 0.001 0.000 0.279 473 K C -0.784 175.836 176.600 0.034 0.000 0.993 473 K CA -0.209 56.089 56.287 0.020 0.000 1.030 473 K CB -0.059 32.457 32.500 0.027 0.000 0.891 473 K HN 0.386 nan 8.250 nan 0.000 0.488 474 L N 5.012 126.278 121.223 0.071 0.000 2.472 474 L HA 0.570 4.911 4.340 0.001 0.000 0.260 474 L C -1.631 175.317 176.870 0.128 0.000 0.963 474 L CA -0.528 54.365 54.840 0.089 0.000 0.829 474 L CB 1.680 43.798 42.059 0.100 0.000 1.348 474 L HN 0.784 nan 8.230 nan 0.000 0.408 475 I N 3.246 123.897 120.570 0.135 0.000 2.433 475 I HA 0.665 4.835 4.170 0.001 0.000 0.292 475 I C -0.214 175.994 176.117 0.152 0.000 1.001 475 I CA -0.213 61.193 61.300 0.176 0.000 1.119 475 I CB 2.131 40.258 38.000 0.212 0.000 1.289 475 I HN 0.715 nan 8.210 nan 0.000 0.438 476 T N 4.492 119.133 114.554 0.145 0.000 2.645 476 T HA 0.468 4.819 4.350 0.001 0.000 0.300 476 T C -1.896 172.787 174.700 -0.028 0.000 1.210 476 T CA -0.484 61.663 62.100 0.079 0.000 1.034 476 T CB 1.895 70.826 68.868 0.105 0.000 1.537 476 T HN 0.598 nan 8.240 nan 0.000 0.492 477 Q N 1.144 120.830 119.800 -0.190 0.000 2.315 477 Q HA 0.531 4.872 4.340 0.001 0.000 0.273 477 Q C -1.466 174.050 176.000 -0.806 0.000 1.053 477 Q CA -0.668 54.828 55.803 -0.512 0.000 0.817 477 Q CB 3.010 31.346 28.738 -0.670 0.000 1.326 477 Q HN 0.637 nan 8.270 nan 0.000 0.423 478 L N 2.424 123.042 121.223 -1.008 0.000 2.307 478 L HA 0.553 4.894 4.340 0.001 0.000 0.282 478 L C -1.585 174.546 176.870 -1.231 0.000 1.051 478 L CA -0.522 53.527 54.840 -1.318 0.000 0.804 478 L CB 0.581 41.656 42.059 -1.639 0.000 1.197 478 L HN 0.619 nan 8.230 nan 0.000 0.431 479 Y N 3.220 123.161 120.300 -0.597 0.000 2.567 479 Y HA 0.511 5.062 4.550 0.002 0.000 0.333 479 Y C -0.577 174.957 175.900 -0.609 0.000 1.106 479 Y CA -0.577 57.261 58.100 -0.435 0.000 1.157 479 Y CB 1.439 39.770 38.460 -0.215 0.000 1.277 479 Y HN 0.356 nan 8.280 nan 0.000 0.490 480 F N 0.289 120.219 119.950 -0.033 0.000 2.420 480 F HA 0.257 4.785 4.527 0.001 0.000 0.342 480 F C 0.467 176.272 175.800 0.009 0.000 1.113 480 F CA -1.240 56.678 58.000 -0.136 0.000 1.059 480 F CB 1.050 39.865 39.000 -0.309 0.000 1.128 480 F HN 0.441 nan 8.300 nan 0.000 0.475 481 E N 1.874 122.219 120.200 0.241 0.000 2.558 481 E HA 0.223 4.574 4.350 0.001 0.000 0.255 481 E C 1.180 177.890 176.600 0.182 0.000 0.968 481 E CA 1.075 57.601 56.400 0.209 0.000 0.939 481 E CB 0.139 29.993 29.700 0.256 0.000 0.921 481 E HN 0.940 nan 8.360 nan 0.000 0.477 482 G N 4.157 113.023 108.800 0.109 0.000 2.199 482 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 482 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 482 G C 0.107 175.037 174.900 0.051 0.000 0.982 482 G CA 0.140 45.284 45.100 0.073 0.000 0.632 482 G HN 0.743 nan 8.290 nan 0.000 0.529 483 D N 1.784 122.223 120.400 0.065 0.000 2.451 483 D HA 0.196 4.837 4.640 0.001 0.000 0.254 483 D C 0.261 176.559 176.300 -0.004 0.000 1.204 483 D CA -0.843 53.179 54.000 0.036 0.000 0.896 483 D CB 1.160 42.005 40.800 0.075 0.000 1.136 483 D HN 0.272 nan 8.370 nan 0.000 0.499 484 P HA -0.115 nan 4.420 nan 0.000 0.222 484 P C 1.716 178.989 177.300 -0.045 0.000 1.147 484 P CA 0.573 63.653 63.100 -0.033 0.000 0.790 484 P CB 0.380 32.057 31.700 -0.038 0.000 0.780 485 L N -0.927 120.269 121.223 -0.045 0.000 2.217 485 L HA -0.065 4.276 4.340 0.001 0.000 0.211 485 L C 2.720 179.538 176.870 -0.086 0.000 1.107 485 L CA 0.644 55.458 54.840 -0.044 0.000 0.783 485 L CB -0.680 41.369 42.059 -0.016 0.000 0.919 485 L HN -0.151 nan 8.230 nan 0.000 0.442 486 I N 0.751 121.246 120.570 -0.125 0.000 2.113 486 I HA -0.267 3.904 4.170 0.001 0.000 0.242 486 I C -0.344 175.652 176.117 -0.203 0.000 1.064 486 I CA 1.679 62.837 61.300 -0.236 0.000 1.320 486 I CB -1.659 36.199 38.000 -0.238 0.000 1.028 486 I HN 0.271 nan 8.210 nan 0.000 0.406 487 P HA -0.093 nan 4.420 nan 0.000 0.230 487 P C 1.486 178.741 177.300 -0.075 0.000 1.158 487 P CA 1.425 64.466 63.100 -0.099 0.000 0.769 487 P CB -0.034 31.624 31.700 -0.070 0.000 0.807 488 M N -1.793 117.768 119.600 -0.064 0.000 2.509 488 M HA 0.059 4.540 4.480 0.001 0.000 0.250 488 M C 0.780 177.075 176.300 -0.009 0.000 1.132 488 M CA 0.044 55.330 55.300 -0.023 0.000 1.080 488 M CB -0.003 32.597 32.600 0.001 0.000 1.408 488 M HN -0.123 nan 8.290 nan 0.000 0.484 489 C N 3.009 122.274 119.300 -0.057 0.000 2.566 489 C HA 0.164 4.625 4.460 0.001 0.000 0.393 489 C C -1.034 173.931 174.990 -0.042 0.000 1.309 489 C CA -1.556 57.433 59.018 -0.049 0.000 1.801 489 C CB 0.272 27.912 27.740 -0.167 0.000 2.493 489 C HN 0.273 nan 8.230 nan 0.000 0.575 490 P HA -0.060 nan 4.420 nan 0.000 0.219 490 P C 1.375 178.662 177.300 -0.021 0.000 1.150 490 P CA 1.457 64.598 63.100 0.069 0.000 0.814 490 P CB 0.059 31.859 31.700 0.167 0.000 0.787 491 I N -1.228 119.242 120.570 -0.166 0.000 2.233 491 I HA -0.164 4.007 4.170 0.001 0.000 0.243 491 I C 2.228 178.219 176.117 -0.209 0.000 1.093 491 I CA 1.098 62.178 61.300 -0.366 0.000 1.380 491 I CB -0.649 36.978 38.000 -0.622 0.000 1.067 491 I HN -0.201 nan 8.210 nan 0.000 0.413 492 V N 1.105 120.881 119.914 -0.231 0.000 2.343 492 V HA -0.279 3.842 4.120 0.001 0.000 0.247 492 V C 2.191 178.190 176.094 -0.158 0.000 1.051 492 V CA 1.805 63.956 62.300 -0.248 0.000 1.036 492 V CB -0.699 30.862 31.823 -0.437 0.000 0.654 492 V HN 0.400 nan 8.190 nan 0.000 0.451 493 K N 0.979 121.306 120.400 -0.121 0.000 2.515 493 K HA -0.093 4.227 4.320 0.001 0.000 0.196 493 K C 2.166 178.744 176.600 -0.037 0.000 1.038 493 K CA 1.253 57.497 56.287 -0.072 0.000 0.967 493 K CB -0.286 32.187 32.500 -0.045 0.000 0.780 493 K HN 0.675 nan 8.250 nan 0.000 0.483 494 S N 1.012 116.697 115.700 -0.024 0.000 2.419 494 S HA -0.089 4.382 4.470 0.001 0.000 0.233 494 S C 0.969 175.563 174.600 -0.010 0.000 1.016 494 S CA 0.466 58.681 58.200 0.025 0.000 0.974 494 S CB -0.470 62.774 63.200 0.073 0.000 0.786 494 S HN 0.177 nan 8.310 nan 0.000 0.492 495 I N 2.127 122.660 120.570 -0.062 0.000 2.363 495 I HA 0.270 4.441 4.170 0.001 0.000 0.292 495 I C 1.499 177.546 176.117 -0.117 0.000 1.075 495 I CA -0.246 60.982 61.300 -0.119 0.000 1.333 495 I CB 0.981 38.865 38.000 -0.193 0.000 1.415 495 I HN 0.213 nan 8.210 nan 0.000 0.502 496 A N 5.518 128.282 122.820 -0.095 0.000 1.930 496 A HA -0.165 4.156 4.320 0.001 0.000 0.217 496 A C 1.133 178.663 177.584 -0.089 0.000 1.175 496 A CA 1.035 53.032 52.037 -0.067 0.000 0.627 496 A CB -0.406 18.578 19.000 -0.028 0.000 0.815 496 A HN 0.818 nan 8.150 nan 0.000 0.443 497 N N 0.080 118.691 118.700 -0.149 0.000 2.419 497 N HA 0.236 4.977 4.740 0.001 0.000 0.264 497 N C -1.695 173.698 175.510 -0.196 0.000 1.031 497 N CA -1.808 51.156 53.050 -0.144 0.000 0.951 497 N CB 1.591 39.987 38.487 -0.152 0.000 1.101 497 N HN -0.011 nan 8.380 nan 0.000 0.488 498 P HA -0.172 nan 4.420 nan 0.000 0.218 498 P C 0.394 177.639 177.300 -0.092 0.000 1.148 498 P CA 1.346 64.390 63.100 -0.093 0.000 0.822 498 P CB 0.359 32.032 31.700 -0.045 0.000 0.784 499 E N 0.089 120.256 120.200 -0.055 0.000 2.153 499 E HA -0.092 4.259 4.350 0.001 0.000 0.194 499 E C 2.280 178.832 176.600 -0.080 0.000 0.988 499 E CA 1.438 57.861 56.400 0.039 0.000 0.811 499 E CB -0.781 29.059 29.700 0.234 0.000 0.746 499 E HN 0.225 nan 8.360 nan 0.000 0.466 500 A N 0.151 122.649 122.820 -0.537 0.000 1.929 500 A HA -0.103 4.218 4.320 0.001 0.000 0.216 500 A C 2.385 179.739 177.584 -0.383 0.000 1.176 500 A CA 0.999 52.468 52.037 -0.948 0.000 0.628 500 A CB -0.499 17.453 19.000 -1.746 0.000 0.816 500 A HN 0.141 nan 8.150 nan 0.000 0.444 501 V N 0.276 120.027 119.914 -0.272 0.000 2.332 501 V HA -0.298 3.823 4.120 0.001 0.000 0.248 501 V C 2.685 178.748 176.094 -0.052 0.000 1.055 501 V CA 2.040 64.254 62.300 -0.144 0.000 1.038 501 V CB -0.842 30.895 31.823 -0.143 0.000 0.651 501 V HN 0.526 nan 8.190 nan 0.000 0.450 502 Q N -0.154 119.625 119.800 -0.035 0.000 2.152 502 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 502 Q C 2.272 178.310 176.000 0.062 0.000 0.985 502 Q CA 1.661 57.478 55.803 0.023 0.000 0.863 502 Q CB -0.458 28.302 28.738 0.037 0.000 0.904 502 Q HN 0.694 nan 8.270 nan 0.000 0.422 503 Q N -0.188 119.651 119.800 0.064 0.000 2.297 503 Q HA -0.074 4.267 4.340 0.001 0.000 0.208 503 Q C 1.746 177.833 176.000 0.144 0.000 0.981 503 Q CA 0.629 56.487 55.803 0.092 0.000 0.876 503 Q CB 0.064 28.876 28.738 0.123 0.000 0.921 503 Q HN 0.380 nan 8.270 nan 0.000 0.446 504 L N 0.085 121.405 121.223 0.161 0.000 2.592 504 L HA 0.163 4.504 4.340 0.001 0.000 0.227 504 L C 0.445 177.417 176.870 0.171 0.000 1.127 504 L CA -0.090 54.891 54.840 0.235 0.000 0.884 504 L CB 0.270 42.444 42.059 0.193 0.000 1.065 504 L HN 0.091 nan 8.230 nan 0.000 0.457 505 I N 0.997 121.661 120.570 0.157 0.000 2.297 505 I HA 0.253 4.424 4.170 0.001 0.000 0.291 505 I C 0.699 176.882 176.117 0.109 0.000 1.033 505 I CA -0.370 60.981 61.300 0.084 0.000 1.253 505 I CB 1.249 39.299 38.000 0.084 0.000 1.396 505 I HN -0.040 nan 8.210 nan 0.000 0.476 506 A N 7.910 130.711 122.820 -0.031 0.000 2.425 506 A HA 0.379 4.700 4.320 0.001 0.000 0.249 506 A C -0.044 177.694 177.584 0.256 0.000 1.084 506 A CA -0.351 51.751 52.037 0.107 0.000 0.781 506 A CB 0.297 19.228 19.000 -0.116 0.000 1.019 506 A HN 0.569 nan 8.150 nan 0.000 0.490 507 K N 1.706 122.275 120.400 0.282 0.000 2.159 507 K HA 0.334 4.655 4.320 0.001 0.000 0.266 507 K C -0.560 176.136 176.600 0.160 0.000 0.975 507 K CA -0.859 55.566 56.287 0.230 0.000 0.865 507 K CB 1.812 34.387 32.500 0.125 0.000 1.087 507 K HN 0.610 nan 8.250 nan 0.000 0.446 508 L N 2.293 123.518 121.223 0.002 0.000 2.540 508 L HA -0.026 4.315 4.340 0.001 0.000 0.276 508 L C -0.168 176.579 176.870 -0.205 0.000 1.212 508 L CA 0.870 55.456 54.840 -0.424 0.000 0.893 508 L CB 0.030 41.920 42.059 -0.281 0.000 1.138 508 L HN 0.496 nan 8.230 nan 0.000 0.491 509 D N 5.020 125.275 120.400 -0.242 0.000 2.404 509 D HA 0.174 4.815 4.640 0.001 0.000 0.267 509 D C 0.834 177.075 176.300 -0.098 0.000 1.194 509 D CA -0.382 53.555 54.000 -0.104 0.000 0.910 509 D CB 0.683 41.460 40.800 -0.038 0.000 1.090 509 D HN 0.497 nan 8.370 nan 0.000 0.511 510 M N 1.138 120.686 119.600 -0.086 0.000 2.202 510 M HA -0.112 4.369 4.480 0.001 0.000 0.262 510 M C 1.320 177.594 176.300 -0.043 0.000 1.063 510 M CA 0.877 56.139 55.300 -0.065 0.000 1.097 510 M CB -0.724 31.846 32.600 -0.051 0.000 1.382 510 M HN 0.372 nan 8.290 nan 0.000 0.413 511 N N 0.510 119.189 118.700 -0.036 0.000 2.289 511 N HA -0.150 4.591 4.740 0.001 0.000 0.184 511 N C 1.187 176.680 175.510 -0.028 0.000 1.016 511 N CA 1.071 54.104 53.050 -0.028 0.000 0.872 511 N CB -0.381 38.092 38.487 -0.024 0.000 0.973 511 N HN 0.394 nan 8.380 nan 0.000 0.433 512 N N 0.242 118.925 118.700 -0.028 0.000 2.299 512 N HA 0.149 4.890 4.740 0.001 0.000 0.187 512 N C -0.146 175.357 175.510 -0.011 0.000 1.099 512 N CA -0.155 52.882 53.050 -0.021 0.000 0.867 512 N CB 0.284 38.762 38.487 -0.014 0.000 0.974 512 N HN 0.141 nan 8.380 nan 0.000 0.477 513 A N 0.185 122.994 122.820 -0.018 0.000 2.406 513 A HA 0.291 4.612 4.320 0.001 0.000 0.243 513 A C -0.154 177.428 177.584 -0.004 0.000 1.082 513 A CA -0.098 51.932 52.037 -0.010 0.000 0.786 513 A CB 0.123 19.108 19.000 -0.025 0.000 1.029 513 A HN 0.253 nan 8.150 nan 0.000 0.495 514 N N 1.518 120.220 118.700 0.004 0.000 2.501 514 N HA 0.401 5.142 4.740 0.001 0.000 0.245 514 N C -2.874 172.637 175.510 0.002 0.000 0.974 514 N CA -1.516 51.537 53.050 0.005 0.000 0.941 514 N CB 0.999 39.494 38.487 0.013 0.000 1.122 514 N HN 0.262 nan 8.380 nan 0.000 0.507 515 P HA -0.039 nan 4.420 nan 0.000 0.263 515 P C 0.384 177.683 177.300 -0.001 0.000 1.175 515 P CA 0.270 63.367 63.100 -0.004 0.000 0.761 515 P CB 0.379 32.075 31.700 -0.005 0.000 0.794 516 M N -0.247 119.352 119.600 -0.002 0.000 2.818 516 M HA -0.243 4.238 4.480 0.001 0.000 0.194 516 M C 0.316 176.618 176.300 0.002 0.000 0.586 516 M CA 1.378 56.678 55.300 -0.001 0.000 0.664 516 M CB -2.177 30.422 32.600 -0.001 0.000 2.418 516 M HN 0.514 nan 8.290 nan 0.000 0.517 517 D N -0.594 119.808 120.400 0.004 0.000 3.018 517 D HA 0.250 4.891 4.640 0.001 0.000 0.198 517 D C 0.086 176.393 176.300 0.012 0.000 1.474 517 D CA 1.543 55.548 54.000 0.008 0.000 1.429 517 D CB 0.717 41.523 40.800 0.011 0.000 1.289 517 D HN 0.581 nan 8.370 nan 0.000 0.310 518 C N 0.880 120.190 119.300 0.017 0.000 3.170 518 C HA 0.793 5.254 4.460 0.001 0.000 0.319 518 C C -0.046 174.959 174.990 0.025 0.000 1.260 518 C CA -1.260 57.774 59.018 0.027 0.000 1.374 518 C CB 0.286 28.052 27.740 0.043 0.000 1.739 518 C HN 0.340 nan 8.230 nan 0.000 0.479 519 L N 1.933 123.176 121.223 0.033 0.000 2.479 519 L HA 0.762 5.103 4.340 0.001 0.000 0.249 519 L C 0.693 177.589 176.870 0.043 0.000 1.178 519 L CA 0.059 54.904 54.840 0.010 0.000 0.811 519 L CB 1.005 43.062 42.059 -0.003 0.000 1.187 519 L HN 1.103 nan 8.230 nan 0.000 0.480 520 A N 0.340 123.143 122.820 -0.030 0.000 2.520 520 A HA 0.720 5.041 4.320 0.001 0.000 0.298 520 A C -1.914 175.586 177.584 -0.139 0.000 1.051 520 A CA -0.359 51.694 52.037 0.027 0.000 0.690 520 A CB 1.139 20.153 19.000 0.023 0.000 1.281 520 A HN 0.478 nan 8.150 nan 0.000 0.402 521 Y N 0.068 120.453 120.300 0.142 0.000 2.462 521 Y HA 0.717 5.267 4.550 0.001 0.000 0.346 521 Y C 0.245 176.228 175.900 0.139 0.000 0.976 521 Y CA -0.505 57.686 58.100 0.151 0.000 1.044 521 Y CB 2.287 40.869 38.460 0.203 0.000 1.230 521 Y HN 0.791 nan 8.280 nan 0.000 0.455 522 R N 2.635 123.292 120.500 0.261 0.000 2.387 522 R HA 0.585 4.926 4.340 0.001 0.000 0.314 522 R C -2.281 174.190 176.300 0.285 0.000 0.958 522 R CA -0.513 55.708 56.100 0.201 0.000 0.846 522 R CB 0.512 30.881 30.300 0.115 0.000 1.147 522 R HN 0.555 nan 8.270 nan 0.000 0.447 523 F N 4.262 124.260 119.950 0.079 0.000 2.828 523 F HA 0.407 4.934 4.527 0.001 0.000 0.355 523 F C -1.370 174.491 175.800 0.102 0.000 1.200 523 F CA -0.957 57.068 58.000 0.042 0.000 1.062 523 F CB 1.199 40.174 39.000 -0.042 0.000 1.351 523 F HN 0.563 nan 8.300 nan 0.000 0.504 524 D N 5.992 126.203 120.400 -0.316 0.000 2.225 524 D HA 0.532 5.173 4.640 0.001 0.000 0.249 524 D C -0.285 175.683 176.300 -0.553 0.000 1.052 524 D CA 0.200 54.036 54.000 -0.273 0.000 0.909 524 D CB 2.190 42.903 40.800 -0.145 0.000 1.186 524 D HN 0.422 nan 8.370 nan 0.000 0.431 525 I N 0.840 121.208 120.570 -0.336 0.000 2.545 525 I HA 0.275 4.445 4.170 0.001 0.000 0.292 525 I C -0.639 175.396 176.117 -0.137 0.000 1.040 525 I CA -1.017 60.097 61.300 -0.309 0.000 1.068 525 I CB 2.234 40.101 38.000 -0.222 0.000 1.251 525 I HN -0.089 nan 8.210 nan 0.000 0.424 526 V N 6.737 126.593 119.914 -0.096 0.000 2.384 526 V HA 0.460 4.581 4.120 0.001 0.000 0.287 526 V C 0.107 176.207 176.094 0.009 0.000 1.020 526 V CA -0.487 61.789 62.300 -0.039 0.000 0.850 526 V CB 1.383 33.179 31.823 -0.044 0.000 0.987 526 V HN 0.478 nan 8.190 nan 0.000 0.436 527 L N 3.928 125.167 121.223 0.028 0.000 2.365 527 L HA 0.625 4.966 4.340 0.001 0.000 0.267 527 L C 0.649 177.565 176.870 0.077 0.000 1.033 527 L CA -1.063 53.817 54.840 0.066 0.000 0.802 527 L CB 1.084 43.187 42.059 0.074 0.000 1.267 527 L HN 0.515 nan 8.230 nan 0.000 0.457 528 R N 0.292 120.858 120.500 0.110 0.000 2.640 528 R HA 0.118 4.458 4.340 0.001 0.000 0.270 528 R C 0.269 176.685 176.300 0.194 0.000 1.024 528 R CA 0.001 56.184 56.100 0.137 0.000 1.085 528 R CB 0.047 30.457 30.300 0.184 0.000 0.963 528 R HN 0.805 nan 8.270 nan 0.000 0.426 529 G N 1.623 110.460 108.800 0.062 0.000 2.398 529 G HA2 0.005 3.966 3.960 0.001 0.000 0.246 529 G HA3 0.005 3.966 3.960 0.001 0.000 0.246 529 G C -0.652 174.404 174.900 0.260 0.000 1.289 529 G CA -0.336 44.798 45.100 0.055 0.000 0.869 529 G HN 0.556 nan 8.290 nan 0.000 0.543 530 Q N 1.010 120.966 119.800 0.260 0.000 2.307 530 Q HA 0.562 4.903 4.340 0.001 0.000 0.262 530 Q C 0.057 175.973 176.000 -0.141 0.000 0.961 530 Q CA -0.896 54.793 55.803 -0.191 0.000 0.882 530 Q CB 1.064 29.685 28.738 -0.194 0.000 1.264 530 Q HN 0.769 nan 8.270 nan 0.000 0.446 531 R N 0.145 120.478 120.500 -0.279 0.000 2.808 531 R HA 0.739 5.080 4.340 0.001 0.000 0.272 531 R C -1.114 175.015 176.300 -0.285 0.000 0.995 531 R CA -0.893 55.035 56.100 -0.286 0.000 0.917 531 R CB 0.715 30.880 30.300 -0.225 0.000 1.217 531 R HN 0.402 nan 8.270 nan 0.000 0.471 532 K N 0.508 120.762 120.400 -0.242 0.000 2.202 532 K HA 0.272 4.593 4.320 0.001 0.000 0.264 532 K C 0.319 176.764 176.600 -0.259 0.000 1.010 532 K CA 0.048 56.213 56.287 -0.203 0.000 0.940 532 K CB 0.183 32.594 32.500 -0.148 0.000 0.983 532 K HN 0.783 nan 8.250 nan 0.000 0.475 533 T N -0.471 113.955 114.554 -0.213 0.000 2.899 533 T HA 0.520 4.871 4.350 0.001 0.000 0.295 533 T C 0.014 174.592 174.700 -0.204 0.000 1.033 533 T CA 0.034 61.991 62.100 -0.239 0.000 1.084 533 T CB 0.203 68.997 68.868 -0.124 0.000 0.979 533 T HN 1.040 nan 8.240 nan 0.000 0.532 534 H N -1.048 118.011 119.070 -0.018 0.000 2.996 534 H HA 0.479 5.036 4.556 0.001 0.000 0.368 534 H C -0.368 175.016 175.328 0.092 0.000 1.185 534 H CA -2.469 53.548 56.048 -0.051 0.000 1.160 534 H CB -0.182 29.593 29.762 0.021 0.000 1.820 534 H HN 0.581 nan 8.280 nan 0.000 0.547 535 F N -0.685 119.364 119.950 0.164 0.000 3.021 535 F HA -0.279 4.249 4.527 0.001 0.000 0.256 535 F C 0.737 176.584 175.800 0.080 0.000 0.976 535 F CA 1.209 59.261 58.000 0.086 0.000 0.861 535 F CB -1.575 37.453 39.000 0.047 0.000 0.778 535 F HN 0.686 nan 8.300 nan 0.000 0.765 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.465 56.400 0.108 0.000 0.976 536 E CB 0.000 29.731 29.700 0.052 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440