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 3pcm_1_N 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 0.000 177.301 177.300 0.002 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N -0.458 122.363 122.820 0.002 0.000 2.366 302 A HA 0.606 4.927 4.320 0.002 0.000 0.250 302 A C 0.288 177.879 177.584 0.011 0.000 1.099 302 A CA 0.992 53.034 52.037 0.008 0.000 0.794 302 A CB -0.343 18.662 19.000 0.008 0.000 1.056 302 A HN 1.054 nan 8.150 nan 0.000 0.499 303 Q N -0.351 119.460 119.800 0.017 0.000 2.416 303 Q HA 0.505 4.846 4.340 0.002 0.000 0.281 303 Q C -1.125 174.889 176.000 0.023 0.000 1.067 303 Q CA -0.237 55.575 55.803 0.015 0.000 0.809 303 Q CB 1.127 29.869 28.738 0.006 0.000 1.418 303 Q HN 0.852 nan 8.270 nan 0.000 0.411 304 D N 0.528 120.940 120.400 0.020 0.000 2.455 304 D HA 0.151 4.793 4.640 0.002 0.000 0.234 304 D C 0.485 176.786 176.300 0.001 0.000 1.224 304 D CA 0.565 54.578 54.000 0.022 0.000 0.999 304 D CB 0.183 40.996 40.800 0.023 0.000 1.072 304 D HN 0.619 nan 8.370 nan 0.000 0.514 305 N N 0.105 118.800 118.700 -0.007 0.000 2.516 305 N HA 0.041 4.783 4.740 0.002 0.000 0.197 305 N C 0.003 175.462 175.510 -0.084 0.000 1.064 305 N CA -0.213 52.812 53.050 -0.041 0.000 0.866 305 N CB 0.348 38.812 38.487 -0.038 0.000 1.255 305 N HN -0.003 nan 8.380 nan 0.000 0.447 306 S N 0.050 115.694 115.700 -0.093 0.000 2.687 306 S HA 0.575 5.047 4.470 0.002 0.000 0.283 306 S C -0.378 174.096 174.600 -0.209 0.000 1.170 306 S CA -0.739 57.320 58.200 -0.235 0.000 1.008 306 S CB 1.317 64.278 63.200 -0.398 0.000 1.026 306 S HN 0.109 nan 8.310 nan 0.000 0.541 307 R N 0.334 120.619 120.500 -0.357 0.000 2.744 307 R HA 0.574 4.915 4.340 0.002 0.000 0.279 307 R C -1.722 174.338 176.300 -0.399 0.000 0.977 307 R CA -0.602 55.379 56.100 -0.199 0.000 0.906 307 R CB 0.974 31.193 30.300 -0.136 0.000 1.197 307 R HN 0.545 nan 8.270 nan 0.000 0.463 308 F N 0.143 120.110 119.950 0.027 0.000 2.508 308 F HA 0.386 4.914 4.527 0.002 0.000 0.325 308 F C 0.543 176.368 175.800 0.043 0.000 1.090 308 F CA -1.100 56.928 58.000 0.046 0.000 0.945 308 F CB 1.501 40.525 39.000 0.041 0.000 1.156 308 F HN 0.001 nan 8.300 nan 0.000 0.463 309 V N 4.687 124.721 119.914 0.201 0.000 2.617 309 V HA -0.073 4.048 4.120 0.002 0.000 0.304 309 V C 0.556 176.713 176.094 0.105 0.000 1.040 309 V CA -0.277 62.083 62.300 0.101 0.000 1.149 309 V CB -0.369 31.458 31.823 0.007 0.000 0.914 309 V HN 0.334 nan 8.190 nan 0.000 0.487 310 I N 5.486 126.103 120.570 0.078 0.000 2.775 310 I HA 0.052 4.224 4.170 0.002 0.000 0.290 310 I C 1.171 177.330 176.117 0.071 0.000 1.203 310 I CA 0.395 61.739 61.300 0.074 0.000 1.433 310 I CB -0.370 37.666 38.000 0.059 0.000 1.354 310 I HN 0.632 nan 8.210 nan 0.000 0.579 311 R N 3.543 124.096 120.500 0.088 0.000 2.590 311 R HA 0.007 4.349 4.340 0.002 0.000 0.274 311 R C -0.080 176.304 176.300 0.139 0.000 1.061 311 R CA -0.277 55.902 56.100 0.131 0.000 1.081 311 R CB 0.360 30.737 30.300 0.128 0.000 0.984 311 R HN 0.466 nan 8.270 nan 0.000 0.448 312 D N 2.392 122.904 120.400 0.186 0.000 2.456 312 D HA 0.072 4.714 4.640 0.002 0.000 0.219 312 D C 0.425 176.905 176.300 0.299 0.000 1.126 312 D CA -0.188 53.915 54.000 0.172 0.000 0.890 312 D CB 0.549 41.401 40.800 0.087 0.000 1.025 312 D HN 0.338 nan 8.370 nan 0.000 0.511 313 R N 2.343 122.976 120.500 0.221 0.000 2.339 313 R HA 0.075 4.417 4.340 0.002 0.000 0.199 313 R C 0.927 177.341 176.300 0.190 0.000 1.018 313 R CA 0.185 56.411 56.100 0.211 0.000 1.036 313 R CB 0.298 30.673 30.300 0.126 0.000 0.899 313 R HN 0.317 nan 8.270 nan 0.000 0.473 314 N N -0.660 118.156 118.700 0.194 0.000 2.282 314 N HA -0.075 4.667 4.740 0.002 0.000 0.185 314 N C 0.787 176.420 175.510 0.205 0.000 1.099 314 N CA 0.351 53.500 53.050 0.164 0.000 0.878 314 N CB 0.298 38.862 38.487 0.129 0.000 0.993 314 N HN 0.395 nan 8.380 nan 0.000 0.481 315 W N 1.506 122.815 121.300 0.015 0.000 2.526 315 W HA 0.037 4.697 4.660 0.000 0.000 0.294 315 W C 0.475 176.947 176.519 -0.079 0.000 1.181 315 W CA 0.571 57.879 57.345 -0.062 0.000 1.373 315 W CB -0.103 29.271 29.460 -0.143 0.000 1.112 315 W HN -0.024 nan 8.180 nan 0.000 0.545 316 H N 1.449 120.615 119.070 0.159 0.000 2.671 316 H HA 0.092 4.650 4.556 0.003 0.000 0.372 316 H C -1.746 173.586 175.328 0.007 0.000 1.227 316 H CA -0.742 55.339 56.048 0.055 0.000 1.426 316 H CB -0.098 29.732 29.762 0.113 0.000 1.480 316 H HN -0.126 nan 8.280 nan 0.000 0.611 317 P HA 0.009 nan 4.420 nan 0.000 0.269 317 P C 0.145 177.509 177.300 0.106 0.000 1.209 317 P CA -0.245 62.908 63.100 0.088 0.000 0.776 317 P CB 1.053 32.807 31.700 0.089 0.000 0.876 318 K N 1.115 121.564 120.400 0.081 0.000 2.102 318 K HA 0.347 4.669 4.320 0.002 0.000 0.244 318 K C 1.491 178.135 176.600 0.073 0.000 1.021 318 K CA -0.415 55.916 56.287 0.073 0.000 0.913 318 K CB 0.389 32.924 32.500 0.059 0.000 1.062 318 K HN 0.427 nan 8.250 nan 0.000 0.485 319 A N 1.049 123.904 122.820 0.057 0.000 1.855 319 A HA -0.090 4.232 4.320 0.002 0.000 0.215 319 A C 0.743 178.352 177.584 0.043 0.000 1.191 319 A CA 1.032 53.098 52.037 0.047 0.000 0.613 319 A CB -0.213 18.805 19.000 0.030 0.000 0.829 319 A HN 0.407 nan 8.150 nan 0.000 0.442 320 L N 1.936 123.181 121.223 0.036 0.000 2.259 320 L HA 0.460 4.801 4.340 0.002 0.000 0.288 320 L C -0.212 176.686 176.870 0.045 0.000 1.051 320 L CA 0.657 55.513 54.840 0.028 0.000 0.824 320 L CB 0.765 42.834 42.059 0.017 0.000 1.206 320 L HN 0.259 nan 8.230 nan 0.000 0.429 321 T N 2.694 117.286 114.554 0.063 0.000 3.133 321 T HA 0.397 4.749 4.350 0.002 0.000 0.368 321 T C -2.026 172.732 174.700 0.098 0.000 1.190 321 T CA -1.457 60.697 62.100 0.091 0.000 1.282 321 T CB 0.991 69.941 68.868 0.136 0.000 1.042 321 T HN 0.362 nan 8.240 nan 0.000 0.536 322 P HA -0.138 nan 4.420 nan 0.000 0.217 322 P C 1.107 178.444 177.300 0.061 0.000 1.148 322 P CA 1.109 64.234 63.100 0.041 0.000 0.834 322 P CB 0.133 31.845 31.700 0.020 0.000 0.783 323 D N -2.359 118.092 120.400 0.084 0.000 2.218 323 D HA -0.155 4.486 4.640 0.002 0.000 0.204 323 D C 0.492 176.892 176.300 0.167 0.000 0.976 323 D CA 0.940 54.994 54.000 0.089 0.000 0.853 323 D CB -0.512 40.333 40.800 0.074 0.000 0.939 323 D HN 0.238 nan 8.370 nan 0.000 0.481 324 Y N 2.279 122.616 120.300 0.062 0.000 2.751 324 Y HA 0.181 4.733 4.550 0.003 0.000 0.333 324 Y C 1.065 177.014 175.900 0.081 0.000 1.122 324 Y CA -1.184 56.993 58.100 0.127 0.000 1.367 324 Y CB -0.320 38.236 38.460 0.161 0.000 1.242 324 Y HN -0.250 nan 8.280 nan 0.000 0.505 325 K N 1.290 121.741 120.400 0.085 0.000 2.052 325 K HA -0.235 4.087 4.320 0.002 0.000 0.215 325 K C 1.628 178.137 176.600 -0.152 0.000 1.053 325 K CA 2.487 58.748 56.287 -0.044 0.000 0.934 325 K CB -0.264 32.211 32.500 -0.041 0.000 0.717 325 K HN 0.526 nan 8.250 nan 0.000 0.450 326 T N 0.995 115.394 114.554 -0.258 0.000 2.849 326 T HA -0.151 4.200 4.350 0.002 0.000 0.270 326 T C 2.062 176.552 174.700 -0.350 0.000 1.066 326 T CA 1.655 63.579 62.100 -0.294 0.000 1.130 326 T CB -0.329 68.395 68.868 -0.240 0.000 0.864 326 T HN 0.458 nan 8.240 nan 0.000 0.481 327 S N 1.051 116.457 115.700 -0.490 0.000 2.447 327 S HA -0.009 4.462 4.470 0.002 0.000 0.233 327 S C 1.972 176.495 174.600 -0.129 0.000 1.006 327 S CA 0.431 58.465 58.200 -0.278 0.000 0.957 327 S CB -0.725 62.356 63.200 -0.197 0.000 0.773 327 S HN 0.509 nan 8.310 nan 0.000 0.507 328 I N 2.178 122.682 120.570 -0.109 0.000 2.091 328 I HA -0.205 3.966 4.170 0.002 0.000 0.239 328 I C 2.954 179.041 176.117 -0.050 0.000 1.061 328 I CA 1.654 62.919 61.300 -0.059 0.000 1.317 328 I CB -0.532 37.439 38.000 -0.049 0.000 1.031 328 I HN 0.475 nan 8.210 nan 0.000 0.401 329 A N -0.030 122.755 122.820 -0.058 0.000 2.178 329 A HA 0.052 4.373 4.320 0.002 0.000 0.211 329 A C 1.823 179.381 177.584 -0.043 0.000 1.157 329 A CA 0.446 52.456 52.037 -0.044 0.000 0.780 329 A CB -0.210 18.766 19.000 -0.039 0.000 0.828 329 A HN 0.340 nan 8.150 nan 0.000 0.476 330 R N 0.596 121.061 120.500 -0.058 0.000 2.694 330 R HA 0.177 4.518 4.340 0.002 0.000 0.334 330 R C -0.592 175.689 176.300 -0.033 0.000 1.143 330 R CA 0.400 56.472 56.100 -0.046 0.000 1.073 330 R CB 0.303 30.569 30.300 -0.058 0.000 1.366 330 R HN 0.469 nan 8.270 nan 0.000 0.577 331 S N 0.079 115.763 115.700 -0.026 0.000 2.532 331 S HA 0.573 5.045 4.470 0.002 0.000 0.299 331 S C -2.469 172.128 174.600 -0.006 0.000 1.105 331 S CA -1.641 56.552 58.200 -0.011 0.000 1.018 331 S CB 2.224 65.419 63.200 -0.009 0.000 1.021 331 S HN -0.085 nan 8.310 nan 0.000 0.483 332 P HA 0.377 nan 4.420 nan 0.000 0.272 332 P C 0.082 177.385 177.300 0.004 0.000 1.230 332 P CA -0.573 62.528 63.100 0.002 0.000 0.788 332 P CB 0.607 32.311 31.700 0.005 0.000 0.949 333 R N -0.532 119.970 120.500 0.003 0.000 2.279 333 R HA 0.154 4.496 4.340 0.002 0.000 0.195 333 R C 0.599 176.903 176.300 0.007 0.000 0.905 333 R CA 0.346 56.448 56.100 0.005 0.000 1.044 333 R CB 0.149 30.451 30.300 0.002 0.000 1.056 333 R HN 0.553 nan 8.270 nan 0.000 0.535 334 Q N 0.590 120.394 119.800 0.007 0.000 2.260 334 Q HA 0.436 4.778 4.340 0.002 0.000 0.242 334 Q C -0.295 175.712 176.000 0.011 0.000 0.932 334 Q CA -0.313 55.495 55.803 0.008 0.000 0.891 334 Q CB 1.508 30.250 28.738 0.007 0.000 1.222 334 Q HN 0.070 nan 8.270 nan 0.000 0.453 335 A N 2.391 125.219 122.820 0.013 0.000 2.445 335 A HA 0.287 4.609 4.320 0.002 0.000 0.242 335 A C 0.126 177.719 177.584 0.015 0.000 1.075 335 A CA -0.364 51.682 52.037 0.016 0.000 0.777 335 A CB 0.081 19.090 19.000 0.017 0.000 1.013 335 A HN 0.692 nan 8.150 nan 0.000 0.493 336 L N 1.498 122.731 121.223 0.017 0.000 2.461 336 L HA 0.184 4.525 4.340 0.002 0.000 0.272 336 L C -0.184 176.696 176.870 0.016 0.000 1.197 336 L CA -0.386 54.463 54.840 0.015 0.000 0.836 336 L CB 0.529 42.598 42.059 0.017 0.000 1.105 336 L HN 0.402 nan 8.230 nan 0.000 0.477 337 V N 2.070 121.993 119.914 0.015 0.000 2.364 337 V HA 0.136 4.257 4.120 0.002 0.000 0.272 337 V C 0.351 176.456 176.094 0.018 0.000 1.036 337 V CA -0.336 61.974 62.300 0.016 0.000 0.880 337 V CB 1.284 33.115 31.823 0.014 0.000 0.991 337 V HN 0.778 nan 8.190 nan 0.000 0.460 338 S N 6.518 122.231 115.700 0.021 0.000 2.531 338 S HA 0.577 5.049 4.470 0.002 0.000 0.279 338 S C -0.096 174.518 174.600 0.024 0.000 1.305 338 S CA -0.223 57.992 58.200 0.024 0.000 1.058 338 S CB 0.230 63.446 63.200 0.027 0.000 0.899 338 S HN 0.675 nan 8.310 nan 0.000 0.493 339 I N 0.772 121.358 120.570 0.026 0.000 2.730 339 I HA 0.683 4.855 4.170 0.002 0.000 0.298 339 I C -2.489 173.647 176.117 0.033 0.000 1.089 339 I CA -2.607 58.709 61.300 0.026 0.000 1.041 339 I CB 1.462 39.475 38.000 0.023 0.000 1.235 339 I HN 0.337 nan 8.210 nan 0.000 0.423 340 P HA 0.222 nan 4.420 nan 0.000 0.272 340 P C -1.176 176.151 177.300 0.044 0.000 1.230 340 P CA -0.199 62.924 63.100 0.039 0.000 0.788 340 P CB 0.663 32.384 31.700 0.035 0.000 0.949 341 Q N 0.470 120.303 119.800 0.056 0.000 2.314 341 Q HA 0.413 4.754 4.340 0.002 0.000 0.258 341 Q C 0.387 176.422 176.000 0.057 0.000 0.954 341 Q CA -0.107 55.738 55.803 0.070 0.000 0.890 341 Q CB 0.837 29.642 28.738 0.110 0.000 1.210 341 Q HN 0.629 nan 8.270 nan 0.000 0.410 342 S N 0.969 116.702 115.700 0.055 0.000 2.732 342 S HA 0.383 4.854 4.470 0.002 0.000 0.293 342 S C 0.584 175.214 174.600 0.050 0.000 1.159 342 S CA -0.892 57.334 58.200 0.044 0.000 0.847 342 S CB 0.536 63.755 63.200 0.032 0.000 1.169 342 S HN 0.752 nan 8.310 nan 0.000 0.501 343 I N 1.317 121.911 120.570 0.040 0.000 2.335 343 I HA -0.165 4.006 4.170 0.002 0.000 0.251 343 I C 2.120 178.257 176.117 0.035 0.000 1.129 343 I CA 1.663 62.986 61.300 0.039 0.000 1.402 343 I CB -0.344 37.671 38.000 0.026 0.000 1.069 343 I HN 0.735 nan 8.210 nan 0.000 0.424 344 S N 0.414 116.130 115.700 0.027 0.000 2.368 344 S HA -0.201 4.270 4.470 0.002 0.000 0.225 344 S C 1.700 176.309 174.600 0.015 0.000 1.030 344 S CA 1.800 60.011 58.200 0.018 0.000 0.999 344 S CB -0.191 63.017 63.200 0.015 0.000 0.844 344 S HN 0.538 nan 8.310 nan 0.000 0.459 345 E N 0.107 120.322 120.200 0.025 0.000 2.340 345 E HA 0.025 4.376 4.350 0.002 0.000 0.194 345 E C 2.057 178.666 176.600 0.014 0.000 0.996 345 E CA 1.003 57.411 56.400 0.013 0.000 0.869 345 E CB -0.133 29.583 29.700 0.027 0.000 0.835 345 E HN 0.613 nan 8.360 nan 0.000 0.493 346 T N -1.865 112.742 114.554 0.088 0.000 3.107 346 T HA 0.077 4.429 4.350 0.002 0.000 0.249 346 T C 0.841 175.647 174.700 0.177 0.000 1.096 346 T CA 0.269 62.499 62.100 0.217 0.000 1.012 346 T CB -0.319 68.716 68.868 0.278 0.000 0.977 346 T HN 0.118 nan 8.240 nan 0.000 0.527 347 T N -1.913 112.682 114.554 0.069 0.000 2.940 347 T HA 0.811 5.163 4.350 0.002 0.000 0.288 347 T C -0.006 174.693 174.700 -0.002 0.000 1.045 347 T CA -0.503 61.624 62.100 0.045 0.000 1.018 347 T CB 1.920 70.807 68.868 0.031 0.000 1.151 347 T HN 0.536 nan 8.240 nan 0.000 0.529 348 G N 0.366 109.159 108.800 -0.012 0.000 2.506 348 G HA2 0.634 4.596 3.960 0.002 0.000 0.292 348 G HA3 0.634 4.596 3.960 0.002 0.000 0.292 348 G C -3.163 171.692 174.900 -0.076 0.000 1.425 348 G CA -1.099 43.982 45.100 -0.030 0.000 0.788 348 G HN 0.794 nan 8.290 nan 0.000 0.490 349 P HA 0.266 nan 4.420 nan 0.000 0.274 349 P C -1.068 175.938 177.300 -0.491 0.000 1.231 349 P CA -0.510 62.370 63.100 -0.365 0.000 0.790 349 P CB 1.286 32.677 31.700 -0.515 0.000 0.951 350 N N 1.619 120.010 118.700 -0.516 0.000 2.417 350 N HA 0.189 4.931 4.740 0.002 0.000 0.274 350 N C -0.607 174.619 175.510 -0.474 0.000 0.987 350 N CA -0.425 52.416 53.050 -0.347 0.000 0.912 350 N CB 0.511 38.904 38.487 -0.157 0.000 1.177 350 N HN 0.159 nan 8.380 nan 0.000 0.490 351 F N 1.414 121.389 119.950 0.041 0.000 2.660 351 F HA 0.226 4.755 4.527 0.002 0.000 0.302 351 F C 2.121 177.971 175.800 0.085 0.000 1.103 351 F CA -0.277 57.764 58.000 0.068 0.000 1.340 351 F CB 0.186 39.263 39.000 0.129 0.000 1.048 351 F HN 0.421 nan 8.300 nan 0.000 0.551 352 S N -0.431 115.295 115.700 0.044 0.000 2.374 352 S HA -0.265 4.207 4.470 0.002 0.000 0.227 352 S C 1.400 175.924 174.600 -0.127 0.000 1.037 352 S CA 1.777 59.917 58.200 -0.099 0.000 1.024 352 S CB -0.499 62.483 63.200 -0.363 0.000 0.861 352 S HN 0.582 nan 8.310 nan 0.000 0.456 353 H N -0.514 118.633 119.070 0.127 0.000 2.539 353 H HA 0.339 4.897 4.556 0.003 0.000 0.267 353 H C 0.095 175.460 175.328 0.062 0.000 0.982 353 H CA -0.537 55.564 56.048 0.088 0.000 1.146 353 H CB 0.032 29.818 29.762 0.040 0.000 1.382 353 H HN 0.163 nan 8.280 nan 0.000 0.577 354 L N 1.565 122.856 121.223 0.113 0.000 2.453 354 L HA 0.192 4.533 4.340 0.002 0.000 0.272 354 L C 0.963 177.703 176.870 -0.217 0.000 1.182 354 L CA 0.020 54.789 54.840 -0.117 0.000 0.858 354 L CB 0.631 42.524 42.059 -0.277 0.000 1.120 354 L HN 0.190 nan 8.230 nan 0.000 0.474 355 G N 5.041 113.736 108.800 -0.175 0.000 2.508 355 G HA2 0.236 4.197 3.960 0.002 0.000 0.301 355 G HA3 0.236 4.197 3.960 0.002 0.000 0.301 355 G C -0.585 174.231 174.900 -0.140 0.000 0.965 355 G CA -0.359 44.695 45.100 -0.077 0.000 1.339 355 G HN 0.413 nan 8.290 nan 0.000 0.455 356 F N 1.768 121.746 119.950 0.046 0.000 2.410 356 F HA 0.451 4.979 4.527 0.003 0.000 0.348 356 F C 1.304 177.124 175.800 0.033 0.000 1.106 356 F CA -0.302 57.724 58.000 0.043 0.000 1.163 356 F CB 1.502 40.527 39.000 0.041 0.000 1.129 356 F HN 0.482 nan 8.300 nan 0.000 0.516 357 G N 1.162 110.092 108.800 0.217 0.000 2.569 357 G HA2 0.366 4.327 3.960 0.002 0.000 0.249 357 G HA3 0.366 4.327 3.960 0.002 0.000 0.249 357 G C 0.816 175.790 174.900 0.123 0.000 1.216 357 G CA -0.125 45.047 45.100 0.119 0.000 0.845 357 G HN 0.916 nan 8.290 nan 0.000 0.568 358 A N 0.401 123.214 122.820 -0.010 0.000 1.940 358 A HA -0.093 4.229 4.320 0.002 0.000 0.219 358 A C 1.554 179.165 177.584 0.045 0.000 1.176 358 A CA 1.411 53.394 52.037 -0.091 0.000 0.631 358 A CB -0.340 18.456 19.000 -0.341 0.000 0.814 358 A HN 0.635 nan 8.150 nan 0.000 0.446 359 H N -0.742 118.445 119.070 0.195 0.000 2.469 359 H HA 0.183 4.740 4.556 0.002 0.000 0.286 359 H C 0.201 175.648 175.328 0.199 0.000 1.106 359 H CA -0.293 55.854 56.048 0.165 0.000 1.055 359 H CB -0.029 29.779 29.762 0.075 0.000 1.618 359 H HN 0.405 nan 8.280 nan 0.000 0.559 360 D N 0.136 120.783 120.400 0.411 0.000 2.182 360 D HA -0.144 4.498 4.640 0.002 0.000 0.201 360 D C 1.776 178.325 176.300 0.414 0.000 0.986 360 D CA 1.315 55.536 54.000 0.368 0.000 0.847 360 D CB -0.054 40.980 40.800 0.390 0.000 0.942 360 D HN 0.765 nan 8.370 nan 0.000 0.467 361 H N -2.453 116.776 119.070 0.265 0.000 2.551 361 H HA 0.259 4.816 4.556 0.002 0.000 0.271 361 H C -0.312 175.226 175.328 0.350 0.000 0.984 361 H CA -0.315 55.942 56.048 0.347 0.000 1.164 361 H CB 0.349 30.132 29.762 0.035 0.000 1.437 361 H HN -0.212 nan 8.280 nan 0.000 0.550 362 D N 1.072 121.334 120.400 -0.231 0.000 2.438 362 D HA 0.089 4.730 4.640 0.002 0.000 0.257 362 D C 0.473 176.767 176.300 -0.011 0.000 1.148 362 D CA -0.564 53.316 54.000 -0.199 0.000 0.902 362 D CB 0.896 41.477 40.800 -0.366 0.000 1.062 362 D HN 0.213 nan 8.370 nan 0.000 0.518 363 L N 2.806 124.068 121.223 0.065 0.000 2.450 363 L HA -0.069 4.273 4.340 0.002 0.000 0.224 363 L C 1.994 178.943 176.870 0.132 0.000 1.149 363 L CA 0.647 55.531 54.840 0.074 0.000 0.816 363 L CB -0.227 41.901 42.059 0.114 0.000 0.932 363 L HN 0.426 nan 8.230 nan 0.000 0.449 364 L N -1.498 119.783 121.223 0.097 0.000 2.313 364 L HA -0.021 4.321 4.340 0.002 0.000 0.214 364 L C 1.695 178.587 176.870 0.038 0.000 1.119 364 L CA 1.583 56.477 54.840 0.090 0.000 0.809 364 L CB -0.113 41.973 42.059 0.045 0.000 0.933 364 L HN 0.213 nan 8.230 nan 0.000 0.449 365 L N -1.479 119.724 121.223 -0.033 0.000 2.993 365 L HA 0.180 4.521 4.340 0.002 0.000 0.264 365 L C 1.377 178.259 176.870 0.020 0.000 1.154 365 L CA 0.055 54.846 54.840 -0.082 0.000 0.972 365 L CB -0.176 41.650 42.059 -0.390 0.000 1.373 365 L HN 0.205 nan 8.230 nan 0.000 0.564 366 N N 0.561 119.306 118.700 0.073 0.000 2.521 366 N HA -0.098 4.643 4.740 0.002 0.000 0.188 366 N C 0.313 175.909 175.510 0.143 0.000 1.146 366 N CA 0.305 53.439 53.050 0.139 0.000 0.893 366 N CB -0.049 38.527 38.487 0.149 0.000 0.975 366 N HN 0.225 nan 8.380 nan 0.000 0.451 372 L N 1.875 123.130 121.223 0.053 0.000 2.325 372 L HA 0.753 5.094 4.340 0.002 0.000 0.278 372 L C -1.990 174.916 176.870 0.059 0.000 1.023 372 L CA -2.250 52.622 54.840 0.053 0.000 0.811 372 L CB 1.679 43.755 42.059 0.029 0.000 1.249 372 L HN 0.327 nan 8.230 nan 0.000 0.431 373 P HA 0.273 nan 4.420 nan 0.000 0.274 373 P C -0.647 176.638 177.300 -0.026 0.000 1.231 373 P CA -0.086 63.042 63.100 0.047 0.000 0.790 373 P CB 0.522 32.268 31.700 0.076 0.000 0.951 374 I N 1.323 121.859 120.570 -0.058 0.000 2.428 374 I HA 0.603 4.775 4.170 0.002 0.000 0.289 374 I C 1.000 177.038 176.117 -0.131 0.000 1.019 374 I CA 0.833 62.090 61.300 -0.073 0.000 1.351 374 I CB 0.601 38.568 38.000 -0.057 0.000 1.412 374 I HN 0.604 nan 8.210 nan 0.000 0.513 375 G N 4.390 113.120 108.800 -0.116 0.000 2.351 375 G HA2 -0.022 3.940 3.960 0.002 0.000 0.353 375 G HA3 -0.022 3.940 3.960 0.002 0.000 0.353 375 G C -1.261 173.571 174.900 -0.114 0.000 1.358 375 G CA -1.011 44.000 45.100 -0.148 0.000 0.995 375 G HN 0.533 nan 8.290 nan 0.000 0.611 376 E N 0.912 121.039 120.200 -0.121 0.000 2.238 376 E HA 0.216 4.567 4.350 0.002 0.000 0.264 376 E C 0.505 177.069 176.600 -0.060 0.000 1.136 376 E CA 0.005 56.356 56.400 -0.082 0.000 0.929 376 E CB 0.451 30.094 29.700 -0.094 0.000 1.010 376 E HN 0.359 nan 8.360 nan 0.000 0.440 377 R N 3.407 123.891 120.500 -0.026 0.000 2.449 377 R HA 0.235 4.576 4.340 0.002 0.000 0.296 377 R C 0.338 176.665 176.300 0.045 0.000 1.047 377 R CA 0.270 56.372 56.100 0.004 0.000 1.018 377 R CB -0.078 30.228 30.300 0.010 0.000 0.962 377 R HN 0.525 nan 8.270 nan 0.000 0.428 378 I N -0.892 119.725 120.570 0.078 0.000 2.894 378 I HA 0.532 4.704 4.170 0.002 0.000 0.302 378 I C -0.840 175.382 176.117 0.176 0.000 1.188 378 I CA -1.244 60.149 61.300 0.155 0.000 1.014 378 I CB 2.057 40.207 38.000 0.251 0.000 1.242 378 I HN 0.408 nan 8.210 nan 0.000 0.430 379 I N 4.279 124.970 120.570 0.202 0.000 2.412 379 I HA 0.474 4.645 4.170 0.002 0.000 0.296 379 I C -0.752 175.537 176.117 0.286 0.000 0.987 379 I CA -1.053 60.370 61.300 0.206 0.000 1.180 379 I CB 2.127 40.208 38.000 0.135 0.000 1.340 379 I HN 0.330 nan 8.210 nan 0.000 0.455 380 V N 6.136 126.258 119.914 0.347 0.000 2.378 380 V HA 0.767 4.888 4.120 0.002 0.000 0.288 380 V C 0.011 176.312 176.094 0.345 0.000 1.016 380 V CA -0.240 62.312 62.300 0.421 0.000 0.840 380 V CB 1.220 33.358 31.823 0.524 0.000 0.994 380 V HN 0.852 nan 8.190 nan 0.000 0.431 381 A N 3.723 126.631 122.820 0.147 0.000 2.532 381 A HA 1.089 5.411 4.320 0.002 0.000 0.290 381 A C -0.033 177.377 177.584 -0.289 0.000 1.143 381 A CA -0.114 51.790 52.037 -0.223 0.000 0.728 381 A CB 2.221 21.158 19.000 -0.106 0.000 1.317 381 A HN 1.533 nan 8.150 nan 0.000 0.414 382 G N -0.567 107.888 108.800 -0.576 0.000 2.317 382 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 382 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 382 G C -1.537 173.263 174.900 -0.166 0.000 1.287 382 G CA -0.613 44.371 45.100 -0.193 0.000 0.850 382 G HN 0.790 nan 8.290 nan 0.000 0.515 383 R N -1.118 119.338 120.500 -0.074 0.000 2.854 383 R HA 0.715 5.056 4.340 0.002 0.000 0.271 383 R C -1.282 174.983 176.300 -0.058 0.000 0.994 383 R CA -0.675 55.279 56.100 -0.245 0.000 0.945 383 R CB 2.337 32.280 30.300 -0.596 0.000 1.194 383 R HN 0.418 nan 8.270 nan 0.000 0.476 384 V N 4.553 124.436 119.914 -0.052 0.000 2.334 384 V HA 0.361 4.482 4.120 0.002 0.000 0.281 384 V C -0.015 176.044 176.094 -0.057 0.000 1.016 384 V CA -0.549 61.737 62.300 -0.022 0.000 0.832 384 V CB 1.113 32.961 31.823 0.041 0.000 0.999 384 V HN 0.576 nan 8.190 nan 0.000 0.439 385 V N 1.592 121.473 119.914 -0.056 0.000 3.113 385 V HA 0.870 4.992 4.120 0.002 0.000 0.316 385 V C -0.571 175.522 176.094 -0.002 0.000 1.125 385 V CA -0.791 61.488 62.300 -0.034 0.000 1.026 385 V CB 2.275 34.066 31.823 -0.054 0.000 1.080 385 V HN 0.760 nan 8.190 nan 0.000 0.444 386 D N 0.265 120.683 120.400 0.030 0.000 2.487 386 D HA 0.284 4.926 4.640 0.002 0.000 0.262 386 D C 0.785 177.084 176.300 -0.002 0.000 1.130 386 D CA -0.425 53.608 54.000 0.055 0.000 1.038 386 D CB 1.239 42.120 40.800 0.135 0.000 1.142 386 D HN 0.605 nan 8.370 nan 0.000 0.575 387 Q N -1.243 118.516 119.800 -0.068 0.000 2.234 387 Q HA -0.173 4.168 4.340 0.002 0.000 0.206 387 Q C 1.156 176.992 176.000 -0.273 0.000 0.980 387 Q CA 1.394 57.061 55.803 -0.227 0.000 0.869 387 Q CB -0.305 28.236 28.738 -0.328 0.000 0.912 387 Q HN 0.535 nan 8.270 nan 0.000 0.436 388 Y N -1.207 119.077 120.300 -0.026 0.000 2.546 388 Y HA 0.097 4.649 4.550 0.003 0.000 0.287 388 Y C 1.699 177.582 175.900 -0.028 0.000 1.158 388 Y CA 0.735 58.818 58.100 -0.028 0.000 1.307 388 Y CB 0.427 38.871 38.460 -0.027 0.000 1.036 388 Y HN 0.221 nan 8.280 nan 0.000 0.532 389 G N 0.143 108.989 108.800 0.076 0.000 2.176 389 G HA2 -0.302 3.659 3.960 0.002 0.000 0.232 389 G HA3 -0.302 3.659 3.960 0.002 0.000 0.232 389 G C 0.362 175.283 174.900 0.034 0.000 0.986 389 G CA -0.007 45.113 45.100 0.034 0.000 0.643 389 G HN 0.323 nan 8.290 nan 0.000 0.522 390 K N 1.994 122.433 120.400 0.065 0.000 2.379 390 K HA 0.431 4.753 4.320 0.002 0.000 0.284 390 K C -2.000 174.613 176.600 0.023 0.000 1.044 390 K CA -1.475 54.838 56.287 0.043 0.000 0.974 390 K CB 1.034 33.568 32.500 0.056 0.000 0.962 390 K HN 0.121 nan 8.250 nan 0.000 0.474 391 P HA 0.004 nan 4.420 nan 0.000 0.272 391 P C -0.914 176.390 177.300 0.006 0.000 1.230 391 P CA -0.377 62.708 63.100 -0.026 0.000 0.788 391 P CB 0.759 32.431 31.700 -0.048 0.000 0.949 392 V N 3.432 123.350 119.914 0.005 0.000 2.266 392 V HA 0.269 4.390 4.120 0.002 0.000 0.271 392 V C -1.941 174.176 176.094 0.038 0.000 1.032 392 V CA -1.758 60.565 62.300 0.039 0.000 0.806 392 V CB 0.982 32.839 31.823 0.057 0.000 1.052 392 V HN 0.575 nan 8.190 nan 0.000 0.449 393 P HA 0.266 nan 4.420 nan 0.000 0.279 393 P C -0.140 177.191 177.300 0.051 0.000 1.252 393 P CA -0.299 62.824 63.100 0.040 0.000 0.811 393 P CB 0.465 32.184 31.700 0.033 0.000 1.035 394 N N -2.427 116.302 118.700 0.048 0.000 2.714 394 N HA -0.159 4.582 4.740 0.002 0.000 0.252 394 N C -0.281 175.290 175.510 0.102 0.000 1.014 394 N CA 0.844 53.928 53.050 0.057 0.000 0.735 394 N CB -1.800 36.710 38.487 0.038 0.000 0.924 394 N HN 0.438 nan 8.380 nan 0.000 0.540 395 T N 0.161 114.781 114.554 0.109 0.000 2.925 395 T HA 0.560 4.911 4.350 0.002 0.000 0.285 395 T C -0.371 174.430 174.700 0.169 0.000 1.021 395 T CA -0.770 61.423 62.100 0.155 0.000 1.042 395 T CB 1.051 69.993 68.868 0.124 0.000 1.037 395 T HN 0.242 nan 8.240 nan 0.000 0.481 396 L N 5.343 126.699 121.223 0.222 0.000 2.290 396 L HA 0.616 4.957 4.340 0.002 0.000 0.284 396 L C -1.037 175.907 176.870 0.123 0.000 1.078 396 L CA -0.002 54.933 54.840 0.159 0.000 0.815 396 L CB 0.641 42.701 42.059 0.001 0.000 1.162 396 L HN 0.362 nan 8.230 nan 0.000 0.435 397 V N 4.940 124.942 119.914 0.147 0.000 2.448 397 V HA 0.561 4.682 4.120 0.002 0.000 0.295 397 V C -0.381 175.866 176.094 0.254 0.000 1.025 397 V CA -0.687 61.727 62.300 0.190 0.000 0.859 397 V CB 1.570 33.484 31.823 0.152 0.000 0.988 397 V HN 0.799 nan 8.190 nan 0.000 0.431 398 E N 4.538 124.830 120.200 0.154 0.000 2.293 398 E HA 0.824 5.176 4.350 0.002 0.000 0.270 398 E C -0.974 175.554 176.600 -0.120 0.000 0.879 398 E CA -0.853 55.603 56.400 0.093 0.000 0.756 398 E CB 2.572 32.352 29.700 0.132 0.000 1.208 398 E HN 0.758 nan 8.360 nan 0.000 0.428 399 M N 0.213 119.646 119.600 -0.279 0.000 2.575 399 M HA 0.783 5.264 4.480 0.002 0.000 0.284 399 M C -1.879 174.376 176.300 -0.076 0.000 1.253 399 M CA -0.703 54.234 55.300 -0.604 0.000 0.861 399 M CB 1.402 33.135 32.600 -1.446 0.000 1.733 399 M HN 0.581 nan 8.290 nan 0.000 0.462 400 W N 0.316 121.438 121.300 -0.296 0.000 3.296 400 W HA 0.815 5.477 4.660 0.003 0.000 0.314 400 W C -1.905 174.608 176.519 -0.011 0.000 1.238 400 W CA -0.458 56.812 57.345 -0.125 0.000 1.193 400 W CB 0.756 30.174 29.460 -0.071 0.000 1.383 400 W HN 1.175 nan 8.180 nan 0.000 0.545 401 Q N 1.703 121.575 119.800 0.119 0.000 2.685 401 Q HA 0.811 5.153 4.340 0.002 0.000 0.301 401 Q C -1.273 174.588 176.000 -0.231 0.000 0.924 401 Q CA -1.220 54.536 55.803 -0.078 0.000 0.755 401 Q CB 1.569 30.219 28.738 -0.146 0.000 1.470 401 Q HN 0.925 nan 8.270 nan 0.000 0.434 402 A N 1.002 123.393 122.820 -0.716 0.000 2.240 402 A HA 0.569 4.890 4.320 0.002 0.000 0.292 402 A C -0.157 177.267 177.584 -0.267 0.000 1.121 402 A CA -0.067 51.511 52.037 -0.764 0.000 0.851 402 A CB 0.085 18.512 19.000 -0.955 0.000 1.167 402 A HN 0.835 nan 8.150 nan 0.000 0.503 403 N N -0.820 117.758 118.700 -0.204 0.000 2.374 403 N HA 0.367 5.109 4.740 0.002 0.000 0.284 403 N C 0.920 176.235 175.510 -0.325 0.000 1.280 403 N CA 0.284 53.121 53.050 -0.355 0.000 0.963 403 N CB 0.048 38.426 38.487 -0.182 0.000 1.141 403 N HN 0.612 nan 8.380 nan 0.000 0.565 404 A N -1.231 121.382 122.820 -0.345 0.000 2.024 404 A HA 0.036 4.357 4.320 0.002 0.000 0.220 404 A C 1.888 179.399 177.584 -0.122 0.000 1.164 404 A CA 1.785 53.677 52.037 -0.242 0.000 0.643 404 A CB -1.469 17.395 19.000 -0.226 0.000 0.806 404 A HN 0.820 nan 8.150 nan 0.000 0.451 405 G N -2.299 106.460 108.800 -0.069 0.000 2.683 405 G HA2 0.364 4.325 3.960 0.002 0.000 0.213 405 G HA3 0.364 4.325 3.960 0.002 0.000 0.213 405 G C 1.081 176.085 174.900 0.174 0.000 1.142 405 G CA 0.566 45.684 45.100 0.031 0.000 0.793 405 G HN 1.657 nan 8.290 nan 0.000 0.534 406 G N -0.798 108.079 108.800 0.127 0.000 2.138 406 G HA2 -0.183 3.778 3.960 0.002 0.000 0.193 406 G HA3 -0.183 3.778 3.960 0.002 0.000 0.193 406 G C 0.183 175.328 174.900 0.408 0.000 0.998 406 G CA 0.110 45.368 45.100 0.264 0.000 0.668 406 G HN 0.652 nan 8.290 nan 0.000 0.516 407 R N 0.088 120.725 120.500 0.230 0.000 2.346 407 R HA 0.703 5.045 4.340 0.002 0.000 0.311 407 R C -0.607 175.754 176.300 0.101 0.000 0.983 407 R CA -0.900 55.361 56.100 0.269 0.000 0.880 407 R CB 0.244 30.643 30.300 0.165 0.000 1.100 407 R HN 0.146 nan 8.270 nan 0.000 0.453 408 Y N 2.213 122.606 120.300 0.155 0.000 2.352 408 Y HA 0.371 4.922 4.550 0.002 0.000 0.326 408 Y C 0.845 176.808 175.900 0.104 0.000 1.166 408 Y CA -0.433 57.724 58.100 0.095 0.000 1.182 408 Y CB 1.418 39.897 38.460 0.032 0.000 1.216 408 Y HN 0.419 nan 8.280 nan 0.000 0.474 409 R N 3.384 124.021 120.500 0.229 0.000 4.071 409 R HA 0.113 4.455 4.340 0.002 0.000 0.220 409 R C -1.286 175.101 176.300 0.145 0.000 1.614 409 R CA 0.037 56.203 56.100 0.109 0.000 1.505 409 R CB -0.553 29.713 30.300 -0.057 0.000 1.384 409 R HN 0.628 nan 8.270 nan 0.000 0.758 410 H N 1.436 120.561 119.070 0.091 0.000 2.856 410 H HA 0.170 4.728 4.556 0.003 0.000 0.355 410 H C 0.022 175.379 175.328 0.050 0.000 1.079 410 H CA -0.633 55.441 56.048 0.044 0.000 1.240 410 H CB 1.453 31.217 29.762 0.003 0.000 1.701 410 H HN 0.222 nan 8.280 nan 0.000 0.527 411 K N 2.555 123.075 120.400 0.200 0.000 2.032 411 K HA -0.253 4.068 4.320 0.002 0.000 0.218 411 K C 1.244 178.020 176.600 0.294 0.000 1.054 411 K CA 2.332 58.739 56.287 0.200 0.000 0.941 411 K CB -0.102 32.446 32.500 0.080 0.000 0.720 411 K HN 0.612 nan 8.250 nan 0.000 0.449 412 N N 0.895 119.862 118.700 0.445 0.000 2.519 412 N HA -0.125 4.617 4.740 0.002 0.000 0.186 412 N C 0.041 175.603 175.510 0.087 0.000 1.062 412 N CA 0.136 53.269 53.050 0.138 0.000 0.910 412 N CB -0.056 38.420 38.487 -0.017 0.000 0.958 412 N HN 0.199 nan 8.380 nan 0.000 0.445 413 D N 0.485 120.973 120.400 0.148 0.000 2.313 413 D HA 0.118 4.759 4.640 0.002 0.000 0.239 413 D C 0.380 176.811 176.300 0.219 0.000 1.142 413 D CA -0.319 53.807 54.000 0.210 0.000 0.847 413 D CB 0.590 41.562 40.800 0.286 0.000 1.082 413 D HN -0.107 nan 8.370 nan 0.000 0.480 414 R N 3.250 123.876 120.500 0.209 0.000 2.432 414 R HA 0.036 4.377 4.340 0.002 0.000 0.260 414 R C -0.116 176.304 176.300 0.200 0.000 0.935 414 R CA -0.525 55.674 56.100 0.165 0.000 1.080 414 R CB -0.668 29.699 30.300 0.113 0.000 1.155 414 R HN 0.485 nan 8.270 nan 0.000 0.531 415 Y N 2.852 123.216 120.300 0.107 0.000 2.610 415 Y HA -0.103 4.448 4.550 0.003 0.000 0.332 415 Y C 1.673 177.614 175.900 0.067 0.000 1.201 415 Y CA -0.534 57.596 58.100 0.050 0.000 1.465 415 Y CB 0.737 39.226 38.460 0.049 0.000 1.283 415 Y HN 0.063 nan 8.280 nan 0.000 0.563 416 L N 3.968 125.035 121.223 -0.260 0.000 2.362 416 L HA 0.163 4.504 4.340 0.002 0.000 0.219 416 L C 0.797 177.397 176.870 -0.450 0.000 1.134 416 L CA 0.858 55.517 54.840 -0.301 0.000 0.807 416 L CB -0.863 41.110 42.059 -0.144 0.000 0.927 416 L HN 0.669 nan 8.230 nan 0.000 0.447 417 A N 1.850 124.151 122.820 -0.864 0.000 2.462 417 A HA 0.468 4.789 4.320 0.002 0.000 0.243 417 A C -2.193 175.272 177.584 -0.197 0.000 1.076 417 A CA -1.028 50.725 52.037 -0.474 0.000 0.773 417 A CB -0.533 18.201 19.000 -0.442 0.000 1.010 417 A HN 0.274 nan 8.150 nan 0.000 0.493 418 P HA 0.353 nan 4.420 nan 0.000 0.276 418 P C -0.370 176.922 177.300 -0.013 0.000 1.244 418 P CA -0.337 62.736 63.100 -0.045 0.000 0.801 418 P CB 0.517 32.196 31.700 -0.035 0.000 1.006 419 L N 1.182 122.412 121.223 0.012 0.000 2.453 419 L HA 0.236 4.578 4.340 0.002 0.000 0.261 419 L C 0.899 177.781 176.870 0.020 0.000 1.179 419 L CA 0.014 54.869 54.840 0.025 0.000 0.813 419 L CB 0.169 42.249 42.059 0.034 0.000 1.110 419 L HN 0.370 nan 8.230 nan 0.000 0.466 420 D N 2.083 122.499 120.400 0.027 0.000 2.349 420 D HA 0.218 4.859 4.640 0.002 0.000 0.232 420 D C -1.763 174.579 176.300 0.069 0.000 1.071 420 D CA -2.147 51.878 54.000 0.043 0.000 0.832 420 D CB 1.823 42.645 40.800 0.037 0.000 1.086 420 D HN 0.122 nan 8.370 nan 0.000 0.504 421 P HA -0.107 nan 4.420 nan 0.000 0.220 421 P C -0.017 177.455 177.300 0.286 0.000 1.144 421 P CA 1.056 64.260 63.100 0.173 0.000 0.800 421 P CB 0.237 32.013 31.700 0.126 0.000 0.772 422 N N -2.238 116.602 118.700 0.234 0.000 2.238 422 N HA 0.175 4.916 4.740 0.002 0.000 0.222 422 N C -0.607 175.092 175.510 0.316 0.000 1.133 422 N CA -0.272 52.961 53.050 0.305 0.000 0.854 422 N CB 0.054 38.654 38.487 0.188 0.000 1.041 422 N HN 0.057 nan 8.380 nan 0.000 0.510 423 F N -0.545 119.340 119.950 -0.107 0.000 2.547 423 F HA 0.584 5.113 4.527 0.002 0.000 0.316 423 F C 0.871 176.189 175.800 -0.802 0.000 1.121 423 F CA -0.930 56.901 58.000 -0.281 0.000 0.911 423 F CB 1.486 40.382 39.000 -0.173 0.000 1.179 423 F HN -0.087 nan 8.300 nan 0.000 0.443 424 G N 1.746 109.701 108.800 -1.408 0.000 2.570 424 G HA2 0.377 4.338 3.960 0.002 0.000 0.209 424 G HA3 0.377 4.338 3.960 0.002 0.000 0.209 424 G C 0.979 175.352 174.900 -0.878 0.000 1.168 424 G CA 0.298 44.712 45.100 -1.143 0.000 0.831 424 G HN 1.743 nan 8.290 nan 0.000 0.564 425 G N -1.448 106.656 108.800 -1.159 0.000 2.148 425 G HA2 -0.079 3.883 3.960 0.002 0.000 0.203 425 G HA3 -0.079 3.883 3.960 0.002 0.000 0.203 425 G C -0.137 174.649 174.900 -0.191 0.000 0.993 425 G CA 0.065 44.811 45.100 -0.590 0.000 0.661 425 G HN 0.994 nan 8.290 nan 0.000 0.518 426 V N -0.039 119.764 119.914 -0.184 0.000 2.604 426 V HA 0.943 5.064 4.120 0.002 0.000 0.305 426 V C 0.641 176.712 176.094 -0.038 0.000 1.043 426 V CA -0.016 62.254 62.300 -0.050 0.000 0.888 426 V CB 1.759 33.564 31.823 -0.030 0.000 0.995 426 V HN 1.051 nan 8.190 nan 0.000 0.429 427 G N 3.407 112.177 108.800 -0.049 0.000 2.660 427 G HA2 0.878 4.840 3.960 0.002 0.000 0.294 427 G HA3 0.878 4.840 3.960 0.002 0.000 0.294 427 G C -1.268 173.735 174.900 0.171 0.000 1.369 427 G CA -0.945 44.192 45.100 0.062 0.000 0.912 427 G HN 0.937 nan 8.290 nan 0.000 0.479 428 R N -1.789 119.009 120.500 0.497 0.000 2.663 428 R HA 0.779 5.121 4.340 0.002 0.000 0.267 428 R C -0.935 175.644 176.300 0.465 0.000 1.038 428 R CA -0.760 55.642 56.100 0.503 0.000 0.886 428 R CB 1.226 31.737 30.300 0.352 0.000 1.249 428 R HN 1.533 nan 8.270 nan 0.000 0.463 429 C N 0.147 119.593 119.300 0.244 0.000 3.253 429 C HA 0.674 5.136 4.460 0.002 0.000 0.342 429 C C -1.805 173.054 174.990 -0.220 0.000 1.306 429 C CA -1.025 57.875 59.018 -0.197 0.000 1.207 429 C CB 0.953 28.514 27.740 -0.298 0.000 1.479 429 C HN 0.880 nan 8.230 nan 0.000 0.469 430 L N 2.690 123.651 121.223 -0.438 0.000 2.322 430 L HA 0.749 5.091 4.340 0.002 0.000 0.279 430 L C 1.159 177.974 176.870 -0.092 0.000 1.036 430 L CA 0.702 55.427 54.840 -0.191 0.000 0.807 430 L CB 2.007 43.897 42.059 -0.281 0.000 1.226 430 L HN 1.107 nan 8.230 nan 0.000 0.433 431 T N -0.769 113.796 114.554 0.018 0.000 2.898 431 T HA 0.396 4.748 4.350 0.002 0.000 0.301 431 T C -0.069 174.652 174.700 0.035 0.000 1.049 431 T CA -0.745 61.397 62.100 0.070 0.000 1.095 431 T CB 0.692 69.624 68.868 0.107 0.000 0.976 431 T HN 0.614 nan 8.240 nan 0.000 0.539 432 D N 0.781 121.216 120.400 0.060 0.000 2.478 432 D HA 0.269 4.910 4.640 0.002 0.000 0.274 432 D C 1.340 177.675 176.300 0.058 0.000 1.234 432 D CA -0.834 53.195 54.000 0.048 0.000 1.069 432 D CB -0.175 40.659 40.800 0.055 0.000 1.113 432 D HN 0.377 nan 8.370 nan 0.000 0.571 433 S N -1.089 114.643 115.700 0.054 0.000 2.419 433 S HA -0.144 4.327 4.470 0.002 0.000 0.235 433 S C 0.914 175.552 174.600 0.062 0.000 1.019 433 S CA 1.163 59.393 58.200 0.049 0.000 0.982 433 S CB -0.332 62.893 63.200 0.042 0.000 0.789 433 S HN 0.492 nan 8.310 nan 0.000 0.490 434 D N 0.023 120.489 120.400 0.111 0.000 2.339 434 D HA 0.218 4.859 4.640 0.002 0.000 0.217 434 D C 1.264 177.535 176.300 -0.048 0.000 1.050 434 D CA 0.549 54.621 54.000 0.119 0.000 0.856 434 D CB 0.416 41.408 40.800 0.319 0.000 0.922 434 D HN 0.491 nan 8.370 nan 0.000 0.518 435 G N 1.132 109.916 108.800 -0.026 0.000 2.136 435 G HA2 -0.285 3.676 3.960 0.002 0.000 0.242 435 G HA3 -0.285 3.676 3.960 0.002 0.000 0.242 435 G C -0.170 174.639 174.900 -0.152 0.000 0.989 435 G CA -0.206 44.840 45.100 -0.091 0.000 0.682 435 G HN 0.271 nan 8.290 nan 0.000 0.522 436 Y N -0.025 120.305 120.300 0.050 0.000 2.310 436 Y HA 0.619 5.170 4.550 0.002 0.000 0.326 436 Y C 0.637 176.568 175.900 0.051 0.000 1.151 436 Y CA -0.422 57.687 58.100 0.015 0.000 1.195 436 Y CB 0.919 39.351 38.460 -0.047 0.000 1.210 436 Y HN 0.434 nan 8.280 nan 0.000 0.483 437 Y N -0.756 119.633 120.300 0.147 0.000 2.609 437 Y HA 0.835 5.386 4.550 0.002 0.000 0.342 437 Y C -0.896 175.012 175.900 0.014 0.000 1.058 437 Y CA -1.488 56.615 58.100 0.006 0.000 1.055 437 Y CB 1.812 40.277 38.460 0.007 0.000 1.292 437 Y HN 0.468 nan 8.280 nan 0.000 0.476 438 S N 1.349 116.977 115.700 -0.121 0.000 2.535 438 S HA 0.795 5.267 4.470 0.002 0.000 0.272 438 S C -2.063 172.465 174.600 -0.121 0.000 1.149 438 S CA -0.623 57.522 58.200 -0.091 0.000 0.888 438 S CB 1.011 64.183 63.200 -0.046 0.000 1.110 438 S HN 0.663 nan 8.310 nan 0.000 0.463 439 F N 1.035 121.166 119.950 0.302 0.000 2.629 439 F HA 0.730 5.258 4.527 0.002 0.000 0.316 439 F C 0.281 176.179 175.800 0.164 0.000 1.081 439 F CA -0.787 57.365 58.000 0.253 0.000 0.954 439 F CB 2.102 41.253 39.000 0.251 0.000 1.337 439 F HN 0.706 nan 8.300 nan 0.000 0.474 440 R N 1.099 121.789 120.500 0.316 0.000 2.532 440 R HA 0.667 5.008 4.340 0.002 0.000 0.297 440 R C -1.214 175.190 176.300 0.174 0.000 0.984 440 R CA -0.032 56.178 56.100 0.183 0.000 0.884 440 R CB 2.078 32.429 30.300 0.085 0.000 1.182 440 R HN 0.896 nan 8.270 nan 0.000 0.442 441 T N 2.726 117.379 114.554 0.164 0.000 2.630 441 T HA 0.520 4.871 4.350 0.002 0.000 0.300 441 T C -1.430 173.311 174.700 0.068 0.000 1.261 441 T CA -0.536 61.663 62.100 0.165 0.000 1.060 441 T CB 0.749 69.723 68.868 0.177 0.000 1.670 441 T HN 0.505 nan 8.240 nan 0.000 0.473 442 I N -0.128 120.421 120.570 -0.035 0.000 2.603 442 I HA 0.681 4.852 4.170 0.002 0.000 0.300 442 I C -0.237 175.746 176.117 -0.223 0.000 1.017 442 I CA -0.963 60.230 61.300 -0.179 0.000 1.098 442 I CB 1.379 39.173 38.000 -0.342 0.000 1.279 442 I HN 0.498 nan 8.210 nan 0.000 0.437 443 K N 5.372 125.619 120.400 -0.255 0.000 2.383 443 K HA 0.346 4.668 4.320 0.002 0.000 0.286 443 K C -2.260 174.109 176.600 -0.385 0.000 1.051 443 K CA -1.496 54.550 56.287 -0.403 0.000 0.974 443 K CB 0.479 32.679 32.500 -0.500 0.000 0.968 443 K HN 0.500 nan 8.250 nan 0.000 0.475 444 P HA 0.090 nan 4.420 nan 0.000 0.272 444 P C -0.287 176.868 177.300 -0.242 0.000 1.240 444 P CA -0.397 62.520 63.100 -0.304 0.000 0.791 444 P CB 0.838 32.365 31.700 -0.288 0.000 0.978 445 G N 0.508 109.221 108.800 -0.145 0.000 2.461 445 G HA2 0.567 4.528 3.960 0.002 0.000 0.329 445 G HA3 0.567 4.528 3.960 0.002 0.000 0.329 445 G C -2.758 172.193 174.900 0.086 0.000 1.170 445 G CA -1.731 43.351 45.100 -0.030 0.000 0.935 445 G HN 0.284 nan 8.290 nan 0.000 0.492 446 P HA 0.168 nan 4.420 nan 0.000 0.269 446 P C -1.381 176.180 177.300 0.435 0.000 1.215 446 P CA 0.057 63.340 63.100 0.304 0.000 0.780 446 P CB 0.431 32.291 31.700 0.266 0.000 0.898 447 Y N 2.949 123.423 120.300 0.290 0.000 2.346 447 Y HA 0.440 4.991 4.550 0.002 0.000 0.332 447 Y C -2.701 173.156 175.900 -0.071 0.000 0.985 447 Y CA -2.773 55.377 58.100 0.085 0.000 1.112 447 Y CB 1.842 40.406 38.460 0.172 0.000 1.170 447 Y HN 0.272 nan 8.280 nan 0.000 0.447 448 P HA 0.165 nan 4.420 nan 0.000 0.280 448 P C -1.215 175.614 177.300 -0.785 0.000 1.244 448 P CA 0.234 62.530 63.100 -1.339 0.000 0.784 448 P CB 0.725 31.203 31.700 -2.036 0.000 0.913 449 W N 2.411 123.328 121.300 -0.639 0.000 3.083 449 W HA 0.442 5.103 4.660 0.002 0.000 0.333 449 W C -0.973 175.415 176.519 -0.218 0.000 1.217 449 W CA -1.350 55.811 57.345 -0.307 0.000 1.170 449 W CB 0.520 29.976 29.460 -0.008 0.000 1.437 449 W HN 0.193 nan 8.180 nan 0.000 0.557 450 R N 2.853 123.260 120.500 -0.155 0.000 2.612 450 R HA 0.117 4.459 4.340 0.002 0.000 0.273 450 R C -0.296 175.760 176.300 -0.406 0.000 1.376 450 R CA 0.164 56.105 56.100 -0.265 0.000 1.171 450 R CB 0.145 30.378 30.300 -0.111 0.000 1.151 450 R HN 0.540 nan 8.270 nan 0.000 0.560 451 N N 0.945 119.228 118.700 -0.696 0.000 2.927 451 N HA 0.154 4.896 4.740 0.002 0.000 0.156 451 N C 0.427 175.685 175.510 -0.421 0.000 1.474 451 N CA 0.259 52.876 53.050 -0.721 0.000 1.124 451 N CB 0.267 37.874 38.487 -1.466 0.000 1.132 451 N HN 0.378 nan 8.380 nan 0.000 0.444 452 G N -0.290 108.259 108.800 -0.418 0.000 2.588 452 G HA2 0.335 4.297 3.960 0.002 0.000 0.281 452 G HA3 0.335 4.297 3.960 0.002 0.000 0.281 452 G C -1.823 172.936 174.900 -0.235 0.000 1.236 452 G CA -0.751 44.209 45.100 -0.234 0.000 0.969 452 G HN 0.330 nan 8.290 nan 0.000 0.504 453 P HA -0.019 nan 4.420 nan 0.000 0.223 453 P C 0.529 177.757 177.300 -0.121 0.000 1.151 453 P CA 1.012 64.037 63.100 -0.125 0.000 0.787 453 P CB 0.357 32.014 31.700 -0.073 0.000 0.788 454 N N -0.239 118.404 118.700 -0.095 0.000 2.672 454 N HA 0.086 4.828 4.740 0.002 0.000 0.295 454 N C -1.365 174.155 175.510 0.018 0.000 1.924 454 N CA -0.221 52.823 53.050 -0.009 0.000 0.851 454 N CB -0.229 38.324 38.487 0.110 0.000 1.281 454 N HN -0.274 nan 8.380 nan 0.000 0.494 455 D N 0.284 120.561 120.400 -0.206 0.000 2.210 455 D HA 0.328 4.969 4.640 0.002 0.000 0.249 455 D C -0.688 175.563 176.300 -0.082 0.000 1.078 455 D CA 0.281 54.205 54.000 -0.127 0.000 0.875 455 D CB 0.662 41.169 40.800 -0.489 0.000 1.175 455 D HN 0.246 nan 8.370 nan 0.000 0.440 456 W N 1.977 123.415 121.300 0.230 0.000 2.781 456 W HA 0.313 4.975 4.660 0.002 0.000 0.333 456 W C 0.185 176.862 176.519 0.263 0.000 1.047 456 W CA -0.896 56.595 57.345 0.243 0.000 1.236 456 W CB 1.128 30.642 29.460 0.090 0.000 1.394 456 W HN -0.100 nan 8.180 nan 0.000 0.466 457 R N 3.082 123.820 120.500 0.397 0.000 2.438 457 R HA 0.287 4.628 4.340 0.002 0.000 0.287 457 R C -2.189 174.266 176.300 0.258 0.000 1.077 457 R CA -2.009 54.175 56.100 0.140 0.000 1.034 457 R CB -0.065 30.217 30.300 -0.031 0.000 0.993 457 R HN 0.112 nan 8.270 nan 0.000 0.459 458 P HA 0.030 nan 4.420 nan 0.000 0.272 458 P C -0.661 176.864 177.300 0.375 0.000 1.240 458 P CA -0.289 62.932 63.100 0.201 0.000 0.791 458 P CB 0.438 32.188 31.700 0.083 0.000 0.978 459 A N 2.297 125.298 122.820 0.302 0.000 2.546 459 A HA 0.338 4.660 4.320 0.002 0.000 0.243 459 A C 0.363 178.221 177.584 0.458 0.000 1.063 459 A CA 0.571 52.763 52.037 0.258 0.000 0.757 459 A CB -0.801 18.222 19.000 0.038 0.000 0.991 459 A HN 0.794 nan 8.150 nan 0.000 0.503 460 H N -0.166 118.985 119.070 0.136 0.000 3.042 460 H HA 0.652 5.210 4.556 0.002 0.000 0.346 460 H C -1.899 173.286 175.328 -0.237 0.000 1.294 460 H CA -1.238 54.737 56.048 -0.121 0.000 1.141 460 H CB 0.839 30.413 29.762 -0.312 0.000 1.872 460 H HN 0.452 nan 8.280 nan 0.000 0.541 461 I N 2.200 122.503 120.570 -0.445 0.000 2.465 461 I HA 0.198 4.369 4.170 0.002 0.000 0.291 461 I C -0.108 175.649 176.117 -0.599 0.000 1.014 461 I CA -0.743 60.279 61.300 -0.465 0.000 1.093 461 I CB 1.910 39.747 38.000 -0.271 0.000 1.267 461 I HN 0.449 nan 8.210 nan 0.000 0.431 462 H N 5.576 124.202 119.070 -0.740 0.000 2.610 462 H HA 0.366 4.924 4.556 0.003 0.000 0.336 462 H C -1.182 173.501 175.328 -1.075 0.000 1.087 462 H CA 0.300 55.706 56.048 -1.071 0.000 1.405 462 H CB 1.260 29.701 29.762 -2.201 0.000 1.460 462 H HN 0.299 nan 8.280 nan 0.000 0.538 463 F N 0.112 119.704 119.950 -0.596 0.000 2.551 463 F HA 0.447 4.976 4.527 0.003 0.000 0.316 463 F C 0.532 176.306 175.800 -0.042 0.000 1.089 463 F CA -0.570 57.266 58.000 -0.273 0.000 0.915 463 F CB 2.443 41.355 39.000 -0.147 0.000 1.186 463 F HN 0.550 nan 8.300 nan 0.000 0.456 464 G N 3.518 112.476 108.800 0.263 0.000 2.666 464 G HA2 0.698 4.659 3.960 0.002 0.000 0.303 464 G HA3 0.698 4.659 3.960 0.002 0.000 0.303 464 G C -1.800 173.229 174.900 0.215 0.000 1.412 464 G CA -0.501 44.766 45.100 0.277 0.000 0.979 464 G HN 0.433 nan 8.290 nan 0.000 0.507 465 I N 1.777 122.454 120.570 0.179 0.000 2.466 465 I HA 0.274 4.445 4.170 0.002 0.000 0.289 465 I C 1.280 177.470 176.117 0.121 0.000 1.026 465 I CA -0.655 60.730 61.300 0.142 0.000 1.078 465 I CB 2.224 40.298 38.000 0.122 0.000 1.249 465 I HN 0.566 nan 8.210 nan 0.000 0.429 466 S N 4.386 120.166 115.700 0.133 0.000 2.329 466 S HA 0.351 4.822 4.470 0.002 0.000 0.215 466 S C 1.149 175.819 174.600 0.117 0.000 1.031 466 S CA 0.590 58.887 58.200 0.162 0.000 0.985 466 S CB -0.690 62.688 63.200 0.296 0.000 0.917 466 S HN 1.499 nan 8.310 nan 0.000 0.441 467 G N 1.581 110.453 108.800 0.119 0.000 2.782 467 G HA2 -0.125 3.836 3.960 0.002 0.000 0.228 467 G HA3 -0.125 3.836 3.960 0.002 0.000 0.228 467 G C -1.954 172.995 174.900 0.081 0.000 1.372 467 G CA -0.225 44.926 45.100 0.085 0.000 0.862 467 G HN 0.399 nan 8.290 nan 0.000 0.547 468 P HA 0.101 nan 4.420 nan 0.000 0.222 468 P C 0.943 178.264 177.300 0.036 0.000 1.153 468 P CA 1.904 65.065 63.100 0.101 0.000 0.798 468 P CB 0.039 31.874 31.700 0.225 0.000 0.796 469 S N -1.067 114.566 115.700 -0.112 0.000 2.697 469 S HA 0.436 4.907 4.470 0.002 0.000 0.289 469 S C 1.055 175.558 174.600 -0.162 0.000 1.149 469 S CA -0.755 57.339 58.200 -0.178 0.000 0.850 469 S CB 0.646 63.621 63.200 -0.375 0.000 1.151 469 S HN 0.014 nan 8.310 nan 0.000 0.491 470 I N -1.656 118.842 120.570 -0.120 0.000 2.830 470 I HA 0.242 4.413 4.170 0.002 0.000 0.263 470 I C 2.043 178.088 176.117 -0.121 0.000 1.230 470 I CA 0.894 62.150 61.300 -0.073 0.000 1.480 470 I CB -0.577 37.402 38.000 -0.034 0.000 1.095 470 I HN 0.646 nan 8.210 nan 0.000 0.455 471 A N 1.788 124.467 122.820 -0.234 0.000 2.014 471 A HA -0.116 4.206 4.320 0.002 0.000 0.218 471 A C 2.405 179.824 177.584 -0.276 0.000 1.163 471 A CA 2.000 53.871 52.037 -0.276 0.000 0.652 471 A CB -0.996 17.748 19.000 -0.426 0.000 0.808 471 A HN 0.640 nan 8.150 nan 0.000 0.449 472 T N -2.922 111.447 114.554 -0.309 0.000 3.014 472 T HA 0.154 4.505 4.350 0.002 0.000 0.250 472 T C 0.837 175.506 174.700 -0.050 0.000 1.060 472 T CA 0.406 62.403 62.100 -0.172 0.000 1.040 472 T CB -0.344 68.423 68.868 -0.170 0.000 0.971 472 T HN 0.280 nan 8.240 nan 0.000 0.497 473 K N 1.697 122.074 120.400 -0.038 0.000 2.530 473 K HA 0.228 4.549 4.320 0.002 0.000 0.280 473 K C -0.796 175.828 176.600 0.040 0.000 1.004 473 K CA -0.119 56.182 56.287 0.025 0.000 1.071 473 K CB -0.155 32.364 32.500 0.032 0.000 0.876 473 K HN 0.363 nan 8.250 nan 0.000 0.487 474 L N 5.439 126.709 121.223 0.077 0.000 2.445 474 L HA 0.592 4.933 4.340 0.002 0.000 0.262 474 L C -1.491 175.459 176.870 0.133 0.000 0.974 474 L CA -0.567 54.331 54.840 0.098 0.000 0.822 474 L CB 1.728 43.853 42.059 0.110 0.000 1.339 474 L HN 0.788 nan 8.230 nan 0.000 0.409 475 I N 3.303 123.956 120.570 0.139 0.000 2.465 475 I HA 0.619 4.791 4.170 0.002 0.000 0.291 475 I C -0.278 175.926 176.117 0.144 0.000 1.014 475 I CA -0.135 61.270 61.300 0.174 0.000 1.093 475 I CB 2.180 40.310 38.000 0.216 0.000 1.267 475 I HN 0.701 nan 8.210 nan 0.000 0.431 476 T N 4.547 119.176 114.554 0.125 0.000 2.626 476 T HA 0.494 4.846 4.350 0.002 0.000 0.299 476 T C -1.841 172.822 174.700 -0.062 0.000 1.181 476 T CA -0.424 61.713 62.100 0.062 0.000 1.053 476 T CB 1.894 70.822 68.868 0.099 0.000 1.566 476 T HN 0.599 nan 8.240 nan 0.000 0.486 477 Q N 0.835 120.512 119.800 -0.204 0.000 2.345 477 Q HA 0.560 4.902 4.340 0.002 0.000 0.275 477 Q C -1.544 173.977 176.000 -0.798 0.000 1.063 477 Q CA -0.702 54.786 55.803 -0.525 0.000 0.819 477 Q CB 3.044 31.383 28.738 -0.664 0.000 1.356 477 Q HN 0.647 nan 8.270 nan 0.000 0.418 478 L N 2.102 122.743 121.223 -0.971 0.000 2.295 478 L HA 0.566 4.908 4.340 0.002 0.000 0.285 478 L C -1.656 174.491 176.870 -1.204 0.000 1.035 478 L CA -0.499 53.587 54.840 -1.256 0.000 0.806 478 L CB 0.601 41.831 42.059 -1.380 0.000 1.214 478 L HN 0.595 nan 8.230 nan 0.000 0.426 479 Y N 3.317 123.287 120.300 -0.549 0.000 2.549 479 Y HA 0.526 5.077 4.550 0.003 0.000 0.339 479 Y C -0.636 174.907 175.900 -0.595 0.000 1.053 479 Y CA -0.710 57.149 58.100 -0.401 0.000 1.105 479 Y CB 1.438 39.800 38.460 -0.164 0.000 1.258 479 Y HN 0.348 nan 8.280 nan 0.000 0.478 480 F N 0.282 120.241 119.950 0.014 0.000 2.420 480 F HA 0.270 4.798 4.527 0.002 0.000 0.342 480 F C 0.532 176.364 175.800 0.054 0.000 1.113 480 F CA -1.236 56.720 58.000 -0.074 0.000 1.059 480 F CB 0.978 39.830 39.000 -0.248 0.000 1.128 480 F HN 0.453 nan 8.300 nan 0.000 0.475 481 E N 1.796 122.160 120.200 0.273 0.000 2.708 481 E HA 0.150 4.502 4.350 0.002 0.000 0.260 481 E C 1.241 177.956 176.600 0.192 0.000 0.937 481 E CA 1.178 57.713 56.400 0.225 0.000 0.953 481 E CB 0.165 30.026 29.700 0.268 0.000 0.915 481 E HN 0.955 nan 8.360 nan 0.000 0.487 482 G N 4.040 112.914 108.800 0.123 0.000 2.184 482 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 482 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 482 G C 0.068 175.010 174.900 0.069 0.000 0.975 482 G CA 0.245 45.396 45.100 0.085 0.000 0.642 482 G HN 0.735 nan 8.290 nan 0.000 0.536 483 D N 1.253 121.706 120.400 0.087 0.000 2.412 483 D HA 0.285 4.926 4.640 0.002 0.000 0.257 483 D C -0.036 176.278 176.300 0.023 0.000 1.217 483 D CA -1.331 52.708 54.000 0.064 0.000 0.897 483 D CB 1.148 42.014 40.800 0.111 0.000 1.132 483 D HN 0.210 nan 8.370 nan 0.000 0.493 484 P HA -0.077 nan 4.420 nan 0.000 0.222 484 P C 1.682 178.972 177.300 -0.017 0.000 1.147 484 P CA 0.585 63.679 63.100 -0.010 0.000 0.790 484 P CB 0.287 31.976 31.700 -0.019 0.000 0.780 485 L N -1.248 119.969 121.223 -0.009 0.000 2.291 485 L HA -0.069 4.273 4.340 0.002 0.000 0.214 485 L C 2.487 179.333 176.870 -0.040 0.000 1.120 485 L CA 0.671 55.511 54.840 -0.000 0.000 0.799 485 L CB -0.664 41.420 42.059 0.042 0.000 0.925 485 L HN -0.106 nan 8.230 nan 0.000 0.446 486 I N 0.879 121.400 120.570 -0.082 0.000 2.091 486 I HA -0.246 3.925 4.170 0.002 0.000 0.239 486 I C -0.248 175.769 176.117 -0.166 0.000 1.061 486 I CA 1.667 62.853 61.300 -0.190 0.000 1.317 486 I CB -1.522 36.367 38.000 -0.185 0.000 1.031 486 I HN 0.255 nan 8.210 nan 0.000 0.401 487 P HA -0.112 nan 4.420 nan 0.000 0.234 487 P C 1.428 178.696 177.300 -0.053 0.000 1.167 487 P CA 1.497 64.552 63.100 -0.075 0.000 0.763 487 P CB 0.000 31.670 31.700 -0.050 0.000 0.835 488 M N -1.718 117.858 119.600 -0.040 0.000 2.516 488 M HA 0.069 4.551 4.480 0.002 0.000 0.259 488 M C 1.116 177.424 176.300 0.014 0.000 1.146 488 M CA 0.052 55.350 55.300 -0.003 0.000 1.122 488 M CB -0.191 32.423 32.600 0.022 0.000 1.341 488 M HN -0.120 nan 8.290 nan 0.000 0.478 489 C N 3.521 122.810 119.300 -0.018 0.000 2.648 489 C HA 0.106 4.567 4.460 0.002 0.000 0.415 489 C C -1.023 173.965 174.990 -0.004 0.000 1.366 489 C CA -1.243 57.777 59.018 0.004 0.000 1.756 489 C CB 0.355 28.028 27.740 -0.111 0.000 2.549 489 C HN 0.253 nan 8.230 nan 0.000 0.597 490 P HA -0.033 nan 4.420 nan 0.000 0.219 490 P C 1.382 178.679 177.300 -0.006 0.000 1.150 490 P CA 1.348 64.498 63.100 0.083 0.000 0.814 490 P CB 0.056 31.862 31.700 0.176 0.000 0.787 491 I N -1.192 119.298 120.570 -0.133 0.000 2.252 491 I HA -0.187 3.984 4.170 0.002 0.000 0.245 491 I C 2.191 178.193 176.117 -0.191 0.000 1.102 491 I CA 1.214 62.307 61.300 -0.346 0.000 1.385 491 I CB -0.613 37.037 38.000 -0.583 0.000 1.064 491 I HN -0.188 nan 8.210 nan 0.000 0.414 492 V N 0.784 120.577 119.914 -0.201 0.000 2.295 492 V HA -0.279 3.842 4.120 0.002 0.000 0.246 492 V C 2.190 178.205 176.094 -0.132 0.000 1.049 492 V CA 1.804 63.975 62.300 -0.215 0.000 1.024 492 V CB -0.613 30.976 31.823 -0.391 0.000 0.648 492 V HN 0.370 nan 8.190 nan 0.000 0.447 493 K N 0.822 121.162 120.400 -0.099 0.000 2.515 493 K HA -0.095 4.227 4.320 0.002 0.000 0.196 493 K C 2.179 178.763 176.600 -0.027 0.000 1.038 493 K CA 1.179 57.431 56.287 -0.058 0.000 0.967 493 K CB -0.237 32.243 32.500 -0.033 0.000 0.780 493 K HN 0.668 nan 8.250 nan 0.000 0.483 494 S N 0.731 116.423 115.700 -0.014 0.000 2.419 494 S HA -0.087 4.385 4.470 0.002 0.000 0.233 494 S C 0.895 175.496 174.600 0.001 0.000 1.016 494 S CA 0.449 58.669 58.200 0.033 0.000 0.974 494 S CB -0.370 62.875 63.200 0.074 0.000 0.786 494 S HN 0.153 nan 8.310 nan 0.000 0.492 495 I N 1.953 122.494 120.570 -0.047 0.000 2.337 495 I HA 0.306 4.477 4.170 0.002 0.000 0.291 495 I C 1.391 177.442 176.117 -0.110 0.000 1.046 495 I CA -0.236 61.004 61.300 -0.101 0.000 1.324 495 I CB 1.238 39.138 38.000 -0.167 0.000 1.409 495 I HN 0.233 nan 8.210 nan 0.000 0.494 496 A N 5.321 128.082 122.820 -0.099 0.000 1.970 496 A HA -0.104 4.217 4.320 0.002 0.000 0.216 496 A C 1.082 178.602 177.584 -0.107 0.000 1.170 496 A CA 0.756 52.747 52.037 -0.076 0.000 0.645 496 A CB -0.372 18.607 19.000 -0.035 0.000 0.816 496 A HN 0.815 nan 8.150 nan 0.000 0.447 497 N N 0.289 118.874 118.700 -0.193 0.000 2.414 497 N HA 0.251 4.993 4.740 0.002 0.000 0.256 497 N C -1.860 173.501 175.510 -0.249 0.000 1.029 497 N CA -1.863 51.060 53.050 -0.212 0.000 0.948 497 N CB 1.551 39.877 38.487 -0.268 0.000 1.102 497 N HN -0.035 nan 8.380 nan 0.000 0.496 498 P HA -0.138 nan 4.420 nan 0.000 0.219 498 P C 0.248 177.478 177.300 -0.117 0.000 1.146 498 P CA 1.266 64.298 63.100 -0.113 0.000 0.808 498 P CB 0.329 31.992 31.700 -0.061 0.000 0.779 499 E N 0.055 120.188 120.200 -0.112 0.000 2.150 499 E HA -0.061 4.291 4.350 0.002 0.000 0.193 499 E C 2.255 178.769 176.600 -0.144 0.000 0.985 499 E CA 1.222 57.608 56.400 -0.024 0.000 0.814 499 E CB -0.601 29.200 29.700 0.169 0.000 0.752 499 E HN 0.195 nan 8.360 nan 0.000 0.466 500 A N 0.526 122.984 122.820 -0.603 0.000 1.929 500 A HA -0.103 4.218 4.320 0.002 0.000 0.216 500 A C 2.418 179.801 177.584 -0.336 0.000 1.176 500 A CA 0.873 52.403 52.037 -0.845 0.000 0.628 500 A CB -0.518 17.492 19.000 -1.650 0.000 0.816 500 A HN 0.126 nan 8.150 nan 0.000 0.444 501 V N 0.172 119.932 119.914 -0.257 0.000 2.332 501 V HA -0.284 3.838 4.120 0.002 0.000 0.248 501 V C 2.701 178.772 176.094 -0.038 0.000 1.055 501 V CA 2.054 64.278 62.300 -0.125 0.000 1.038 501 V CB -0.759 30.988 31.823 -0.126 0.000 0.651 501 V HN 0.528 nan 8.190 nan 0.000 0.450 502 Q N -0.282 119.498 119.800 -0.032 0.000 2.197 502 Q HA -0.263 4.079 4.340 0.002 0.000 0.207 502 Q C 2.248 178.281 176.000 0.056 0.000 0.984 502 Q CA 1.613 57.429 55.803 0.023 0.000 0.869 502 Q CB -0.412 28.344 28.738 0.031 0.000 0.906 502 Q HN 0.693 nan 8.270 nan 0.000 0.426 503 Q N -0.307 119.526 119.800 0.055 0.000 2.291 503 Q HA -0.042 4.299 4.340 0.002 0.000 0.206 503 Q C 1.683 177.746 176.000 0.105 0.000 0.976 503 Q CA 0.568 56.413 55.803 0.069 0.000 0.875 503 Q CB 0.132 28.930 28.738 0.101 0.000 0.927 503 Q HN 0.373 nan 8.270 nan 0.000 0.450 504 L N 0.139 121.454 121.223 0.154 0.000 2.592 504 L HA 0.184 4.526 4.340 0.002 0.000 0.227 504 L C 0.446 177.455 176.870 0.232 0.000 1.127 504 L CA -0.115 54.883 54.840 0.263 0.000 0.884 504 L CB 0.328 42.518 42.059 0.218 0.000 1.065 504 L HN 0.087 nan 8.230 nan 0.000 0.457 505 I N 1.009 121.692 120.570 0.188 0.000 2.304 505 I HA 0.255 4.426 4.170 0.002 0.000 0.291 505 I C 0.655 176.858 176.117 0.144 0.000 1.018 505 I CA -0.385 60.986 61.300 0.119 0.000 1.260 505 I CB 1.311 39.377 38.000 0.110 0.000 1.390 505 I HN -0.035 nan 8.210 nan 0.000 0.475 506 A N 8.083 130.932 122.820 0.047 0.000 2.440 506 A HA 0.380 4.701 4.320 0.002 0.000 0.251 506 A C -0.058 177.691 177.584 0.275 0.000 1.089 506 A CA -0.418 51.718 52.037 0.164 0.000 0.779 506 A CB 0.284 19.251 19.000 -0.054 0.000 1.022 506 A HN 0.595 nan 8.150 nan 0.000 0.492 507 K N 2.072 122.633 120.400 0.268 0.000 2.159 507 K HA 0.324 4.645 4.320 0.002 0.000 0.266 507 K C -0.584 176.093 176.600 0.129 0.000 0.975 507 K CA -0.875 55.538 56.287 0.210 0.000 0.865 507 K CB 1.851 34.420 32.500 0.116 0.000 1.087 507 K HN 0.595 nan 8.250 nan 0.000 0.446 508 L N 2.301 123.513 121.223 -0.017 0.000 2.578 508 L HA -0.065 4.276 4.340 0.002 0.000 0.279 508 L C -0.154 176.587 176.870 -0.214 0.000 1.227 508 L CA 0.965 55.550 54.840 -0.424 0.000 0.900 508 L CB -0.032 41.866 42.059 -0.268 0.000 1.144 508 L HN 0.519 nan 8.230 nan 0.000 0.496 509 D N 4.937 125.183 120.400 -0.257 0.000 2.432 509 D HA 0.178 4.820 4.640 0.002 0.000 0.265 509 D C 0.826 177.064 176.300 -0.104 0.000 1.160 509 D CA -0.369 53.563 54.000 -0.113 0.000 0.911 509 D CB 0.684 41.453 40.800 -0.052 0.000 1.052 509 D HN 0.481 nan 8.370 nan 0.000 0.508 510 M N 1.188 120.735 119.600 -0.087 0.000 2.213 510 M HA -0.098 4.384 4.480 0.002 0.000 0.263 510 M C 1.212 177.485 176.300 -0.044 0.000 1.062 510 M CA 0.818 56.079 55.300 -0.065 0.000 1.105 510 M CB -0.663 31.906 32.600 -0.052 0.000 1.385 510 M HN 0.312 nan 8.290 nan 0.000 0.417 511 N N 0.741 119.418 118.700 -0.038 0.000 2.309 511 N HA -0.120 4.621 4.740 0.002 0.000 0.182 511 N C 1.164 176.656 175.510 -0.031 0.000 1.018 511 N CA 0.936 53.968 53.050 -0.030 0.000 0.876 511 N CB -0.380 38.091 38.487 -0.026 0.000 0.972 511 N HN 0.368 nan 8.380 nan 0.000 0.434 512 N N 0.227 118.908 118.700 -0.032 0.000 2.299 512 N HA 0.157 4.898 4.740 0.002 0.000 0.187 512 N C -0.155 175.345 175.510 -0.015 0.000 1.099 512 N CA -0.129 52.906 53.050 -0.025 0.000 0.867 512 N CB 0.310 38.786 38.487 -0.018 0.000 0.974 512 N HN 0.132 nan 8.380 nan 0.000 0.477 513 A N 0.389 123.195 122.820 -0.023 0.000 2.386 513 A HA 0.318 4.639 4.320 0.002 0.000 0.248 513 A C -0.036 177.543 177.584 -0.008 0.000 1.082 513 A CA -0.160 51.868 52.037 -0.015 0.000 0.789 513 A CB 0.151 19.133 19.000 -0.030 0.000 1.025 513 A HN 0.162 nan 8.150 nan 0.000 0.490 514 N N 1.804 120.504 118.700 0.000 0.000 2.527 514 N HA 0.392 5.133 4.740 0.002 0.000 0.236 514 N C -2.850 172.659 175.510 -0.001 0.000 0.999 514 N CA -1.503 51.548 53.050 0.002 0.000 0.935 514 N CB 0.885 39.378 38.487 0.009 0.000 1.132 514 N HN 0.278 nan 8.380 nan 0.000 0.511 515 P HA -0.056 nan 4.420 nan 0.000 0.264 515 P C 0.530 177.829 177.300 -0.003 0.000 1.173 515 P CA 0.292 63.389 63.100 -0.005 0.000 0.761 515 P CB 0.386 32.082 31.700 -0.006 0.000 0.794 516 M N -0.560 119.038 119.600 -0.003 0.000 2.763 516 M HA -0.275 4.206 4.480 0.002 0.000 0.178 516 M C 0.400 176.700 176.300 -0.000 0.000 0.620 516 M CA 1.486 56.784 55.300 -0.002 0.000 0.594 516 M CB -1.997 30.602 32.600 -0.002 0.000 2.167 516 M HN 0.504 nan 8.290 nan 0.000 0.512 517 D N -0.419 119.982 120.400 0.002 0.000 3.163 517 D HA 0.250 4.891 4.640 0.002 0.000 0.228 517 D C 0.216 176.521 176.300 0.009 0.000 1.521 517 D CA 1.560 55.563 54.000 0.005 0.000 1.334 517 D CB 0.777 41.582 40.800 0.007 0.000 1.126 517 D HN 0.582 nan 8.370 nan 0.000 0.304 518 C N 0.501 119.809 119.300 0.013 0.000 3.239 518 C HA 0.780 5.242 4.460 0.002 0.000 0.317 518 C C -0.182 174.822 174.990 0.023 0.000 1.310 518 C CA -1.284 57.748 59.018 0.023 0.000 1.371 518 C CB 0.261 28.023 27.740 0.036 0.000 1.714 518 C HN 0.339 nan 8.230 nan 0.000 0.473 519 L N 1.757 123.000 121.223 0.034 0.000 2.472 519 L HA 0.834 5.175 4.340 0.002 0.000 0.256 519 L C 0.675 177.571 176.870 0.042 0.000 1.111 519 L CA -0.067 54.780 54.840 0.012 0.000 0.800 519 L CB 1.196 43.258 42.059 0.006 0.000 1.286 519 L HN 1.110 nan 8.230 nan 0.000 0.479 520 A N -0.053 122.744 122.820 -0.038 0.000 2.539 520 A HA 0.734 5.056 4.320 0.002 0.000 0.296 520 A C -1.961 175.541 177.584 -0.136 0.000 1.073 520 A CA -0.355 51.701 52.037 0.031 0.000 0.700 520 A CB 1.260 20.278 19.000 0.029 0.000 1.296 520 A HN 0.478 nan 8.150 nan 0.000 0.405 521 Y N -0.066 120.315 120.300 0.136 0.000 2.462 521 Y HA 0.681 5.233 4.550 0.002 0.000 0.346 521 Y C 0.284 176.264 175.900 0.134 0.000 0.976 521 Y CA -0.458 57.733 58.100 0.151 0.000 1.044 521 Y CB 2.183 40.773 38.460 0.218 0.000 1.230 521 Y HN 0.781 nan 8.280 nan 0.000 0.455 522 R N 2.710 123.356 120.500 0.243 0.000 2.294 522 R HA 0.549 4.891 4.340 0.002 0.000 0.319 522 R C -2.196 174.266 176.300 0.270 0.000 0.984 522 R CA -0.481 55.731 56.100 0.187 0.000 0.861 522 R CB 0.377 30.741 30.300 0.106 0.000 1.104 522 R HN 0.551 nan 8.270 nan 0.000 0.451 523 F N 4.235 124.223 119.950 0.063 0.000 2.828 523 F HA 0.393 4.921 4.527 0.002 0.000 0.355 523 F C -1.388 174.453 175.800 0.070 0.000 1.200 523 F CA -0.932 57.081 58.000 0.020 0.000 1.062 523 F CB 1.200 40.163 39.000 -0.062 0.000 1.351 523 F HN 0.552 nan 8.300 nan 0.000 0.504 524 D N 5.988 126.194 120.400 -0.324 0.000 2.193 524 D HA 0.548 5.189 4.640 0.002 0.000 0.249 524 D C -0.325 175.645 176.300 -0.549 0.000 1.034 524 D CA 0.117 53.956 54.000 -0.268 0.000 0.902 524 D CB 2.399 43.105 40.800 -0.158 0.000 1.182 524 D HN 0.413 nan 8.370 nan 0.000 0.436 525 I N 0.799 121.163 120.570 -0.342 0.000 2.509 525 I HA 0.299 4.470 4.170 0.002 0.000 0.293 525 I C -0.650 175.370 176.117 -0.162 0.000 1.020 525 I CA -0.981 60.116 61.300 -0.340 0.000 1.088 525 I CB 2.268 40.115 38.000 -0.255 0.000 1.267 525 I HN -0.083 nan 8.210 nan 0.000 0.430 526 V N 6.557 126.397 119.914 -0.122 0.000 2.448 526 V HA 0.477 4.598 4.120 0.002 0.000 0.295 526 V C -0.007 176.076 176.094 -0.017 0.000 1.025 526 V CA -0.563 61.698 62.300 -0.065 0.000 0.859 526 V CB 1.590 33.368 31.823 -0.075 0.000 0.988 526 V HN 0.468 nan 8.190 nan 0.000 0.431 527 L N 3.804 125.032 121.223 0.009 0.000 2.352 527 L HA 0.618 4.960 4.340 0.002 0.000 0.269 527 L C 0.632 177.540 176.870 0.064 0.000 1.034 527 L CA -1.016 53.853 54.840 0.049 0.000 0.806 527 L CB 1.325 43.421 42.059 0.062 0.000 1.244 527 L HN 0.558 nan 8.230 nan 0.000 0.447 528 R N 0.544 121.101 120.500 0.095 0.000 2.566 528 R HA 0.051 4.393 4.340 0.002 0.000 0.273 528 R C 0.369 176.791 176.300 0.204 0.000 0.981 528 R CA 0.076 56.255 56.100 0.131 0.000 1.091 528 R CB -0.042 30.360 30.300 0.170 0.000 0.924 528 R HN 0.820 nan 8.270 nan 0.000 0.411 529 G N 1.619 110.477 108.800 0.096 0.000 2.432 529 G HA2 -0.021 3.940 3.960 0.002 0.000 0.239 529 G HA3 -0.021 3.940 3.960 0.002 0.000 0.239 529 G C -0.602 174.468 174.900 0.283 0.000 1.291 529 G CA -0.324 44.847 45.100 0.118 0.000 0.863 529 G HN 0.573 nan 8.290 nan 0.000 0.560 530 Q N 1.039 120.995 119.800 0.259 0.000 2.333 530 Q HA 0.476 4.818 4.340 0.002 0.000 0.268 530 Q C 0.138 176.029 176.000 -0.182 0.000 1.007 530 Q CA -0.895 54.794 55.803 -0.190 0.000 0.810 530 Q CB 1.005 29.613 28.738 -0.216 0.000 1.264 530 Q HN 0.768 nan 8.270 nan 0.000 0.452 531 R N 0.420 120.758 120.500 -0.269 0.000 2.892 531 R HA 0.778 5.120 4.340 0.002 0.000 0.265 531 R C -0.980 175.144 176.300 -0.293 0.000 1.025 531 R CA -0.833 55.093 56.100 -0.291 0.000 0.982 531 R CB 0.832 31.003 30.300 -0.216 0.000 1.185 531 R HN 0.348 nan 8.270 nan 0.000 0.484 532 K N 0.551 120.798 120.400 -0.255 0.000 2.144 532 K HA 0.268 4.590 4.320 0.002 0.000 0.270 532 K C 0.272 176.719 176.600 -0.256 0.000 1.005 532 K CA -0.127 56.033 56.287 -0.213 0.000 0.932 532 K CB 0.520 32.925 32.500 -0.159 0.000 1.021 532 K HN 0.795 nan 8.250 nan 0.000 0.462 533 T N -0.318 114.111 114.554 -0.208 0.000 2.860 533 T HA 0.496 4.848 4.350 0.002 0.000 0.299 533 T C 0.063 174.658 174.700 -0.175 0.000 1.045 533 T CA 0.177 62.145 62.100 -0.220 0.000 1.071 533 T CB 0.120 68.923 68.868 -0.109 0.000 0.985 533 T HN 1.095 nan 8.240 nan 0.000 0.537 534 H N -1.197 117.861 119.070 -0.021 0.000 3.046 534 H HA 0.447 5.004 4.556 0.002 0.000 0.363 534 H C -0.252 175.130 175.328 0.091 0.000 1.203 534 H CA -2.515 53.493 56.048 -0.067 0.000 1.169 534 H CB -0.272 29.470 29.762 -0.034 0.000 1.851 534 H HN 0.579 nan 8.280 nan 0.000 0.546 535 F N -0.893 119.156 119.950 0.165 0.000 3.099 535 F HA -0.290 4.239 4.527 0.002 0.000 0.276 535 F C 0.705 176.554 175.800 0.082 0.000 0.914 535 F CA 1.361 59.408 58.000 0.079 0.000 0.948 535 F CB -1.598 37.412 39.000 0.017 0.000 0.983 535 F HN 0.676 nan 8.300 nan 0.000 0.638 536 E N 0.000 120.314 120.200 0.189 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.476 56.400 0.126 0.000 0.976 536 E CB 0.000 29.743 29.700 0.071 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440