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 3pcc_1_Q 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 0.000 177.296 177.300 -0.007 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.048 122.862 122.820 -0.009 0.000 2.366 302 A HA 0.632 4.953 4.320 0.002 0.000 0.249 302 A C 0.279 177.864 177.584 0.001 0.000 1.084 302 A CA 0.798 52.832 52.037 -0.005 0.000 0.794 302 A CB -0.228 18.768 19.000 -0.007 0.000 1.034 302 A HN 1.057 nan 8.150 nan 0.000 0.491 303 Q N -0.046 119.757 119.800 0.005 0.000 2.423 303 Q HA 0.523 4.864 4.340 0.002 0.000 0.278 303 Q C -0.976 175.031 176.000 0.011 0.000 1.097 303 Q CA -0.210 55.596 55.803 0.004 0.000 0.809 303 Q CB 1.244 29.981 28.738 -0.003 0.000 1.391 303 Q HN 0.893 nan 8.270 nan 0.000 0.428 304 D N 0.462 120.867 120.400 0.009 0.000 2.470 304 D HA 0.183 4.824 4.640 0.002 0.000 0.226 304 D C 0.302 176.596 176.300 -0.009 0.000 1.196 304 D CA 0.310 54.317 54.000 0.013 0.000 0.979 304 D CB 0.120 40.928 40.800 0.013 0.000 1.059 304 D HN 0.618 nan 8.370 nan 0.000 0.515 305 N N 0.476 119.164 118.700 -0.020 0.000 2.210 305 N HA 0.107 4.848 4.740 0.002 0.000 0.203 305 N C -0.281 175.170 175.510 -0.099 0.000 1.175 305 N CA -0.436 52.583 53.050 -0.053 0.000 0.894 305 N CB 0.749 39.209 38.487 -0.045 0.000 1.041 305 N HN 0.007 nan 8.380 nan 0.000 0.506 306 S N 0.015 115.645 115.700 -0.117 0.000 2.607 306 S HA 0.607 5.078 4.470 0.002 0.000 0.303 306 S C -0.809 173.627 174.600 -0.273 0.000 1.086 306 S CA -0.761 57.281 58.200 -0.263 0.000 0.995 306 S CB 1.512 64.501 63.200 -0.351 0.000 1.084 306 S HN 0.058 nan 8.310 nan 0.000 0.507 307 R N 0.914 121.160 120.500 -0.423 0.000 2.750 307 R HA 0.567 4.908 4.340 0.002 0.000 0.281 307 R C -1.638 174.372 176.300 -0.482 0.000 0.972 307 R CA -0.529 55.406 56.100 -0.275 0.000 0.912 307 R CB 0.921 31.119 30.300 -0.170 0.000 1.187 307 R HN 0.516 nan 8.270 nan 0.000 0.464 308 F N 0.184 120.148 119.950 0.024 0.000 2.508 308 F HA 0.361 4.889 4.527 0.001 0.000 0.325 308 F C 0.585 176.412 175.800 0.045 0.000 1.090 308 F CA -1.086 56.941 58.000 0.046 0.000 0.945 308 F CB 1.477 40.501 39.000 0.040 0.000 1.156 308 F HN 0.003 nan 8.300 nan 0.000 0.463 309 V N 4.741 124.783 119.914 0.212 0.000 2.617 309 V HA -0.075 4.046 4.120 0.002 0.000 0.304 309 V C 0.587 176.749 176.094 0.113 0.000 1.040 309 V CA -0.284 62.084 62.300 0.114 0.000 1.149 309 V CB -0.287 31.554 31.823 0.029 0.000 0.914 309 V HN 0.341 nan 8.190 nan 0.000 0.487 310 I N 5.326 125.945 120.570 0.082 0.000 2.775 310 I HA 0.067 4.238 4.170 0.002 0.000 0.290 310 I C 1.144 177.304 176.117 0.072 0.000 1.203 310 I CA 0.413 61.758 61.300 0.076 0.000 1.433 310 I CB -0.339 37.696 38.000 0.060 0.000 1.354 310 I HN 0.640 nan 8.210 nan 0.000 0.579 311 R N 3.336 123.888 120.500 0.087 0.000 2.643 311 R HA 0.010 4.351 4.340 0.002 0.000 0.270 311 R C -0.120 176.262 176.300 0.135 0.000 1.061 311 R CA -0.299 55.877 56.100 0.127 0.000 1.107 311 R CB 0.348 30.719 30.300 0.119 0.000 0.999 311 R HN 0.473 nan 8.270 nan 0.000 0.460 312 D N 2.140 122.647 120.400 0.178 0.000 2.428 312 D HA 0.071 4.712 4.640 0.002 0.000 0.221 312 D C 0.399 176.869 176.300 0.284 0.000 1.123 312 D CA -0.183 53.914 54.000 0.162 0.000 0.869 312 D CB 0.603 41.441 40.800 0.063 0.000 1.032 312 D HN 0.334 nan 8.370 nan 0.000 0.506 313 R N 2.460 123.087 120.500 0.212 0.000 2.339 313 R HA 0.082 4.423 4.340 0.002 0.000 0.199 313 R C 0.775 177.188 176.300 0.188 0.000 1.018 313 R CA 0.214 56.440 56.100 0.209 0.000 1.036 313 R CB 0.254 30.630 30.300 0.127 0.000 0.899 313 R HN 0.317 nan 8.270 nan 0.000 0.473 314 N N -0.629 118.183 118.700 0.187 0.000 2.254 314 N HA -0.073 4.668 4.740 0.002 0.000 0.190 314 N C 0.683 176.319 175.510 0.210 0.000 1.107 314 N CA 0.303 53.448 53.050 0.159 0.000 0.869 314 N CB 0.296 38.858 38.487 0.125 0.000 0.983 314 N HN 0.405 nan 8.380 nan 0.000 0.487 315 W N 1.603 122.912 121.300 0.015 0.000 2.580 315 W HA 0.051 4.711 4.660 -0.000 0.000 0.287 315 W C 0.360 176.828 176.519 -0.085 0.000 1.175 315 W CA 0.594 57.902 57.345 -0.062 0.000 1.409 315 W CB -0.141 29.244 29.460 -0.124 0.000 1.101 315 W HN -0.030 nan 8.180 nan 0.000 0.558 316 H N 1.691 120.864 119.070 0.172 0.000 2.671 316 H HA 0.103 4.661 4.556 0.002 0.000 0.372 316 H C -1.752 173.583 175.328 0.012 0.000 1.227 316 H CA -0.678 55.404 56.048 0.057 0.000 1.426 316 H CB 0.018 29.844 29.762 0.107 0.000 1.480 316 H HN -0.116 nan 8.280 nan 0.000 0.611 317 P HA 0.029 nan 4.420 nan 0.000 0.272 317 P C 0.036 177.396 177.300 0.100 0.000 1.223 317 P CA -0.340 62.807 63.100 0.078 0.000 0.784 317 P CB 1.194 32.941 31.700 0.078 0.000 0.923 318 K N 1.029 121.474 120.400 0.076 0.000 2.117 318 K HA 0.351 4.672 4.320 0.002 0.000 0.240 318 K C 1.505 178.144 176.600 0.065 0.000 1.031 318 K CA -0.462 55.867 56.287 0.069 0.000 0.909 318 K CB 0.247 32.780 32.500 0.055 0.000 1.097 318 K HN 0.429 nan 8.250 nan 0.000 0.492 319 A N 0.712 123.561 122.820 0.048 0.000 1.855 319 A HA -0.085 4.236 4.320 0.002 0.000 0.215 319 A C 0.767 178.368 177.584 0.028 0.000 1.191 319 A CA 1.023 53.082 52.037 0.036 0.000 0.613 319 A CB -0.202 18.811 19.000 0.021 0.000 0.829 319 A HN 0.387 nan 8.150 nan 0.000 0.442 320 L N 1.999 123.237 121.223 0.026 0.000 2.259 320 L HA 0.437 4.779 4.340 0.002 0.000 0.288 320 L C -0.076 176.816 176.870 0.037 0.000 1.051 320 L CA 0.639 55.491 54.840 0.019 0.000 0.824 320 L CB 0.679 42.745 42.059 0.012 0.000 1.206 320 L HN 0.253 nan 8.230 nan 0.000 0.429 321 T N 2.768 117.354 114.554 0.053 0.000 3.226 321 T HA 0.396 4.747 4.350 0.002 0.000 0.378 321 T C -1.927 172.826 174.700 0.089 0.000 1.380 321 T CA -1.572 60.577 62.100 0.081 0.000 1.396 321 T CB 0.870 69.811 68.868 0.121 0.000 1.044 321 T HN 0.370 nan 8.240 nan 0.000 0.586 322 P HA -0.174 nan 4.420 nan 0.000 0.218 322 P C 1.048 178.387 177.300 0.064 0.000 1.150 322 P CA 1.236 64.361 63.100 0.041 0.000 0.841 322 P CB 0.140 31.854 31.700 0.022 0.000 0.784 323 D N -2.449 118.002 120.400 0.085 0.000 2.178 323 D HA -0.151 4.490 4.640 0.002 0.000 0.201 323 D C 0.632 177.041 176.300 0.182 0.000 0.980 323 D CA 0.897 54.953 54.000 0.094 0.000 0.842 323 D CB -0.716 40.126 40.800 0.069 0.000 0.948 323 D HN 0.215 nan 8.370 nan 0.000 0.472 324 Y N 2.525 122.865 120.300 0.067 0.000 2.600 324 Y HA 0.142 4.694 4.550 0.002 0.000 0.351 324 Y C 1.085 177.039 175.900 0.089 0.000 1.042 324 Y CA -0.933 57.249 58.100 0.136 0.000 1.333 324 Y CB -0.249 38.296 38.460 0.142 0.000 1.172 324 Y HN -0.220 nan 8.280 nan 0.000 0.517 325 K N 1.834 122.348 120.400 0.190 0.000 2.034 325 K HA -0.190 4.131 4.320 0.002 0.000 0.214 325 K C 1.713 178.256 176.600 -0.095 0.000 1.051 325 K CA 2.327 58.623 56.287 0.016 0.000 0.931 325 K CB -0.147 32.355 32.500 0.003 0.000 0.715 325 K HN 0.545 nan 8.250 nan 0.000 0.446 326 T N 0.919 115.371 114.554 -0.170 0.000 2.822 326 T HA -0.158 4.194 4.350 0.002 0.000 0.270 326 T C 1.995 176.500 174.700 -0.326 0.000 1.064 326 T CA 1.640 63.599 62.100 -0.234 0.000 1.131 326 T CB -0.321 68.434 68.868 -0.188 0.000 0.858 326 T HN 0.437 nan 8.240 nan 0.000 0.483 327 S N 0.824 116.232 115.700 -0.487 0.000 2.447 327 S HA -0.009 4.462 4.470 0.002 0.000 0.233 327 S C 1.957 176.474 174.600 -0.138 0.000 1.006 327 S CA 0.430 58.445 58.200 -0.308 0.000 0.957 327 S CB -0.675 62.366 63.200 -0.265 0.000 0.773 327 S HN 0.508 nan 8.310 nan 0.000 0.507 328 I N 2.052 122.559 120.570 -0.106 0.000 2.142 328 I HA -0.138 4.033 4.170 0.002 0.000 0.240 328 I C 2.941 179.028 176.117 -0.049 0.000 1.078 328 I CA 1.532 62.798 61.300 -0.056 0.000 1.343 328 I CB -0.476 37.500 38.000 -0.039 0.000 1.046 328 I HN 0.466 nan 8.210 nan 0.000 0.405 329 A N 0.078 122.865 122.820 -0.056 0.000 2.169 329 A HA 0.043 4.364 4.320 0.002 0.000 0.212 329 A C 1.840 179.397 177.584 -0.044 0.000 1.153 329 A CA 0.503 52.515 52.037 -0.042 0.000 0.756 329 A CB -0.263 18.715 19.000 -0.037 0.000 0.813 329 A HN 0.347 nan 8.150 nan 0.000 0.471 330 R N 0.551 121.014 120.500 -0.062 0.000 2.609 330 R HA 0.173 4.514 4.340 0.002 0.000 0.326 330 R C -0.520 175.755 176.300 -0.043 0.000 1.090 330 R CA 0.382 56.450 56.100 -0.053 0.000 1.072 330 R CB 0.305 30.565 30.300 -0.067 0.000 1.330 330 R HN 0.474 nan 8.270 nan 0.000 0.572 331 S N 0.434 116.113 115.700 -0.035 0.000 2.513 331 S HA 0.584 5.055 4.470 0.002 0.000 0.299 331 S C -2.467 172.126 174.600 -0.011 0.000 1.087 331 S CA -1.721 56.467 58.200 -0.019 0.000 1.012 331 S CB 2.060 65.250 63.200 -0.017 0.000 1.044 331 S HN -0.088 nan 8.310 nan 0.000 0.485 332 P HA 0.366 nan 4.420 nan 0.000 0.271 332 P C 0.101 177.401 177.300 0.001 0.000 1.218 332 P CA -0.588 62.511 63.100 -0.001 0.000 0.780 332 P CB 0.632 32.334 31.700 0.002 0.000 0.901 333 R N -0.072 120.429 120.500 0.001 0.000 2.254 333 R HA 0.131 4.472 4.340 0.002 0.000 0.193 333 R C 0.719 177.022 176.300 0.005 0.000 0.929 333 R CA 0.372 56.473 56.100 0.003 0.000 1.038 333 R CB 0.147 30.447 30.300 0.001 0.000 1.009 333 R HN 0.572 nan 8.270 nan 0.000 0.512 334 Q N 0.523 120.326 119.800 0.005 0.000 2.312 334 Q HA 0.420 4.761 4.340 0.002 0.000 0.236 334 Q C -0.242 175.764 176.000 0.009 0.000 0.965 334 Q CA -0.254 55.553 55.803 0.007 0.000 0.894 334 Q CB 1.204 29.946 28.738 0.006 0.000 1.225 334 Q HN 0.061 nan 8.270 nan 0.000 0.478 335 A N 1.720 124.547 122.820 0.011 0.000 2.351 335 A HA 0.391 4.712 4.320 0.002 0.000 0.257 335 A C 0.045 177.637 177.584 0.013 0.000 1.087 335 A CA -0.452 51.593 52.037 0.013 0.000 0.798 335 A CB 0.150 19.159 19.000 0.015 0.000 1.033 335 A HN 0.661 nan 8.150 nan 0.000 0.488 336 L N 1.251 122.483 121.223 0.015 0.000 2.452 336 L HA 0.230 4.571 4.340 0.002 0.000 0.267 336 L C -0.216 176.662 176.870 0.015 0.000 1.188 336 L CA -0.477 54.371 54.840 0.014 0.000 0.821 336 L CB 0.690 42.758 42.059 0.015 0.000 1.102 336 L HN 0.392 nan 8.230 nan 0.000 0.470 337 V N 1.916 121.838 119.914 0.013 0.000 2.383 337 V HA 0.151 4.272 4.120 0.002 0.000 0.275 337 V C 0.308 176.412 176.094 0.017 0.000 1.036 337 V CA -0.310 61.999 62.300 0.014 0.000 0.889 337 V CB 1.312 33.142 31.823 0.012 0.000 0.985 337 V HN 0.784 nan 8.190 nan 0.000 0.459 338 S N 6.414 122.125 115.700 0.019 0.000 2.545 338 S HA 0.677 5.148 4.470 0.002 0.000 0.275 338 S C -0.153 174.460 174.600 0.022 0.000 1.299 338 S CA -0.317 57.897 58.200 0.023 0.000 1.048 338 S CB 0.580 63.796 63.200 0.026 0.000 0.938 338 S HN 0.693 nan 8.310 nan 0.000 0.496 339 I N 0.187 120.772 120.570 0.025 0.000 2.865 339 I HA 0.685 4.856 4.170 0.002 0.000 0.302 339 I C -2.654 173.481 176.117 0.031 0.000 1.140 339 I CA -2.629 58.686 61.300 0.025 0.000 1.021 339 I CB 1.550 39.562 38.000 0.021 0.000 1.233 339 I HN 0.331 nan 8.210 nan 0.000 0.427 340 P HA 0.242 nan 4.420 nan 0.000 0.275 340 P C -1.157 176.167 177.300 0.040 0.000 1.228 340 P CA -0.177 62.944 63.100 0.036 0.000 0.786 340 P CB 0.717 32.437 31.700 0.032 0.000 0.927 341 Q N 0.671 120.502 119.800 0.051 0.000 2.332 341 Q HA 0.372 4.713 4.340 0.002 0.000 0.263 341 Q C 0.423 176.454 176.000 0.052 0.000 0.979 341 Q CA 0.083 55.924 55.803 0.064 0.000 0.885 341 Q CB 0.682 29.479 28.738 0.098 0.000 1.218 341 Q HN 0.654 nan 8.270 nan 0.000 0.405 342 S N 1.259 116.990 115.700 0.051 0.000 2.740 342 S HA 0.364 4.835 4.470 0.002 0.000 0.300 342 S C 0.642 175.269 174.600 0.046 0.000 1.147 342 S CA -0.919 57.304 58.200 0.039 0.000 0.871 342 S CB 0.629 63.846 63.200 0.029 0.000 1.173 342 S HN 0.785 nan 8.310 nan 0.000 0.510 343 I N 1.275 121.866 120.570 0.035 0.000 2.399 343 I HA -0.173 3.998 4.170 0.002 0.000 0.254 343 I C 2.003 178.139 176.117 0.032 0.000 1.146 343 I CA 1.572 62.893 61.300 0.034 0.000 1.412 343 I CB -0.359 37.654 38.000 0.021 0.000 1.076 343 I HN 0.751 nan 8.210 nan 0.000 0.432 344 S N 0.463 116.179 115.700 0.026 0.000 2.368 344 S HA -0.181 4.290 4.470 0.002 0.000 0.224 344 S C 1.641 176.252 174.600 0.018 0.000 1.029 344 S CA 1.628 59.839 58.200 0.018 0.000 0.988 344 S CB -0.092 63.117 63.200 0.015 0.000 0.838 344 S HN 0.523 nan 8.310 nan 0.000 0.462 345 E N 0.081 120.299 120.200 0.029 0.000 2.340 345 E HA 0.031 4.382 4.350 0.002 0.000 0.194 345 E C 1.978 178.598 176.600 0.033 0.000 0.996 345 E CA 0.942 57.355 56.400 0.022 0.000 0.869 345 E CB -0.070 29.651 29.700 0.035 0.000 0.835 345 E HN 0.584 nan 8.360 nan 0.000 0.493 346 T N -1.769 112.847 114.554 0.102 0.000 3.144 346 T HA 0.095 4.446 4.350 0.002 0.000 0.249 346 T C 0.734 175.549 174.700 0.192 0.000 1.089 346 T CA 0.228 62.469 62.100 0.235 0.000 0.989 346 T CB -0.317 68.717 68.868 0.278 0.000 0.992 346 T HN 0.110 nan 8.240 nan 0.000 0.540 347 T N -2.269 112.331 114.554 0.075 0.000 2.907 347 T HA 0.822 5.173 4.350 0.002 0.000 0.290 347 T C -0.076 174.621 174.700 -0.005 0.000 1.066 347 T CA -0.470 61.657 62.100 0.044 0.000 1.012 347 T CB 1.944 70.828 68.868 0.027 0.000 1.184 347 T HN 0.584 nan 8.240 nan 0.000 0.522 348 G N 0.370 109.154 108.800 -0.026 0.000 2.451 348 G HA2 0.614 4.575 3.960 0.002 0.000 0.292 348 G HA3 0.614 4.575 3.960 0.002 0.000 0.292 348 G C -3.164 171.667 174.900 -0.114 0.000 1.427 348 G CA -1.036 44.034 45.100 -0.051 0.000 0.792 348 G HN 0.800 nan 8.290 nan 0.000 0.498 349 P HA 0.233 nan 4.420 nan 0.000 0.271 349 P C -1.013 175.907 177.300 -0.632 0.000 1.216 349 P CA -0.366 62.462 63.100 -0.454 0.000 0.776 349 P CB 1.051 32.382 31.700 -0.616 0.000 0.881 350 N N 1.925 120.244 118.700 -0.635 0.000 2.417 350 N HA 0.193 4.934 4.740 0.002 0.000 0.274 350 N C -0.721 174.426 175.510 -0.604 0.000 0.987 350 N CA -0.507 52.265 53.050 -0.462 0.000 0.912 350 N CB 0.362 38.699 38.487 -0.249 0.000 1.177 350 N HN 0.145 nan 8.380 nan 0.000 0.490 351 F N 1.348 121.296 119.950 -0.005 0.000 2.639 351 F HA 0.253 4.780 4.527 0.002 0.000 0.300 351 F C 2.001 177.822 175.800 0.036 0.000 1.109 351 F CA -0.324 57.687 58.000 0.018 0.000 1.335 351 F CB 0.135 39.196 39.000 0.101 0.000 1.014 351 F HN 0.409 nan 8.300 nan 0.000 0.537 352 S N -0.731 114.971 115.700 0.004 0.000 2.402 352 S HA -0.232 4.239 4.470 0.002 0.000 0.233 352 S C 1.292 175.915 174.600 0.040 0.000 1.030 352 S CA 1.522 59.706 58.200 -0.026 0.000 1.003 352 S CB -0.549 62.513 63.200 -0.230 0.000 0.813 352 S HN 0.610 nan 8.310 nan 0.000 0.477 353 H N -0.632 118.495 119.070 0.096 0.000 2.517 353 H HA 0.339 4.896 4.556 0.002 0.000 0.282 353 H C -0.010 175.304 175.328 -0.023 0.000 1.023 353 H CA -0.748 55.326 56.048 0.043 0.000 1.169 353 H CB 0.158 29.930 29.762 0.017 0.000 1.454 353 H HN 0.153 nan 8.280 nan 0.000 0.556 354 L N 1.520 122.728 121.223 -0.025 0.000 2.426 354 L HA 0.252 4.593 4.340 0.002 0.000 0.271 354 L C 0.881 177.474 176.870 -0.462 0.000 1.169 354 L CA -0.029 54.628 54.840 -0.306 0.000 0.836 354 L CB 0.739 42.502 42.059 -0.493 0.000 1.112 354 L HN 0.142 nan 8.230 nan 0.000 0.465 355 G N 4.666 113.278 108.800 -0.314 0.000 2.639 355 G HA2 0.323 4.284 3.960 0.002 0.000 0.312 355 G HA3 0.323 4.284 3.960 0.002 0.000 0.312 355 G C -0.616 174.175 174.900 -0.182 0.000 0.911 355 G CA -0.371 44.631 45.100 -0.164 0.000 1.410 355 G HN 0.412 nan 8.290 nan 0.000 0.469 356 F N 1.522 121.495 119.950 0.038 0.000 2.399 356 F HA 0.465 4.994 4.527 0.002 0.000 0.342 356 F C 1.328 177.139 175.800 0.019 0.000 1.106 356 F CA -0.251 57.768 58.000 0.032 0.000 1.196 356 F CB 1.225 40.242 39.000 0.029 0.000 1.163 356 F HN 0.456 nan 8.300 nan 0.000 0.547 357 G N 0.626 109.552 108.800 0.210 0.000 2.539 357 G HA2 0.401 4.362 3.960 0.002 0.000 0.258 357 G HA3 0.401 4.362 3.960 0.002 0.000 0.258 357 G C 0.720 175.669 174.900 0.082 0.000 1.202 357 G CA -0.199 44.964 45.100 0.105 0.000 0.851 357 G HN 0.910 nan 8.290 nan 0.000 0.556 358 A N 0.130 122.914 122.820 -0.060 0.000 2.019 358 A HA -0.044 4.277 4.320 0.002 0.000 0.219 358 A C 1.482 178.985 177.584 -0.135 0.000 1.164 358 A CA 1.191 53.124 52.037 -0.173 0.000 0.644 358 A CB -0.299 18.500 19.000 -0.335 0.000 0.805 358 A HN 0.641 nan 8.150 nan 0.000 0.449 359 H N -0.725 118.469 119.070 0.206 0.000 2.469 359 H HA 0.149 4.706 4.556 0.002 0.000 0.286 359 H C 0.215 175.679 175.328 0.227 0.000 1.106 359 H CA -0.208 55.953 56.048 0.188 0.000 1.055 359 H CB 0.029 29.843 29.762 0.087 0.000 1.618 359 H HN 0.394 nan 8.280 nan 0.000 0.559 360 D N 0.376 121.013 120.400 0.395 0.000 2.149 360 D HA -0.146 4.495 4.640 0.002 0.000 0.198 360 D C 1.756 178.302 176.300 0.411 0.000 0.990 360 D CA 1.318 55.525 54.000 0.345 0.000 0.839 360 D CB -0.106 40.884 40.800 0.317 0.000 0.948 360 D HN 0.773 nan 8.370 nan 0.000 0.460 361 H N -2.242 116.967 119.070 0.233 0.000 2.526 361 H HA 0.252 4.809 4.556 0.002 0.000 0.274 361 H C -0.326 175.220 175.328 0.363 0.000 0.999 361 H CA -0.369 55.894 56.048 0.359 0.000 1.157 361 H CB 0.300 30.098 29.762 0.060 0.000 1.407 361 H HN -0.209 nan 8.280 nan 0.000 0.568 362 D N 1.119 121.417 120.400 -0.170 0.000 2.464 362 D HA 0.087 4.728 4.640 0.002 0.000 0.243 362 D C 0.427 176.737 176.300 0.017 0.000 1.104 362 D CA -0.644 53.264 54.000 -0.153 0.000 0.883 362 D CB 1.071 41.704 40.800 -0.278 0.000 1.050 362 D HN 0.204 nan 8.370 nan 0.000 0.524 363 L N 3.153 124.418 121.223 0.071 0.000 2.549 363 L HA -0.031 4.310 4.340 0.002 0.000 0.229 363 L C 1.931 178.880 176.870 0.131 0.000 1.158 363 L CA 0.573 55.450 54.840 0.061 0.000 0.842 363 L CB -0.276 41.817 42.059 0.057 0.000 0.952 363 L HN 0.436 nan 8.230 nan 0.000 0.452 364 L N -1.484 119.805 121.223 0.111 0.000 2.270 364 L HA -0.010 4.331 4.340 0.002 0.000 0.210 364 L C 1.806 178.706 176.870 0.050 0.000 1.104 364 L CA 1.518 56.421 54.840 0.106 0.000 0.804 364 L CB -0.161 41.939 42.059 0.067 0.000 0.937 364 L HN 0.202 nan 8.230 nan 0.000 0.450 365 L N -0.960 120.253 121.223 -0.017 0.000 2.781 365 L HA 0.158 4.499 4.340 0.002 0.000 0.245 365 L C 1.437 178.298 176.870 -0.015 0.000 1.118 365 L CA 0.077 54.864 54.840 -0.089 0.000 0.918 365 L CB -0.172 41.664 42.059 -0.371 0.000 1.246 365 L HN 0.283 nan 8.230 nan 0.000 0.526 366 N N 0.412 119.147 118.700 0.059 0.000 2.467 366 N HA -0.095 4.646 4.740 0.002 0.000 0.184 366 N C 0.303 175.887 175.510 0.124 0.000 1.106 366 N CA 0.233 53.349 53.050 0.111 0.000 0.892 366 N CB 0.023 38.592 38.487 0.137 0.000 0.969 366 N HN 0.186 nan 8.380 nan 0.000 0.454 372 L N 1.573 122.825 121.223 0.048 0.000 2.325 372 L HA 0.684 5.025 4.340 0.002 0.000 0.278 372 L C -1.869 175.037 176.870 0.059 0.000 1.023 372 L CA -1.977 52.894 54.840 0.053 0.000 0.811 372 L CB 1.550 43.626 42.059 0.029 0.000 1.249 372 L HN 0.337 nan 8.230 nan 0.000 0.431 373 P HA 0.224 nan 4.420 nan 0.000 0.272 373 P C -0.656 176.625 177.300 -0.032 0.000 1.230 373 P CA -0.069 63.062 63.100 0.052 0.000 0.788 373 P CB 0.525 32.283 31.700 0.098 0.000 0.949 374 I N 0.887 121.414 120.570 -0.072 0.000 2.396 374 I HA 0.621 4.792 4.170 0.002 0.000 0.292 374 I C 1.022 177.051 176.117 -0.147 0.000 0.999 374 I CA 0.775 62.024 61.300 -0.084 0.000 1.310 374 I CB 0.758 38.720 38.000 -0.064 0.000 1.404 374 I HN 0.627 nan 8.210 nan 0.000 0.496 375 G N 4.327 113.054 108.800 -0.122 0.000 2.369 375 G HA2 0.011 3.972 3.960 0.002 0.000 0.307 375 G HA3 0.011 3.972 3.960 0.002 0.000 0.307 375 G C -1.396 173.435 174.900 -0.115 0.000 1.327 375 G CA -1.031 43.980 45.100 -0.150 0.000 0.963 375 G HN 0.521 nan 8.290 nan 0.000 0.590 376 E N 0.775 120.903 120.200 -0.120 0.000 2.220 376 E HA 0.281 4.632 4.350 0.002 0.000 0.272 376 E C 0.411 176.979 176.600 -0.052 0.000 1.099 376 E CA -0.032 56.321 56.400 -0.077 0.000 0.907 376 E CB 0.646 30.296 29.700 -0.084 0.000 1.022 376 E HN 0.369 nan 8.360 nan 0.000 0.428 377 R N 3.505 123.994 120.500 -0.018 0.000 2.370 377 R HA 0.286 4.627 4.340 0.002 0.000 0.309 377 R C 0.264 176.598 176.300 0.057 0.000 1.059 377 R CA 0.160 56.270 56.100 0.016 0.000 0.981 377 R CB -0.003 30.309 30.300 0.019 0.000 0.972 377 R HN 0.543 nan 8.270 nan 0.000 0.437 378 I N -0.837 119.790 120.570 0.095 0.000 2.894 378 I HA 0.522 4.693 4.170 0.002 0.000 0.302 378 I C -0.835 175.397 176.117 0.191 0.000 1.188 378 I CA -1.256 60.145 61.300 0.169 0.000 1.014 378 I CB 2.090 40.250 38.000 0.266 0.000 1.242 378 I HN 0.407 nan 8.210 nan 0.000 0.430 379 I N 4.239 124.932 120.570 0.206 0.000 2.377 379 I HA 0.425 4.596 4.170 0.002 0.000 0.293 379 I C -0.669 175.621 176.117 0.289 0.000 0.987 379 I CA -1.011 60.414 61.300 0.208 0.000 1.185 379 I CB 2.015 40.095 38.000 0.133 0.000 1.341 379 I HN 0.319 nan 8.210 nan 0.000 0.455 380 V N 6.389 126.512 119.914 0.348 0.000 2.334 380 V HA 0.743 4.864 4.120 0.002 0.000 0.281 380 V C 0.122 176.429 176.094 0.356 0.000 1.016 380 V CA -0.253 62.305 62.300 0.431 0.000 0.832 380 V CB 1.047 33.184 31.823 0.523 0.000 0.999 380 V HN 0.850 nan 8.190 nan 0.000 0.439 381 A N 3.713 126.623 122.820 0.150 0.000 2.532 381 A HA 1.088 5.409 4.320 0.002 0.000 0.290 381 A C -0.023 177.365 177.584 -0.326 0.000 1.143 381 A CA -0.119 51.767 52.037 -0.251 0.000 0.728 381 A CB 2.248 21.180 19.000 -0.112 0.000 1.317 381 A HN 1.455 nan 8.150 nan 0.000 0.414 382 G N -0.514 107.905 108.800 -0.634 0.000 2.321 382 G HA2 0.511 4.472 3.960 0.002 0.000 0.296 382 G HA3 0.511 4.472 3.960 0.002 0.000 0.296 382 G C -1.594 173.268 174.900 -0.062 0.000 1.287 382 G CA -0.744 44.257 45.100 -0.165 0.000 0.846 382 G HN 0.761 nan 8.290 nan 0.000 0.508 383 R N -0.917 119.581 120.500 -0.004 0.000 2.740 383 R HA 0.701 5.042 4.340 0.002 0.000 0.282 383 R C -1.146 175.129 176.300 -0.042 0.000 0.969 383 R CA -0.635 55.347 56.100 -0.197 0.000 0.918 383 R CB 2.245 32.271 30.300 -0.456 0.000 1.175 383 R HN 0.378 nan 8.270 nan 0.000 0.464 384 V N 5.133 125.022 119.914 -0.043 0.000 2.347 384 V HA 0.382 4.503 4.120 0.002 0.000 0.280 384 V C -0.014 176.051 176.094 -0.050 0.000 1.021 384 V CA -0.517 61.772 62.300 -0.017 0.000 0.847 384 V CB 1.197 33.040 31.823 0.033 0.000 0.990 384 V HN 0.599 nan 8.190 nan 0.000 0.444 385 V N 1.693 121.579 119.914 -0.045 0.000 3.155 385 V HA 0.871 4.992 4.120 0.002 0.000 0.313 385 V C -0.771 175.326 176.094 0.005 0.000 1.162 385 V CA -0.821 61.464 62.300 -0.025 0.000 1.048 385 V CB 2.343 34.142 31.823 -0.041 0.000 1.092 385 V HN 0.772 nan 8.190 nan 0.000 0.447 386 D N 0.126 120.547 120.400 0.035 0.000 2.440 386 D HA 0.302 4.943 4.640 0.002 0.000 0.258 386 D C 0.696 176.996 176.300 -0.001 0.000 1.092 386 D CA -0.530 53.505 54.000 0.058 0.000 1.016 386 D CB 1.390 42.274 40.800 0.140 0.000 1.141 386 D HN 0.627 nan 8.370 nan 0.000 0.552 387 Q N -0.993 118.763 119.800 -0.074 0.000 2.368 387 Q HA -0.160 4.181 4.340 0.002 0.000 0.210 387 Q C 0.828 176.655 176.000 -0.287 0.000 0.982 387 Q CA 1.250 56.921 55.803 -0.219 0.000 0.884 387 Q CB -0.344 28.203 28.738 -0.318 0.000 0.933 387 Q HN 0.528 nan 8.270 nan 0.000 0.460 388 Y N -0.737 119.557 120.300 -0.011 0.000 2.529 388 Y HA 0.148 4.699 4.550 0.002 0.000 0.290 388 Y C 1.638 177.528 175.900 -0.017 0.000 1.177 388 Y CA 0.587 58.678 58.100 -0.016 0.000 1.305 388 Y CB 0.416 38.867 38.460 -0.015 0.000 1.047 388 Y HN 0.199 nan 8.280 nan 0.000 0.522 389 G N 0.348 109.194 108.800 0.077 0.000 2.141 389 G HA2 -0.298 3.663 3.960 0.002 0.000 0.242 389 G HA3 -0.298 3.663 3.960 0.002 0.000 0.242 389 G C 0.306 175.232 174.900 0.043 0.000 0.982 389 G CA 0.092 45.215 45.100 0.038 0.000 0.662 389 G HN 0.308 nan 8.290 nan 0.000 0.527 390 K N 1.301 121.744 120.400 0.072 0.000 2.205 390 K HA 0.488 4.809 4.320 0.002 0.000 0.279 390 K C -2.243 174.372 176.600 0.025 0.000 1.027 390 K CA -1.872 54.444 56.287 0.049 0.000 0.932 390 K CB 1.564 34.106 32.500 0.070 0.000 1.032 390 K HN 0.072 nan 8.250 nan 0.000 0.466 391 P HA 0.030 nan 4.420 nan 0.000 0.271 391 P C -0.809 176.494 177.300 0.005 0.000 1.218 391 P CA -0.363 62.721 63.100 -0.027 0.000 0.780 391 P CB 0.767 32.437 31.700 -0.049 0.000 0.901 392 V N 4.400 124.316 119.914 0.003 0.000 2.266 392 V HA 0.265 4.386 4.120 0.002 0.000 0.271 392 V C -1.934 174.179 176.094 0.032 0.000 1.032 392 V CA -1.781 60.540 62.300 0.035 0.000 0.806 392 V CB 0.944 32.798 31.823 0.051 0.000 1.052 392 V HN 0.567 nan 8.190 nan 0.000 0.449 393 P HA 0.286 nan 4.420 nan 0.000 0.279 393 P C -0.094 177.237 177.300 0.051 0.000 1.252 393 P CA -0.372 62.751 63.100 0.038 0.000 0.811 393 P CB 0.391 32.112 31.700 0.034 0.000 1.035 394 N N -2.709 116.024 118.700 0.055 0.000 2.716 394 N HA -0.169 4.572 4.740 0.002 0.000 0.250 394 N C -0.247 175.328 175.510 0.107 0.000 1.033 394 N CA 0.958 54.051 53.050 0.071 0.000 0.727 394 N CB -1.984 36.539 38.487 0.060 0.000 0.950 394 N HN 0.428 nan 8.380 nan 0.000 0.541 395 T N 0.059 114.678 114.554 0.109 0.000 2.929 395 T HA 0.538 4.889 4.350 0.002 0.000 0.284 395 T C -0.374 174.426 174.700 0.168 0.000 1.014 395 T CA -0.772 61.418 62.100 0.150 0.000 1.051 395 T CB 0.927 69.863 68.868 0.114 0.000 1.028 395 T HN 0.223 nan 8.240 nan 0.000 0.485 396 L N 5.712 127.073 121.223 0.232 0.000 2.281 396 L HA 0.553 4.894 4.340 0.002 0.000 0.285 396 L C -0.949 175.990 176.870 0.116 0.000 1.074 396 L CA -0.002 54.938 54.840 0.167 0.000 0.817 396 L CB 0.546 42.655 42.059 0.082 0.000 1.168 396 L HN 0.363 nan 8.230 nan 0.000 0.434 397 V N 5.293 125.274 119.914 0.111 0.000 2.384 397 V HA 0.517 4.638 4.120 0.002 0.000 0.287 397 V C -0.224 175.990 176.094 0.199 0.000 1.020 397 V CA -0.681 61.704 62.300 0.142 0.000 0.850 397 V CB 1.432 33.304 31.823 0.082 0.000 0.987 397 V HN 0.768 nan 8.190 nan 0.000 0.436 398 E N 4.704 124.973 120.200 0.116 0.000 2.238 398 E HA 0.812 5.163 4.350 0.002 0.000 0.267 398 E C -0.812 175.718 176.600 -0.117 0.000 0.887 398 E CA -0.821 55.621 56.400 0.070 0.000 0.769 398 E CB 2.485 32.251 29.700 0.109 0.000 1.187 398 E HN 0.754 nan 8.360 nan 0.000 0.416 399 M N 0.296 119.734 119.600 -0.269 0.000 2.631 399 M HA 0.796 5.277 4.480 0.002 0.000 0.288 399 M C -1.813 174.476 176.300 -0.019 0.000 1.260 399 M CA -0.713 54.295 55.300 -0.487 0.000 0.842 399 M CB 1.450 33.266 32.600 -1.306 0.000 1.743 399 M HN 0.582 nan 8.290 nan 0.000 0.461 400 W N 0.278 121.453 121.300 -0.208 0.000 3.363 400 W HA 0.797 5.458 4.660 0.003 0.000 0.306 400 W C -2.000 174.573 176.519 0.089 0.000 1.253 400 W CA -0.403 56.909 57.345 -0.055 0.000 1.195 400 W CB 0.697 30.146 29.460 -0.018 0.000 1.366 400 W HN 1.191 nan 8.180 nan 0.000 0.551 401 Q N 1.892 121.813 119.800 0.202 0.000 2.782 401 Q HA 0.805 5.146 4.340 0.002 0.000 0.308 401 Q C -1.290 174.623 176.000 -0.145 0.000 0.883 401 Q CA -1.139 54.691 55.803 0.046 0.000 0.755 401 Q CB 1.506 30.213 28.738 -0.052 0.000 1.454 401 Q HN 0.972 nan 8.270 nan 0.000 0.452 402 A N 0.947 123.407 122.820 -0.600 0.000 2.257 402 A HA 0.582 4.903 4.320 0.002 0.000 0.290 402 A C -0.187 177.266 177.584 -0.220 0.000 1.201 402 A CA -0.035 51.556 52.037 -0.742 0.000 0.863 402 A CB 0.034 18.403 19.000 -1.050 0.000 1.256 402 A HN 0.837 nan 8.150 nan 0.000 0.506 403 N N -1.137 117.446 118.700 -0.195 0.000 2.418 403 N HA 0.395 5.136 4.740 0.002 0.000 0.283 403 N C 0.837 176.165 175.510 -0.304 0.000 1.267 403 N CA 0.214 53.078 53.050 -0.310 0.000 0.975 403 N CB 0.129 38.506 38.487 -0.184 0.000 1.167 403 N HN 0.615 nan 8.380 nan 0.000 0.581 404 A N -1.307 121.309 122.820 -0.341 0.000 2.076 404 A HA 0.044 4.365 4.320 0.002 0.000 0.220 404 A C 1.804 179.319 177.584 -0.116 0.000 1.160 404 A CA 1.665 53.561 52.037 -0.235 0.000 0.653 404 A CB -1.442 17.420 19.000 -0.229 0.000 0.801 404 A HN 0.820 nan 8.150 nan 0.000 0.455 405 G N -2.284 106.475 108.800 -0.070 0.000 2.939 405 G HA2 0.375 4.336 3.960 0.002 0.000 0.210 405 G HA3 0.375 4.336 3.960 0.002 0.000 0.210 405 G C 1.071 176.074 174.900 0.171 0.000 1.160 405 G CA 0.474 45.599 45.100 0.041 0.000 0.770 405 G HN 1.613 nan 8.290 nan 0.000 0.543 406 G N -0.513 108.338 108.800 0.084 0.000 2.132 406 G HA2 -0.226 3.735 3.960 0.002 0.000 0.228 406 G HA3 -0.226 3.735 3.960 0.002 0.000 0.228 406 G C 0.223 175.139 174.900 0.026 0.000 1.000 406 G CA 0.164 45.342 45.100 0.130 0.000 0.693 406 G HN 0.668 nan 8.290 nan 0.000 0.515 407 R N 0.018 120.514 120.500 -0.007 0.000 2.294 407 R HA 0.676 5.017 4.340 0.002 0.000 0.319 407 R C -0.401 175.845 176.300 -0.090 0.000 0.984 407 R CA -0.909 55.206 56.100 0.025 0.000 0.861 407 R CB 0.188 30.520 30.300 0.053 0.000 1.104 407 R HN 0.172 nan 8.270 nan 0.000 0.451 408 Y N 2.262 122.536 120.300 -0.044 0.000 2.320 408 Y HA 0.348 4.899 4.550 0.001 0.000 0.324 408 Y C 0.885 176.799 175.900 0.024 0.000 1.190 408 Y CA -0.405 57.686 58.100 -0.015 0.000 1.215 408 Y CB 1.212 39.643 38.460 -0.048 0.000 1.221 408 Y HN 0.391 nan 8.280 nan 0.000 0.486 409 R N 3.504 124.115 120.500 0.186 0.000 3.701 409 R HA 0.117 4.458 4.340 0.002 0.000 0.210 409 R C -1.316 175.071 176.300 0.144 0.000 1.598 409 R CA 0.081 56.232 56.100 0.085 0.000 1.427 409 R CB -0.580 29.686 30.300 -0.056 0.000 1.339 409 R HN 0.648 nan 8.270 nan 0.000 0.720 410 H N 1.206 120.306 119.070 0.050 0.000 3.029 410 H HA 0.134 4.692 4.556 0.002 0.000 0.358 410 H C 0.029 175.364 175.328 0.011 0.000 1.129 410 H CA -0.677 55.378 56.048 0.012 0.000 1.230 410 H CB 1.584 31.333 29.762 -0.021 0.000 1.827 410 H HN 0.110 nan 8.280 nan 0.000 0.530 411 K N 2.358 122.846 120.400 0.146 0.000 2.049 411 K HA -0.216 4.105 4.320 0.002 0.000 0.219 411 K C 1.305 178.033 176.600 0.213 0.000 1.056 411 K CA 2.390 58.758 56.287 0.135 0.000 0.946 411 K CB -0.363 32.173 32.500 0.059 0.000 0.723 411 K HN 0.658 nan 8.250 nan 0.000 0.453 412 N N 0.406 119.347 118.700 0.401 0.000 2.609 412 N HA -0.109 4.632 4.740 0.002 0.000 0.190 412 N C -0.346 175.192 175.510 0.046 0.000 1.157 412 N CA 0.062 53.194 53.050 0.137 0.000 0.918 412 N CB 0.010 38.514 38.487 0.028 0.000 0.978 412 N HN 0.173 nan 8.380 nan 0.000 0.448 413 D N 0.646 121.098 120.400 0.087 0.000 2.380 413 D HA 0.127 4.768 4.640 0.002 0.000 0.230 413 D C 0.196 176.556 176.300 0.101 0.000 1.154 413 D CA -0.326 53.718 54.000 0.075 0.000 0.859 413 D CB 0.555 41.418 40.800 0.105 0.000 1.045 413 D HN -0.125 nan 8.370 nan 0.000 0.495 414 R N 2.901 123.463 120.500 0.103 0.000 2.468 414 R HA 0.073 4.414 4.340 0.002 0.000 0.280 414 R C -0.219 176.167 176.300 0.142 0.000 0.963 414 R CA -0.670 55.490 56.100 0.099 0.000 1.083 414 R CB -1.184 29.161 30.300 0.075 0.000 1.200 414 R HN 0.441 nan 8.270 nan 0.000 0.541 415 Y N 2.419 122.741 120.300 0.037 0.000 2.597 415 Y HA -0.073 4.478 4.550 0.002 0.000 0.336 415 Y C 1.679 177.606 175.900 0.044 0.000 1.216 415 Y CA -0.514 57.613 58.100 0.044 0.000 1.463 415 Y CB 0.795 39.291 38.460 0.059 0.000 1.303 415 Y HN 0.107 nan 8.280 nan 0.000 0.576 416 L N 3.616 124.590 121.223 -0.415 0.000 2.549 416 L HA 0.201 4.542 4.340 0.002 0.000 0.229 416 L C 0.640 177.221 176.870 -0.482 0.000 1.158 416 L CA 0.823 55.436 54.840 -0.379 0.000 0.842 416 L CB -1.046 40.884 42.059 -0.214 0.000 0.952 416 L HN 0.659 nan 8.230 nan 0.000 0.452 417 A N 2.254 124.591 122.820 -0.805 0.000 2.440 417 A HA 0.515 4.836 4.320 0.002 0.000 0.251 417 A C -2.092 175.390 177.584 -0.170 0.000 1.089 417 A CA -1.176 50.627 52.037 -0.390 0.000 0.779 417 A CB -0.416 18.432 19.000 -0.253 0.000 1.022 417 A HN 0.258 nan 8.150 nan 0.000 0.492 418 P HA 0.271 nan 4.420 nan 0.000 0.274 418 P C -0.439 176.845 177.300 -0.028 0.000 1.246 418 P CA -0.230 62.839 63.100 -0.052 0.000 0.795 418 P CB 0.560 32.236 31.700 -0.040 0.000 1.006 419 L N 0.848 122.066 121.223 -0.009 0.000 2.418 419 L HA 0.262 4.603 4.340 0.002 0.000 0.265 419 L C 0.946 177.817 176.870 0.002 0.000 1.143 419 L CA -0.206 54.634 54.840 -0.000 0.000 0.809 419 L CB 0.262 42.326 42.059 0.009 0.000 1.124 419 L HN 0.348 nan 8.230 nan 0.000 0.456 420 D N 3.166 123.570 120.400 0.006 0.000 2.373 420 D HA 0.181 4.823 4.640 0.002 0.000 0.227 420 D C -1.637 174.698 176.300 0.058 0.000 1.091 420 D CA -2.045 51.971 54.000 0.026 0.000 0.840 420 D CB 1.750 42.561 40.800 0.017 0.000 1.060 420 D HN 0.196 nan 8.370 nan 0.000 0.502 421 P HA -0.126 nan 4.420 nan 0.000 0.220 421 P C -0.033 177.434 177.300 0.278 0.000 1.144 421 P CA 0.940 64.140 63.100 0.167 0.000 0.800 421 P CB 0.313 32.085 31.700 0.120 0.000 0.772 422 N N -1.929 116.908 118.700 0.228 0.000 2.273 422 N HA 0.191 4.932 4.740 0.002 0.000 0.231 422 N C -0.756 174.953 175.510 0.331 0.000 1.134 422 N CA -0.266 52.974 53.050 0.317 0.000 0.856 422 N CB 0.034 38.639 38.487 0.197 0.000 1.068 422 N HN 0.050 nan 8.380 nan 0.000 0.510 423 F N -0.530 119.346 119.950 -0.123 0.000 2.539 423 F HA 0.588 5.116 4.527 0.002 0.000 0.318 423 F C 0.924 176.222 175.800 -0.836 0.000 1.135 423 F CA -0.953 56.871 58.000 -0.294 0.000 0.915 423 F CB 1.396 40.286 39.000 -0.183 0.000 1.176 423 F HN -0.062 nan 8.300 nan 0.000 0.440 424 G N 1.870 109.908 108.800 -1.269 0.000 2.641 424 G HA2 0.381 4.342 3.960 0.002 0.000 0.211 424 G HA3 0.381 4.342 3.960 0.002 0.000 0.211 424 G C 0.921 175.351 174.900 -0.782 0.000 1.190 424 G CA 0.286 44.761 45.100 -1.041 0.000 0.842 424 G HN 1.727 nan 8.290 nan 0.000 0.585 425 G N -1.413 106.818 108.800 -0.948 0.000 2.141 425 G HA2 -0.009 3.952 3.960 0.002 0.000 0.164 425 G HA3 -0.009 3.952 3.960 0.002 0.000 0.164 425 G C -0.208 174.589 174.900 -0.172 0.000 1.009 425 G CA -0.011 44.751 45.100 -0.564 0.000 0.677 425 G HN 1.058 nan 8.290 nan 0.000 0.508 426 V N -0.376 119.448 119.914 -0.150 0.000 2.680 426 V HA 0.984 5.105 4.120 0.002 0.000 0.309 426 V C 0.657 176.729 176.094 -0.038 0.000 1.052 426 V CA -0.071 62.210 62.300 -0.032 0.000 0.908 426 V CB 1.798 33.620 31.823 -0.002 0.000 1.001 426 V HN 1.114 nan 8.190 nan 0.000 0.431 427 G N 3.083 111.848 108.800 -0.057 0.000 2.690 427 G HA2 0.878 4.839 3.960 0.002 0.000 0.291 427 G HA3 0.878 4.839 3.960 0.002 0.000 0.291 427 G C -1.347 173.650 174.900 0.163 0.000 1.403 427 G CA -1.025 44.102 45.100 0.044 0.000 0.864 427 G HN 0.948 nan 8.290 nan 0.000 0.480 428 R N -1.882 118.898 120.500 0.465 0.000 2.629 428 R HA 0.742 5.083 4.340 0.002 0.000 0.266 428 R C -1.527 174.985 176.300 0.354 0.000 1.051 428 R CA -0.844 55.513 56.100 0.428 0.000 0.895 428 R CB 1.328 31.797 30.300 0.283 0.000 1.246 428 R HN 0.997 nan 8.270 nan 0.000 0.459 429 C N 2.734 122.112 119.300 0.129 0.000 3.006 429 C HA 0.625 5.086 4.460 0.002 0.000 0.359 429 C C -1.423 173.418 174.990 -0.247 0.000 1.103 429 C CA -0.752 58.123 59.018 -0.237 0.000 1.286 429 C CB 1.517 28.981 27.740 -0.460 0.000 1.694 429 C HN 0.936 nan 8.230 nan 0.000 0.511 430 L N 5.271 126.226 121.223 -0.448 0.000 2.292 430 L HA 0.635 4.976 4.340 0.002 0.000 0.284 430 L C 1.078 177.885 176.870 -0.105 0.000 1.065 430 L CA 0.664 55.364 54.840 -0.234 0.000 0.806 430 L CB 1.822 43.683 42.059 -0.329 0.000 1.175 430 L HN 0.954 nan 8.230 nan 0.000 0.431 431 T N 0.259 114.817 114.554 0.006 0.000 2.856 431 T HA 0.274 4.625 4.350 0.002 0.000 0.306 431 T C 0.023 174.742 174.700 0.032 0.000 1.062 431 T CA -0.597 61.534 62.100 0.051 0.000 1.083 431 T CB 0.513 69.430 68.868 0.083 0.000 0.984 431 T HN 0.683 nan 8.240 nan 0.000 0.542 432 D N 0.632 121.067 120.400 0.057 0.000 2.478 432 D HA 0.211 4.852 4.640 0.002 0.000 0.274 432 D C 1.172 177.508 176.300 0.060 0.000 1.234 432 D CA -0.866 53.167 54.000 0.056 0.000 1.069 432 D CB -0.120 40.727 40.800 0.077 0.000 1.113 432 D HN 0.400 nan 8.370 nan 0.000 0.571 433 S N -1.275 114.462 115.700 0.061 0.000 2.474 433 S HA -0.097 4.374 4.470 0.002 0.000 0.235 433 S C 0.756 175.391 174.600 0.059 0.000 0.997 433 S CA 0.679 58.910 58.200 0.053 0.000 0.949 433 S CB -0.217 63.012 63.200 0.047 0.000 0.766 433 S HN 0.476 nan 8.310 nan 0.000 0.517 434 D N -0.042 120.415 120.400 0.094 0.000 2.363 434 D HA 0.245 4.886 4.640 0.002 0.000 0.214 434 D C 1.313 177.561 176.300 -0.087 0.000 1.093 434 D CA 0.434 54.488 54.000 0.088 0.000 0.837 434 D CB 0.615 41.586 40.800 0.284 0.000 0.948 434 D HN 0.464 nan 8.370 nan 0.000 0.507 435 G N 0.878 109.640 108.800 -0.064 0.000 2.176 435 G HA2 -0.294 3.667 3.960 0.002 0.000 0.253 435 G HA3 -0.294 3.667 3.960 0.002 0.000 0.253 435 G C 0.005 174.784 174.900 -0.201 0.000 0.979 435 G CA -0.095 44.920 45.100 -0.142 0.000 0.641 435 G HN 0.280 nan 8.290 nan 0.000 0.530 436 Y N 0.276 120.607 120.300 0.051 0.000 2.299 436 Y HA 0.588 5.139 4.550 0.001 0.000 0.326 436 Y C 0.687 176.622 175.900 0.059 0.000 1.164 436 Y CA -0.231 57.884 58.100 0.026 0.000 1.234 436 Y CB 0.652 39.091 38.460 -0.035 0.000 1.219 436 Y HN 0.441 nan 8.280 nan 0.000 0.497 437 Y N -0.901 119.473 120.300 0.123 0.000 2.605 437 Y HA 0.859 5.410 4.550 0.001 0.000 0.343 437 Y C -0.899 174.987 175.900 -0.024 0.000 1.036 437 Y CA -1.497 56.589 58.100 -0.023 0.000 1.065 437 Y CB 1.780 40.215 38.460 -0.042 0.000 1.288 437 Y HN 0.498 nan 8.280 nan 0.000 0.481 438 S N 0.871 116.473 115.700 -0.164 0.000 2.558 438 S HA 0.781 5.252 4.470 0.002 0.000 0.277 438 S C -2.020 172.447 174.600 -0.220 0.000 1.143 438 S CA -0.749 57.361 58.200 -0.150 0.000 0.865 438 S CB 1.124 64.288 63.200 -0.059 0.000 1.102 438 S HN 0.661 nan 8.310 nan 0.000 0.454 439 F N 0.759 120.888 119.950 0.298 0.000 2.613 439 F HA 0.741 5.269 4.527 0.001 0.000 0.314 439 F C 0.201 176.093 175.800 0.154 0.000 1.075 439 F CA -0.727 57.416 58.000 0.238 0.000 0.945 439 F CB 2.113 41.256 39.000 0.238 0.000 1.310 439 F HN 0.775 nan 8.300 nan 0.000 0.467 440 R N 1.289 121.966 120.500 0.295 0.000 2.513 440 R HA 0.708 5.049 4.340 0.002 0.000 0.301 440 R C -1.278 175.132 176.300 0.182 0.000 0.968 440 R CA 0.031 56.241 56.100 0.183 0.000 0.872 440 R CB 2.022 32.375 30.300 0.088 0.000 1.177 440 R HN 0.901 nan 8.270 nan 0.000 0.444 441 T N 3.077 117.741 114.554 0.184 0.000 2.626 441 T HA 0.514 4.865 4.350 0.002 0.000 0.299 441 T C -1.258 173.509 174.700 0.111 0.000 1.181 441 T CA -0.627 61.592 62.100 0.198 0.000 1.053 441 T CB 0.834 69.826 68.868 0.207 0.000 1.566 441 T HN 0.582 nan 8.240 nan 0.000 0.486 442 I N -0.057 120.529 120.570 0.025 0.000 2.603 442 I HA 0.689 4.860 4.170 0.002 0.000 0.300 442 I C -0.261 175.756 176.117 -0.167 0.000 1.017 442 I CA -1.065 60.156 61.300 -0.131 0.000 1.098 442 I CB 1.610 39.422 38.000 -0.312 0.000 1.279 442 I HN 0.540 nan 8.210 nan 0.000 0.437 443 K N 6.285 126.563 120.400 -0.203 0.000 2.416 443 K HA 0.297 4.618 4.320 0.002 0.000 0.283 443 K C -2.239 174.160 176.600 -0.336 0.000 1.037 443 K CA -1.341 54.739 56.287 -0.344 0.000 0.995 443 K CB 0.475 32.674 32.500 -0.502 0.000 0.938 443 K HN 0.488 nan 8.250 nan 0.000 0.475 444 P HA 0.075 nan 4.420 nan 0.000 0.271 444 P C -0.292 176.887 177.300 -0.203 0.000 1.218 444 P CA -0.338 62.619 63.100 -0.238 0.000 0.780 444 P CB 1.052 32.632 31.700 -0.200 0.000 0.901 445 G N 2.361 111.090 108.800 -0.119 0.000 2.476 445 G HA2 0.508 4.469 3.960 0.002 0.000 0.286 445 G HA3 0.508 4.469 3.960 0.002 0.000 0.286 445 G C -2.654 172.301 174.900 0.092 0.000 1.177 445 G CA -1.508 43.577 45.100 -0.024 0.000 0.870 445 G HN 0.310 nan 8.290 nan 0.000 0.528 446 P HA 0.304 nan 4.420 nan 0.000 0.272 446 P C -1.222 176.279 177.300 0.336 0.000 1.240 446 P CA 0.054 63.254 63.100 0.167 0.000 0.791 446 P CB 0.369 32.166 31.700 0.162 0.000 0.978 447 Y N -2.607 117.850 120.300 0.261 0.000 2.519 447 Y HA 0.632 5.183 4.550 0.002 0.000 0.336 447 Y C -3.174 172.618 175.900 -0.180 0.000 1.089 447 Y CA -3.371 54.716 58.100 -0.021 0.000 1.025 447 Y CB 0.560 38.957 38.460 -0.105 0.000 1.318 447 Y HN 0.180 nan 8.280 nan 0.000 0.452 448 P HA 0.207 nan 4.420 nan 0.000 0.277 448 P C -1.045 176.142 177.300 -0.188 0.000 1.240 448 P CA 0.210 62.670 63.100 -1.067 0.000 0.798 448 P CB 1.064 31.754 31.700 -1.683 0.000 0.979 449 W N 1.244 122.304 121.300 -0.401 0.000 3.167 449 W HA 0.420 5.080 4.660 0.001 0.000 0.324 449 W C -1.074 175.363 176.519 -0.137 0.000 1.230 449 W CA -1.179 56.078 57.345 -0.147 0.000 1.184 449 W CB 0.553 30.004 29.460 -0.015 0.000 1.414 449 W HN 0.197 nan 8.180 nan 0.000 0.551 450 R N 3.015 123.442 120.500 -0.122 0.000 2.893 450 R HA 0.082 4.423 4.340 0.002 0.000 0.243 450 R C -0.149 175.903 176.300 -0.414 0.000 1.481 450 R CA 0.176 56.127 56.100 -0.248 0.000 1.250 450 R CB 0.005 30.254 30.300 -0.085 0.000 1.213 450 R HN 0.494 nan 8.270 nan 0.000 0.609 451 N N 0.777 119.036 118.700 -0.735 0.000 2.599 451 N HA 0.155 4.896 4.740 0.002 0.000 0.147 451 N C 0.579 175.849 175.510 -0.399 0.000 1.447 451 N CA 0.285 52.906 53.050 -0.716 0.000 1.107 451 N CB 0.113 37.799 38.487 -1.334 0.000 1.169 451 N HN 0.355 nan 8.380 nan 0.000 0.388 452 G N -0.293 108.271 108.800 -0.393 0.000 2.621 452 G HA2 0.277 4.238 3.960 0.002 0.000 0.271 452 G HA3 0.277 4.238 3.960 0.002 0.000 0.271 452 G C -1.803 172.968 174.900 -0.215 0.000 1.236 452 G CA -0.651 44.319 45.100 -0.217 0.000 0.958 452 G HN 0.357 nan 8.290 nan 0.000 0.512 453 P HA 0.005 nan 4.420 nan 0.000 0.230 453 P C 0.398 177.649 177.300 -0.082 0.000 1.158 453 P CA 1.000 64.041 63.100 -0.097 0.000 0.769 453 P CB 0.364 32.033 31.700 -0.051 0.000 0.807 454 N N -0.244 118.413 118.700 -0.072 0.000 2.651 454 N HA 0.070 4.811 4.740 0.002 0.000 0.277 454 N C -1.529 174.014 175.510 0.055 0.000 1.787 454 N CA -0.179 52.890 53.050 0.030 0.000 0.818 454 N CB -0.178 38.384 38.487 0.125 0.000 1.316 454 N HN -0.283 nan 8.380 nan 0.000 0.503 455 D N 0.306 120.597 120.400 -0.181 0.000 2.175 455 D HA 0.413 5.054 4.640 0.002 0.000 0.248 455 D C -0.647 175.580 176.300 -0.121 0.000 1.047 455 D CA 0.282 54.197 54.000 -0.143 0.000 0.883 455 D CB 0.811 41.337 40.800 -0.457 0.000 1.180 455 D HN 0.232 nan 8.370 nan 0.000 0.438 456 W N 1.697 123.075 121.300 0.130 0.000 2.900 456 W HA 0.299 4.960 4.660 0.002 0.000 0.336 456 W C 0.075 176.626 176.519 0.054 0.000 1.064 456 W CA -0.871 56.549 57.345 0.124 0.000 1.237 456 W CB 1.083 30.551 29.460 0.013 0.000 1.391 456 W HN -0.101 nan 8.180 nan 0.000 0.468 457 R N 2.837 123.346 120.500 0.015 0.000 2.491 457 R HA 0.305 4.646 4.340 0.002 0.000 0.283 457 R C -2.221 174.034 176.300 -0.075 0.000 1.072 457 R CA -2.211 53.725 56.100 -0.273 0.000 1.048 457 R CB -0.185 29.634 30.300 -0.801 0.000 0.983 457 R HN 0.104 nan 8.270 nan 0.000 0.450 458 P HA 0.059 nan 4.420 nan 0.000 0.272 458 P C -0.647 176.790 177.300 0.230 0.000 1.230 458 P CA -0.288 62.852 63.100 0.066 0.000 0.788 458 P CB 0.487 32.183 31.700 -0.006 0.000 0.949 459 A N 2.432 125.366 122.820 0.189 0.000 2.540 459 A HA 0.341 4.662 4.320 0.002 0.000 0.239 459 A C 0.314 178.125 177.584 0.378 0.000 1.061 459 A CA 0.583 52.726 52.037 0.175 0.000 0.758 459 A CB -0.683 18.333 19.000 0.027 0.000 0.991 459 A HN 0.817 nan 8.150 nan 0.000 0.502 460 H N -0.518 118.634 119.070 0.136 0.000 3.037 460 H HA 0.575 5.132 4.556 0.002 0.000 0.336 460 H C -1.965 173.250 175.328 -0.188 0.000 1.323 460 H CA -1.057 54.916 56.048 -0.124 0.000 1.159 460 H CB 0.742 30.300 29.762 -0.340 0.000 1.882 460 H HN 0.458 nan 8.280 nan 0.000 0.535 461 I N 2.528 122.917 120.570 -0.300 0.000 2.433 461 I HA 0.185 4.356 4.170 0.002 0.000 0.292 461 I C 0.053 175.947 176.117 -0.372 0.000 1.001 461 I CA -0.692 60.440 61.300 -0.281 0.000 1.119 461 I CB 1.538 39.462 38.000 -0.127 0.000 1.289 461 I HN 0.434 nan 8.210 nan 0.000 0.438 462 H N 5.859 124.609 119.070 -0.534 0.000 2.610 462 H HA 0.344 4.901 4.556 0.002 0.000 0.336 462 H C -1.086 173.764 175.328 -0.796 0.000 1.087 462 H CA 0.338 55.849 56.048 -0.896 0.000 1.405 462 H CB 1.115 29.615 29.762 -2.104 0.000 1.460 462 H HN 0.286 nan 8.280 nan 0.000 0.538 463 F N 0.027 119.690 119.950 -0.478 0.000 2.563 463 F HA 0.476 5.004 4.527 0.003 0.000 0.316 463 F C 0.572 176.380 175.800 0.013 0.000 1.076 463 F CA -0.672 57.212 58.000 -0.192 0.000 0.921 463 F CB 2.454 41.412 39.000 -0.070 0.000 1.209 463 F HN 0.547 nan 8.300 nan 0.000 0.462 464 G N 2.563 111.542 108.800 0.297 0.000 2.687 464 G HA2 0.709 4.670 3.960 0.002 0.000 0.301 464 G HA3 0.709 4.670 3.960 0.002 0.000 0.301 464 G C -1.911 173.122 174.900 0.221 0.000 1.416 464 G CA -0.527 44.743 45.100 0.284 0.000 1.005 464 G HN 0.400 nan 8.290 nan 0.000 0.509 465 I N 1.348 122.029 120.570 0.184 0.000 2.533 465 I HA 0.301 4.472 4.170 0.002 0.000 0.290 465 I C 1.235 177.427 176.117 0.125 0.000 1.056 465 I CA -0.651 60.737 61.300 0.148 0.000 1.057 465 I CB 2.321 40.398 38.000 0.129 0.000 1.240 465 I HN 0.570 nan 8.210 nan 0.000 0.423 466 S N 3.867 119.651 115.700 0.139 0.000 2.336 466 S HA 0.402 4.873 4.470 0.002 0.000 0.216 466 S C 1.142 175.808 174.600 0.110 0.000 1.032 466 S CA 0.522 58.820 58.200 0.163 0.000 0.973 466 S CB -0.647 62.740 63.200 0.311 0.000 0.888 466 S HN 1.506 nan 8.310 nan 0.000 0.455 467 G N 1.896 110.761 108.800 0.107 0.000 2.782 467 G HA2 -0.142 3.819 3.960 0.002 0.000 0.228 467 G HA3 -0.142 3.819 3.960 0.002 0.000 0.228 467 G C -2.035 172.900 174.900 0.057 0.000 1.372 467 G CA -0.221 44.920 45.100 0.068 0.000 0.862 467 G HN 0.393 nan 8.290 nan 0.000 0.547 468 P HA 0.140 nan 4.420 nan 0.000 0.233 468 P C 0.770 178.077 177.300 0.011 0.000 1.167 468 P CA 1.851 64.996 63.100 0.074 0.000 0.770 468 P CB 0.117 31.938 31.700 0.200 0.000 0.837 469 S N -1.193 114.437 115.700 -0.118 0.000 2.643 469 S HA 0.334 4.805 4.470 0.002 0.000 0.270 469 S C 0.890 175.393 174.600 -0.162 0.000 1.166 469 S CA -0.683 57.422 58.200 -0.158 0.000 0.815 469 S CB 0.194 63.224 63.200 -0.284 0.000 1.139 469 S HN -0.037 nan 8.310 nan 0.000 0.472 470 I N -1.107 119.394 120.570 -0.115 0.000 2.614 470 I HA 0.232 4.403 4.170 0.002 0.000 0.258 470 I C 2.114 178.158 176.117 -0.121 0.000 1.189 470 I CA 1.180 62.434 61.300 -0.076 0.000 1.462 470 I CB -0.636 37.344 38.000 -0.034 0.000 1.092 470 I HN 0.662 nan 8.210 nan 0.000 0.442 471 A N 1.796 124.485 122.820 -0.219 0.000 2.014 471 A HA -0.113 4.208 4.320 0.002 0.000 0.218 471 A C 2.407 179.823 177.584 -0.281 0.000 1.163 471 A CA 1.981 53.865 52.037 -0.256 0.000 0.652 471 A CB -1.053 17.719 19.000 -0.379 0.000 0.808 471 A HN 0.642 nan 8.150 nan 0.000 0.449 472 T N -2.631 111.718 114.554 -0.341 0.000 3.037 472 T HA 0.139 4.490 4.350 0.002 0.000 0.251 472 T C 0.873 175.530 174.700 -0.072 0.000 1.079 472 T CA 0.450 62.424 62.100 -0.211 0.000 1.067 472 T CB -0.326 68.400 68.868 -0.236 0.000 0.948 472 T HN 0.303 nan 8.240 nan 0.000 0.496 473 K N 1.686 122.053 120.400 -0.055 0.000 2.524 473 K HA 0.307 4.628 4.320 0.002 0.000 0.279 473 K C -0.772 175.848 176.600 0.032 0.000 0.993 473 K CA -0.246 56.050 56.287 0.015 0.000 1.030 473 K CB -0.046 32.472 32.500 0.029 0.000 0.891 473 K HN 0.380 nan 8.250 nan 0.000 0.488 474 L N 4.769 126.036 121.223 0.073 0.000 2.466 474 L HA 0.586 4.927 4.340 0.002 0.000 0.258 474 L C -1.620 175.332 176.870 0.135 0.000 0.973 474 L CA -0.546 54.350 54.840 0.094 0.000 0.826 474 L CB 1.689 43.812 42.059 0.106 0.000 1.372 474 L HN 0.787 nan 8.230 nan 0.000 0.409 475 I N 2.820 123.476 120.570 0.144 0.000 2.509 475 I HA 0.651 4.822 4.170 0.002 0.000 0.293 475 I C -0.337 175.871 176.117 0.152 0.000 1.020 475 I CA -0.242 61.170 61.300 0.186 0.000 1.088 475 I CB 2.199 40.337 38.000 0.229 0.000 1.267 475 I HN 0.698 nan 8.210 nan 0.000 0.430 476 T N 4.363 118.998 114.554 0.135 0.000 2.671 476 T HA 0.474 4.825 4.350 0.002 0.000 0.300 476 T C -1.844 172.814 174.700 -0.069 0.000 1.238 476 T CA -0.481 61.652 62.100 0.056 0.000 1.020 476 T CB 1.917 70.835 68.868 0.084 0.000 1.503 476 T HN 0.596 nan 8.240 nan 0.000 0.497 477 Q N 1.126 120.777 119.800 -0.249 0.000 2.347 477 Q HA 0.577 4.918 4.340 0.002 0.000 0.271 477 Q C -1.322 174.133 176.000 -0.907 0.000 1.064 477 Q CA -0.679 54.769 55.803 -0.591 0.000 0.800 477 Q CB 2.993 31.270 28.738 -0.769 0.000 1.304 477 Q HN 0.625 nan 8.270 nan 0.000 0.438 478 L N 2.400 123.011 121.223 -1.019 0.000 2.307 478 L HA 0.521 4.862 4.340 0.002 0.000 0.282 478 L C -1.569 174.596 176.870 -1.174 0.000 1.051 478 L CA -0.404 53.662 54.840 -1.290 0.000 0.804 478 L CB 0.487 41.674 42.059 -1.453 0.000 1.197 478 L HN 0.588 nan 8.230 nan 0.000 0.431 479 Y N 3.218 123.169 120.300 -0.583 0.000 2.621 479 Y HA 0.528 5.079 4.550 0.002 0.000 0.334 479 Y C -0.732 174.824 175.900 -0.574 0.000 1.074 479 Y CA -0.717 57.138 58.100 -0.408 0.000 1.149 479 Y CB 1.391 39.732 38.460 -0.199 0.000 1.302 479 Y HN 0.342 nan 8.280 nan 0.000 0.501 480 F N 0.315 120.254 119.950 -0.019 0.000 2.427 480 F HA 0.288 4.816 4.527 0.001 0.000 0.346 480 F C 0.415 176.226 175.800 0.018 0.000 1.120 480 F CA -1.154 56.778 58.000 -0.114 0.000 1.033 480 F CB 1.215 40.057 39.000 -0.263 0.000 1.126 480 F HN 0.444 nan 8.300 nan 0.000 0.462 481 E N 1.787 122.140 120.200 0.255 0.000 2.708 481 E HA 0.146 4.498 4.350 0.002 0.000 0.260 481 E C 1.244 177.949 176.600 0.175 0.000 0.937 481 E CA 1.351 57.879 56.400 0.213 0.000 0.953 481 E CB 0.198 30.066 29.700 0.281 0.000 0.915 481 E HN 0.937 nan 8.360 nan 0.000 0.487 482 G N 3.972 112.836 108.800 0.107 0.000 2.184 482 G HA2 -0.321 3.640 3.960 0.002 0.000 0.264 482 G HA3 -0.321 3.640 3.960 0.002 0.000 0.264 482 G C 0.093 175.022 174.900 0.048 0.000 0.975 482 G CA 0.252 45.393 45.100 0.069 0.000 0.642 482 G HN 0.737 nan 8.290 nan 0.000 0.536 483 D N 1.413 121.850 120.400 0.061 0.000 2.472 483 D HA 0.210 4.851 4.640 0.002 0.000 0.248 483 D C 0.103 176.399 176.300 -0.007 0.000 1.174 483 D CA -0.945 53.074 54.000 0.031 0.000 0.883 483 D CB 1.202 42.043 40.800 0.068 0.000 1.149 483 D HN 0.260 nan 8.370 nan 0.000 0.488 484 P HA -0.067 nan 4.420 nan 0.000 0.230 484 P C 1.605 178.876 177.300 -0.049 0.000 1.158 484 P CA 0.410 63.488 63.100 -0.036 0.000 0.769 484 P CB 0.396 32.072 31.700 -0.040 0.000 0.807 485 L N -0.945 120.248 121.223 -0.050 0.000 2.313 485 L HA -0.020 4.321 4.340 0.002 0.000 0.214 485 L C 2.601 179.417 176.870 -0.090 0.000 1.119 485 L CA 0.431 55.241 54.840 -0.050 0.000 0.809 485 L CB -0.575 41.469 42.059 -0.025 0.000 0.933 485 L HN -0.141 nan 8.230 nan 0.000 0.449 486 I N 0.922 121.418 120.570 -0.123 0.000 2.087 486 I HA -0.254 3.917 4.170 0.002 0.000 0.240 486 I C -0.279 175.723 176.117 -0.191 0.000 1.054 486 I CA 1.627 62.795 61.300 -0.221 0.000 1.311 486 I CB -1.709 36.161 38.000 -0.216 0.000 1.024 486 I HN 0.253 nan 8.210 nan 0.000 0.402 487 P HA -0.128 nan 4.420 nan 0.000 0.228 487 P C 1.439 178.693 177.300 -0.078 0.000 1.151 487 P CA 1.587 64.629 63.100 -0.096 0.000 0.770 487 P CB -0.099 31.560 31.700 -0.068 0.000 0.786 488 M N -2.053 117.507 119.600 -0.068 0.000 2.465 488 M HA 0.076 4.557 4.480 0.002 0.000 0.249 488 M C 0.883 177.169 176.300 -0.023 0.000 1.130 488 M CA 0.013 55.293 55.300 -0.034 0.000 1.067 488 M CB -0.098 32.496 32.600 -0.011 0.000 1.394 488 M HN -0.126 nan 8.290 nan 0.000 0.483 489 C N 3.303 122.563 119.300 -0.066 0.000 2.566 489 C HA 0.204 4.665 4.460 0.002 0.000 0.393 489 C C -1.065 173.897 174.990 -0.046 0.000 1.309 489 C CA -1.525 57.464 59.018 -0.048 0.000 1.801 489 C CB 0.330 27.962 27.740 -0.180 0.000 2.493 489 C HN 0.256 nan 8.230 nan 0.000 0.575 490 P HA -0.088 nan 4.420 nan 0.000 0.220 490 P C 1.434 178.717 177.300 -0.028 0.000 1.148 490 P CA 1.464 64.591 63.100 0.045 0.000 0.803 490 P CB 0.040 31.812 31.700 0.120 0.000 0.782 491 I N -1.206 119.273 120.570 -0.151 0.000 2.163 491 I HA -0.191 3.980 4.170 0.002 0.000 0.240 491 I C 2.192 178.191 176.117 -0.197 0.000 1.081 491 I CA 1.312 62.415 61.300 -0.327 0.000 1.353 491 I CB -0.863 36.787 38.000 -0.584 0.000 1.054 491 I HN -0.176 nan 8.210 nan 0.000 0.407 492 V N 1.196 120.972 119.914 -0.231 0.000 2.287 492 V HA -0.308 3.813 4.120 0.002 0.000 0.248 492 V C 2.161 178.165 176.094 -0.149 0.000 1.053 492 V CA 1.910 64.065 62.300 -0.242 0.000 1.027 492 V CB -0.771 30.808 31.823 -0.406 0.000 0.646 492 V HN 0.411 nan 8.190 nan 0.000 0.447 493 K N 0.981 121.311 120.400 -0.117 0.000 2.585 493 K HA -0.086 4.235 4.320 0.002 0.000 0.194 493 K C 2.098 178.677 176.600 -0.035 0.000 1.037 493 K CA 1.140 57.384 56.287 -0.071 0.000 0.964 493 K CB -0.286 32.184 32.500 -0.050 0.000 0.787 493 K HN 0.688 nan 8.250 nan 0.000 0.488 494 S N 0.656 116.343 115.700 -0.022 0.000 2.447 494 S HA -0.061 4.410 4.470 0.002 0.000 0.233 494 S C 0.880 175.477 174.600 -0.006 0.000 1.006 494 S CA 0.355 58.572 58.200 0.028 0.000 0.957 494 S CB -0.344 62.906 63.200 0.083 0.000 0.773 494 S HN 0.170 nan 8.310 nan 0.000 0.507 495 I N 2.035 122.571 120.570 -0.058 0.000 2.322 495 I HA 0.296 4.468 4.170 0.002 0.000 0.292 495 I C 1.401 177.449 176.117 -0.115 0.000 1.060 495 I CA -0.313 60.919 61.300 -0.113 0.000 1.309 495 I CB 1.163 39.050 38.000 -0.188 0.000 1.415 495 I HN 0.229 nan 8.210 nan 0.000 0.492 496 A N 5.401 128.166 122.820 -0.092 0.000 1.968 496 A HA -0.131 4.190 4.320 0.002 0.000 0.217 496 A C 1.103 178.632 177.584 -0.090 0.000 1.169 496 A CA 0.816 52.813 52.037 -0.067 0.000 0.638 496 A CB -0.378 18.607 19.000 -0.025 0.000 0.812 496 A HN 0.817 nan 8.150 nan 0.000 0.446 497 N N 0.357 118.964 118.700 -0.155 0.000 2.414 497 N HA 0.209 4.950 4.740 0.002 0.000 0.256 497 N C -1.667 173.714 175.510 -0.216 0.000 1.029 497 N CA -1.813 51.141 53.050 -0.160 0.000 0.948 497 N CB 1.499 39.901 38.487 -0.143 0.000 1.102 497 N HN -0.007 nan 8.380 nan 0.000 0.496 498 P HA -0.195 nan 4.420 nan 0.000 0.217 498 P C 0.363 177.597 177.300 -0.110 0.000 1.148 498 P CA 1.407 64.445 63.100 -0.103 0.000 0.828 498 P CB 0.354 32.024 31.700 -0.050 0.000 0.783 499 E N -0.008 120.139 120.200 -0.087 0.000 2.150 499 E HA -0.084 4.267 4.350 0.002 0.000 0.193 499 E C 2.293 178.808 176.600 -0.143 0.000 0.985 499 E CA 1.305 57.703 56.400 -0.003 0.000 0.814 499 E CB -0.581 29.236 29.700 0.194 0.000 0.752 499 E HN 0.226 nan 8.360 nan 0.000 0.466 500 A N 0.320 122.769 122.820 -0.618 0.000 1.929 500 A HA -0.092 4.229 4.320 0.002 0.000 0.216 500 A C 2.390 179.732 177.584 -0.403 0.000 1.176 500 A CA 0.809 52.255 52.037 -0.985 0.000 0.628 500 A CB -0.434 17.539 19.000 -1.711 0.000 0.816 500 A HN 0.129 nan 8.150 nan 0.000 0.444 501 V N 0.354 120.095 119.914 -0.288 0.000 2.332 501 V HA -0.284 3.837 4.120 0.002 0.000 0.248 501 V C 2.631 178.689 176.094 -0.059 0.000 1.055 501 V CA 2.012 64.222 62.300 -0.150 0.000 1.038 501 V CB -0.778 30.957 31.823 -0.146 0.000 0.651 501 V HN 0.547 nan 8.190 nan 0.000 0.450 502 Q N -0.291 119.481 119.800 -0.047 0.000 2.234 502 Q HA -0.245 4.096 4.340 0.002 0.000 0.206 502 Q C 2.193 178.225 176.000 0.053 0.000 0.980 502 Q CA 1.431 57.243 55.803 0.015 0.000 0.869 502 Q CB -0.342 28.413 28.738 0.028 0.000 0.912 502 Q HN 0.701 nan 8.270 nan 0.000 0.436 503 Q N -0.296 119.533 119.800 0.050 0.000 2.436 503 Q HA 0.022 4.363 4.340 0.002 0.000 0.209 503 Q C 1.557 177.636 176.000 0.132 0.000 0.965 503 Q CA 0.393 56.243 55.803 0.079 0.000 0.910 503 Q CB 0.246 29.045 28.738 0.101 0.000 0.980 503 Q HN 0.352 nan 8.270 nan 0.000 0.491 504 L N 0.185 121.501 121.223 0.155 0.000 2.607 504 L HA 0.221 4.562 4.340 0.002 0.000 0.228 504 L C 0.343 177.315 176.870 0.170 0.000 1.123 504 L CA -0.100 54.882 54.840 0.235 0.000 0.890 504 L CB 0.391 42.565 42.059 0.191 0.000 1.103 504 L HN 0.109 nan 8.230 nan 0.000 0.468 505 I N 0.974 121.641 120.570 0.161 0.000 2.312 505 I HA 0.248 4.419 4.170 0.002 0.000 0.291 505 I C 0.653 176.846 176.117 0.127 0.000 1.031 505 I CA -0.287 61.070 61.300 0.094 0.000 1.293 505 I CB 1.322 39.376 38.000 0.090 0.000 1.403 505 I HN -0.034 nan 8.210 nan 0.000 0.484 506 A N 8.142 130.959 122.820 -0.005 0.000 2.354 506 A HA 0.472 4.793 4.320 0.002 0.000 0.269 506 A C -0.108 177.644 177.584 0.279 0.000 1.109 506 A CA -0.586 51.529 52.037 0.132 0.000 0.800 506 A CB 0.369 19.300 19.000 -0.115 0.000 1.045 506 A HN 0.628 nan 8.150 nan 0.000 0.489 507 K N 2.264 122.840 120.400 0.293 0.000 2.138 507 K HA 0.399 4.720 4.320 0.002 0.000 0.263 507 K C -0.664 176.013 176.600 0.128 0.000 0.965 507 K CA -0.862 55.565 56.287 0.234 0.000 0.868 507 K CB 1.777 34.352 32.500 0.126 0.000 1.083 507 K HN 0.556 nan 8.250 nan 0.000 0.443 508 L N 2.002 123.216 121.223 -0.016 0.000 2.540 508 L HA -0.009 4.332 4.340 0.002 0.000 0.276 508 L C -0.244 176.496 176.870 -0.217 0.000 1.212 508 L CA 0.829 55.417 54.840 -0.419 0.000 0.893 508 L CB 0.036 41.941 42.059 -0.256 0.000 1.138 508 L HN 0.571 nan 8.230 nan 0.000 0.491 509 D N 5.159 125.401 120.400 -0.262 0.000 2.432 509 D HA 0.171 4.812 4.640 0.002 0.000 0.265 509 D C 0.789 177.026 176.300 -0.105 0.000 1.160 509 D CA -0.387 53.544 54.000 -0.116 0.000 0.911 509 D CB 0.721 41.487 40.800 -0.056 0.000 1.052 509 D HN 0.510 nan 8.370 nan 0.000 0.508 510 M N 1.349 120.897 119.600 -0.087 0.000 2.213 510 M HA -0.097 4.384 4.480 0.002 0.000 0.263 510 M C 1.312 177.585 176.300 -0.043 0.000 1.062 510 M CA 0.756 56.017 55.300 -0.064 0.000 1.105 510 M CB -0.713 31.858 32.600 -0.048 0.000 1.385 510 M HN 0.363 nan 8.290 nan 0.000 0.417 511 N N 0.676 119.353 118.700 -0.038 0.000 2.205 511 N HA -0.164 4.577 4.740 0.002 0.000 0.186 511 N C 1.210 176.701 175.510 -0.030 0.000 1.015 511 N CA 1.128 54.160 53.050 -0.030 0.000 0.862 511 N CB -0.446 38.025 38.487 -0.026 0.000 0.986 511 N HN 0.379 nan 8.380 nan 0.000 0.429 512 N N 0.283 118.964 118.700 -0.032 0.000 2.280 512 N HA 0.156 4.897 4.740 0.002 0.000 0.192 512 N C -0.265 175.236 175.510 -0.015 0.000 1.109 512 N CA -0.180 52.854 53.050 -0.025 0.000 0.855 512 N CB 0.273 38.747 38.487 -0.021 0.000 0.974 512 N HN 0.153 nan 8.380 nan 0.000 0.482 513 A N 0.164 122.971 122.820 -0.021 0.000 2.366 513 A HA 0.337 4.658 4.320 0.002 0.000 0.249 513 A C -0.093 177.488 177.584 -0.006 0.000 1.084 513 A CA -0.179 51.851 52.037 -0.012 0.000 0.794 513 A CB 0.153 19.138 19.000 -0.025 0.000 1.034 513 A HN 0.248 nan 8.150 nan 0.000 0.491 514 N N 1.408 120.110 118.700 0.003 0.000 2.469 514 N HA 0.422 5.163 4.740 0.002 0.000 0.253 514 N C -2.859 172.652 175.510 0.002 0.000 0.970 514 N CA -1.507 51.546 53.050 0.005 0.000 0.940 514 N CB 1.117 39.612 38.487 0.013 0.000 1.128 514 N HN 0.274 nan 8.380 nan 0.000 0.503 515 P HA 0.000 nan 4.420 nan 0.000 0.265 515 P C 0.409 177.709 177.300 -0.000 0.000 1.187 515 P CA 0.129 63.227 63.100 -0.003 0.000 0.766 515 P CB 0.400 32.097 31.700 -0.004 0.000 0.820 516 M N -0.427 119.172 119.600 -0.001 0.000 2.762 516 M HA -0.249 4.232 4.480 0.002 0.000 0.190 516 M C 0.301 176.603 176.300 0.002 0.000 0.586 516 M CA 1.374 56.674 55.300 -0.000 0.000 0.620 516 M CB -2.213 30.387 32.600 -0.000 0.000 2.269 516 M HN 0.511 nan 8.290 nan 0.000 0.563 517 D N -0.587 119.816 120.400 0.005 0.000 2.971 517 D HA 0.246 4.887 4.640 0.002 0.000 0.221 517 D C 0.111 176.418 176.300 0.013 0.000 1.406 517 D CA 1.569 55.574 54.000 0.009 0.000 1.328 517 D CB 0.827 41.633 40.800 0.011 0.000 1.369 517 D HN 0.593 nan 8.370 nan 0.000 0.364 518 C N 0.743 120.053 119.300 0.017 0.000 3.171 518 C HA 0.741 5.202 4.460 0.002 0.000 0.336 518 C C -0.072 174.934 174.990 0.026 0.000 1.198 518 C CA -1.347 57.688 59.018 0.027 0.000 1.319 518 C CB 0.143 27.908 27.740 0.042 0.000 1.682 518 C HN 0.307 nan 8.230 nan 0.000 0.497 519 L N 1.987 123.230 121.223 0.034 0.000 2.490 519 L HA 0.766 5.107 4.340 0.002 0.000 0.245 519 L C 0.745 177.641 176.870 0.042 0.000 1.185 519 L CA 0.145 54.992 54.840 0.012 0.000 0.813 519 L CB 0.892 42.956 42.059 0.010 0.000 1.233 519 L HN 1.116 nan 8.230 nan 0.000 0.489 520 A N -0.003 122.796 122.820 -0.034 0.000 2.549 520 A HA 0.703 5.024 4.320 0.002 0.000 0.297 520 A C -1.923 175.559 177.584 -0.170 0.000 1.061 520 A CA -0.381 51.668 52.037 0.021 0.000 0.690 520 A CB 1.150 20.162 19.000 0.019 0.000 1.287 520 A HN 0.463 nan 8.150 nan 0.000 0.402 521 Y N 0.091 120.476 120.300 0.140 0.000 2.485 521 Y HA 0.730 5.280 4.550 0.001 0.000 0.345 521 Y C 0.325 176.306 175.900 0.135 0.000 0.998 521 Y CA -0.502 57.688 58.100 0.150 0.000 1.059 521 Y CB 2.142 40.723 38.460 0.202 0.000 1.234 521 Y HN 0.761 nan 8.280 nan 0.000 0.461 522 R N 2.626 123.276 120.500 0.250 0.000 2.387 522 R HA 0.539 4.880 4.340 0.002 0.000 0.314 522 R C -2.296 174.175 176.300 0.285 0.000 0.958 522 R CA -0.671 55.545 56.100 0.195 0.000 0.846 522 R CB 0.396 30.764 30.300 0.113 0.000 1.147 522 R HN 0.546 nan 8.270 nan 0.000 0.447 523 F N 4.493 124.497 119.950 0.089 0.000 2.716 523 F HA 0.425 4.953 4.527 0.001 0.000 0.354 523 F C -1.284 174.575 175.800 0.098 0.000 1.168 523 F CA -0.929 57.100 58.000 0.049 0.000 1.045 523 F CB 1.189 40.174 39.000 -0.025 0.000 1.311 523 F HN 0.544 nan 8.300 nan 0.000 0.477 524 D N 5.808 126.015 120.400 -0.323 0.000 2.253 524 D HA 0.514 5.155 4.640 0.002 0.000 0.249 524 D C -0.347 175.611 176.300 -0.570 0.000 1.049 524 D CA 0.126 53.960 54.000 -0.276 0.000 0.929 524 D CB 2.424 43.143 40.800 -0.135 0.000 1.176 524 D HN 0.415 nan 8.370 nan 0.000 0.437 525 I N 0.632 121.000 120.570 -0.338 0.000 2.509 525 I HA 0.256 4.427 4.170 0.002 0.000 0.293 525 I C -0.626 175.401 176.117 -0.149 0.000 1.020 525 I CA -0.874 60.234 61.300 -0.320 0.000 1.088 525 I CB 2.297 40.147 38.000 -0.250 0.000 1.267 525 I HN -0.072 nan 8.210 nan 0.000 0.430 526 V N 6.653 126.503 119.914 -0.107 0.000 2.378 526 V HA 0.462 4.583 4.120 0.002 0.000 0.288 526 V C 0.011 176.102 176.094 -0.005 0.000 1.016 526 V CA -0.533 61.736 62.300 -0.051 0.000 0.840 526 V CB 1.424 33.214 31.823 -0.056 0.000 0.994 526 V HN 0.475 nan 8.190 nan 0.000 0.431 527 L N 3.877 125.109 121.223 0.015 0.000 2.358 527 L HA 0.615 4.956 4.340 0.002 0.000 0.268 527 L C 0.685 177.594 176.870 0.064 0.000 1.032 527 L CA -1.041 53.829 54.840 0.049 0.000 0.805 527 L CB 1.208 43.300 42.059 0.056 0.000 1.253 527 L HN 0.554 nan 8.230 nan 0.000 0.452 528 R N 0.439 120.993 120.500 0.089 0.000 2.583 528 R HA 0.071 4.412 4.340 0.002 0.000 0.274 528 R C 0.305 176.732 176.300 0.212 0.000 0.998 528 R CA 0.001 56.177 56.100 0.126 0.000 1.081 528 R CB -0.103 30.295 30.300 0.163 0.000 0.940 528 R HN 0.793 nan 8.270 nan 0.000 0.413 529 G N 1.818 110.682 108.800 0.106 0.000 2.340 529 G HA2 -0.040 3.921 3.960 0.002 0.000 0.245 529 G HA3 -0.040 3.921 3.960 0.002 0.000 0.245 529 G C -0.556 174.552 174.900 0.346 0.000 1.294 529 G CA -0.312 44.869 45.100 0.134 0.000 0.896 529 G HN 0.566 nan 8.290 nan 0.000 0.522 530 Q N 1.127 121.118 119.800 0.319 0.000 2.325 530 Q HA 0.502 4.843 4.340 0.002 0.000 0.262 530 Q C 0.284 176.176 176.000 -0.179 0.000 0.968 530 Q CA -0.874 54.849 55.803 -0.133 0.000 0.877 530 Q CB 0.962 29.651 28.738 -0.081 0.000 1.253 530 Q HN 0.780 nan 8.270 nan 0.000 0.448 531 R N 0.354 120.673 120.500 -0.301 0.000 2.912 531 R HA 0.779 5.120 4.340 0.002 0.000 0.262 531 R C -1.124 174.990 176.300 -0.310 0.000 1.057 531 R CA -0.825 55.087 56.100 -0.314 0.000 0.981 531 R CB 0.768 30.912 30.300 -0.260 0.000 1.201 531 R HN 0.351 nan 8.270 nan 0.000 0.484 532 K N 0.428 120.673 120.400 -0.259 0.000 2.118 532 K HA 0.295 4.616 4.320 0.002 0.000 0.264 532 K C 0.235 176.673 176.600 -0.270 0.000 1.000 532 K CA -0.114 56.042 56.287 -0.219 0.000 0.929 532 K CB 0.453 32.859 32.500 -0.156 0.000 1.021 532 K HN 0.785 nan 8.250 nan 0.000 0.463 533 T N -0.325 114.097 114.554 -0.219 0.000 2.856 533 T HA 0.477 4.829 4.350 0.002 0.000 0.306 533 T C 0.063 174.659 174.700 -0.172 0.000 1.062 533 T CA 0.231 62.195 62.100 -0.227 0.000 1.083 533 T CB 0.085 68.882 68.868 -0.118 0.000 0.984 533 T HN 1.129 nan 8.240 nan 0.000 0.542 534 H N -1.395 117.645 119.070 -0.050 0.000 3.038 534 H HA 0.433 4.990 4.556 0.001 0.000 0.362 534 H C -0.487 174.858 175.328 0.029 0.000 1.167 534 H CA -2.549 53.427 56.048 -0.119 0.000 1.197 534 H CB -0.347 29.374 29.762 -0.069 0.000 1.840 534 H HN 0.589 nan 8.280 nan 0.000 0.540 535 F N -0.653 119.388 119.950 0.152 0.000 3.019 535 F HA -0.260 4.267 4.527 0.002 0.000 0.259 535 F C 0.480 176.325 175.800 0.074 0.000 0.976 535 F CA 1.282 59.328 58.000 0.076 0.000 0.876 535 F CB -1.527 37.491 39.000 0.031 0.000 0.784 535 F HN 0.706 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.111 0.000 0.976 536 E CB 0.000 29.738 29.700 0.063 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440