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 3pcf_1_R DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.521 122.298 122.820 -0.002 0.000 2.332 302 A HA 0.643 4.964 4.320 0.001 0.000 0.258 302 A C 0.296 177.884 177.584 0.006 0.000 1.087 302 A CA 0.748 52.786 52.037 0.002 0.000 0.802 302 A CB -0.104 18.897 19.000 0.001 0.000 1.042 302 A HN 1.016 nan 8.150 nan 0.000 0.489 303 Q N 0.018 119.823 119.800 0.009 0.000 2.423 303 Q HA 0.526 4.866 4.340 0.001 0.000 0.278 303 Q C -0.958 175.049 176.000 0.012 0.000 1.097 303 Q CA -0.282 55.525 55.803 0.006 0.000 0.809 303 Q CB 1.284 30.021 28.738 -0.001 0.000 1.391 303 Q HN 0.871 nan 8.270 nan 0.000 0.428 304 D N 0.652 121.057 120.400 0.008 0.000 2.508 304 D HA 0.121 4.762 4.640 0.001 0.000 0.224 304 D C 0.382 176.674 176.300 -0.013 0.000 1.171 304 D CA 0.145 54.151 54.000 0.010 0.000 1.006 304 D CB 0.154 40.962 40.800 0.013 0.000 1.073 304 D HN 0.621 nan 8.370 nan 0.000 0.513 305 N N 0.498 119.184 118.700 -0.023 0.000 2.227 305 N HA 0.064 4.805 4.740 0.001 0.000 0.196 305 N C -0.300 175.147 175.510 -0.106 0.000 1.142 305 N CA -0.314 52.702 53.050 -0.058 0.000 0.887 305 N CB 0.579 39.037 38.487 -0.049 0.000 1.022 305 N HN 0.014 nan 8.380 nan 0.000 0.500 306 S N -0.247 115.378 115.700 -0.125 0.000 2.689 306 S HA 0.628 5.099 4.470 0.001 0.000 0.306 306 S C -0.631 173.795 174.600 -0.290 0.000 1.104 306 S CA -0.835 57.198 58.200 -0.277 0.000 0.973 306 S CB 1.880 64.827 63.200 -0.422 0.000 1.121 306 S HN 0.072 nan 8.310 nan 0.000 0.523 307 R N 0.330 120.565 120.500 -0.443 0.000 2.744 307 R HA 0.518 4.859 4.340 0.001 0.000 0.279 307 R C -1.824 174.161 176.300 -0.526 0.000 0.977 307 R CA -0.447 55.475 56.100 -0.298 0.000 0.906 307 R CB 1.324 31.518 30.300 -0.176 0.000 1.197 307 R HN 0.521 nan 8.270 nan 0.000 0.463 308 F N 0.524 120.491 119.950 0.027 0.000 2.482 308 F HA 0.292 4.820 4.527 0.001 0.000 0.331 308 F C 0.628 176.462 175.800 0.056 0.000 1.115 308 F CA -1.006 57.026 58.000 0.054 0.000 0.955 308 F CB 1.648 40.677 39.000 0.047 0.000 1.136 308 F HN 0.034 nan 8.300 nan 0.000 0.452 309 V N 5.067 125.114 119.914 0.221 0.000 2.752 309 V HA -0.127 3.994 4.120 0.001 0.000 0.306 309 V C 0.733 176.902 176.094 0.125 0.000 1.099 309 V CA -0.085 62.292 62.300 0.128 0.000 1.240 309 V CB -0.395 31.464 31.823 0.059 0.000 0.887 309 V HN 0.356 nan 8.190 nan 0.000 0.499 310 I N 5.090 125.715 120.570 0.091 0.000 2.815 310 I HA 0.068 4.239 4.170 0.001 0.000 0.291 310 I C 1.062 177.227 176.117 0.080 0.000 1.209 310 I CA 0.440 61.790 61.300 0.083 0.000 1.431 310 I CB -0.311 37.728 38.000 0.065 0.000 1.351 310 I HN 0.639 nan 8.210 nan 0.000 0.585 311 R N 3.142 123.698 120.500 0.094 0.000 2.543 311 R HA 0.057 4.398 4.340 0.001 0.000 0.277 311 R C -0.232 176.153 176.300 0.142 0.000 1.074 311 R CA -0.418 55.763 56.100 0.136 0.000 1.076 311 R CB 0.454 30.825 30.300 0.117 0.000 0.993 311 R HN 0.479 nan 8.270 nan 0.000 0.459 312 D N 2.467 122.978 120.400 0.186 0.000 2.428 312 D HA 0.073 4.713 4.640 0.001 0.000 0.221 312 D C 0.349 176.835 176.300 0.309 0.000 1.123 312 D CA -0.171 53.933 54.000 0.172 0.000 0.869 312 D CB 0.643 41.492 40.800 0.083 0.000 1.032 312 D HN 0.347 nan 8.370 nan 0.000 0.506 313 R N 2.581 123.223 120.500 0.236 0.000 2.328 313 R HA 0.126 4.467 4.340 0.001 0.000 0.200 313 R C 0.749 177.163 176.300 0.190 0.000 0.983 313 R CA 0.138 56.368 56.100 0.217 0.000 1.062 313 R CB 0.317 30.692 30.300 0.125 0.000 0.956 313 R HN 0.354 nan 8.270 nan 0.000 0.479 314 N N -0.761 118.059 118.700 0.200 0.000 2.250 314 N HA -0.072 4.669 4.740 0.001 0.000 0.190 314 N C 0.799 176.433 175.510 0.206 0.000 1.116 314 N CA 0.167 53.315 53.050 0.163 0.000 0.881 314 N CB 0.322 38.885 38.487 0.128 0.000 1.006 314 N HN 0.371 nan 8.380 nan 0.000 0.491 315 W N 2.089 123.405 121.300 0.026 0.000 2.488 315 W HA 0.012 4.671 4.660 -0.001 0.000 0.304 315 W C 0.515 176.998 176.519 -0.060 0.000 1.175 315 W CA 0.812 58.126 57.345 -0.051 0.000 1.365 315 W CB -0.241 29.148 29.460 -0.118 0.000 1.131 315 W HN -0.024 nan 8.180 nan 0.000 0.520 316 H N 1.523 120.684 119.070 0.151 0.000 2.757 316 H HA 0.073 4.630 4.556 0.002 0.000 0.370 316 H C -1.764 173.567 175.328 0.005 0.000 1.172 316 H CA -0.600 55.475 56.048 0.045 0.000 1.426 316 H CB -0.050 29.781 29.762 0.114 0.000 1.438 316 H HN -0.078 nan 8.280 nan 0.000 0.612 317 P HA 0.041 nan 4.420 nan 0.000 0.274 317 P C -0.104 177.257 177.300 0.102 0.000 1.231 317 P CA -0.484 62.662 63.100 0.078 0.000 0.790 317 P CB 1.168 32.914 31.700 0.077 0.000 0.951 318 K N 1.152 121.599 120.400 0.078 0.000 2.120 318 K HA 0.306 4.627 4.320 0.001 0.000 0.245 318 K C 1.505 178.145 176.600 0.067 0.000 1.024 318 K CA -0.414 55.915 56.287 0.070 0.000 0.906 318 K CB 0.036 32.569 32.500 0.056 0.000 1.051 318 K HN 0.447 nan 8.250 nan 0.000 0.491 319 A N 0.958 123.809 122.820 0.051 0.000 1.898 319 A HA -0.086 4.234 4.320 0.001 0.000 0.216 319 A C 0.793 178.396 177.584 0.032 0.000 1.181 319 A CA 0.982 53.043 52.037 0.040 0.000 0.620 319 A CB -0.177 18.838 19.000 0.025 0.000 0.819 319 A HN 0.426 nan 8.150 nan 0.000 0.442 320 L N 1.759 123.000 121.223 0.030 0.000 2.272 320 L HA 0.471 4.811 4.340 0.001 0.000 0.284 320 L C -0.109 176.784 176.870 0.039 0.000 1.045 320 L CA 0.522 55.375 54.840 0.021 0.000 0.842 320 L CB 0.915 42.981 42.059 0.012 0.000 1.224 320 L HN 0.196 nan 8.230 nan 0.000 0.430 321 T N 2.876 117.463 114.554 0.055 0.000 3.241 321 T HA 0.401 4.752 4.350 0.001 0.000 0.387 321 T C -1.847 172.908 174.700 0.092 0.000 1.451 321 T CA -1.550 60.601 62.100 0.085 0.000 1.363 321 T CB 0.764 69.710 68.868 0.130 0.000 1.074 321 T HN 0.422 nan 8.240 nan 0.000 0.598 322 P HA -0.187 nan 4.420 nan 0.000 0.218 322 P C 0.949 178.286 177.300 0.061 0.000 1.150 322 P CA 1.296 64.419 63.100 0.038 0.000 0.841 322 P CB 0.189 31.900 31.700 0.018 0.000 0.784 323 D N -2.163 118.286 120.400 0.081 0.000 2.218 323 D HA -0.153 4.487 4.640 0.001 0.000 0.204 323 D C 0.696 177.096 176.300 0.165 0.000 0.976 323 D CA 0.878 54.929 54.000 0.084 0.000 0.853 323 D CB -0.687 40.150 40.800 0.062 0.000 0.939 323 D HN 0.236 nan 8.370 nan 0.000 0.481 324 Y N 2.480 122.811 120.300 0.053 0.000 2.714 324 Y HA 0.160 4.711 4.550 0.001 0.000 0.333 324 Y C 1.068 177.013 175.900 0.075 0.000 1.220 324 Y CA -1.081 57.090 58.100 0.118 0.000 1.513 324 Y CB -0.515 38.027 38.460 0.137 0.000 1.435 324 Y HN -0.221 nan 8.280 nan 0.000 0.489 325 K N 1.250 121.736 120.400 0.143 0.000 2.097 325 K HA -0.247 4.074 4.320 0.001 0.000 0.214 325 K C 1.620 178.151 176.600 -0.115 0.000 1.052 325 K CA 2.507 58.789 56.287 -0.009 0.000 0.932 325 K CB -0.128 32.359 32.500 -0.021 0.000 0.716 325 K HN 0.501 nan 8.250 nan 0.000 0.455 326 T N 0.712 115.134 114.554 -0.219 0.000 2.867 326 T HA -0.138 4.213 4.350 0.001 0.000 0.268 326 T C 2.075 176.575 174.700 -0.333 0.000 1.057 326 T CA 1.507 63.450 62.100 -0.262 0.000 1.136 326 T CB -0.298 68.413 68.868 -0.262 0.000 0.874 326 T HN 0.451 nan 8.240 nan 0.000 0.466 327 S N 1.657 117.041 115.700 -0.527 0.000 2.419 327 S HA -0.113 4.358 4.470 0.001 0.000 0.235 327 S C 1.999 176.513 174.600 -0.143 0.000 1.019 327 S CA 0.798 58.811 58.200 -0.312 0.000 0.982 327 S CB -0.904 62.151 63.200 -0.242 0.000 0.789 327 S HN 0.540 nan 8.310 nan 0.000 0.490 328 I N 2.116 122.616 120.570 -0.117 0.000 2.118 328 I HA -0.207 3.964 4.170 0.001 0.000 0.241 328 I C 2.952 179.038 176.117 -0.053 0.000 1.070 328 I CA 1.668 62.930 61.300 -0.063 0.000 1.327 328 I CB -0.567 37.405 38.000 -0.046 0.000 1.034 328 I HN 0.497 nan 8.210 nan 0.000 0.405 329 A N 0.061 122.845 122.820 -0.060 0.000 2.178 329 A HA 0.082 4.402 4.320 0.001 0.000 0.211 329 A C 1.801 179.359 177.584 -0.043 0.000 1.157 329 A CA 0.261 52.272 52.037 -0.043 0.000 0.780 329 A CB -0.176 18.801 19.000 -0.037 0.000 0.828 329 A HN 0.337 nan 8.150 nan 0.000 0.476 330 R N 0.673 121.136 120.500 -0.061 0.000 2.609 330 R HA 0.177 4.518 4.340 0.001 0.000 0.326 330 R C -0.514 175.764 176.300 -0.038 0.000 1.090 330 R CA 0.422 56.492 56.100 -0.049 0.000 1.072 330 R CB 0.223 30.486 30.300 -0.061 0.000 1.330 330 R HN 0.470 nan 8.270 nan 0.000 0.572 331 S N 0.033 115.715 115.700 -0.031 0.000 2.521 331 S HA 0.593 5.064 4.470 0.001 0.000 0.295 331 S C -2.600 171.995 174.600 -0.008 0.000 1.098 331 S CA -1.754 56.437 58.200 -0.015 0.000 0.999 331 S CB 2.213 65.404 63.200 -0.015 0.000 1.034 331 S HN -0.123 nan 8.310 nan 0.000 0.483 332 P HA 0.368 nan 4.420 nan 0.000 0.269 332 P C 0.210 177.511 177.300 0.002 0.000 1.215 332 P CA -0.599 62.502 63.100 0.001 0.000 0.780 332 P CB 0.492 32.195 31.700 0.005 0.000 0.898 333 R N -0.275 120.226 120.500 0.002 0.000 2.335 333 R HA 0.164 4.505 4.340 0.001 0.000 0.210 333 R C 0.501 176.805 176.300 0.006 0.000 0.892 333 R CA 0.306 56.408 56.100 0.003 0.000 1.048 333 R CB 0.231 30.532 30.300 0.001 0.000 1.067 333 R HN 0.562 nan 8.270 nan 0.000 0.524 334 Q N 0.278 120.082 119.800 0.006 0.000 2.205 334 Q HA 0.496 4.836 4.340 0.001 0.000 0.249 334 Q C -0.362 175.644 176.000 0.011 0.000 0.948 334 Q CA -0.451 55.357 55.803 0.008 0.000 0.895 334 Q CB 1.633 30.375 28.738 0.007 0.000 1.249 334 Q HN 0.046 nan 8.270 nan 0.000 0.458 335 A N 1.676 124.504 122.820 0.012 0.000 2.371 335 A HA 0.362 4.683 4.320 0.001 0.000 0.257 335 A C 0.138 177.731 177.584 0.015 0.000 1.089 335 A CA -0.431 51.615 52.037 0.015 0.000 0.794 335 A CB 0.134 19.144 19.000 0.017 0.000 1.029 335 A HN 0.680 nan 8.150 nan 0.000 0.488 336 L N 1.312 122.545 121.223 0.017 0.000 2.483 336 L HA 0.150 4.491 4.340 0.001 0.000 0.275 336 L C -0.187 176.693 176.870 0.017 0.000 1.220 336 L CA -0.284 54.566 54.840 0.016 0.000 0.833 336 L CB 0.544 42.613 42.059 0.018 0.000 1.102 336 L HN 0.409 nan 8.230 nan 0.000 0.490 337 V N 1.894 121.818 119.914 0.016 0.000 2.364 337 V HA 0.155 4.276 4.120 0.001 0.000 0.272 337 V C 0.256 176.362 176.094 0.019 0.000 1.036 337 V CA -0.420 61.890 62.300 0.017 0.000 0.880 337 V CB 1.314 33.146 31.823 0.015 0.000 0.991 337 V HN 0.804 nan 8.190 nan 0.000 0.460 338 S N 6.572 122.285 115.700 0.022 0.000 2.565 338 S HA 0.696 5.166 4.470 0.001 0.000 0.276 338 S C -0.141 174.474 174.600 0.025 0.000 1.326 338 S CA -0.332 57.883 58.200 0.026 0.000 1.045 338 S CB 0.680 63.897 63.200 0.029 0.000 0.918 338 S HN 0.713 nan 8.310 nan 0.000 0.505 339 I N -0.712 119.875 120.570 0.028 0.000 2.894 339 I HA 0.652 4.823 4.170 0.001 0.000 0.302 339 I C -2.647 173.490 176.117 0.034 0.000 1.188 339 I CA -2.594 58.723 61.300 0.028 0.000 1.014 339 I CB 1.420 39.434 38.000 0.024 0.000 1.242 339 I HN 0.353 nan 8.210 nan 0.000 0.430 340 P HA 0.181 nan 4.420 nan 0.000 0.270 340 P C -1.207 176.119 177.300 0.043 0.000 1.223 340 P CA -0.152 62.971 63.100 0.038 0.000 0.785 340 P CB 0.584 32.303 31.700 0.033 0.000 0.923 341 Q N 0.352 120.183 119.800 0.052 0.000 2.286 341 Q HA 0.398 4.739 4.340 0.001 0.000 0.257 341 Q C 0.353 176.384 176.000 0.052 0.000 0.941 341 Q CA -0.186 55.656 55.803 0.065 0.000 0.912 341 Q CB 0.983 29.778 28.738 0.095 0.000 1.192 341 Q HN 0.620 nan 8.270 nan 0.000 0.410 342 S N 1.209 116.940 115.700 0.052 0.000 2.811 342 S HA 0.379 4.849 4.470 0.001 0.000 0.311 342 S C 0.661 175.289 174.600 0.047 0.000 1.152 342 S CA -0.849 57.375 58.200 0.040 0.000 0.864 342 S CB 0.558 63.776 63.200 0.030 0.000 1.226 342 S HN 0.744 nan 8.310 nan 0.000 0.541 343 I N 1.395 121.987 120.570 0.036 0.000 2.335 343 I HA -0.167 4.004 4.170 0.001 0.000 0.251 343 I C 2.170 178.308 176.117 0.034 0.000 1.129 343 I CA 1.725 63.047 61.300 0.036 0.000 1.402 343 I CB -0.395 37.618 38.000 0.022 0.000 1.069 343 I HN 0.734 nan 8.210 nan 0.000 0.424 344 S N 0.510 116.227 115.700 0.028 0.000 2.359 344 S HA -0.233 4.237 4.470 0.001 0.000 0.224 344 S C 1.735 176.349 174.600 0.023 0.000 1.035 344 S CA 1.991 60.203 58.200 0.021 0.000 1.018 344 S CB -0.273 62.938 63.200 0.018 0.000 0.876 344 S HN 0.545 nan 8.310 nan 0.000 0.448 345 E N 0.201 120.422 120.200 0.035 0.000 2.318 345 E HA 0.011 4.362 4.350 0.001 0.000 0.193 345 E C 2.005 178.637 176.600 0.053 0.000 0.998 345 E CA 1.075 57.495 56.400 0.034 0.000 0.859 345 E CB -0.141 29.586 29.700 0.044 0.000 0.812 345 E HN 0.643 nan 8.360 nan 0.000 0.492 346 T N -1.965 112.658 114.554 0.116 0.000 3.122 346 T HA 0.109 4.460 4.350 0.001 0.000 0.250 346 T C 0.703 175.524 174.700 0.203 0.000 1.067 346 T CA 0.117 62.369 62.100 0.253 0.000 0.966 346 T CB -0.275 68.766 68.868 0.289 0.000 1.002 346 T HN 0.107 nan 8.240 nan 0.000 0.542 347 T N -2.018 112.587 114.554 0.085 0.000 2.926 347 T HA 0.824 5.174 4.350 0.001 0.000 0.289 347 T C -0.043 174.657 174.700 0.001 0.000 1.054 347 T CA -0.526 61.604 62.100 0.050 0.000 1.015 347 T CB 1.940 70.825 68.868 0.028 0.000 1.167 347 T HN 0.534 nan 8.240 nan 0.000 0.526 348 G N 0.425 109.213 108.800 -0.021 0.000 2.506 348 G HA2 0.639 4.599 3.960 0.001 0.000 0.292 348 G HA3 0.639 4.599 3.960 0.001 0.000 0.292 348 G C -3.131 171.699 174.900 -0.117 0.000 1.425 348 G CA -1.115 43.953 45.100 -0.054 0.000 0.788 348 G HN 0.790 nan 8.290 nan 0.000 0.490 349 P HA 0.208 nan 4.420 nan 0.000 0.271 349 P C -1.058 175.908 177.300 -0.558 0.000 1.218 349 P CA -0.338 62.480 63.100 -0.470 0.000 0.780 349 P CB 1.064 32.276 31.700 -0.813 0.000 0.901 350 N N 1.940 120.332 118.700 -0.512 0.000 2.443 350 N HA 0.167 4.908 4.740 0.001 0.000 0.269 350 N C -0.648 174.649 175.510 -0.354 0.000 0.985 350 N CA -0.504 52.359 53.050 -0.311 0.000 0.921 350 N CB 0.386 38.788 38.487 -0.141 0.000 1.195 350 N HN 0.123 nan 8.380 nan 0.000 0.492 351 F N 1.605 121.575 119.950 0.034 0.000 2.664 351 F HA 0.229 4.757 4.527 0.001 0.000 0.301 351 F C 2.124 177.956 175.800 0.053 0.000 1.126 351 F CA -0.270 57.764 58.000 0.056 0.000 1.373 351 F CB 0.066 39.139 39.000 0.123 0.000 1.042 351 F HN 0.421 nan 8.300 nan 0.000 0.535 352 S N -0.455 115.262 115.700 0.028 0.000 2.374 352 S HA -0.252 4.218 4.470 0.001 0.000 0.227 352 S C 1.361 175.858 174.600 -0.172 0.000 1.037 352 S CA 1.624 59.753 58.200 -0.119 0.000 1.024 352 S CB -0.460 62.521 63.200 -0.365 0.000 0.861 352 S HN 0.579 nan 8.310 nan 0.000 0.456 353 H N -0.499 118.636 119.070 0.109 0.000 2.524 353 H HA 0.326 4.883 4.556 0.001 0.000 0.280 353 H C -0.010 175.317 175.328 -0.003 0.000 1.018 353 H CA -0.639 55.443 56.048 0.056 0.000 1.165 353 H CB 0.063 29.840 29.762 0.026 0.000 1.411 353 H HN 0.157 nan 8.280 nan 0.000 0.569 354 L N 1.277 122.503 121.223 0.006 0.000 2.439 354 L HA 0.261 4.601 4.340 0.001 0.000 0.269 354 L C 0.909 177.507 176.870 -0.452 0.000 1.179 354 L CA -0.024 54.649 54.840 -0.277 0.000 0.828 354 L CB 0.683 42.473 42.059 -0.449 0.000 1.106 354 L HN 0.171 nan 8.230 nan 0.000 0.467 355 G N 4.591 113.180 108.800 -0.353 0.000 2.663 355 G HA2 0.336 4.297 3.960 0.001 0.000 0.320 355 G HA3 0.336 4.297 3.960 0.001 0.000 0.320 355 G C -0.696 174.061 174.900 -0.239 0.000 0.937 355 G CA -0.387 44.590 45.100 -0.205 0.000 1.332 355 G HN 0.429 nan 8.290 nan 0.000 0.461 356 F N 1.827 121.799 119.950 0.037 0.000 2.427 356 F HA 0.426 4.954 4.527 0.001 0.000 0.352 356 F C 1.386 177.199 175.800 0.022 0.000 1.100 356 F CA -0.418 57.601 58.000 0.031 0.000 1.191 356 F CB 1.125 40.141 39.000 0.026 0.000 1.128 356 F HN 0.461 nan 8.300 nan 0.000 0.533 357 G N 1.096 110.020 108.800 0.207 0.000 2.636 357 G HA2 0.335 4.295 3.960 0.001 0.000 0.246 357 G HA3 0.335 4.295 3.960 0.001 0.000 0.246 357 G C 0.826 175.792 174.900 0.109 0.000 1.216 357 G CA -0.155 45.009 45.100 0.108 0.000 0.854 357 G HN 0.914 nan 8.290 nan 0.000 0.572 358 A N -0.111 122.692 122.820 -0.028 0.000 2.015 358 A HA -0.019 4.301 4.320 0.001 0.000 0.219 358 A C 1.619 179.244 177.584 0.067 0.000 1.163 358 A CA 1.317 53.300 52.037 -0.089 0.000 0.646 358 A CB -0.253 18.531 19.000 -0.360 0.000 0.806 358 A HN 0.623 nan 8.150 nan 0.000 0.448 359 H N -0.845 118.343 119.070 0.198 0.000 2.528 359 H HA 0.144 4.700 4.556 0.001 0.000 0.282 359 H C 0.470 175.935 175.328 0.227 0.000 1.097 359 H CA -0.270 55.886 56.048 0.179 0.000 1.121 359 H CB -0.025 29.790 29.762 0.089 0.000 1.590 359 H HN 0.377 nan 8.280 nan 0.000 0.553 360 D N 0.407 121.058 120.400 0.418 0.000 2.172 360 D HA -0.182 4.459 4.640 0.001 0.000 0.196 360 D C 1.635 178.193 176.300 0.430 0.000 0.999 360 D CA 1.561 55.785 54.000 0.373 0.000 0.856 360 D CB -0.143 40.872 40.800 0.358 0.000 0.934 360 D HN 0.780 nan 8.370 nan 0.000 0.453 361 H N -2.637 116.574 119.070 0.236 0.000 2.549 361 H HA 0.286 4.843 4.556 0.001 0.000 0.279 361 H C -0.339 175.198 175.328 0.348 0.000 1.018 361 H CA -0.443 55.813 56.048 0.346 0.000 1.175 361 H CB 0.335 30.112 29.762 0.025 0.000 1.485 361 H HN -0.199 nan 8.280 nan 0.000 0.543 362 D N 1.224 121.515 120.400 -0.183 0.000 2.458 362 D HA 0.077 4.717 4.640 0.001 0.000 0.258 362 D C 0.582 176.878 176.300 -0.006 0.000 1.134 362 D CA -0.610 53.275 54.000 -0.191 0.000 0.915 362 D CB 0.818 41.393 40.800 -0.375 0.000 1.028 362 D HN 0.199 nan 8.370 nan 0.000 0.508 363 L N 2.752 124.015 121.223 0.066 0.000 2.353 363 L HA -0.096 4.245 4.340 0.001 0.000 0.220 363 L C 1.963 178.910 176.870 0.129 0.000 1.133 363 L CA 0.747 55.631 54.840 0.074 0.000 0.798 363 L CB -0.335 41.788 42.059 0.106 0.000 0.922 363 L HN 0.442 nan 8.230 nan 0.000 0.445 364 L N -1.625 119.657 121.223 0.099 0.000 2.240 364 L HA -0.057 4.284 4.340 0.001 0.000 0.211 364 L C 1.883 178.782 176.870 0.049 0.000 1.106 364 L CA 1.539 56.437 54.840 0.095 0.000 0.793 364 L CB -0.233 41.853 42.059 0.044 0.000 0.927 364 L HN 0.201 nan 8.230 nan 0.000 0.446 365 L N -1.048 120.163 121.223 -0.020 0.000 2.749 365 L HA 0.153 4.494 4.340 0.001 0.000 0.242 365 L C 1.377 178.264 176.870 0.029 0.000 1.103 365 L CA 0.096 54.899 54.840 -0.062 0.000 0.906 365 L CB -0.221 41.631 42.059 -0.345 0.000 1.228 365 L HN 0.293 nan 8.230 nan 0.000 0.517 366 N N 0.521 119.267 118.700 0.076 0.000 2.521 366 N HA -0.101 4.639 4.740 0.001 0.000 0.188 366 N C 0.237 175.830 175.510 0.139 0.000 1.146 366 N CA 0.172 53.302 53.050 0.134 0.000 0.893 366 N CB -0.059 38.518 38.487 0.149 0.000 0.975 366 N HN 0.213 nan 8.380 nan 0.000 0.451 372 L N 2.461 123.718 121.223 0.056 0.000 2.322 372 L HA 0.634 4.975 4.340 0.001 0.000 0.279 372 L C -1.967 174.943 176.870 0.066 0.000 1.036 372 L CA -2.146 52.730 54.840 0.059 0.000 0.807 372 L CB 1.069 43.146 42.059 0.031 0.000 1.226 372 L HN 0.251 nan 8.230 nan 0.000 0.433 373 P HA 0.217 nan 4.420 nan 0.000 0.269 373 P C -0.386 176.898 177.300 -0.026 0.000 1.215 373 P CA -0.069 63.065 63.100 0.056 0.000 0.780 373 P CB 0.546 32.309 31.700 0.104 0.000 0.898 374 I N 1.182 121.714 120.570 -0.064 0.000 2.472 374 I HA 0.600 4.770 4.170 0.001 0.000 0.290 374 I C 0.992 177.024 176.117 -0.141 0.000 1.016 374 I CA 0.639 61.892 61.300 -0.078 0.000 1.348 374 I CB 0.716 38.678 38.000 -0.062 0.000 1.417 374 I HN 0.606 nan 8.210 nan 0.000 0.521 375 G N 4.321 113.049 108.800 -0.120 0.000 2.340 375 G HA2 -0.039 3.922 3.960 0.001 0.000 0.527 375 G HA3 -0.039 3.922 3.960 0.001 0.000 0.527 375 G C -1.290 173.537 174.900 -0.122 0.000 1.381 375 G CA -1.021 43.984 45.100 -0.157 0.000 1.001 375 G HN 0.573 nan 8.290 nan 0.000 0.626 376 E N 0.727 120.851 120.200 -0.126 0.000 2.265 376 E HA 0.290 4.641 4.350 0.001 0.000 0.272 376 E C 0.466 177.027 176.600 -0.064 0.000 1.067 376 E CA -0.075 56.275 56.400 -0.084 0.000 0.900 376 E CB 0.684 30.328 29.700 -0.094 0.000 1.017 376 E HN 0.408 nan 8.360 nan 0.000 0.431 377 R N 3.663 124.148 120.500 -0.025 0.000 2.370 377 R HA 0.285 4.625 4.340 0.001 0.000 0.309 377 R C 0.206 176.537 176.300 0.051 0.000 1.059 377 R CA 0.112 56.217 56.100 0.008 0.000 0.981 377 R CB -0.143 30.165 30.300 0.013 0.000 0.972 377 R HN 0.531 nan 8.270 nan 0.000 0.437 378 I N -0.875 119.747 120.570 0.086 0.000 2.894 378 I HA 0.520 4.691 4.170 0.001 0.000 0.302 378 I C -0.745 175.485 176.117 0.189 0.000 1.188 378 I CA -1.394 60.005 61.300 0.166 0.000 1.014 378 I CB 2.042 40.193 38.000 0.253 0.000 1.242 378 I HN 0.356 nan 8.210 nan 0.000 0.430 379 I N 4.226 124.924 120.570 0.214 0.000 2.336 379 I HA 0.366 4.536 4.170 0.001 0.000 0.292 379 I C -0.505 175.796 176.117 0.307 0.000 0.991 379 I CA -0.847 60.586 61.300 0.222 0.000 1.227 379 I CB 1.840 39.931 38.000 0.151 0.000 1.366 379 I HN 0.308 nan 8.210 nan 0.000 0.466 380 V N 6.641 126.782 119.914 0.378 0.000 2.328 380 V HA 0.744 4.864 4.120 0.001 0.000 0.278 380 V C 0.278 176.620 176.094 0.414 0.000 1.021 380 V CA -0.265 62.316 62.300 0.467 0.000 0.838 380 V CB 0.777 32.933 31.823 0.555 0.000 0.999 380 V HN 0.840 nan 8.190 nan 0.000 0.447 381 A N 3.741 126.678 122.820 0.194 0.000 2.485 381 A HA 1.092 5.412 4.320 0.001 0.000 0.292 381 A C 0.070 177.455 177.584 -0.332 0.000 1.147 381 A CA -0.126 51.811 52.037 -0.168 0.000 0.750 381 A CB 2.216 21.178 19.000 -0.063 0.000 1.331 381 A HN 1.469 nan 8.150 nan 0.000 0.419 382 G N -0.450 107.948 108.800 -0.670 0.000 2.327 382 G HA2 0.492 4.452 3.960 0.001 0.000 0.291 382 G HA3 0.492 4.452 3.960 0.001 0.000 0.291 382 G C -1.637 173.065 174.900 -0.329 0.000 1.290 382 G CA -0.823 44.066 45.100 -0.353 0.000 0.857 382 G HN 0.727 nan 8.290 nan 0.000 0.520 383 R N -1.004 119.387 120.500 -0.181 0.000 2.750 383 R HA 0.685 5.026 4.340 0.001 0.000 0.281 383 R C -1.051 175.195 176.300 -0.090 0.000 0.972 383 R CA -0.695 55.215 56.100 -0.316 0.000 0.912 383 R CB 2.407 32.374 30.300 -0.556 0.000 1.187 383 R HN 0.404 nan 8.270 nan 0.000 0.464 384 V N 4.275 124.154 119.914 -0.059 0.000 2.398 384 V HA 0.445 4.566 4.120 0.001 0.000 0.286 384 V C 0.001 176.059 176.094 -0.061 0.000 1.026 384 V CA -0.586 61.699 62.300 -0.026 0.000 0.868 384 V CB 1.323 33.166 31.823 0.032 0.000 0.982 384 V HN 0.586 nan 8.190 nan 0.000 0.443 385 V N 1.239 121.122 119.914 -0.050 0.000 3.102 385 V HA 0.842 4.963 4.120 0.001 0.000 0.312 385 V C -0.772 175.328 176.094 0.010 0.000 1.135 385 V CA -0.838 61.446 62.300 -0.026 0.000 1.022 385 V CB 2.271 34.067 31.823 -0.044 0.000 1.056 385 V HN 0.802 nan 8.190 nan 0.000 0.436 386 D N 0.695 121.124 120.400 0.049 0.000 2.478 386 D HA 0.280 4.921 4.640 0.001 0.000 0.263 386 D C 0.759 177.080 176.300 0.035 0.000 1.153 386 D CA -0.356 53.697 54.000 0.087 0.000 1.038 386 D CB 1.185 42.089 40.800 0.174 0.000 1.120 386 D HN 0.635 nan 8.370 nan 0.000 0.564 387 Q N -1.212 118.579 119.800 -0.015 0.000 2.291 387 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 387 Q C 1.070 176.920 176.000 -0.250 0.000 0.976 387 Q CA 1.202 56.898 55.803 -0.179 0.000 0.875 387 Q CB -0.294 28.275 28.738 -0.282 0.000 0.927 387 Q HN 0.535 nan 8.270 nan 0.000 0.450 388 Y N -0.923 119.369 120.300 -0.014 0.000 2.546 388 Y HA 0.118 4.669 4.550 0.002 0.000 0.287 388 Y C 1.612 177.501 175.900 -0.019 0.000 1.158 388 Y CA 0.635 58.725 58.100 -0.017 0.000 1.307 388 Y CB 0.484 38.936 38.460 -0.015 0.000 1.036 388 Y HN 0.202 nan 8.280 nan 0.000 0.532 389 G N 0.451 109.303 108.800 0.086 0.000 2.157 389 G HA2 -0.302 3.658 3.960 0.001 0.000 0.239 389 G HA3 -0.302 3.658 3.960 0.001 0.000 0.239 389 G C 0.254 175.181 174.900 0.046 0.000 0.982 389 G CA 0.008 45.133 45.100 0.042 0.000 0.650 389 G HN 0.334 nan 8.290 nan 0.000 0.527 390 K N 1.212 121.658 120.400 0.076 0.000 2.276 390 K HA 0.507 4.828 4.320 0.001 0.000 0.283 390 K C -2.278 174.338 176.600 0.027 0.000 1.044 390 K CA -1.835 54.482 56.287 0.050 0.000 0.944 390 K CB 1.112 33.650 32.500 0.063 0.000 1.012 390 K HN 0.036 nan 8.250 nan 0.000 0.472 391 P HA -0.013 nan 4.420 nan 0.000 0.272 391 P C -1.125 176.179 177.300 0.007 0.000 1.223 391 P CA -0.422 62.663 63.100 -0.025 0.000 0.784 391 P CB 0.717 32.397 31.700 -0.034 0.000 0.923 392 V N 4.264 124.181 119.914 0.005 0.000 2.266 392 V HA 0.283 4.403 4.120 0.001 0.000 0.271 392 V C -1.895 174.219 176.094 0.033 0.000 1.032 392 V CA -1.693 60.629 62.300 0.037 0.000 0.806 392 V CB 0.925 32.779 31.823 0.052 0.000 1.052 392 V HN 0.581 nan 8.190 nan 0.000 0.449 393 P HA 0.273 nan 4.420 nan 0.000 0.279 393 P C -0.109 177.219 177.300 0.048 0.000 1.252 393 P CA -0.285 62.838 63.100 0.038 0.000 0.811 393 P CB 0.595 32.316 31.700 0.034 0.000 1.035 394 N N -2.571 116.157 118.700 0.047 0.000 2.716 394 N HA -0.157 4.584 4.740 0.001 0.000 0.250 394 N C -0.165 175.402 175.510 0.095 0.000 1.033 394 N CA 0.921 54.006 53.050 0.057 0.000 0.727 394 N CB -1.662 36.848 38.487 0.040 0.000 0.950 394 N HN 0.462 nan 8.380 nan 0.000 0.541 395 T N -0.017 114.596 114.554 0.099 0.000 2.943 395 T HA 0.577 4.927 4.350 0.001 0.000 0.284 395 T C -0.511 174.283 174.700 0.156 0.000 1.015 395 T CA -0.725 61.460 62.100 0.143 0.000 1.042 395 T CB 1.020 69.957 68.868 0.115 0.000 1.055 395 T HN 0.185 nan 8.240 nan 0.000 0.500 396 L N 4.690 126.045 121.223 0.220 0.000 2.265 396 L HA 0.610 4.951 4.340 0.001 0.000 0.288 396 L C -1.047 175.895 176.870 0.121 0.000 1.058 396 L CA -0.092 54.845 54.840 0.162 0.000 0.809 396 L CB 0.806 42.922 42.059 0.095 0.000 1.179 396 L HN 0.362 nan 8.230 nan 0.000 0.429 397 V N 5.247 125.230 119.914 0.114 0.000 2.409 397 V HA 0.498 4.619 4.120 0.001 0.000 0.291 397 V C -0.394 175.843 176.094 0.239 0.000 1.020 397 V CA -0.665 61.734 62.300 0.165 0.000 0.848 397 V CB 1.537 33.418 31.823 0.097 0.000 0.990 397 V HN 0.760 nan 8.190 nan 0.000 0.430 398 E N 5.047 125.346 120.200 0.165 0.000 2.222 398 E HA 0.779 5.130 4.350 0.001 0.000 0.267 398 E C -0.775 175.787 176.600 -0.064 0.000 0.884 398 E CA -0.777 55.695 56.400 0.120 0.000 0.764 398 E CB 2.423 32.205 29.700 0.136 0.000 1.169 398 E HN 0.746 nan 8.360 nan 0.000 0.413 399 M N 0.724 120.157 119.600 -0.278 0.000 2.550 399 M HA 0.797 5.277 4.480 0.001 0.000 0.292 399 M C -1.766 174.477 176.300 -0.095 0.000 1.221 399 M CA -0.641 54.297 55.300 -0.602 0.000 0.873 399 M CB 1.402 33.116 32.600 -1.476 0.000 1.727 399 M HN 0.572 nan 8.290 nan 0.000 0.459 400 W N 0.653 121.792 121.300 -0.268 0.000 3.213 400 W HA 0.807 5.468 4.660 0.002 0.000 0.318 400 W C -1.936 174.604 176.519 0.035 0.000 1.248 400 W CA -0.469 56.810 57.345 -0.109 0.000 1.187 400 W CB 0.768 30.193 29.460 -0.059 0.000 1.403 400 W HN 1.178 nan 8.180 nan 0.000 0.556 401 Q N 1.643 121.536 119.800 0.156 0.000 2.782 401 Q HA 0.790 5.131 4.340 0.001 0.000 0.308 401 Q C -1.341 174.575 176.000 -0.139 0.000 0.883 401 Q CA -1.198 54.622 55.803 0.028 0.000 0.755 401 Q CB 1.462 30.154 28.738 -0.076 0.000 1.454 401 Q HN 0.950 nan 8.270 nan 0.000 0.452 402 A N 0.930 123.359 122.820 -0.652 0.000 2.240 402 A HA 0.608 4.928 4.320 0.001 0.000 0.292 402 A C -0.203 177.206 177.584 -0.293 0.000 1.121 402 A CA -0.048 51.488 52.037 -0.836 0.000 0.851 402 A CB 0.077 18.299 19.000 -1.296 0.000 1.167 402 A HN 0.829 nan 8.150 nan 0.000 0.503 403 N N -0.855 117.690 118.700 -0.257 0.000 2.374 403 N HA 0.386 5.127 4.740 0.001 0.000 0.284 403 N C 0.896 176.187 175.510 -0.364 0.000 1.280 403 N CA 0.249 53.049 53.050 -0.416 0.000 0.963 403 N CB -0.046 38.275 38.487 -0.276 0.000 1.141 403 N HN 0.611 nan 8.380 nan 0.000 0.565 404 A N -1.457 121.128 122.820 -0.392 0.000 2.070 404 A HA 0.052 4.373 4.320 0.001 0.000 0.220 404 A C 1.809 179.312 177.584 -0.136 0.000 1.159 404 A CA 1.648 53.528 52.037 -0.263 0.000 0.656 404 A CB -1.454 17.398 19.000 -0.246 0.000 0.800 404 A HN 0.814 nan 8.150 nan 0.000 0.453 405 G N -2.271 106.475 108.800 -0.091 0.000 3.042 405 G HA2 0.375 4.336 3.960 0.001 0.000 0.212 405 G HA3 0.375 4.336 3.960 0.001 0.000 0.212 405 G C 1.089 176.084 174.900 0.159 0.000 1.166 405 G CA 0.461 45.572 45.100 0.018 0.000 0.767 405 G HN 1.592 nan 8.290 nan 0.000 0.546 406 G N -0.361 108.477 108.800 0.064 0.000 2.137 406 G HA2 -0.255 3.706 3.960 0.001 0.000 0.237 406 G HA3 -0.255 3.706 3.960 0.001 0.000 0.237 406 G C 0.292 175.229 174.900 0.062 0.000 1.002 406 G CA 0.293 45.474 45.100 0.135 0.000 0.702 406 G HN 0.715 nan 8.290 nan 0.000 0.515 407 R N -0.128 120.366 120.500 -0.009 0.000 2.294 407 R HA 0.663 5.003 4.340 0.001 0.000 0.319 407 R C -0.437 175.787 176.300 -0.126 0.000 0.984 407 R CA -0.884 55.225 56.100 0.015 0.000 0.861 407 R CB 0.223 30.546 30.300 0.039 0.000 1.104 407 R HN 0.156 nan 8.270 nan 0.000 0.451 408 Y N 2.470 122.737 120.300 -0.056 0.000 2.310 408 Y HA 0.322 4.873 4.550 0.001 0.000 0.326 408 Y C 0.857 176.767 175.900 0.017 0.000 1.151 408 Y CA -0.289 57.790 58.100 -0.035 0.000 1.195 408 Y CB 1.230 39.633 38.460 -0.096 0.000 1.210 408 Y HN 0.393 nan 8.280 nan 0.000 0.483 409 R N 4.128 124.730 120.500 0.171 0.000 3.266 409 R HA 0.126 4.467 4.340 0.001 0.000 0.224 409 R C -1.357 175.026 176.300 0.138 0.000 1.525 409 R CA 0.098 56.243 56.100 0.076 0.000 1.364 409 R CB -0.552 29.705 30.300 -0.072 0.000 1.276 409 R HN 0.678 nan 8.270 nan 0.000 0.660 410 H N 1.699 120.793 119.070 0.041 0.000 3.086 410 H HA 0.123 4.679 4.556 0.001 0.000 0.353 410 H C -0.066 175.267 175.328 0.009 0.000 1.134 410 H CA -0.641 55.412 56.048 0.007 0.000 1.248 410 H CB 1.406 31.157 29.762 -0.018 0.000 1.878 410 H HN 0.290 nan 8.280 nan 0.000 0.527 411 K N 2.258 122.770 120.400 0.187 0.000 2.052 411 K HA -0.234 4.087 4.320 0.001 0.000 0.215 411 K C 1.231 177.951 176.600 0.201 0.000 1.053 411 K CA 2.387 58.764 56.287 0.149 0.000 0.934 411 K CB -0.052 32.491 32.500 0.072 0.000 0.717 411 K HN 0.568 nan 8.250 nan 0.000 0.450 412 N N 0.694 119.600 118.700 0.342 0.000 2.520 412 N HA -0.109 4.631 4.740 0.001 0.000 0.185 412 N C -0.017 175.509 175.510 0.028 0.000 1.068 412 N CA 0.073 53.189 53.050 0.110 0.000 0.911 412 N CB 0.020 38.515 38.487 0.013 0.000 0.961 412 N HN 0.151 nan 8.380 nan 0.000 0.446 413 D N 0.757 121.193 120.400 0.058 0.000 2.393 413 D HA 0.098 4.738 4.640 0.001 0.000 0.232 413 D C 0.304 176.666 176.300 0.103 0.000 1.192 413 D CA -0.222 53.816 54.000 0.063 0.000 0.882 413 D CB 0.445 41.303 40.800 0.096 0.000 1.038 413 D HN -0.099 nan 8.370 nan 0.000 0.499 414 R N 3.057 123.621 120.500 0.106 0.000 2.427 414 R HA 0.031 4.372 4.340 0.001 0.000 0.262 414 R C -0.119 176.277 176.300 0.159 0.000 0.943 414 R CA -0.499 55.665 56.100 0.107 0.000 1.081 414 R CB -0.764 29.585 30.300 0.081 0.000 1.166 414 R HN 0.462 nan 8.270 nan 0.000 0.534 415 Y N 2.712 123.037 120.300 0.041 0.000 2.610 415 Y HA -0.082 4.469 4.550 0.001 0.000 0.332 415 Y C 1.703 177.629 175.900 0.044 0.000 1.201 415 Y CA -0.596 57.532 58.100 0.048 0.000 1.465 415 Y CB 0.772 39.271 38.460 0.065 0.000 1.283 415 Y HN 0.043 nan 8.280 nan 0.000 0.563 416 L N 3.790 124.848 121.223 -0.275 0.000 2.362 416 L HA 0.160 4.500 4.340 0.001 0.000 0.219 416 L C 0.746 177.329 176.870 -0.478 0.000 1.134 416 L CA 0.956 55.607 54.840 -0.315 0.000 0.807 416 L CB -1.103 40.863 42.059 -0.156 0.000 0.927 416 L HN 0.666 nan 8.230 nan 0.000 0.447 417 A N 2.299 124.557 122.820 -0.936 0.000 2.462 417 A HA 0.440 4.761 4.320 0.001 0.000 0.243 417 A C -2.109 175.337 177.584 -0.230 0.000 1.076 417 A CA -0.999 50.742 52.037 -0.493 0.000 0.773 417 A CB -0.550 18.203 19.000 -0.410 0.000 1.010 417 A HN 0.297 nan 8.150 nan 0.000 0.493 418 P HA 0.283 nan 4.420 nan 0.000 0.274 418 P C -0.402 176.870 177.300 -0.047 0.000 1.237 418 P CA -0.259 62.798 63.100 -0.072 0.000 0.793 418 P CB 0.658 32.326 31.700 -0.053 0.000 0.977 419 L N 1.151 122.361 121.223 -0.021 0.000 2.453 419 L HA 0.231 4.571 4.340 0.001 0.000 0.261 419 L C 0.948 177.815 176.870 -0.004 0.000 1.179 419 L CA 0.027 54.861 54.840 -0.009 0.000 0.813 419 L CB 0.169 42.231 42.059 0.005 0.000 1.110 419 L HN 0.377 nan 8.230 nan 0.000 0.466 420 D N 2.497 122.899 120.400 0.003 0.000 2.414 420 D HA 0.211 4.852 4.640 0.001 0.000 0.232 420 D C -1.726 174.610 176.300 0.060 0.000 1.070 420 D CA -2.179 51.837 54.000 0.027 0.000 0.839 420 D CB 1.728 42.534 40.800 0.009 0.000 1.079 420 D HN 0.134 nan 8.370 nan 0.000 0.521 421 P HA -0.130 nan 4.420 nan 0.000 0.220 421 P C 0.077 177.581 177.300 0.341 0.000 1.144 421 P CA 1.018 64.236 63.100 0.196 0.000 0.800 421 P CB 0.298 32.080 31.700 0.136 0.000 0.772 422 N N -2.250 116.609 118.700 0.265 0.000 2.235 422 N HA 0.151 4.891 4.740 0.001 0.000 0.209 422 N C -0.606 175.123 175.510 0.365 0.000 1.122 422 N CA -0.249 53.014 53.050 0.355 0.000 0.845 422 N CB 0.026 38.636 38.487 0.205 0.000 1.004 422 N HN 0.040 nan 8.380 nan 0.000 0.499 423 F N -0.432 119.432 119.950 -0.144 0.000 2.518 423 F HA 0.564 5.092 4.527 0.001 0.000 0.323 423 F C 0.908 176.120 175.800 -0.981 0.000 1.129 423 F CA -0.964 56.811 58.000 -0.376 0.000 0.920 423 F CB 1.448 40.314 39.000 -0.224 0.000 1.160 423 F HN -0.086 nan 8.300 nan 0.000 0.440 424 G N 1.816 109.727 108.800 -1.481 0.000 2.729 424 G HA2 0.386 4.347 3.960 0.001 0.000 0.211 424 G HA3 0.386 4.347 3.960 0.001 0.000 0.211 424 G C 0.873 175.246 174.900 -0.879 0.000 1.182 424 G CA 0.274 44.705 45.100 -1.116 0.000 0.851 424 G HN 1.655 nan 8.290 nan 0.000 0.607 425 G N -1.309 106.829 108.800 -1.103 0.000 2.145 425 G HA2 0.032 3.993 3.960 0.001 0.000 0.176 425 G HA3 0.032 3.993 3.960 0.001 0.000 0.176 425 G C -0.321 174.471 174.900 -0.180 0.000 1.013 425 G CA -0.043 44.687 45.100 -0.617 0.000 0.689 425 G HN 1.099 nan 8.290 nan 0.000 0.506 426 V N -0.620 119.197 119.914 -0.161 0.000 2.760 426 V HA 0.972 5.093 4.120 0.001 0.000 0.309 426 V C 0.530 176.609 176.094 -0.025 0.000 1.077 426 V CA -0.076 62.202 62.300 -0.037 0.000 0.910 426 V CB 1.920 33.740 31.823 -0.005 0.000 1.008 426 V HN 1.223 nan 8.190 nan 0.000 0.424 427 G N 3.242 112.026 108.800 -0.027 0.000 2.690 427 G HA2 0.863 4.824 3.960 0.001 0.000 0.293 427 G HA3 0.863 4.824 3.960 0.001 0.000 0.293 427 G C -1.444 173.609 174.900 0.255 0.000 1.399 427 G CA -0.995 44.174 45.100 0.115 0.000 0.890 427 G HN 0.869 nan 8.290 nan 0.000 0.485 428 R N -1.525 119.285 120.500 0.518 0.000 2.668 428 R HA 0.787 5.127 4.340 0.001 0.000 0.272 428 R C -1.426 175.046 176.300 0.287 0.000 1.019 428 R CA -0.836 55.525 56.100 0.435 0.000 0.894 428 R CB 1.479 31.968 30.300 0.316 0.000 1.228 428 R HN 0.857 nan 8.270 nan 0.000 0.460 429 C N 2.533 121.853 119.300 0.033 0.000 3.090 429 C HA 0.625 5.086 4.460 0.001 0.000 0.347 429 C C -1.513 173.292 174.990 -0.309 0.000 1.147 429 C CA -0.738 58.078 59.018 -0.336 0.000 1.305 429 C CB 1.557 28.950 27.740 -0.579 0.000 1.692 429 C HN 0.934 nan 8.230 nan 0.000 0.506 430 L N 5.344 126.278 121.223 -0.483 0.000 2.295 430 L HA 0.650 4.990 4.340 0.001 0.000 0.285 430 L C 0.997 177.797 176.870 -0.116 0.000 1.035 430 L CA 0.511 55.212 54.840 -0.232 0.000 0.806 430 L CB 1.890 43.765 42.059 -0.307 0.000 1.214 430 L HN 0.954 nan 8.230 nan 0.000 0.426 431 T N 0.324 114.878 114.554 -0.001 0.000 2.903 431 T HA 0.218 4.569 4.350 0.001 0.000 0.314 431 T C 0.062 174.779 174.700 0.028 0.000 1.078 431 T CA -0.501 61.630 62.100 0.051 0.000 1.114 431 T CB 0.389 69.307 68.868 0.084 0.000 0.987 431 T HN 0.698 nan 8.240 nan 0.000 0.548 432 D N 0.560 120.994 120.400 0.055 0.000 2.447 432 D HA 0.178 4.819 4.640 0.001 0.000 0.265 432 D C 1.557 177.896 176.300 0.065 0.000 1.250 432 D CA -0.269 53.762 54.000 0.053 0.000 1.046 432 D CB 0.043 40.885 40.800 0.069 0.000 1.095 432 D HN 0.521 nan 8.370 nan 0.000 0.555 433 S N -1.536 114.201 115.700 0.062 0.000 2.469 433 S HA -0.157 4.314 4.470 0.001 0.000 0.238 433 S C 0.763 175.405 174.600 0.071 0.000 0.998 433 S CA 0.835 59.068 58.200 0.056 0.000 0.957 433 S CB -0.286 62.940 63.200 0.044 0.000 0.764 433 S HN 0.491 nan 8.310 nan 0.000 0.514 434 D N 0.928 121.402 120.400 0.124 0.000 2.363 434 D HA 0.275 4.916 4.640 0.001 0.000 0.214 434 D C 1.259 177.540 176.300 -0.032 0.000 1.093 434 D CA 0.601 54.688 54.000 0.144 0.000 0.837 434 D CB 0.346 41.355 40.800 0.348 0.000 0.948 434 D HN 0.566 nan 8.370 nan 0.000 0.507 435 G N 1.007 109.788 108.800 -0.031 0.000 2.147 435 G HA2 -0.299 3.661 3.960 0.001 0.000 0.244 435 G HA3 -0.299 3.661 3.960 0.001 0.000 0.244 435 G C -0.162 174.606 174.900 -0.219 0.000 1.005 435 G CA -0.190 44.842 45.100 -0.114 0.000 0.713 435 G HN 0.273 nan 8.290 nan 0.000 0.515 436 Y N -0.083 120.241 120.300 0.040 0.000 2.310 436 Y HA 0.611 5.161 4.550 0.001 0.000 0.326 436 Y C 0.592 176.522 175.900 0.050 0.000 1.151 436 Y CA -0.445 57.658 58.100 0.005 0.000 1.195 436 Y CB 0.926 39.359 38.460 -0.045 0.000 1.210 436 Y HN 0.448 nan 8.280 nan 0.000 0.483 437 Y N -0.521 119.862 120.300 0.138 0.000 2.581 437 Y HA 0.825 5.376 4.550 0.001 0.000 0.345 437 Y C -0.997 174.913 175.900 0.015 0.000 1.036 437 Y CA -1.544 56.555 58.100 -0.001 0.000 1.042 437 Y CB 1.781 40.236 38.460 -0.009 0.000 1.289 437 Y HN 0.480 nan 8.280 nan 0.000 0.471 438 S N 1.708 117.407 115.700 -0.001 0.000 2.543 438 S HA 0.803 5.274 4.470 0.001 0.000 0.274 438 S C -2.056 172.507 174.600 -0.062 0.000 1.149 438 S CA -0.684 57.526 58.200 0.016 0.000 0.866 438 S CB 0.998 64.212 63.200 0.023 0.000 1.111 438 S HN 0.652 nan 8.310 nan 0.000 0.457 439 F N 1.007 121.166 119.950 0.349 0.000 2.603 439 F HA 0.735 5.262 4.527 0.001 0.000 0.317 439 F C 0.308 176.209 175.800 0.169 0.000 1.066 439 F CA -0.776 57.383 58.000 0.265 0.000 0.941 439 F CB 2.084 41.238 39.000 0.257 0.000 1.291 439 F HN 0.724 nan 8.300 nan 0.000 0.472 440 R N 1.261 121.942 120.500 0.302 0.000 2.502 440 R HA 0.663 5.004 4.340 0.001 0.000 0.300 440 R C -1.210 175.190 176.300 0.167 0.000 0.984 440 R CA 0.035 56.238 56.100 0.172 0.000 0.882 440 R CB 2.008 32.350 30.300 0.070 0.000 1.180 440 R HN 0.920 nan 8.270 nan 0.000 0.444 441 T N 3.113 117.765 114.554 0.163 0.000 2.606 441 T HA 0.544 4.895 4.350 0.001 0.000 0.289 441 T C -1.305 173.444 174.700 0.081 0.000 1.113 441 T CA -0.560 61.640 62.100 0.166 0.000 1.106 441 T CB 0.758 69.730 68.868 0.172 0.000 1.611 441 T HN 0.568 nan 8.240 nan 0.000 0.471 442 I N -0.100 120.468 120.570 -0.003 0.000 2.689 442 I HA 0.697 4.868 4.170 0.001 0.000 0.299 442 I C -0.449 175.544 176.117 -0.206 0.000 1.059 442 I CA -1.226 59.984 61.300 -0.149 0.000 1.055 442 I CB 1.825 39.637 38.000 -0.313 0.000 1.243 442 I HN 0.545 nan 8.210 nan 0.000 0.425 443 K N 6.151 126.399 120.400 -0.253 0.000 2.436 443 K HA 0.291 4.611 4.320 0.001 0.000 0.282 443 K C -2.238 174.131 176.600 -0.384 0.000 1.044 443 K CA -1.177 54.852 56.287 -0.429 0.000 1.028 443 K CB 0.453 32.617 32.500 -0.559 0.000 0.919 443 K HN 0.460 nan 8.250 nan 0.000 0.474 444 P HA 0.105 nan 4.420 nan 0.000 0.274 444 P C -0.315 176.852 177.300 -0.221 0.000 1.237 444 P CA -0.429 62.507 63.100 -0.273 0.000 0.793 444 P CB 0.985 32.548 31.700 -0.227 0.000 0.977 445 G N 1.010 109.733 108.800 -0.128 0.000 2.437 445 G HA2 0.546 4.507 3.960 0.001 0.000 0.319 445 G HA3 0.546 4.507 3.960 0.001 0.000 0.319 445 G C -2.642 172.335 174.900 0.129 0.000 1.158 445 G CA -1.570 43.522 45.100 -0.013 0.000 0.899 445 G HN 0.313 nan 8.290 nan 0.000 0.502 446 P HA 0.293 nan 4.420 nan 0.000 0.273 446 P C -1.234 176.312 177.300 0.411 0.000 1.250 446 P CA -0.001 63.240 63.100 0.234 0.000 0.793 446 P CB 0.367 32.193 31.700 0.209 0.000 1.011 447 Y N -3.575 116.891 120.300 0.278 0.000 2.558 447 Y HA 0.611 5.162 4.550 0.002 0.000 0.333 447 Y C -3.205 172.574 175.900 -0.202 0.000 1.125 447 Y CA -3.082 55.008 58.100 -0.018 0.000 1.039 447 Y CB 0.562 38.942 38.460 -0.134 0.000 1.331 447 Y HN 0.177 nan 8.280 nan 0.000 0.456 448 P HA 0.232 nan 4.420 nan 0.000 0.277 448 P C -1.138 176.044 177.300 -0.197 0.000 1.240 448 P CA 0.197 62.684 63.100 -1.022 0.000 0.798 448 P CB 1.320 32.032 31.700 -1.648 0.000 0.979 449 W N 1.207 122.248 121.300 -0.432 0.000 3.213 449 W HA 0.389 5.050 4.660 0.000 0.000 0.318 449 W C -1.082 175.348 176.519 -0.149 0.000 1.248 449 W CA -1.108 56.133 57.345 -0.175 0.000 1.187 449 W CB 0.499 29.924 29.460 -0.057 0.000 1.403 449 W HN 0.192 nan 8.180 nan 0.000 0.556 450 R N 3.265 123.697 120.500 -0.114 0.000 2.441 450 R HA 0.079 4.420 4.340 0.001 0.000 0.300 450 R C -0.328 175.735 176.300 -0.395 0.000 1.284 450 R CA 0.254 56.218 56.100 -0.225 0.000 1.069 450 R CB 0.106 30.356 30.300 -0.083 0.000 1.087 450 R HN 0.573 nan 8.270 nan 0.000 0.519 451 N N 0.798 119.090 118.700 -0.679 0.000 2.961 451 N HA 0.161 4.902 4.740 0.001 0.000 0.155 451 N C 0.427 175.690 175.510 -0.411 0.000 1.557 451 N CA 0.283 52.904 53.050 -0.715 0.000 1.162 451 N CB 0.237 37.880 38.487 -1.408 0.000 1.038 451 N HN 0.376 nan 8.380 nan 0.000 0.489 452 G N -0.305 108.245 108.800 -0.417 0.000 2.588 452 G HA2 0.334 4.294 3.960 0.001 0.000 0.281 452 G HA3 0.334 4.294 3.960 0.001 0.000 0.281 452 G C -1.861 172.907 174.900 -0.220 0.000 1.236 452 G CA -0.742 44.222 45.100 -0.226 0.000 0.969 452 G HN 0.335 nan 8.290 nan 0.000 0.504 453 P HA 0.005 nan 4.420 nan 0.000 0.230 453 P C 0.379 177.630 177.300 -0.082 0.000 1.158 453 P CA 1.030 64.071 63.100 -0.098 0.000 0.769 453 P CB 0.360 32.029 31.700 -0.052 0.000 0.807 454 N N -0.464 118.190 118.700 -0.076 0.000 2.620 454 N HA 0.064 4.805 4.740 0.001 0.000 0.277 454 N C -1.509 174.035 175.510 0.057 0.000 1.726 454 N CA -0.161 52.907 53.050 0.030 0.000 0.840 454 N CB -0.178 38.391 38.487 0.136 0.000 1.379 454 N HN -0.284 nan 8.380 nan 0.000 0.506 455 D N 0.295 120.584 120.400 -0.185 0.000 2.210 455 D HA 0.373 5.014 4.640 0.001 0.000 0.249 455 D C -0.614 175.630 176.300 -0.093 0.000 1.078 455 D CA 0.329 54.243 54.000 -0.143 0.000 0.875 455 D CB 0.656 41.170 40.800 -0.476 0.000 1.175 455 D HN 0.211 nan 8.370 nan 0.000 0.440 456 W N 1.921 123.309 121.300 0.146 0.000 2.839 456 W HA 0.340 5.001 4.660 0.001 0.000 0.334 456 W C 0.211 176.748 176.519 0.030 0.000 1.064 456 W CA -0.897 56.517 57.345 0.116 0.000 1.236 456 W CB 1.095 30.560 29.460 0.008 0.000 1.405 456 W HN -0.099 nan 8.180 nan 0.000 0.478 457 R N 2.718 123.184 120.500 -0.056 0.000 2.490 457 R HA 0.327 4.668 4.340 0.001 0.000 0.280 457 R C -2.212 174.054 176.300 -0.056 0.000 1.077 457 R CA -1.847 54.065 56.100 -0.313 0.000 1.065 457 R CB 0.078 29.897 30.300 -0.802 0.000 1.003 457 R HN 0.097 nan 8.270 nan 0.000 0.470 458 P HA 0.018 nan 4.420 nan 0.000 0.272 458 P C -0.607 176.859 177.300 0.276 0.000 1.240 458 P CA -0.168 62.983 63.100 0.086 0.000 0.791 458 P CB 0.463 32.168 31.700 0.008 0.000 0.978 459 A N 2.109 125.076 122.820 0.244 0.000 2.511 459 A HA 0.362 4.683 4.320 0.001 0.000 0.242 459 A C 0.243 178.100 177.584 0.454 0.000 1.069 459 A CA 0.629 52.812 52.037 0.243 0.000 0.763 459 A CB -0.683 18.361 19.000 0.074 0.000 1.001 459 A HN 0.808 nan 8.150 nan 0.000 0.498 460 H N -0.609 118.578 119.070 0.195 0.000 3.037 460 H HA 0.543 5.100 4.556 0.001 0.000 0.336 460 H C -2.053 173.197 175.328 -0.129 0.000 1.323 460 H CA -1.087 54.923 56.048 -0.064 0.000 1.159 460 H CB 0.664 30.258 29.762 -0.279 0.000 1.882 460 H HN 0.454 nan 8.280 nan 0.000 0.535 461 I N 2.752 123.158 120.570 -0.273 0.000 2.389 461 I HA 0.175 4.346 4.170 0.001 0.000 0.288 461 I C 0.145 176.019 176.117 -0.404 0.000 0.999 461 I CA -0.618 60.507 61.300 -0.292 0.000 1.129 461 I CB 1.410 39.306 38.000 -0.174 0.000 1.288 461 I HN 0.437 nan 8.210 nan 0.000 0.444 462 H N 6.008 124.708 119.070 -0.616 0.000 2.764 462 H HA 0.280 4.837 4.556 0.002 0.000 0.341 462 H C -1.069 173.702 175.328 -0.929 0.000 1.072 462 H CA 0.545 56.026 56.048 -0.943 0.000 1.444 462 H CB 1.013 29.566 29.762 -2.015 0.000 1.458 462 H HN 0.309 nan 8.280 nan 0.000 0.572 463 F N -0.124 119.511 119.950 -0.526 0.000 2.563 463 F HA 0.460 4.988 4.527 0.002 0.000 0.316 463 F C 0.473 176.255 175.800 -0.030 0.000 1.076 463 F CA -0.584 57.275 58.000 -0.235 0.000 0.921 463 F CB 2.501 41.437 39.000 -0.107 0.000 1.209 463 F HN 0.561 nan 8.300 nan 0.000 0.462 464 G N 2.958 111.924 108.800 0.275 0.000 2.723 464 G HA2 0.674 4.635 3.960 0.001 0.000 0.295 464 G HA3 0.674 4.635 3.960 0.001 0.000 0.295 464 G C -1.955 173.081 174.900 0.226 0.000 1.464 464 G CA -0.454 44.811 45.100 0.276 0.000 1.012 464 G HN 0.380 nan 8.290 nan 0.000 0.522 465 I N 1.773 122.456 120.570 0.189 0.000 2.466 465 I HA 0.303 4.473 4.170 0.001 0.000 0.289 465 I C 1.267 177.465 176.117 0.135 0.000 1.026 465 I CA -0.661 60.731 61.300 0.153 0.000 1.078 465 I CB 2.127 40.203 38.000 0.127 0.000 1.249 465 I HN 0.546 nan 8.210 nan 0.000 0.429 466 S N 4.154 119.946 115.700 0.154 0.000 2.329 466 S HA 0.387 4.857 4.470 0.001 0.000 0.215 466 S C 1.154 175.823 174.600 0.115 0.000 1.031 466 S CA 0.545 58.854 58.200 0.182 0.000 0.985 466 S CB -0.757 62.651 63.200 0.347 0.000 0.917 466 S HN 1.513 nan 8.310 nan 0.000 0.441 467 G N 1.863 110.731 108.800 0.114 0.000 2.741 467 G HA2 -0.136 3.825 3.960 0.001 0.000 0.222 467 G HA3 -0.136 3.825 3.960 0.001 0.000 0.222 467 G C -2.129 172.807 174.900 0.060 0.000 1.364 467 G CA -0.196 44.945 45.100 0.069 0.000 0.866 467 G HN 0.428 nan 8.290 nan 0.000 0.555 468 P HA 0.178 nan 4.420 nan 0.000 0.241 468 P C 0.616 177.930 177.300 0.023 0.000 1.191 468 P CA 1.673 64.820 63.100 0.077 0.000 0.771 468 P CB 0.217 32.029 31.700 0.187 0.000 0.929 469 S N -0.866 114.766 115.700 -0.113 0.000 2.615 469 S HA 0.316 4.787 4.470 0.001 0.000 0.269 469 S C 0.878 175.376 174.600 -0.170 0.000 1.161 469 S CA -0.738 57.368 58.200 -0.157 0.000 0.817 469 S CB 0.219 63.258 63.200 -0.269 0.000 1.131 469 S HN -0.035 nan 8.310 nan 0.000 0.467 470 I N -0.953 119.549 120.570 -0.112 0.000 2.756 470 I HA 0.199 4.369 4.170 0.001 0.000 0.262 470 I C 2.044 178.087 176.117 -0.124 0.000 1.225 470 I CA 1.252 62.507 61.300 -0.074 0.000 1.472 470 I CB -0.634 37.348 38.000 -0.029 0.000 1.094 470 I HN 0.664 nan 8.210 nan 0.000 0.454 471 A N 1.835 124.511 122.820 -0.239 0.000 2.014 471 A HA -0.108 4.212 4.320 0.001 0.000 0.218 471 A C 2.426 179.842 177.584 -0.280 0.000 1.163 471 A CA 1.931 53.812 52.037 -0.261 0.000 0.652 471 A CB -1.030 17.771 19.000 -0.330 0.000 0.808 471 A HN 0.645 nan 8.150 nan 0.000 0.449 472 T N -2.680 111.661 114.554 -0.356 0.000 3.044 472 T HA 0.095 4.446 4.350 0.001 0.000 0.255 472 T C 0.981 175.642 174.700 -0.065 0.000 1.073 472 T CA 0.537 62.510 62.100 -0.212 0.000 1.125 472 T CB -0.337 68.400 68.868 -0.219 0.000 0.908 472 T HN 0.247 nan 8.240 nan 0.000 0.480 473 K N 1.829 122.202 120.400 -0.045 0.000 2.569 473 K HA 0.191 4.512 4.320 0.001 0.000 0.280 473 K C -0.776 175.850 176.600 0.044 0.000 0.984 473 K CA -0.273 56.030 56.287 0.027 0.000 1.064 473 K CB -0.360 32.164 32.500 0.039 0.000 0.866 473 K HN 0.433 nan 8.250 nan 0.000 0.492 474 L N 4.971 126.244 121.223 0.084 0.000 2.466 474 L HA 0.596 4.937 4.340 0.001 0.000 0.258 474 L C -1.492 175.464 176.870 0.143 0.000 0.973 474 L CA -0.533 54.370 54.840 0.105 0.000 0.826 474 L CB 1.720 43.849 42.059 0.116 0.000 1.372 474 L HN 0.770 nan 8.230 nan 0.000 0.409 475 I N 2.838 123.498 120.570 0.150 0.000 2.509 475 I HA 0.691 4.861 4.170 0.001 0.000 0.293 475 I C -0.215 175.996 176.117 0.157 0.000 1.020 475 I CA -0.073 61.340 61.300 0.188 0.000 1.088 475 I CB 2.244 40.386 38.000 0.236 0.000 1.267 475 I HN 0.700 nan 8.210 nan 0.000 0.430 476 T N 4.077 118.713 114.554 0.136 0.000 2.626 476 T HA 0.510 4.860 4.350 0.001 0.000 0.299 476 T C -1.847 172.814 174.700 -0.066 0.000 1.181 476 T CA -0.473 61.667 62.100 0.066 0.000 1.053 476 T CB 1.713 70.643 68.868 0.102 0.000 1.566 476 T HN 0.588 nan 8.240 nan 0.000 0.486 477 Q N 0.850 120.515 119.800 -0.225 0.000 2.359 477 Q HA 0.595 4.936 4.340 0.001 0.000 0.274 477 Q C -1.463 174.029 176.000 -0.846 0.000 1.074 477 Q CA -0.680 54.776 55.803 -0.578 0.000 0.810 477 Q CB 3.053 31.315 28.738 -0.793 0.000 1.342 477 Q HN 0.615 nan 8.270 nan 0.000 0.427 478 L N 2.224 122.850 121.223 -0.996 0.000 2.307 478 L HA 0.558 4.899 4.340 0.001 0.000 0.282 478 L C -1.630 174.539 176.870 -1.167 0.000 1.051 478 L CA -0.433 53.637 54.840 -1.282 0.000 0.804 478 L CB 0.559 41.755 42.059 -1.437 0.000 1.197 478 L HN 0.611 nan 8.230 nan 0.000 0.431 479 Y N 3.105 123.050 120.300 -0.591 0.000 2.598 479 Y HA 0.547 5.098 4.550 0.001 0.000 0.340 479 Y C -0.781 174.780 175.900 -0.565 0.000 1.038 479 Y CA -0.731 57.122 58.100 -0.411 0.000 1.100 479 Y CB 1.464 39.810 38.460 -0.190 0.000 1.281 479 Y HN 0.320 nan 8.280 nan 0.000 0.488 480 F N 0.205 120.165 119.950 0.016 0.000 2.436 480 F HA 0.286 4.814 4.527 0.001 0.000 0.340 480 F C 0.380 176.217 175.800 0.061 0.000 1.113 480 F CA -1.368 56.592 58.000 -0.067 0.000 1.022 480 F CB 1.248 40.084 39.000 -0.273 0.000 1.128 480 F HN 0.455 nan 8.300 nan 0.000 0.466 481 E N 1.896 122.268 120.200 0.287 0.000 2.652 481 E HA 0.218 4.569 4.350 0.001 0.000 0.255 481 E C 1.219 177.934 176.600 0.191 0.000 0.952 481 E CA 1.201 57.736 56.400 0.224 0.000 0.947 481 E CB 0.094 29.953 29.700 0.266 0.000 0.912 481 E HN 0.943 nan 8.360 nan 0.000 0.489 482 G N 4.074 112.944 108.800 0.117 0.000 2.225 482 G HA2 -0.299 3.662 3.960 0.001 0.000 0.254 482 G HA3 -0.299 3.662 3.960 0.001 0.000 0.254 482 G C 0.088 175.022 174.900 0.057 0.000 0.988 482 G CA 0.108 45.255 45.100 0.078 0.000 0.625 482 G HN 0.750 nan 8.290 nan 0.000 0.527 483 D N 1.938 122.384 120.400 0.077 0.000 2.426 483 D HA 0.237 4.877 4.640 0.001 0.000 0.261 483 D C 0.102 176.405 176.300 0.005 0.000 1.245 483 D CA -1.003 53.026 54.000 0.048 0.000 0.917 483 D CB 1.176 42.029 40.800 0.087 0.000 1.123 483 D HN 0.258 nan 8.370 nan 0.000 0.508 484 P HA -0.101 nan 4.420 nan 0.000 0.225 484 P C 1.667 178.941 177.300 -0.044 0.000 1.148 484 P CA 0.519 63.601 63.100 -0.030 0.000 0.779 484 P CB 0.348 32.026 31.700 -0.036 0.000 0.780 485 L N -1.058 120.139 121.223 -0.043 0.000 2.395 485 L HA -0.032 4.309 4.340 0.001 0.000 0.218 485 L C 2.568 179.387 176.870 -0.085 0.000 1.130 485 L CA 0.476 55.289 54.840 -0.045 0.000 0.826 485 L CB -0.595 41.453 42.059 -0.018 0.000 0.941 485 L HN -0.134 nan 8.230 nan 0.000 0.451 486 I N 0.675 121.176 120.570 -0.115 0.000 2.118 486 I HA -0.237 3.934 4.170 0.001 0.000 0.241 486 I C -0.318 175.680 176.117 -0.198 0.000 1.070 486 I CA 1.519 62.684 61.300 -0.225 0.000 1.327 486 I CB -1.565 36.309 38.000 -0.211 0.000 1.034 486 I HN 0.245 nan 8.210 nan 0.000 0.405 487 P HA -0.115 nan 4.420 nan 0.000 0.225 487 P C 1.502 178.754 177.300 -0.079 0.000 1.148 487 P CA 1.547 64.589 63.100 -0.097 0.000 0.779 487 P CB -0.098 31.563 31.700 -0.066 0.000 0.780 488 M N -2.114 117.445 119.600 -0.068 0.000 2.509 488 M HA 0.069 4.550 4.480 0.001 0.000 0.250 488 M C 0.948 177.235 176.300 -0.022 0.000 1.132 488 M CA 0.043 55.324 55.300 -0.033 0.000 1.080 488 M CB -0.299 32.296 32.600 -0.008 0.000 1.408 488 M HN -0.110 nan 8.290 nan 0.000 0.484 489 C N 3.533 122.793 119.300 -0.067 0.000 2.576 489 C HA 0.215 4.676 4.460 0.001 0.000 0.401 489 C C -1.122 173.836 174.990 -0.053 0.000 1.314 489 C CA -1.418 57.569 59.018 -0.050 0.000 1.855 489 C CB 0.461 28.101 27.740 -0.167 0.000 2.537 489 C HN 0.239 nan 8.230 nan 0.000 0.578 490 P HA -0.028 nan 4.420 nan 0.000 0.221 490 P C 1.374 178.646 177.300 -0.046 0.000 1.150 490 P CA 1.323 64.448 63.100 0.041 0.000 0.800 490 P CB 0.045 31.822 31.700 0.128 0.000 0.787 491 I N -1.242 119.216 120.570 -0.185 0.000 2.233 491 I HA -0.173 3.997 4.170 0.001 0.000 0.243 491 I C 2.188 178.182 176.117 -0.205 0.000 1.093 491 I CA 1.148 62.228 61.300 -0.366 0.000 1.380 491 I CB -0.725 36.922 38.000 -0.589 0.000 1.067 491 I HN -0.193 nan 8.210 nan 0.000 0.413 492 V N 1.020 120.789 119.914 -0.241 0.000 2.287 492 V HA -0.303 3.817 4.120 0.001 0.000 0.248 492 V C 2.115 178.114 176.094 -0.158 0.000 1.053 492 V CA 1.854 64.000 62.300 -0.256 0.000 1.027 492 V CB -0.683 30.876 31.823 -0.440 0.000 0.646 492 V HN 0.380 nan 8.190 nan 0.000 0.447 493 K N 0.759 121.084 120.400 -0.125 0.000 2.574 493 K HA -0.064 4.257 4.320 0.001 0.000 0.193 493 K C 2.030 178.608 176.600 -0.037 0.000 1.035 493 K CA 1.033 57.274 56.287 -0.076 0.000 0.982 493 K CB -0.207 32.261 32.500 -0.053 0.000 0.795 493 K HN 0.680 nan 8.250 nan 0.000 0.491 494 S N 0.238 115.922 115.700 -0.026 0.000 2.489 494 S HA 0.021 4.491 4.470 0.001 0.000 0.228 494 S C 0.836 175.433 174.600 -0.005 0.000 0.995 494 S CA 0.067 58.284 58.200 0.028 0.000 0.934 494 S CB -0.164 63.088 63.200 0.088 0.000 0.771 494 S HN 0.145 nan 8.310 nan 0.000 0.522 495 I N 2.410 122.946 120.570 -0.058 0.000 2.294 495 I HA 0.265 4.435 4.170 0.001 0.000 0.295 495 I C 1.421 177.465 176.117 -0.121 0.000 1.098 495 I CA -0.367 60.863 61.300 -0.116 0.000 1.277 495 I CB 0.919 38.810 38.000 -0.182 0.000 1.434 495 I HN 0.268 nan 8.210 nan 0.000 0.498 496 A N 5.355 128.121 122.820 -0.092 0.000 2.121 496 A HA -0.118 4.203 4.320 0.001 0.000 0.218 496 A C 1.135 178.662 177.584 -0.096 0.000 1.154 496 A CA 0.968 52.963 52.037 -0.070 0.000 0.679 496 A CB -0.297 18.688 19.000 -0.027 0.000 0.795 496 A HN 0.700 nan 8.150 nan 0.000 0.458 497 N N -0.415 118.184 118.700 -0.169 0.000 2.437 497 N HA 0.294 5.035 4.740 0.001 0.000 0.259 497 N C -2.322 173.061 175.510 -0.213 0.000 0.983 497 N CA -2.279 50.668 53.050 -0.172 0.000 0.937 497 N CB 1.584 39.966 38.487 -0.174 0.000 1.122 497 N HN -0.153 nan 8.380 nan 0.000 0.499 498 P HA -0.121 nan 4.420 nan 0.000 0.216 498 P C 0.475 177.711 177.300 -0.107 0.000 1.150 498 P CA 1.440 64.480 63.100 -0.100 0.000 0.843 498 P CB 0.441 32.111 31.700 -0.051 0.000 0.787 499 E N -0.517 119.635 120.200 -0.080 0.000 2.110 499 E HA -0.152 4.198 4.350 0.001 0.000 0.193 499 E C 2.106 178.633 176.600 -0.121 0.000 0.988 499 E CA 1.347 57.745 56.400 -0.005 0.000 0.804 499 E CB -0.683 29.112 29.700 0.158 0.000 0.745 499 E HN 0.182 nan 8.360 nan 0.000 0.458 500 A N 0.726 123.216 122.820 -0.551 0.000 1.898 500 A HA -0.139 4.182 4.320 0.001 0.000 0.216 500 A C 2.492 179.837 177.584 -0.399 0.000 1.181 500 A CA 1.169 52.625 52.037 -0.969 0.000 0.620 500 A CB -0.704 17.337 19.000 -1.599 0.000 0.819 500 A HN 0.136 nan 8.150 nan 0.000 0.442 501 V N 0.326 120.069 119.914 -0.286 0.000 2.380 501 V HA -0.302 3.819 4.120 0.001 0.000 0.251 501 V C 2.649 178.708 176.094 -0.057 0.000 1.063 501 V CA 2.075 64.285 62.300 -0.150 0.000 1.055 501 V CB -0.824 30.912 31.823 -0.145 0.000 0.657 501 V HN 0.553 nan 8.190 nan 0.000 0.455 502 Q N -0.354 119.421 119.800 -0.043 0.000 2.226 502 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 502 Q C 2.257 178.290 176.000 0.056 0.000 0.975 502 Q CA 1.347 57.160 55.803 0.017 0.000 0.866 502 Q CB -0.307 28.447 28.738 0.026 0.000 0.915 502 Q HN 0.707 nan 8.270 nan 0.000 0.440 503 Q N -0.173 119.658 119.800 0.052 0.000 2.291 503 Q HA -0.019 4.321 4.340 0.001 0.000 0.205 503 Q C 1.655 177.731 176.000 0.126 0.000 0.970 503 Q CA 0.545 56.396 55.803 0.080 0.000 0.876 503 Q CB 0.172 28.977 28.738 0.111 0.000 0.935 503 Q HN 0.372 nan 8.270 nan 0.000 0.455 504 L N 0.264 121.579 121.223 0.153 0.000 2.592 504 L HA 0.184 4.525 4.340 0.001 0.000 0.227 504 L C 0.401 177.395 176.870 0.206 0.000 1.127 504 L CA -0.099 54.890 54.840 0.249 0.000 0.884 504 L CB 0.302 42.485 42.059 0.207 0.000 1.065 504 L HN 0.094 nan 8.230 nan 0.000 0.457 505 I N 0.940 121.615 120.570 0.175 0.000 2.304 505 I HA 0.242 4.412 4.170 0.001 0.000 0.291 505 I C 0.674 176.878 176.117 0.145 0.000 1.018 505 I CA -0.268 61.102 61.300 0.117 0.000 1.260 505 I CB 1.330 39.390 38.000 0.099 0.000 1.390 505 I HN -0.038 nan 8.210 nan 0.000 0.475 506 A N 7.714 130.560 122.820 0.045 0.000 2.401 506 A HA 0.441 4.762 4.320 0.001 0.000 0.259 506 A C -0.183 177.578 177.584 0.295 0.000 1.103 506 A CA -0.507 51.623 52.037 0.155 0.000 0.789 506 A CB 0.239 19.202 19.000 -0.061 0.000 1.035 506 A HN 0.516 nan 8.150 nan 0.000 0.491 507 K N 2.147 122.707 120.400 0.268 0.000 2.156 507 K HA 0.333 4.654 4.320 0.001 0.000 0.271 507 K C -0.485 176.147 176.600 0.053 0.000 0.995 507 K CA -0.914 55.484 56.287 0.185 0.000 0.890 507 K CB 1.422 33.978 32.500 0.093 0.000 1.073 507 K HN 0.582 nan 8.250 nan 0.000 0.454 508 L N 2.501 123.645 121.223 -0.131 0.000 2.559 508 L HA -0.018 4.323 4.340 0.001 0.000 0.274 508 L C -0.163 176.541 176.870 -0.277 0.000 1.205 508 L CA 0.857 55.361 54.840 -0.559 0.000 0.907 508 L CB -0.034 41.850 42.059 -0.293 0.000 1.153 508 L HN 0.510 nan 8.230 nan 0.000 0.490 509 D N 5.269 125.500 120.400 -0.281 0.000 2.432 509 D HA 0.159 4.800 4.640 0.001 0.000 0.265 509 D C 0.849 177.088 176.300 -0.103 0.000 1.160 509 D CA -0.389 53.538 54.000 -0.122 0.000 0.911 509 D CB 0.701 41.466 40.800 -0.057 0.000 1.052 509 D HN 0.499 nan 8.370 nan 0.000 0.508 510 M N 1.383 120.930 119.600 -0.088 0.000 2.213 510 M HA -0.115 4.366 4.480 0.001 0.000 0.263 510 M C 1.298 177.575 176.300 -0.040 0.000 1.062 510 M CA 0.803 56.067 55.300 -0.061 0.000 1.105 510 M CB -0.719 31.852 32.600 -0.049 0.000 1.385 510 M HN 0.359 nan 8.290 nan 0.000 0.417 511 N N 0.705 119.384 118.700 -0.035 0.000 2.223 511 N HA -0.157 4.584 4.740 0.001 0.000 0.185 511 N C 1.230 176.725 175.510 -0.025 0.000 1.016 511 N CA 1.122 54.156 53.050 -0.026 0.000 0.863 511 N CB -0.462 38.011 38.487 -0.024 0.000 0.983 511 N HN 0.376 nan 8.380 nan 0.000 0.429 512 N N 0.314 118.999 118.700 -0.024 0.000 2.280 512 N HA 0.150 4.891 4.740 0.001 0.000 0.192 512 N C -0.270 175.237 175.510 -0.004 0.000 1.109 512 N CA -0.163 52.878 53.050 -0.015 0.000 0.855 512 N CB 0.237 38.719 38.487 -0.008 0.000 0.974 512 N HN 0.157 nan 8.380 nan 0.000 0.482 513 A N 0.178 122.991 122.820 -0.011 0.000 2.366 513 A HA 0.345 4.666 4.320 0.001 0.000 0.249 513 A C -0.106 177.480 177.584 0.003 0.000 1.084 513 A CA -0.222 51.814 52.037 -0.001 0.000 0.794 513 A CB 0.181 19.173 19.000 -0.013 0.000 1.034 513 A HN 0.227 nan 8.150 nan 0.000 0.491 514 N N 1.537 120.243 118.700 0.010 0.000 2.501 514 N HA 0.403 5.143 4.740 0.001 0.000 0.245 514 N C -2.878 172.636 175.510 0.006 0.000 0.974 514 N CA -1.456 51.599 53.050 0.009 0.000 0.941 514 N CB 1.058 39.554 38.487 0.015 0.000 1.122 514 N HN 0.272 nan 8.380 nan 0.000 0.507 515 P HA 0.005 nan 4.420 nan 0.000 0.265 515 P C 0.450 177.751 177.300 0.002 0.000 1.187 515 P CA 0.154 63.254 63.100 -0.000 0.000 0.766 515 P CB 0.409 32.108 31.700 -0.002 0.000 0.820 516 M N -0.310 119.291 119.600 0.001 0.000 2.762 516 M HA -0.248 4.232 4.480 0.001 0.000 0.190 516 M C 0.320 176.623 176.300 0.004 0.000 0.586 516 M CA 1.398 56.699 55.300 0.002 0.000 0.620 516 M CB -2.146 30.454 32.600 0.001 0.000 2.269 516 M HN 0.529 nan 8.290 nan 0.000 0.563 517 D N -0.615 119.789 120.400 0.006 0.000 3.001 517 D HA 0.253 4.893 4.640 0.001 0.000 0.183 517 D C 0.098 176.407 176.300 0.014 0.000 1.502 517 D CA 1.553 55.558 54.000 0.010 0.000 1.490 517 D CB 0.698 41.505 40.800 0.011 0.000 1.274 517 D HN 0.569 nan 8.370 nan 0.000 0.269 518 C N 0.614 119.926 119.300 0.020 0.000 3.239 518 C HA 0.799 5.259 4.460 0.001 0.000 0.317 518 C C 0.033 175.045 174.990 0.037 0.000 1.310 518 C CA -1.249 57.788 59.018 0.032 0.000 1.371 518 C CB 0.337 28.104 27.740 0.045 0.000 1.714 518 C HN 0.360 nan 8.230 nan 0.000 0.473 519 L N 1.614 122.869 121.223 0.053 0.000 2.567 519 L HA 0.809 5.149 4.340 0.001 0.000 0.238 519 L C 0.681 177.597 176.870 0.077 0.000 1.168 519 L CA -0.032 54.833 54.840 0.042 0.000 0.817 519 L CB 0.927 43.014 42.059 0.047 0.000 1.409 519 L HN 1.106 nan 8.230 nan 0.000 0.502 520 A N -0.308 122.517 122.820 0.009 0.000 2.549 520 A HA 0.700 5.020 4.320 0.001 0.000 0.297 520 A C -1.947 175.588 177.584 -0.082 0.000 1.061 520 A CA -0.352 51.726 52.037 0.069 0.000 0.690 520 A CB 1.111 20.144 19.000 0.055 0.000 1.287 520 A HN 0.447 nan 8.150 nan 0.000 0.402 521 Y N 0.157 120.546 120.300 0.148 0.000 2.446 521 Y HA 0.710 5.260 4.550 0.001 0.000 0.345 521 Y C 0.343 176.327 175.900 0.139 0.000 0.984 521 Y CA -0.409 57.787 58.100 0.159 0.000 1.058 521 Y CB 2.174 40.768 38.460 0.224 0.000 1.220 521 Y HN 0.792 nan 8.280 nan 0.000 0.455 522 R N 2.817 123.454 120.500 0.229 0.000 2.393 522 R HA 0.574 4.915 4.340 0.001 0.000 0.310 522 R C -2.235 174.218 176.300 0.257 0.000 0.968 522 R CA -0.561 55.643 56.100 0.172 0.000 0.867 522 R CB 0.521 30.876 30.300 0.091 0.000 1.124 522 R HN 0.568 nan 8.270 nan 0.000 0.450 523 F N 4.255 124.235 119.950 0.051 0.000 2.828 523 F HA 0.405 4.933 4.527 0.001 0.000 0.355 523 F C -1.429 174.406 175.800 0.059 0.000 1.200 523 F CA -0.837 57.174 58.000 0.017 0.000 1.062 523 F CB 1.208 40.171 39.000 -0.062 0.000 1.351 523 F HN 0.545 nan 8.300 nan 0.000 0.504 524 D N 6.066 126.251 120.400 -0.357 0.000 2.225 524 D HA 0.529 5.170 4.640 0.001 0.000 0.249 524 D C -0.302 175.666 176.300 -0.552 0.000 1.052 524 D CA 0.191 54.009 54.000 -0.304 0.000 0.909 524 D CB 2.312 43.011 40.800 -0.168 0.000 1.186 524 D HN 0.442 nan 8.370 nan 0.000 0.431 525 I N 0.881 121.243 120.570 -0.347 0.000 2.569 525 I HA 0.303 4.474 4.170 0.001 0.000 0.296 525 I C -0.607 175.415 176.117 -0.157 0.000 1.028 525 I CA -0.982 60.117 61.300 -0.336 0.000 1.082 525 I CB 2.287 40.127 38.000 -0.267 0.000 1.264 525 I HN -0.086 nan 8.210 nan 0.000 0.429 526 V N 6.620 126.466 119.914 -0.112 0.000 2.409 526 V HA 0.463 4.584 4.120 0.001 0.000 0.291 526 V C 0.037 176.129 176.094 -0.003 0.000 1.020 526 V CA -0.484 61.785 62.300 -0.051 0.000 0.848 526 V CB 1.479 33.269 31.823 -0.056 0.000 0.990 526 V HN 0.478 nan 8.190 nan 0.000 0.430 527 L N 3.738 124.974 121.223 0.022 0.000 2.365 527 L HA 0.621 4.961 4.340 0.001 0.000 0.267 527 L C 0.674 177.591 176.870 0.080 0.000 1.033 527 L CA -1.096 53.779 54.840 0.057 0.000 0.802 527 L CB 1.004 43.100 42.059 0.061 0.000 1.267 527 L HN 0.506 nan 8.230 nan 0.000 0.457 528 R N 0.456 121.020 120.500 0.106 0.000 2.537 528 R HA 0.062 4.402 4.340 0.001 0.000 0.281 528 R C 0.255 176.706 176.300 0.251 0.000 0.988 528 R CA 0.044 56.238 56.100 0.156 0.000 1.077 528 R CB -0.064 30.347 30.300 0.185 0.000 0.932 528 R HN 0.793 nan 8.270 nan 0.000 0.409 529 G N 2.052 110.946 108.800 0.156 0.000 2.380 529 G HA2 -0.027 3.934 3.960 0.001 0.000 0.242 529 G HA3 -0.027 3.934 3.960 0.001 0.000 0.242 529 G C -0.602 174.552 174.900 0.422 0.000 1.298 529 G CA -0.334 44.928 45.100 0.270 0.000 0.878 529 G HN 0.558 nan 8.290 nan 0.000 0.542 530 Q N 0.871 120.863 119.800 0.320 0.000 2.293 530 Q HA 0.537 4.878 4.340 0.001 0.000 0.261 530 Q C 0.134 175.979 176.000 -0.258 0.000 0.960 530 Q CA -0.853 54.847 55.803 -0.171 0.000 0.882 530 Q CB 1.128 29.764 28.738 -0.169 0.000 1.275 530 Q HN 0.783 nan 8.270 nan 0.000 0.445 531 R N 0.041 120.326 120.500 -0.358 0.000 2.888 531 R HA 0.762 5.103 4.340 0.001 0.000 0.264 531 R C -1.047 175.053 176.300 -0.333 0.000 1.045 531 R CA -0.895 54.983 56.100 -0.370 0.000 0.962 531 R CB 0.620 30.734 30.300 -0.310 0.000 1.210 531 R HN 0.378 nan 8.270 nan 0.000 0.479 532 K N 0.367 120.599 120.400 -0.280 0.000 2.126 532 K HA 0.301 4.622 4.320 0.001 0.000 0.257 532 K C 0.268 176.700 176.600 -0.281 0.000 1.007 532 K CA -0.047 56.101 56.287 -0.232 0.000 0.928 532 K CB 0.236 32.635 32.500 -0.168 0.000 1.013 532 K HN 0.777 nan 8.250 nan 0.000 0.473 533 T N -0.431 113.988 114.554 -0.224 0.000 2.860 533 T HA 0.496 4.846 4.350 0.001 0.000 0.299 533 T C -0.022 174.567 174.700 -0.185 0.000 1.045 533 T CA 0.108 62.072 62.100 -0.226 0.000 1.071 533 T CB 0.142 68.936 68.868 -0.124 0.000 0.985 533 T HN 1.103 nan 8.240 nan 0.000 0.537 534 H N -1.062 117.988 119.070 -0.035 0.000 3.029 534 H HA 0.430 4.987 4.556 0.001 0.000 0.358 534 H C -0.415 174.964 175.328 0.085 0.000 1.129 534 H CA -2.605 53.392 56.048 -0.084 0.000 1.230 534 H CB -0.355 29.404 29.762 -0.005 0.000 1.827 534 H HN 0.604 nan 8.280 nan 0.000 0.530 535 F N -0.580 119.460 119.950 0.150 0.000 3.097 535 F HA -0.278 4.250 4.527 0.001 0.000 0.278 535 F C 0.624 176.466 175.800 0.071 0.000 0.917 535 F CA 1.263 59.309 58.000 0.076 0.000 0.962 535 F CB -1.567 37.454 39.000 0.036 0.000 0.964 535 F HN 0.694 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.294 120.200 0.156 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.464 56.400 0.107 0.000 0.976 536 E CB 0.000 29.730 29.700 0.050 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440