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 3pce_1_M DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.201 122.618 122.820 -0.002 0.000 2.445 302 A HA 0.569 4.890 4.320 0.001 0.000 0.242 302 A C 0.449 178.037 177.584 0.007 0.000 1.075 302 A CA 0.826 52.865 52.037 0.003 0.000 0.777 302 A CB -0.415 18.585 19.000 0.001 0.000 1.013 302 A HN 0.985 nan 8.150 nan 0.000 0.493 303 Q N 0.918 120.725 119.800 0.011 0.000 2.337 303 Q HA 0.499 4.840 4.340 0.001 0.000 0.266 303 Q C -0.684 175.326 176.000 0.016 0.000 1.023 303 Q CA -0.212 55.597 55.803 0.009 0.000 0.829 303 Q CB 1.172 29.912 28.738 0.002 0.000 1.306 303 Q HN 0.886 nan 8.270 nan 0.000 0.449 304 D N 1.124 121.532 120.400 0.013 0.000 2.508 304 D HA 0.130 4.771 4.640 0.001 0.000 0.224 304 D C 0.362 176.658 176.300 -0.006 0.000 1.171 304 D CA 0.212 54.222 54.000 0.016 0.000 1.006 304 D CB 0.083 40.896 40.800 0.020 0.000 1.073 304 D HN 0.644 nan 8.370 nan 0.000 0.513 305 N N 0.301 118.991 118.700 -0.018 0.000 2.227 305 N HA 0.094 4.835 4.740 0.001 0.000 0.196 305 N C -0.306 175.148 175.510 -0.094 0.000 1.142 305 N CA -0.410 52.611 53.050 -0.049 0.000 0.887 305 N CB 0.720 39.183 38.487 -0.041 0.000 1.022 305 N HN 0.006 nan 8.380 nan 0.000 0.500 306 S N -0.149 115.484 115.700 -0.112 0.000 2.648 306 S HA 0.620 5.091 4.470 0.001 0.000 0.305 306 S C -0.662 173.776 174.600 -0.269 0.000 1.094 306 S CA -0.853 57.194 58.200 -0.255 0.000 0.983 306 S CB 1.768 64.734 63.200 -0.391 0.000 1.101 306 S HN 0.048 nan 8.310 nan 0.000 0.514 307 R N 0.499 120.744 120.500 -0.426 0.000 2.744 307 R HA 0.544 4.885 4.340 0.001 0.000 0.279 307 R C -1.808 174.193 176.300 -0.498 0.000 0.977 307 R CA -0.466 55.463 56.100 -0.285 0.000 0.906 307 R CB 1.146 31.348 30.300 -0.163 0.000 1.197 307 R HN 0.550 nan 8.270 nan 0.000 0.463 308 F N 0.422 120.389 119.950 0.028 0.000 2.482 308 F HA 0.329 4.856 4.527 0.001 0.000 0.331 308 F C 0.621 176.442 175.800 0.036 0.000 1.115 308 F CA -1.085 56.941 58.000 0.043 0.000 0.955 308 F CB 1.639 40.660 39.000 0.036 0.000 1.136 308 F HN 0.014 nan 8.300 nan 0.000 0.452 309 V N 4.902 124.928 119.914 0.186 0.000 2.644 309 V HA -0.112 4.009 4.120 0.001 0.000 0.305 309 V C 0.609 176.762 176.094 0.099 0.000 1.053 309 V CA -0.125 62.229 62.300 0.091 0.000 1.186 309 V CB -0.384 31.436 31.823 -0.004 0.000 0.895 309 V HN 0.339 nan 8.190 nan 0.000 0.490 310 I N 5.363 125.977 120.570 0.073 0.000 2.710 310 I HA 0.081 4.252 4.170 0.001 0.000 0.286 310 I C 1.098 177.255 176.117 0.067 0.000 1.181 310 I CA 0.291 61.633 61.300 0.070 0.000 1.430 310 I CB -0.308 37.725 38.000 0.056 0.000 1.367 310 I HN 0.620 nan 8.210 nan 0.000 0.577 311 R N 3.298 123.848 120.500 0.084 0.000 2.543 311 R HA 0.043 4.384 4.340 0.001 0.000 0.277 311 R C -0.197 176.185 176.300 0.137 0.000 1.074 311 R CA -0.388 55.788 56.100 0.126 0.000 1.076 311 R CB 0.364 30.738 30.300 0.123 0.000 0.993 311 R HN 0.459 nan 8.270 nan 0.000 0.459 312 D N 2.230 122.740 120.400 0.183 0.000 2.428 312 D HA 0.075 4.716 4.640 0.001 0.000 0.221 312 D C 0.424 176.902 176.300 0.296 0.000 1.123 312 D CA -0.195 53.906 54.000 0.167 0.000 0.869 312 D CB 0.647 41.487 40.800 0.067 0.000 1.032 312 D HN 0.349 nan 8.370 nan 0.000 0.506 313 R N 2.425 123.057 120.500 0.220 0.000 2.307 313 R HA 0.083 4.424 4.340 0.001 0.000 0.199 313 R C 0.961 177.373 176.300 0.187 0.000 1.000 313 R CA 0.276 56.502 56.100 0.209 0.000 1.023 313 R CB 0.263 30.642 30.300 0.130 0.000 0.908 313 R HN 0.343 nan 8.270 nan 0.000 0.473 314 N N -0.440 118.372 118.700 0.187 0.000 2.325 314 N HA -0.095 4.646 4.740 0.001 0.000 0.182 314 N C 0.858 176.495 175.510 0.213 0.000 1.088 314 N CA 0.408 53.554 53.050 0.159 0.000 0.879 314 N CB 0.215 38.776 38.487 0.123 0.000 0.983 314 N HN 0.392 nan 8.380 nan 0.000 0.471 315 W N 1.968 123.276 121.300 0.014 0.000 2.488 315 W HA 0.002 4.661 4.660 -0.001 0.000 0.304 315 W C 0.486 176.959 176.519 -0.078 0.000 1.175 315 W CA 0.723 58.030 57.345 -0.064 0.000 1.365 315 W CB -0.234 29.149 29.460 -0.129 0.000 1.131 315 W HN -0.008 nan 8.180 nan 0.000 0.520 316 H N 1.503 120.657 119.070 0.139 0.000 2.757 316 H HA 0.081 4.638 4.556 0.002 0.000 0.370 316 H C -1.754 173.574 175.328 -0.001 0.000 1.172 316 H CA -0.646 55.423 56.048 0.035 0.000 1.426 316 H CB -0.067 29.753 29.762 0.097 0.000 1.438 316 H HN -0.101 nan 8.280 nan 0.000 0.612 317 P HA 0.021 nan 4.420 nan 0.000 0.272 317 P C 0.122 177.480 177.300 0.097 0.000 1.223 317 P CA -0.324 62.819 63.100 0.072 0.000 0.784 317 P CB 1.098 32.841 31.700 0.070 0.000 0.923 318 K N 0.953 121.398 120.400 0.074 0.000 2.120 318 K HA 0.309 4.630 4.320 0.001 0.000 0.245 318 K C 1.487 178.126 176.600 0.066 0.000 1.024 318 K CA -0.323 56.005 56.287 0.068 0.000 0.906 318 K CB 0.283 32.816 32.500 0.054 0.000 1.051 318 K HN 0.437 nan 8.250 nan 0.000 0.491 319 A N 0.985 123.836 122.820 0.051 0.000 1.854 319 A HA -0.082 4.239 4.320 0.001 0.000 0.214 319 A C 0.752 178.356 177.584 0.034 0.000 1.192 319 A CA 0.946 53.006 52.037 0.040 0.000 0.611 319 A CB -0.171 18.843 19.000 0.025 0.000 0.832 319 A HN 0.394 nan 8.150 nan 0.000 0.442 320 L N 2.180 123.421 121.223 0.029 0.000 2.282 320 L HA 0.428 4.769 4.340 0.001 0.000 0.287 320 L C -0.149 176.744 176.870 0.038 0.000 1.075 320 L CA 0.615 55.468 54.840 0.022 0.000 0.839 320 L CB 0.468 42.535 42.059 0.013 0.000 1.219 320 L HN 0.258 nan 8.230 nan 0.000 0.434 321 T N 2.892 117.478 114.554 0.054 0.000 3.226 321 T HA 0.393 4.744 4.350 0.001 0.000 0.378 321 T C -1.928 172.825 174.700 0.089 0.000 1.380 321 T CA -1.546 60.603 62.100 0.083 0.000 1.396 321 T CB 0.872 69.815 68.868 0.126 0.000 1.044 321 T HN 0.348 nan 8.240 nan 0.000 0.586 322 P HA -0.182 nan 4.420 nan 0.000 0.218 322 P C 1.083 178.418 177.300 0.058 0.000 1.152 322 P CA 1.286 64.409 63.100 0.037 0.000 0.857 322 P CB 0.129 31.841 31.700 0.020 0.000 0.787 323 D N -2.621 117.828 120.400 0.082 0.000 2.264 323 D HA -0.143 4.497 4.640 0.001 0.000 0.208 323 D C 0.630 177.036 176.300 0.178 0.000 0.966 323 D CA 0.814 54.867 54.000 0.089 0.000 0.864 323 D CB -0.564 40.276 40.800 0.066 0.000 0.933 323 D HN 0.237 nan 8.370 nan 0.000 0.499 324 Y N 2.737 123.077 120.300 0.066 0.000 2.691 324 Y HA 0.158 4.709 4.550 0.002 0.000 0.338 324 Y C 1.107 177.063 175.900 0.093 0.000 1.148 324 Y CA -1.120 57.064 58.100 0.140 0.000 1.430 324 Y CB -0.388 38.161 38.460 0.149 0.000 1.303 324 Y HN -0.247 nan 8.280 nan 0.000 0.499 325 K N 1.401 121.894 120.400 0.155 0.000 2.077 325 K HA -0.224 4.097 4.320 0.001 0.000 0.213 325 K C 1.619 178.140 176.600 -0.132 0.000 1.051 325 K CA 2.430 58.709 56.287 -0.014 0.000 0.929 325 K CB -0.109 32.379 32.500 -0.019 0.000 0.715 325 K HN 0.512 nan 8.250 nan 0.000 0.451 326 T N 0.635 115.040 114.554 -0.250 0.000 2.929 326 T HA -0.126 4.225 4.350 0.001 0.000 0.271 326 T C 2.010 176.494 174.700 -0.360 0.000 1.085 326 T CA 1.461 63.389 62.100 -0.286 0.000 1.125 326 T CB -0.237 68.499 68.868 -0.220 0.000 0.874 326 T HN 0.430 nan 8.240 nan 0.000 0.494 327 S N 1.237 116.633 115.700 -0.507 0.000 2.423 327 S HA -0.026 4.445 4.470 0.001 0.000 0.231 327 S C 2.007 176.524 174.600 -0.139 0.000 1.014 327 S CA 0.447 58.465 58.200 -0.304 0.000 0.965 327 S CB -0.697 62.357 63.200 -0.243 0.000 0.785 327 S HN 0.515 nan 8.310 nan 0.000 0.495 328 I N 2.198 122.700 120.570 -0.115 0.000 2.091 328 I HA -0.213 3.958 4.170 0.001 0.000 0.239 328 I C 3.008 179.095 176.117 -0.051 0.000 1.061 328 I CA 1.648 62.911 61.300 -0.061 0.000 1.317 328 I CB -0.595 37.377 38.000 -0.047 0.000 1.031 328 I HN 0.488 nan 8.210 nan 0.000 0.401 329 A N 0.098 122.883 122.820 -0.059 0.000 2.123 329 A HA 0.010 4.331 4.320 0.001 0.000 0.214 329 A C 1.860 179.418 177.584 -0.044 0.000 1.152 329 A CA 0.603 52.614 52.037 -0.044 0.000 0.728 329 A CB -0.256 18.720 19.000 -0.039 0.000 0.814 329 A HN 0.360 nan 8.150 nan 0.000 0.464 330 R N 0.572 121.035 120.500 -0.061 0.000 2.694 330 R HA 0.175 4.516 4.340 0.001 0.000 0.334 330 R C -0.585 175.693 176.300 -0.037 0.000 1.143 330 R CA 0.393 56.464 56.100 -0.049 0.000 1.073 330 R CB 0.279 30.542 30.300 -0.061 0.000 1.366 330 R HN 0.473 nan 8.270 nan 0.000 0.577 331 S N -0.052 115.630 115.700 -0.030 0.000 2.521 331 S HA 0.573 5.044 4.470 0.001 0.000 0.295 331 S C -2.641 171.954 174.600 -0.008 0.000 1.098 331 S CA -1.799 56.392 58.200 -0.015 0.000 0.999 331 S CB 2.203 65.395 63.200 -0.013 0.000 1.034 331 S HN -0.121 nan 8.310 nan 0.000 0.483 332 P HA 0.363 nan 4.420 nan 0.000 0.271 332 P C 0.374 177.676 177.300 0.003 0.000 1.216 332 P CA -0.612 62.488 63.100 0.001 0.000 0.776 332 P CB 0.535 32.238 31.700 0.004 0.000 0.881 333 R N 0.412 120.913 120.500 0.002 0.000 2.223 333 R HA 0.099 4.440 4.340 0.001 0.000 0.198 333 R C 0.548 176.852 176.300 0.006 0.000 0.984 333 R CA 0.563 56.665 56.100 0.003 0.000 1.018 333 R CB 0.118 30.419 30.300 0.001 0.000 0.945 333 R HN 0.589 nan 8.270 nan 0.000 0.479 334 Q N 0.439 120.243 119.800 0.006 0.000 2.260 334 Q HA 0.421 4.762 4.340 0.001 0.000 0.242 334 Q C -0.257 175.749 176.000 0.010 0.000 0.932 334 Q CA -0.345 55.463 55.803 0.008 0.000 0.891 334 Q CB 1.316 30.058 28.738 0.007 0.000 1.222 334 Q HN 0.045 nan 8.270 nan 0.000 0.453 335 A N 2.206 125.033 122.820 0.012 0.000 2.466 335 A HA 0.272 4.593 4.320 0.001 0.000 0.238 335 A C 0.135 177.727 177.584 0.014 0.000 1.074 335 A CA -0.332 51.714 52.037 0.015 0.000 0.774 335 A CB 0.056 19.065 19.000 0.016 0.000 1.015 335 A HN 0.671 nan 8.150 nan 0.000 0.498 336 L N 1.444 122.677 121.223 0.016 0.000 2.439 336 L HA 0.223 4.564 4.340 0.001 0.000 0.269 336 L C -0.157 176.723 176.870 0.016 0.000 1.179 336 L CA -0.516 54.334 54.840 0.015 0.000 0.828 336 L CB 0.636 42.705 42.059 0.017 0.000 1.106 336 L HN 0.396 nan 8.230 nan 0.000 0.467 337 V N 2.048 121.971 119.914 0.015 0.000 2.406 337 V HA 0.129 4.250 4.120 0.001 0.000 0.272 337 V C 0.365 176.470 176.094 0.019 0.000 1.043 337 V CA -0.283 62.027 62.300 0.016 0.000 0.915 337 V CB 1.274 33.105 31.823 0.014 0.000 0.988 337 V HN 0.795 nan 8.190 nan 0.000 0.466 338 S N 6.560 122.273 115.700 0.021 0.000 2.548 338 S HA 0.617 5.088 4.470 0.001 0.000 0.277 338 S C -0.116 174.498 174.600 0.024 0.000 1.315 338 S CA -0.304 57.911 58.200 0.025 0.000 1.050 338 S CB 0.477 63.694 63.200 0.027 0.000 0.918 338 S HN 0.693 nan 8.310 nan 0.000 0.497 339 I N 0.256 120.842 120.570 0.027 0.000 2.647 339 I HA 0.655 4.826 4.170 0.001 0.000 0.295 339 I C -2.634 173.503 176.117 0.033 0.000 1.078 339 I CA -2.662 58.654 61.300 0.027 0.000 1.048 339 I CB 1.558 39.572 38.000 0.023 0.000 1.239 339 I HN 0.332 nan 8.210 nan 0.000 0.421 340 P HA 0.207 nan 4.420 nan 0.000 0.272 340 P C -1.002 176.324 177.300 0.043 0.000 1.223 340 P CA -0.141 62.982 63.100 0.038 0.000 0.784 340 P CB 0.639 32.359 31.700 0.034 0.000 0.923 341 Q N 0.625 120.457 119.800 0.053 0.000 2.337 341 Q HA 0.341 4.682 4.340 0.001 0.000 0.270 341 Q C 0.401 176.434 176.000 0.054 0.000 1.002 341 Q CA 0.224 56.067 55.803 0.067 0.000 0.888 341 Q CB 0.508 29.303 28.738 0.096 0.000 1.222 341 Q HN 0.647 nan 8.270 nan 0.000 0.400 342 S N 1.339 117.072 115.700 0.054 0.000 2.704 342 S HA 0.377 4.848 4.470 0.001 0.000 0.296 342 S C 0.624 175.254 174.600 0.050 0.000 1.138 342 S CA -0.928 57.297 58.200 0.042 0.000 0.875 342 S CB 0.634 63.853 63.200 0.032 0.000 1.151 342 S HN 0.763 nan 8.310 nan 0.000 0.500 343 I N 1.322 121.915 120.570 0.038 0.000 2.335 343 I HA -0.181 3.990 4.170 0.001 0.000 0.251 343 I C 2.168 178.307 176.117 0.037 0.000 1.129 343 I CA 1.501 62.825 61.300 0.039 0.000 1.402 343 I CB -0.377 37.638 38.000 0.025 0.000 1.069 343 I HN 0.782 nan 8.210 nan 0.000 0.424 344 S N 0.574 116.292 115.700 0.030 0.000 2.359 344 S HA -0.229 4.242 4.470 0.001 0.000 0.224 344 S C 1.640 176.254 174.600 0.024 0.000 1.035 344 S CA 1.902 60.116 58.200 0.022 0.000 1.018 344 S CB -0.167 63.044 63.200 0.019 0.000 0.876 344 S HN 0.520 nan 8.310 nan 0.000 0.448 345 E N 0.075 120.297 120.200 0.036 0.000 2.400 345 E HA 0.038 4.389 4.350 0.001 0.000 0.195 345 E C 1.915 178.547 176.600 0.054 0.000 1.012 345 E CA 0.928 57.349 56.400 0.034 0.000 0.875 345 E CB -0.156 29.570 29.700 0.044 0.000 0.859 345 E HN 0.635 nan 8.360 nan 0.000 0.498 346 T N -2.079 112.545 114.554 0.117 0.000 3.122 346 T HA 0.122 4.473 4.350 0.001 0.000 0.250 346 T C 0.781 175.606 174.700 0.208 0.000 1.067 346 T CA 0.145 62.402 62.100 0.262 0.000 0.966 346 T CB -0.300 68.746 68.868 0.297 0.000 1.002 346 T HN 0.120 nan 8.240 nan 0.000 0.542 347 T N -2.054 112.550 114.554 0.084 0.000 2.910 347 T HA 0.831 5.181 4.350 0.001 0.000 0.287 347 T C 0.014 174.714 174.700 -0.000 0.000 1.050 347 T CA -0.444 61.687 62.100 0.051 0.000 1.011 347 T CB 1.896 70.783 68.868 0.032 0.000 1.195 347 T HN 0.628 nan 8.240 nan 0.000 0.540 348 G N 0.285 109.073 108.800 -0.020 0.000 2.356 348 G HA2 0.583 4.544 3.960 0.001 0.000 0.294 348 G HA3 0.583 4.544 3.960 0.001 0.000 0.294 348 G C -3.188 171.647 174.900 -0.107 0.000 1.423 348 G CA -1.005 44.066 45.100 -0.049 0.000 0.806 348 G HN 0.800 nan 8.290 nan 0.000 0.527 349 P HA 0.252 nan 4.420 nan 0.000 0.271 349 P C -1.041 175.934 177.300 -0.541 0.000 1.218 349 P CA -0.402 62.426 63.100 -0.454 0.000 0.780 349 P CB 1.085 32.350 31.700 -0.723 0.000 0.901 350 N N 1.837 120.215 118.700 -0.538 0.000 2.443 350 N HA 0.183 4.924 4.740 0.001 0.000 0.269 350 N C -0.724 174.538 175.510 -0.414 0.000 0.985 350 N CA -0.490 52.357 53.050 -0.340 0.000 0.921 350 N CB 0.353 38.743 38.487 -0.161 0.000 1.195 350 N HN 0.144 nan 8.380 nan 0.000 0.492 351 F N 1.449 121.412 119.950 0.022 0.000 2.645 351 F HA 0.238 4.766 4.527 0.001 0.000 0.300 351 F C 2.029 177.850 175.800 0.034 0.000 1.115 351 F CA -0.322 57.704 58.000 0.043 0.000 1.355 351 F CB 0.168 39.245 39.000 0.128 0.000 1.026 351 F HN 0.403 nan 8.300 nan 0.000 0.536 352 S N -0.701 115.005 115.700 0.010 0.000 2.383 352 S HA -0.241 4.230 4.470 0.001 0.000 0.229 352 S C 1.271 175.765 174.600 -0.177 0.000 1.030 352 S CA 1.545 59.674 58.200 -0.119 0.000 1.002 352 S CB -0.524 62.481 63.200 -0.325 0.000 0.829 352 S HN 0.593 nan 8.310 nan 0.000 0.467 353 H N -0.355 118.765 119.070 0.083 0.000 2.524 353 H HA 0.357 4.914 4.556 0.002 0.000 0.280 353 H C 0.036 175.337 175.328 -0.046 0.000 1.018 353 H CA -0.622 55.440 56.048 0.025 0.000 1.165 353 H CB 0.051 29.817 29.762 0.007 0.000 1.411 353 H HN 0.168 nan 8.280 nan 0.000 0.569 354 L N 1.171 122.359 121.223 -0.058 0.000 2.397 354 L HA 0.279 4.620 4.340 0.001 0.000 0.271 354 L C 0.906 177.470 176.870 -0.510 0.000 1.148 354 L CA -0.114 54.531 54.840 -0.324 0.000 0.825 354 L CB 0.785 42.574 42.059 -0.450 0.000 1.117 354 L HN 0.139 nan 8.230 nan 0.000 0.456 355 G N 4.629 113.213 108.800 -0.361 0.000 2.770 355 G HA2 0.302 4.262 3.960 0.001 0.000 0.307 355 G HA3 0.302 4.262 3.960 0.001 0.000 0.307 355 G C -0.616 174.135 174.900 -0.247 0.000 0.863 355 G CA -0.379 44.591 45.100 -0.216 0.000 1.595 355 G HN 0.413 nan 8.290 nan 0.000 0.496 356 F N 1.553 121.525 119.950 0.037 0.000 2.443 356 F HA 0.446 4.974 4.527 0.002 0.000 0.353 356 F C 1.332 177.143 175.800 0.018 0.000 1.101 356 F CA -0.420 57.598 58.000 0.030 0.000 1.226 356 F CB 1.136 40.151 39.000 0.025 0.000 1.140 356 F HN 0.432 nan 8.300 nan 0.000 0.557 357 G N 0.857 109.779 108.800 0.203 0.000 2.569 357 G HA2 0.380 4.341 3.960 0.001 0.000 0.249 357 G HA3 0.380 4.341 3.960 0.001 0.000 0.249 357 G C 0.782 175.734 174.900 0.087 0.000 1.216 357 G CA -0.189 44.970 45.100 0.098 0.000 0.845 357 G HN 0.922 nan 8.290 nan 0.000 0.568 358 A N 0.229 123.015 122.820 -0.057 0.000 2.019 358 A HA -0.049 4.272 4.320 0.001 0.000 0.219 358 A C 1.461 178.989 177.584 -0.092 0.000 1.164 358 A CA 1.298 53.242 52.037 -0.155 0.000 0.644 358 A CB -0.270 18.502 19.000 -0.380 0.000 0.805 358 A HN 0.637 nan 8.150 nan 0.000 0.449 359 H N -1.033 118.153 119.070 0.192 0.000 2.475 359 H HA 0.155 4.712 4.556 0.001 0.000 0.276 359 H C 0.227 175.679 175.328 0.205 0.000 1.126 359 H CA -0.312 55.834 56.048 0.164 0.000 1.023 359 H CB -0.029 29.777 29.762 0.074 0.000 1.669 359 H HN 0.373 nan 8.280 nan 0.000 0.573 360 D N 0.507 121.133 120.400 0.376 0.000 2.158 360 D HA -0.174 4.467 4.640 0.001 0.000 0.197 360 D C 1.789 178.321 176.300 0.386 0.000 0.995 360 D CA 1.538 55.736 54.000 0.331 0.000 0.846 360 D CB -0.119 40.868 40.800 0.312 0.000 0.941 360 D HN 0.773 nan 8.370 nan 0.000 0.456 361 H N -2.434 116.767 119.070 0.219 0.000 2.551 361 H HA 0.248 4.805 4.556 0.001 0.000 0.271 361 H C -0.262 175.275 175.328 0.349 0.000 0.984 361 H CA -0.312 55.931 56.048 0.325 0.000 1.164 361 H CB 0.315 30.077 29.762 -0.001 0.000 1.437 361 H HN -0.196 nan 8.280 nan 0.000 0.550 362 D N 1.169 121.475 120.400 -0.156 0.000 2.477 362 D HA 0.080 4.721 4.640 0.001 0.000 0.239 362 D C 0.484 176.798 176.300 0.022 0.000 1.102 362 D CA -0.569 53.346 54.000 -0.141 0.000 0.901 362 D CB 1.011 41.649 40.800 -0.271 0.000 1.026 362 D HN 0.212 nan 8.370 nan 0.000 0.515 363 L N 3.139 124.411 121.223 0.081 0.000 2.456 363 L HA -0.070 4.271 4.340 0.001 0.000 0.224 363 L C 1.992 178.943 176.870 0.136 0.000 1.148 363 L CA 0.629 55.512 54.840 0.072 0.000 0.825 363 L CB -0.282 41.826 42.059 0.082 0.000 0.937 363 L HN 0.430 nan 8.230 nan 0.000 0.450 364 L N -1.549 119.743 121.223 0.115 0.000 2.240 364 L HA -0.041 4.300 4.340 0.001 0.000 0.211 364 L C 1.922 178.824 176.870 0.054 0.000 1.106 364 L CA 1.555 56.459 54.840 0.107 0.000 0.793 364 L CB -0.271 41.823 42.059 0.058 0.000 0.927 364 L HN 0.203 nan 8.230 nan 0.000 0.446 365 L N -0.987 120.230 121.223 -0.009 0.000 2.717 365 L HA 0.124 4.465 4.340 0.001 0.000 0.239 365 L C 1.401 178.290 176.870 0.031 0.000 1.086 365 L CA 0.166 54.970 54.840 -0.060 0.000 0.897 365 L CB -0.238 41.614 42.059 -0.345 0.000 1.214 365 L HN 0.318 nan 8.230 nan 0.000 0.508 366 N N 0.396 119.149 118.700 0.090 0.000 2.521 366 N HA -0.115 4.626 4.740 0.001 0.000 0.188 366 N C 0.261 175.862 175.510 0.151 0.000 1.146 366 N CA 0.206 53.342 53.050 0.144 0.000 0.893 366 N CB -0.150 38.435 38.487 0.165 0.000 0.975 366 N HN 0.168 nan 8.380 nan 0.000 0.451 372 L N 1.736 122.992 121.223 0.055 0.000 2.334 372 L HA 0.562 4.903 4.340 0.001 0.000 0.277 372 L C -1.653 175.258 176.870 0.067 0.000 1.075 372 L CA -2.151 52.724 54.840 0.059 0.000 0.804 372 L CB 0.811 42.889 42.059 0.033 0.000 1.174 372 L HN 0.319 nan 8.230 nan 0.000 0.438 373 P HA 0.221 nan 4.420 nan 0.000 0.272 373 P C -0.476 176.815 177.300 -0.014 0.000 1.240 373 P CA -0.199 62.941 63.100 0.067 0.000 0.791 373 P CB 0.658 32.434 31.700 0.126 0.000 0.978 374 I N 0.489 121.025 120.570 -0.058 0.000 2.331 374 I HA 0.623 4.794 4.170 0.001 0.000 0.292 374 I C 0.907 176.938 176.117 -0.143 0.000 0.998 374 I CA 0.533 61.787 61.300 -0.077 0.000 1.267 374 I CB 0.768 38.732 38.000 -0.059 0.000 1.386 374 I HN 0.604 nan 8.210 nan 0.000 0.476 375 G N 4.628 113.355 108.800 -0.122 0.000 2.368 375 G HA2 0.025 3.986 3.960 0.001 0.000 0.302 375 G HA3 0.025 3.986 3.960 0.001 0.000 0.302 375 G C -1.461 173.371 174.900 -0.113 0.000 1.329 375 G CA -1.002 44.007 45.100 -0.152 0.000 0.935 375 G HN 0.529 nan 8.290 nan 0.000 0.590 376 E N 0.789 120.916 120.200 -0.122 0.000 2.166 376 E HA 0.289 4.640 4.350 0.001 0.000 0.279 376 E C 0.341 176.908 176.600 -0.055 0.000 1.095 376 E CA -0.120 56.233 56.400 -0.078 0.000 0.888 376 E CB 0.754 30.402 29.700 -0.086 0.000 1.041 376 E HN 0.357 nan 8.360 nan 0.000 0.414 377 R N 3.657 124.145 120.500 -0.020 0.000 2.370 377 R HA 0.255 4.596 4.340 0.001 0.000 0.309 377 R C 0.253 176.585 176.300 0.054 0.000 1.059 377 R CA 0.173 56.281 56.100 0.014 0.000 0.981 377 R CB -0.119 30.191 30.300 0.017 0.000 0.972 377 R HN 0.543 nan 8.270 nan 0.000 0.437 378 I N -0.612 120.014 120.570 0.092 0.000 2.865 378 I HA 0.531 4.702 4.170 0.001 0.000 0.302 378 I C -0.714 175.518 176.117 0.191 0.000 1.140 378 I CA -1.305 60.095 61.300 0.167 0.000 1.021 378 I CB 2.088 40.246 38.000 0.263 0.000 1.233 378 I HN 0.381 nan 8.210 nan 0.000 0.427 379 I N 4.194 124.888 120.570 0.208 0.000 2.392 379 I HA 0.466 4.637 4.170 0.001 0.000 0.295 379 I C -0.663 175.634 176.117 0.301 0.000 0.985 379 I CA -1.046 60.383 61.300 0.216 0.000 1.221 379 I CB 1.987 40.074 38.000 0.145 0.000 1.366 379 I HN 0.309 nan 8.210 nan 0.000 0.467 380 V N 5.712 125.840 119.914 0.357 0.000 2.407 380 V HA 0.794 4.915 4.120 0.001 0.000 0.291 380 V C 0.004 176.333 176.094 0.392 0.000 1.018 380 V CA -0.346 62.218 62.300 0.440 0.000 0.842 380 V CB 1.132 33.270 31.823 0.524 0.000 0.996 380 V HN 0.866 nan 8.190 nan 0.000 0.426 381 A N 3.451 126.382 122.820 0.184 0.000 2.566 381 A HA 1.085 5.406 4.320 0.001 0.000 0.292 381 A C -0.044 177.374 177.584 -0.277 0.000 1.112 381 A CA -0.064 51.846 52.037 -0.211 0.000 0.707 381 A CB 2.253 21.192 19.000 -0.103 0.000 1.302 381 A HN 1.493 nan 8.150 nan 0.000 0.409 382 G N -0.357 108.053 108.800 -0.649 0.000 2.348 382 G HA2 0.552 4.513 3.960 0.001 0.000 0.296 382 G HA3 0.552 4.513 3.960 0.001 0.000 0.296 382 G C -1.616 173.193 174.900 -0.152 0.000 1.258 382 G CA -0.661 44.309 45.100 -0.217 0.000 0.868 382 G HN 0.753 nan 8.290 nan 0.000 0.488 383 R N -0.923 119.555 120.500 -0.036 0.000 2.744 383 R HA 0.652 4.993 4.340 0.001 0.000 0.279 383 R C -1.400 174.870 176.300 -0.049 0.000 0.977 383 R CA -0.603 55.378 56.100 -0.199 0.000 0.906 383 R CB 2.463 32.472 30.300 -0.485 0.000 1.197 383 R HN 0.397 nan 8.270 nan 0.000 0.463 384 V N 4.845 124.731 119.914 -0.047 0.000 2.370 384 V HA 0.441 4.562 4.120 0.001 0.000 0.283 384 V C -0.010 176.050 176.094 -0.057 0.000 1.023 384 V CA -0.559 61.730 62.300 -0.020 0.000 0.857 384 V CB 1.233 33.078 31.823 0.037 0.000 0.985 384 V HN 0.582 nan 8.190 nan 0.000 0.443 385 V N 1.416 121.300 119.914 -0.050 0.000 3.141 385 V HA 0.853 4.974 4.120 0.001 0.000 0.312 385 V C -0.826 175.267 176.094 -0.001 0.000 1.157 385 V CA -0.858 61.424 62.300 -0.030 0.000 1.041 385 V CB 2.336 34.132 31.823 -0.046 0.000 1.071 385 V HN 0.771 nan 8.190 nan 0.000 0.441 386 D N 0.385 120.803 120.400 0.030 0.000 2.437 386 D HA 0.298 4.939 4.640 0.001 0.000 0.259 386 D C 0.774 177.067 176.300 -0.012 0.000 1.118 386 D CA -0.428 53.601 54.000 0.048 0.000 1.017 386 D CB 1.326 42.204 40.800 0.130 0.000 1.120 386 D HN 0.639 nan 8.370 nan 0.000 0.541 387 Q N -0.965 118.780 119.800 -0.091 0.000 2.234 387 Q HA -0.182 4.159 4.340 0.001 0.000 0.206 387 Q C 1.006 176.851 176.000 -0.259 0.000 0.980 387 Q CA 1.421 57.089 55.803 -0.225 0.000 0.869 387 Q CB -0.393 28.150 28.738 -0.325 0.000 0.912 387 Q HN 0.545 nan 8.270 nan 0.000 0.436 388 Y N -0.695 119.598 120.300 -0.011 0.000 2.529 388 Y HA 0.159 4.710 4.550 0.002 0.000 0.290 388 Y C 1.574 177.464 175.900 -0.016 0.000 1.177 388 Y CA 0.526 58.617 58.100 -0.015 0.000 1.305 388 Y CB 0.238 38.689 38.460 -0.014 0.000 1.047 388 Y HN 0.192 nan 8.280 nan 0.000 0.522 389 G N 0.738 109.586 108.800 0.080 0.000 2.136 389 G HA2 -0.328 3.633 3.960 0.001 0.000 0.242 389 G HA3 -0.328 3.633 3.960 0.001 0.000 0.242 389 G C 0.230 175.159 174.900 0.047 0.000 0.989 389 G CA 0.166 45.291 45.100 0.041 0.000 0.682 389 G HN 0.378 nan 8.290 nan 0.000 0.522 390 K N 1.172 121.618 120.400 0.077 0.000 2.234 390 K HA 0.517 4.838 4.320 0.001 0.000 0.282 390 K C -2.140 174.478 176.600 0.029 0.000 1.039 390 K CA -2.001 54.319 56.287 0.055 0.000 0.928 390 K CB 1.536 34.081 32.500 0.075 0.000 1.039 390 K HN 0.062 nan 8.250 nan 0.000 0.470 391 P HA 0.000 nan 4.420 nan 0.000 0.272 391 P C -0.854 176.449 177.300 0.005 0.000 1.223 391 P CA -0.361 62.723 63.100 -0.027 0.000 0.784 391 P CB 0.755 32.425 31.700 -0.050 0.000 0.923 392 V N 3.896 123.810 119.914 0.001 0.000 2.266 392 V HA 0.265 4.386 4.120 0.001 0.000 0.271 392 V C -1.871 174.242 176.094 0.032 0.000 1.032 392 V CA -1.811 60.509 62.300 0.034 0.000 0.806 392 V CB 0.863 32.715 31.823 0.049 0.000 1.052 392 V HN 0.572 nan 8.190 nan 0.000 0.449 393 P HA 0.236 nan 4.420 nan 0.000 0.277 393 P C -0.034 177.296 177.300 0.051 0.000 1.240 393 P CA -0.191 62.933 63.100 0.039 0.000 0.798 393 P CB 0.481 32.203 31.700 0.036 0.000 0.979 394 N N -2.185 116.546 118.700 0.052 0.000 2.716 394 N HA -0.160 4.581 4.740 0.001 0.000 0.250 394 N C -0.187 175.383 175.510 0.100 0.000 1.033 394 N CA 0.740 53.828 53.050 0.063 0.000 0.727 394 N CB -1.479 37.037 38.487 0.049 0.000 0.950 394 N HN 0.467 nan 8.380 nan 0.000 0.541 395 T N 0.190 114.805 114.554 0.101 0.000 2.929 395 T HA 0.536 4.887 4.350 0.001 0.000 0.284 395 T C -0.415 174.370 174.700 0.142 0.000 1.014 395 T CA -0.730 61.456 62.100 0.143 0.000 1.051 395 T CB 1.068 70.003 68.868 0.112 0.000 1.028 395 T HN 0.198 nan 8.240 nan 0.000 0.485 396 L N 5.167 126.506 121.223 0.192 0.000 2.281 396 L HA 0.547 4.888 4.340 0.001 0.000 0.285 396 L C -0.993 175.918 176.870 0.069 0.000 1.074 396 L CA 0.022 54.925 54.840 0.105 0.000 0.817 396 L CB 0.585 42.626 42.059 -0.029 0.000 1.168 396 L HN 0.359 nan 8.230 nan 0.000 0.434 397 V N 5.368 125.317 119.914 0.057 0.000 2.350 397 V HA 0.472 4.593 4.120 0.001 0.000 0.285 397 V C -0.268 175.926 176.094 0.167 0.000 1.014 397 V CA -0.672 61.687 62.300 0.099 0.000 0.831 397 V CB 1.218 33.064 31.823 0.039 0.000 1.000 397 V HN 0.760 nan 8.190 nan 0.000 0.433 398 E N 5.140 125.392 120.200 0.086 0.000 2.212 398 E HA 0.828 5.179 4.350 0.001 0.000 0.268 398 E C -0.678 175.837 176.600 -0.142 0.000 0.902 398 E CA -0.841 55.590 56.400 0.052 0.000 0.779 398 E CB 2.440 32.192 29.700 0.086 0.000 1.172 398 E HN 0.734 nan 8.360 nan 0.000 0.409 399 M N 0.468 119.897 119.600 -0.285 0.000 2.531 399 M HA 0.754 5.235 4.480 0.001 0.000 0.286 399 M C -1.903 174.370 176.300 -0.045 0.000 1.232 399 M CA -0.688 54.292 55.300 -0.533 0.000 0.877 399 M CB 1.335 33.086 32.600 -1.416 0.000 1.726 399 M HN 0.599 nan 8.290 nan 0.000 0.463 400 W N 0.980 122.159 121.300 -0.201 0.000 3.167 400 W HA 0.849 5.510 4.660 0.002 0.000 0.324 400 W C -1.918 174.689 176.519 0.147 0.000 1.230 400 W CA -0.411 56.914 57.345 -0.035 0.000 1.184 400 W CB 0.927 30.382 29.460 -0.009 0.000 1.414 400 W HN 1.192 nan 8.180 nan 0.000 0.551 401 Q N 1.644 121.619 119.800 0.293 0.000 2.804 401 Q HA 0.752 5.093 4.340 0.001 0.000 0.302 401 Q C -1.301 174.691 176.000 -0.014 0.000 0.885 401 Q CA -1.132 54.763 55.803 0.154 0.000 0.759 401 Q CB 1.326 30.063 28.738 -0.001 0.000 1.465 401 Q HN 0.958 nan 8.270 nan 0.000 0.432 402 A N 1.036 123.520 122.820 -0.559 0.000 2.250 402 A HA 0.584 4.905 4.320 0.001 0.000 0.283 402 A C -0.147 177.319 177.584 -0.196 0.000 1.206 402 A CA 0.072 51.689 52.037 -0.699 0.000 0.840 402 A CB -0.075 18.348 19.000 -0.963 0.000 1.220 402 A HN 0.842 nan 8.150 nan 0.000 0.505 403 N N -1.255 117.328 118.700 -0.195 0.000 2.431 403 N HA 0.405 5.145 4.740 0.001 0.000 0.289 403 N C 0.863 176.175 175.510 -0.330 0.000 1.277 403 N CA 0.205 53.047 53.050 -0.346 0.000 0.972 403 N CB 0.072 38.436 38.487 -0.205 0.000 1.143 403 N HN 0.619 nan 8.380 nan 0.000 0.578 404 A N -1.337 121.264 122.820 -0.365 0.000 2.024 404 A HA 0.026 4.347 4.320 0.001 0.000 0.220 404 A C 1.751 179.257 177.584 -0.131 0.000 1.164 404 A CA 1.752 53.638 52.037 -0.253 0.000 0.643 404 A CB -1.447 17.406 19.000 -0.245 0.000 0.806 404 A HN 0.824 nan 8.150 nan 0.000 0.451 405 G N -2.550 106.207 108.800 -0.073 0.000 3.088 405 G HA2 0.394 4.355 3.960 0.001 0.000 0.217 405 G HA3 0.394 4.355 3.960 0.001 0.000 0.217 405 G C 1.039 176.040 174.900 0.169 0.000 1.159 405 G CA 0.458 45.583 45.100 0.041 0.000 0.760 405 G HN 1.599 nan 8.290 nan 0.000 0.550 406 G N -0.340 108.502 108.800 0.069 0.000 2.132 406 G HA2 -0.241 3.720 3.960 0.001 0.000 0.234 406 G HA3 -0.241 3.720 3.960 0.001 0.000 0.234 406 G C 0.281 175.210 174.900 0.047 0.000 0.989 406 G CA 0.216 45.392 45.100 0.127 0.000 0.676 406 G HN 0.700 nan 8.290 nan 0.000 0.522 407 R N -0.162 120.346 120.500 0.015 0.000 2.312 407 R HA 0.690 5.030 4.340 0.001 0.000 0.311 407 R C -0.577 175.681 176.300 -0.071 0.000 1.004 407 R CA -0.752 55.373 56.100 0.043 0.000 0.902 407 R CB 0.288 30.632 30.300 0.073 0.000 1.073 407 R HN 0.157 nan 8.270 nan 0.000 0.457 408 Y N 2.223 122.515 120.300 -0.015 0.000 2.361 408 Y HA 0.377 4.928 4.550 0.001 0.000 0.332 408 Y C 0.655 176.579 175.900 0.040 0.000 1.101 408 Y CA -0.557 57.548 58.100 0.009 0.000 1.137 408 Y CB 1.527 39.968 38.460 -0.031 0.000 1.207 408 Y HN 0.421 nan 8.280 nan 0.000 0.463 409 R N 3.825 124.453 120.500 0.214 0.000 3.266 409 R HA 0.134 4.475 4.340 0.001 0.000 0.224 409 R C -1.356 175.028 176.300 0.140 0.000 1.525 409 R CA 0.081 56.239 56.100 0.097 0.000 1.364 409 R CB -0.509 29.765 30.300 -0.044 0.000 1.276 409 R HN 0.673 nan 8.270 nan 0.000 0.660 410 H N 1.931 121.028 119.070 0.046 0.000 3.026 410 H HA 0.125 4.682 4.556 0.002 0.000 0.352 410 H C -0.044 175.287 175.328 0.005 0.000 1.090 410 H CA -0.615 55.434 56.048 0.002 0.000 1.268 410 H CB 1.360 31.098 29.762 -0.040 0.000 1.816 410 H HN 0.323 nan 8.280 nan 0.000 0.518 411 K N 2.512 122.918 120.400 0.010 0.000 2.097 411 K HA -0.253 4.068 4.320 0.001 0.000 0.214 411 K C 1.077 177.790 176.600 0.188 0.000 1.052 411 K CA 2.323 58.647 56.287 0.061 0.000 0.932 411 K CB -0.058 32.417 32.500 -0.042 0.000 0.716 411 K HN 0.570 nan 8.250 nan 0.000 0.455 412 N N 0.790 119.735 118.700 0.408 0.000 2.571 412 N HA -0.087 4.654 4.740 0.001 0.000 0.189 412 N C -0.126 175.440 175.510 0.093 0.000 1.154 412 N CA -0.100 53.062 53.050 0.186 0.000 0.907 412 N CB 0.066 38.617 38.487 0.105 0.000 0.977 412 N HN 0.153 nan 8.380 nan 0.000 0.449 413 D N 0.676 121.151 120.400 0.125 0.000 2.380 413 D HA 0.123 4.764 4.640 0.001 0.000 0.230 413 D C 0.283 176.648 176.300 0.108 0.000 1.154 413 D CA -0.359 53.697 54.000 0.093 0.000 0.859 413 D CB 0.558 41.423 40.800 0.109 0.000 1.045 413 D HN -0.143 nan 8.370 nan 0.000 0.495 414 R N 2.912 123.475 120.500 0.107 0.000 2.427 414 R HA 0.077 4.418 4.340 0.001 0.000 0.262 414 R C -0.202 176.182 176.300 0.140 0.000 0.943 414 R CA -0.616 55.544 56.100 0.100 0.000 1.081 414 R CB -1.263 29.083 30.300 0.077 0.000 1.166 414 R HN 0.455 nan 8.270 nan 0.000 0.534 415 Y N 2.511 122.828 120.300 0.028 0.000 2.597 415 Y HA -0.085 4.466 4.550 0.002 0.000 0.336 415 Y C 1.677 177.598 175.900 0.036 0.000 1.216 415 Y CA -0.520 57.599 58.100 0.032 0.000 1.463 415 Y CB 0.778 39.260 38.460 0.036 0.000 1.303 415 Y HN 0.092 nan 8.280 nan 0.000 0.576 416 L N 3.836 124.798 121.223 -0.435 0.000 2.549 416 L HA 0.202 4.542 4.340 0.001 0.000 0.229 416 L C 0.582 177.155 176.870 -0.495 0.000 1.158 416 L CA 0.846 55.454 54.840 -0.387 0.000 0.842 416 L CB -1.067 40.861 42.059 -0.219 0.000 0.952 416 L HN 0.662 nan 8.230 nan 0.000 0.452 417 A N 2.092 124.412 122.820 -0.834 0.000 2.450 417 A HA 0.534 4.855 4.320 0.001 0.000 0.255 417 A C -2.170 175.311 177.584 -0.173 0.000 1.096 417 A CA -1.226 50.569 52.037 -0.404 0.000 0.778 417 A CB -0.402 18.434 19.000 -0.273 0.000 1.031 417 A HN 0.237 nan 8.150 nan 0.000 0.494 418 P HA 0.235 nan 4.420 nan 0.000 0.272 418 P C -0.274 177.013 177.300 -0.023 0.000 1.230 418 P CA -0.170 62.899 63.100 -0.051 0.000 0.788 418 P CB 0.469 32.146 31.700 -0.038 0.000 0.949 419 L N 1.137 122.359 121.223 -0.003 0.000 2.453 419 L HA 0.219 4.560 4.340 0.001 0.000 0.261 419 L C 0.939 177.816 176.870 0.013 0.000 1.179 419 L CA 0.013 54.859 54.840 0.011 0.000 0.813 419 L CB 0.146 42.217 42.059 0.021 0.000 1.110 419 L HN 0.367 nan 8.230 nan 0.000 0.466 420 D N 2.368 122.781 120.400 0.021 0.000 2.349 420 D HA 0.208 4.849 4.640 0.001 0.000 0.232 420 D C -1.684 174.660 176.300 0.074 0.000 1.071 420 D CA -2.197 51.828 54.000 0.041 0.000 0.832 420 D CB 1.741 42.558 40.800 0.028 0.000 1.086 420 D HN 0.144 nan 8.370 nan 0.000 0.504 421 P HA -0.127 nan 4.420 nan 0.000 0.218 421 P C -0.002 177.473 177.300 0.291 0.000 1.146 421 P CA 1.037 64.242 63.100 0.175 0.000 0.813 421 P CB 0.305 32.078 31.700 0.121 0.000 0.778 422 N N -2.221 116.626 118.700 0.245 0.000 2.214 422 N HA 0.159 4.899 4.740 0.001 0.000 0.214 422 N C -0.586 175.124 175.510 0.333 0.000 1.132 422 N CA -0.275 52.968 53.050 0.323 0.000 0.856 422 N CB 0.040 38.646 38.487 0.198 0.000 1.020 422 N HN 0.052 nan 8.380 nan 0.000 0.509 423 F N -0.255 119.641 119.950 -0.090 0.000 2.518 423 F HA 0.581 5.109 4.527 0.002 0.000 0.323 423 F C 0.965 176.290 175.800 -0.791 0.000 1.129 423 F CA -0.949 56.887 58.000 -0.273 0.000 0.920 423 F CB 1.449 40.348 39.000 -0.167 0.000 1.160 423 F HN -0.076 nan 8.300 nan 0.000 0.440 424 G N 1.900 109.921 108.800 -1.299 0.000 2.599 424 G HA2 0.374 4.335 3.960 0.001 0.000 0.210 424 G HA3 0.374 4.335 3.960 0.001 0.000 0.210 424 G C 0.897 175.315 174.900 -0.804 0.000 1.177 424 G CA 0.275 44.711 45.100 -1.108 0.000 0.835 424 G HN 1.672 nan 8.290 nan 0.000 0.575 425 G N -1.303 106.880 108.800 -1.028 0.000 2.145 425 G HA2 -0.000 3.961 3.960 0.001 0.000 0.176 425 G HA3 -0.000 3.961 3.960 0.001 0.000 0.176 425 G C -0.285 174.521 174.900 -0.157 0.000 1.013 425 G CA -0.029 44.718 45.100 -0.589 0.000 0.689 425 G HN 1.025 nan 8.290 nan 0.000 0.506 426 V N -0.498 119.325 119.914 -0.151 0.000 2.735 426 V HA 0.980 5.101 4.120 0.001 0.000 0.310 426 V C 0.598 176.677 176.094 -0.026 0.000 1.061 426 V CA -0.022 62.263 62.300 -0.024 0.000 0.913 426 V CB 1.935 33.759 31.823 0.001 0.000 1.005 426 V HN 1.194 nan 8.190 nan 0.000 0.428 427 G N 3.222 111.999 108.800 -0.038 0.000 2.690 427 G HA2 0.843 4.804 3.960 0.001 0.000 0.293 427 G HA3 0.843 4.804 3.960 0.001 0.000 0.293 427 G C -1.433 173.578 174.900 0.186 0.000 1.399 427 G CA -0.999 44.147 45.100 0.076 0.000 0.890 427 G HN 0.894 nan 8.290 nan 0.000 0.485 428 R N -1.473 119.313 120.500 0.478 0.000 2.626 428 R HA 0.766 5.107 4.340 0.001 0.000 0.274 428 R C -1.452 174.984 176.300 0.226 0.000 1.031 428 R CA -0.817 55.510 56.100 0.378 0.000 0.898 428 R CB 1.402 31.851 30.300 0.249 0.000 1.222 428 R HN 0.830 nan 8.270 nan 0.000 0.455 429 C N 3.038 122.327 119.300 -0.018 0.000 2.880 429 C HA 0.644 5.104 4.460 0.001 0.000 0.320 429 C C -1.406 173.369 174.990 -0.359 0.000 1.176 429 C CA -0.790 58.003 59.018 -0.375 0.000 1.390 429 C CB 1.592 28.956 27.740 -0.628 0.000 1.846 429 C HN 0.926 nan 8.230 nan 0.000 0.478 430 L N 5.461 126.377 121.223 -0.512 0.000 2.275 430 L HA 0.595 4.936 4.340 0.001 0.000 0.288 430 L C 1.015 177.811 176.870 -0.124 0.000 1.046 430 L CA 0.587 55.260 54.840 -0.279 0.000 0.805 430 L CB 1.715 43.592 42.059 -0.304 0.000 1.193 430 L HN 0.953 nan 8.230 nan 0.000 0.426 431 T N 0.481 115.029 114.554 -0.010 0.000 2.903 431 T HA 0.240 4.591 4.350 0.001 0.000 0.314 431 T C 0.137 174.857 174.700 0.034 0.000 1.078 431 T CA -0.490 61.640 62.100 0.050 0.000 1.114 431 T CB 0.414 69.332 68.868 0.084 0.000 0.987 431 T HN 0.691 nan 8.240 nan 0.000 0.548 432 D N 0.982 121.420 120.400 0.063 0.000 2.440 432 D HA 0.207 4.848 4.640 0.001 0.000 0.269 432 D C 1.341 177.683 176.300 0.069 0.000 1.249 432 D CA -0.735 53.303 54.000 0.063 0.000 1.055 432 D CB -0.224 40.624 40.800 0.080 0.000 1.104 432 D HN 0.408 nan 8.370 nan 0.000 0.561 433 S N -1.238 114.504 115.700 0.069 0.000 2.419 433 S HA -0.131 4.340 4.470 0.001 0.000 0.233 433 S C 0.955 175.597 174.600 0.069 0.000 1.016 433 S CA 1.030 59.267 58.200 0.060 0.000 0.974 433 S CB -0.249 62.983 63.200 0.054 0.000 0.786 433 S HN 0.498 nan 8.310 nan 0.000 0.492 434 D N -0.078 120.392 120.400 0.116 0.000 2.340 434 D HA 0.233 4.874 4.640 0.001 0.000 0.217 434 D C 1.249 177.509 176.300 -0.066 0.000 1.081 434 D CA 0.459 54.530 54.000 0.118 0.000 0.842 434 D CB 0.492 41.489 40.800 0.328 0.000 0.934 434 D HN 0.474 nan 8.370 nan 0.000 0.511 435 G N 0.938 109.707 108.800 -0.051 0.000 2.143 435 G HA2 -0.293 3.668 3.960 0.001 0.000 0.249 435 G HA3 -0.293 3.668 3.960 0.001 0.000 0.249 435 G C -0.069 174.702 174.900 -0.215 0.000 0.981 435 G CA -0.076 44.945 45.100 -0.132 0.000 0.665 435 G HN 0.286 nan 8.290 nan 0.000 0.528 436 Y N -0.041 120.285 120.300 0.043 0.000 2.320 436 Y HA 0.618 5.169 4.550 0.001 0.000 0.324 436 Y C 0.623 176.546 175.900 0.038 0.000 1.190 436 Y CA -0.344 57.761 58.100 0.008 0.000 1.215 436 Y CB 0.863 39.290 38.460 -0.055 0.000 1.221 436 Y HN 0.443 nan 8.280 nan 0.000 0.486 437 Y N -0.898 119.485 120.300 0.138 0.000 2.609 437 Y HA 0.847 5.397 4.550 0.001 0.000 0.342 437 Y C -0.951 174.954 175.900 0.009 0.000 1.058 437 Y CA -1.407 56.687 58.100 -0.011 0.000 1.055 437 Y CB 1.806 40.245 38.460 -0.035 0.000 1.292 437 Y HN 0.509 nan 8.280 nan 0.000 0.476 438 S N 1.083 116.717 115.700 -0.110 0.000 2.552 438 S HA 0.800 5.271 4.470 0.001 0.000 0.272 438 S C -2.029 172.518 174.600 -0.089 0.000 1.150 438 S CA -0.723 57.442 58.200 -0.059 0.000 0.849 438 S CB 1.253 64.443 63.200 -0.017 0.000 1.113 438 S HN 0.669 nan 8.310 nan 0.000 0.458 439 F N 0.666 120.807 119.950 0.319 0.000 2.599 439 F HA 0.708 5.236 4.527 0.001 0.000 0.311 439 F C 0.184 176.087 175.800 0.172 0.000 1.076 439 F CA -0.708 57.445 58.000 0.256 0.000 0.937 439 F CB 2.232 41.382 39.000 0.249 0.000 1.282 439 F HN 0.745 nan 8.300 nan 0.000 0.460 440 R N 1.456 122.142 120.500 0.309 0.000 2.476 440 R HA 0.691 5.031 4.340 0.001 0.000 0.305 440 R C -1.146 175.266 176.300 0.187 0.000 0.965 440 R CA 0.035 56.245 56.100 0.185 0.000 0.867 440 R CB 1.932 32.280 30.300 0.080 0.000 1.176 440 R HN 0.907 nan 8.270 nan 0.000 0.447 441 T N 2.891 117.558 114.554 0.188 0.000 2.612 441 T HA 0.528 4.879 4.350 0.001 0.000 0.296 441 T C -1.380 173.390 174.700 0.116 0.000 1.148 441 T CA -0.540 61.683 62.100 0.206 0.000 1.077 441 T CB 0.704 69.704 68.868 0.220 0.000 1.591 441 T HN 0.501 nan 8.240 nan 0.000 0.479 442 I N -0.035 120.552 120.570 0.029 0.000 2.693 442 I HA 0.702 4.873 4.170 0.001 0.000 0.303 442 I C -0.301 175.708 176.117 -0.181 0.000 1.025 442 I CA -1.056 60.162 61.300 -0.137 0.000 1.086 442 I CB 1.331 39.148 38.000 -0.305 0.000 1.268 442 I HN 0.551 nan 8.210 nan 0.000 0.440 443 K N 5.069 125.334 120.400 -0.225 0.000 2.379 443 K HA 0.387 4.708 4.320 0.001 0.000 0.284 443 K C -2.308 174.072 176.600 -0.366 0.000 1.044 443 K CA -1.464 54.600 56.287 -0.371 0.000 0.974 443 K CB 0.504 32.706 32.500 -0.498 0.000 0.962 443 K HN 0.517 nan 8.250 nan 0.000 0.474 444 P HA 0.116 nan 4.420 nan 0.000 0.274 444 P C -0.380 176.770 177.300 -0.249 0.000 1.237 444 P CA -0.424 62.507 63.100 -0.281 0.000 0.793 444 P CB 0.996 32.550 31.700 -0.244 0.000 0.977 445 G N 1.234 109.940 108.800 -0.158 0.000 2.412 445 G HA2 0.548 4.509 3.960 0.001 0.000 0.318 445 G HA3 0.548 4.509 3.960 0.001 0.000 0.318 445 G C -2.642 172.280 174.900 0.037 0.000 1.146 445 G CA -1.527 43.538 45.100 -0.058 0.000 0.882 445 G HN 0.307 nan 8.290 nan 0.000 0.501 446 P HA 0.306 nan 4.420 nan 0.000 0.274 446 P C -1.216 176.237 177.300 0.256 0.000 1.260 446 P CA -0.057 63.097 63.100 0.090 0.000 0.793 446 P CB 0.354 32.128 31.700 0.123 0.000 1.048 447 Y N -4.096 116.335 120.300 0.220 0.000 2.558 447 Y HA 0.627 5.178 4.550 0.002 0.000 0.333 447 Y C -3.205 172.551 175.900 -0.241 0.000 1.125 447 Y CA -3.169 54.891 58.100 -0.066 0.000 1.039 447 Y CB 0.308 38.647 38.460 -0.201 0.000 1.331 447 Y HN 0.172 nan 8.280 nan 0.000 0.456 448 P HA 0.262 nan 4.420 nan 0.000 0.276 448 P C -1.128 176.115 177.300 -0.096 0.000 1.244 448 P CA 0.183 62.710 63.100 -0.955 0.000 0.801 448 P CB 1.279 32.090 31.700 -1.481 0.000 1.006 449 W N 0.202 121.293 121.300 -0.348 0.000 3.363 449 W HA 0.353 5.013 4.660 0.001 0.000 0.306 449 W C -1.191 175.262 176.519 -0.111 0.000 1.253 449 W CA -1.032 56.243 57.345 -0.117 0.000 1.195 449 W CB 0.380 29.852 29.460 0.020 0.000 1.366 449 W HN 0.224 nan 8.180 nan 0.000 0.551 450 R N 3.064 123.509 120.500 -0.092 0.000 2.609 450 R HA 0.083 4.424 4.340 0.001 0.000 0.271 450 R C -0.110 175.962 176.300 -0.380 0.000 1.403 450 R CA 0.324 56.295 56.100 -0.214 0.000 1.138 450 R CB -0.013 30.248 30.300 -0.066 0.000 1.142 450 R HN 0.545 nan 8.270 nan 0.000 0.559 451 N N 0.945 119.228 118.700 -0.696 0.000 2.927 451 N HA 0.149 4.890 4.740 0.001 0.000 0.156 451 N C 0.471 175.732 175.510 -0.415 0.000 1.474 451 N CA 0.236 52.852 53.050 -0.725 0.000 1.124 451 N CB 0.191 37.772 38.487 -1.510 0.000 1.132 451 N HN 0.341 nan 8.380 nan 0.000 0.444 452 G N -0.305 108.249 108.800 -0.411 0.000 2.616 452 G HA2 0.306 4.267 3.960 0.001 0.000 0.268 452 G HA3 0.306 4.267 3.960 0.001 0.000 0.268 452 G C -1.801 172.970 174.900 -0.216 0.000 1.213 452 G CA -0.727 44.240 45.100 -0.222 0.000 0.926 452 G HN 0.371 nan 8.290 nan 0.000 0.523 453 P HA -0.020 nan 4.420 nan 0.000 0.225 453 P C 0.474 177.730 177.300 -0.073 0.000 1.148 453 P CA 1.072 64.117 63.100 -0.092 0.000 0.779 453 P CB 0.346 32.017 31.700 -0.047 0.000 0.780 454 N N -0.461 118.203 118.700 -0.060 0.000 2.636 454 N HA 0.071 4.811 4.740 0.001 0.000 0.287 454 N C -1.453 174.106 175.510 0.082 0.000 1.817 454 N CA -0.196 52.879 53.050 0.042 0.000 0.842 454 N CB -0.167 38.401 38.487 0.136 0.000 1.353 454 N HN -0.280 nan 8.380 nan 0.000 0.500 455 D N 0.287 120.604 120.400 -0.139 0.000 2.210 455 D HA 0.362 5.003 4.640 0.001 0.000 0.249 455 D C -0.638 175.635 176.300 -0.045 0.000 1.062 455 D CA 0.316 54.261 54.000 -0.092 0.000 0.891 455 D CB 0.701 41.233 40.800 -0.445 0.000 1.186 455 D HN 0.231 nan 8.370 nan 0.000 0.432 456 W N 1.846 123.247 121.300 0.169 0.000 2.900 456 W HA 0.306 4.967 4.660 0.002 0.000 0.336 456 W C 0.124 176.678 176.519 0.058 0.000 1.064 456 W CA -0.887 56.538 57.345 0.135 0.000 1.237 456 W CB 1.080 30.553 29.460 0.021 0.000 1.391 456 W HN -0.101 nan 8.180 nan 0.000 0.468 457 R N 2.741 123.236 120.500 -0.007 0.000 2.490 457 R HA 0.328 4.669 4.340 0.001 0.000 0.280 457 R C -2.207 174.049 176.300 -0.073 0.000 1.077 457 R CA -2.090 53.857 56.100 -0.255 0.000 1.065 457 R CB -0.159 29.713 30.300 -0.712 0.000 1.003 457 R HN 0.110 nan 8.270 nan 0.000 0.470 458 P HA 0.051 nan 4.420 nan 0.000 0.272 458 P C -0.655 176.754 177.300 0.181 0.000 1.240 458 P CA -0.266 62.869 63.100 0.058 0.000 0.791 458 P CB 0.460 32.167 31.700 0.012 0.000 0.978 459 A N 2.251 125.150 122.820 0.131 0.000 2.511 459 A HA 0.341 4.662 4.320 0.001 0.000 0.242 459 A C 0.287 178.042 177.584 0.284 0.000 1.069 459 A CA 0.545 52.628 52.037 0.078 0.000 0.763 459 A CB -0.727 18.244 19.000 -0.048 0.000 1.001 459 A HN 0.795 nan 8.150 nan 0.000 0.498 460 H N -0.279 118.857 119.070 0.111 0.000 3.042 460 H HA 0.606 5.163 4.556 0.001 0.000 0.346 460 H C -1.916 173.289 175.328 -0.205 0.000 1.294 460 H CA -1.055 54.911 56.048 -0.136 0.000 1.141 460 H CB 0.841 30.368 29.762 -0.392 0.000 1.872 460 H HN 0.455 nan 8.280 nan 0.000 0.541 461 I N 2.439 122.838 120.570 -0.284 0.000 2.433 461 I HA 0.190 4.360 4.170 0.001 0.000 0.292 461 I C 0.044 175.957 176.117 -0.339 0.000 1.001 461 I CA -0.742 60.414 61.300 -0.240 0.000 1.119 461 I CB 1.688 39.644 38.000 -0.072 0.000 1.289 461 I HN 0.447 nan 8.210 nan 0.000 0.438 462 H N 5.671 124.448 119.070 -0.488 0.000 2.610 462 H HA 0.351 4.909 4.556 0.002 0.000 0.336 462 H C -1.114 173.786 175.328 -0.712 0.000 1.087 462 H CA 0.322 55.866 56.048 -0.841 0.000 1.405 462 H CB 1.125 29.682 29.762 -2.008 0.000 1.460 462 H HN 0.275 nan 8.280 nan 0.000 0.538 463 F N -0.061 119.623 119.950 -0.443 0.000 2.563 463 F HA 0.462 4.991 4.527 0.002 0.000 0.316 463 F C 0.547 176.343 175.800 -0.007 0.000 1.076 463 F CA -0.743 57.144 58.000 -0.189 0.000 0.921 463 F CB 2.455 41.406 39.000 -0.082 0.000 1.209 463 F HN 0.555 nan 8.300 nan 0.000 0.462 464 G N 2.883 111.834 108.800 0.251 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 -1.874 173.136 174.900 0.182 0.000 1.464 464 G CA -0.466 44.778 45.100 0.239 0.000 1.012 464 G HN 0.372 nan 8.290 nan 0.000 0.522 465 I N 1.691 122.356 120.570 0.159 0.000 2.498 465 I HA 0.328 4.498 4.170 0.001 0.000 0.290 465 I C 1.244 177.428 176.117 0.111 0.000 1.032 465 I CA -0.701 60.675 61.300 0.127 0.000 1.073 465 I CB 2.146 40.214 38.000 0.113 0.000 1.251 465 I HN 0.523 nan 8.210 nan 0.000 0.426 466 S N 3.826 119.604 115.700 0.129 0.000 2.356 466 S HA 0.426 4.897 4.470 0.001 0.000 0.219 466 S C 1.162 175.824 174.600 0.104 0.000 1.036 466 S CA 0.464 58.761 58.200 0.162 0.000 0.965 466 S CB -0.704 62.693 63.200 0.328 0.000 0.864 466 S HN 1.480 nan 8.310 nan 0.000 0.471 467 G N 1.884 110.745 108.800 0.101 0.000 2.750 467 G HA2 -0.141 3.820 3.960 0.001 0.000 0.228 467 G HA3 -0.141 3.820 3.960 0.001 0.000 0.228 467 G C -2.118 172.814 174.900 0.053 0.000 1.367 467 G CA -0.244 44.892 45.100 0.060 0.000 0.871 467 G HN 0.385 nan 8.290 nan 0.000 0.560 468 P HA 0.143 nan 4.420 nan 0.000 0.229 468 P C 0.855 178.156 177.300 0.002 0.000 1.160 468 P CA 1.856 64.997 63.100 0.068 0.000 0.777 468 P CB 0.088 31.907 31.700 0.198 0.000 0.814 469 S N -1.509 114.109 115.700 -0.138 0.000 2.656 469 S HA 0.372 4.843 4.470 0.001 0.000 0.273 469 S C 0.859 175.360 174.600 -0.165 0.000 1.168 469 S CA -0.763 57.336 58.200 -0.169 0.000 0.817 469 S CB 0.315 63.328 63.200 -0.313 0.000 1.146 469 S HN -0.003 nan 8.310 nan 0.000 0.475 470 I N -1.334 119.170 120.570 -0.109 0.000 2.756 470 I HA 0.223 4.394 4.170 0.001 0.000 0.262 470 I C 2.047 178.094 176.117 -0.118 0.000 1.225 470 I CA 1.049 62.306 61.300 -0.072 0.000 1.472 470 I CB -0.603 37.379 38.000 -0.030 0.000 1.094 470 I HN 0.662 nan 8.210 nan 0.000 0.454 471 A N 1.892 124.580 122.820 -0.220 0.000 1.968 471 A HA -0.120 4.201 4.320 0.001 0.000 0.217 471 A C 2.438 179.862 177.584 -0.266 0.000 1.169 471 A CA 2.002 53.893 52.037 -0.243 0.000 0.638 471 A CB -1.070 17.752 19.000 -0.297 0.000 0.812 471 A HN 0.630 nan 8.150 nan 0.000 0.446 472 T N -2.326 112.020 114.554 -0.348 0.000 3.057 472 T HA 0.105 4.456 4.350 0.001 0.000 0.254 472 T C 0.912 175.566 174.700 -0.077 0.000 1.094 472 T CA 0.538 62.511 62.100 -0.212 0.000 1.088 472 T CB -0.383 68.340 68.868 -0.243 0.000 0.934 472 T HN 0.334 nan 8.240 nan 0.000 0.497 473 K N 1.688 122.052 120.400 -0.060 0.000 2.511 473 K HA 0.279 4.600 4.320 0.001 0.000 0.280 473 K C -0.770 175.845 176.600 0.025 0.000 1.008 473 K CA -0.254 56.039 56.287 0.010 0.000 1.050 473 K CB -0.069 32.449 32.500 0.030 0.000 0.889 473 K HN 0.345 nan 8.250 nan 0.000 0.484 474 L N 4.914 126.175 121.223 0.063 0.000 2.434 474 L HA 0.594 4.935 4.340 0.001 0.000 0.260 474 L C -1.552 175.389 176.870 0.119 0.000 0.983 474 L CA -0.633 54.255 54.840 0.080 0.000 0.820 474 L CB 1.799 43.915 42.059 0.095 0.000 1.361 474 L HN 0.809 nan 8.230 nan 0.000 0.410 475 I N 2.745 123.389 120.570 0.124 0.000 2.465 475 I HA 0.634 4.804 4.170 0.001 0.000 0.291 475 I C -0.223 175.972 176.117 0.130 0.000 1.014 475 I CA -0.140 61.255 61.300 0.160 0.000 1.093 475 I CB 2.129 40.248 38.000 0.198 0.000 1.267 475 I HN 0.682 nan 8.210 nan 0.000 0.431 476 T N 4.421 119.044 114.554 0.115 0.000 2.647 476 T HA 0.520 4.871 4.350 0.001 0.000 0.295 476 T C -1.812 172.839 174.700 -0.082 0.000 1.126 476 T CA -0.478 61.647 62.100 0.042 0.000 1.040 476 T CB 1.817 70.728 68.868 0.071 0.000 1.472 476 T HN 0.593 nan 8.240 nan 0.000 0.500 477 Q N 1.112 120.756 119.800 -0.260 0.000 2.315 477 Q HA 0.550 4.890 4.340 0.001 0.000 0.273 477 Q C -1.411 174.041 176.000 -0.912 0.000 1.053 477 Q CA -0.665 54.775 55.803 -0.606 0.000 0.817 477 Q CB 2.962 31.218 28.738 -0.802 0.000 1.326 477 Q HN 0.640 nan 8.270 nan 0.000 0.423 478 L N 2.301 122.890 121.223 -1.057 0.000 2.289 478 L HA 0.554 4.894 4.340 0.001 0.000 0.285 478 L C -1.587 174.556 176.870 -1.212 0.000 1.049 478 L CA -0.479 53.558 54.840 -1.339 0.000 0.804 478 L CB 0.529 41.624 42.059 -1.608 0.000 1.195 478 L HN 0.606 nan 8.230 nan 0.000 0.428 479 Y N 3.385 123.324 120.300 -0.603 0.000 2.602 479 Y HA 0.544 5.095 4.550 0.002 0.000 0.330 479 Y C -0.642 174.897 175.900 -0.602 0.000 1.114 479 Y CA -0.682 57.170 58.100 -0.414 0.000 1.182 479 Y CB 1.425 39.762 38.460 -0.204 0.000 1.305 479 Y HN 0.371 nan 8.280 nan 0.000 0.502 480 F N 0.131 120.071 119.950 -0.017 0.000 2.436 480 F HA 0.283 4.810 4.527 0.001 0.000 0.340 480 F C 0.365 176.180 175.800 0.025 0.000 1.113 480 F CA -1.230 56.706 58.000 -0.107 0.000 1.022 480 F CB 1.256 40.092 39.000 -0.273 0.000 1.128 480 F HN 0.426 nan 8.300 nan 0.000 0.466 481 E N 1.752 122.113 120.200 0.270 0.000 2.652 481 E HA 0.194 4.545 4.350 0.001 0.000 0.255 481 E C 1.170 177.878 176.600 0.179 0.000 0.952 481 E CA 1.256 57.788 56.400 0.221 0.000 0.947 481 E CB 0.122 29.990 29.700 0.279 0.000 0.912 481 E HN 0.936 nan 8.360 nan 0.000 0.489 482 G N 4.136 113.000 108.800 0.106 0.000 2.205 482 G HA2 -0.298 3.663 3.960 0.001 0.000 0.261 482 G HA3 -0.298 3.663 3.960 0.001 0.000 0.261 482 G C 0.085 175.012 174.900 0.045 0.000 0.980 482 G CA 0.163 45.304 45.100 0.067 0.000 0.632 482 G HN 0.720 nan 8.290 nan 0.000 0.533 483 D N 1.651 122.086 120.400 0.058 0.000 2.389 483 D HA 0.231 4.872 4.640 0.001 0.000 0.263 483 D C 0.158 176.451 176.300 -0.012 0.000 1.255 483 D CA -1.042 52.974 54.000 0.026 0.000 0.914 483 D CB 1.177 42.013 40.800 0.060 0.000 1.116 483 D HN 0.262 nan 8.370 nan 0.000 0.502 484 P HA -0.100 nan 4.420 nan 0.000 0.225 484 P C 1.595 178.864 177.300 -0.051 0.000 1.148 484 P CA 0.493 63.569 63.100 -0.040 0.000 0.779 484 P CB 0.386 32.060 31.700 -0.044 0.000 0.780 485 L N -1.055 120.136 121.223 -0.053 0.000 2.395 485 L HA -0.029 4.312 4.340 0.001 0.000 0.218 485 L C 2.615 179.433 176.870 -0.088 0.000 1.130 485 L CA 0.401 55.210 54.840 -0.051 0.000 0.826 485 L CB -0.603 41.441 42.059 -0.026 0.000 0.941 485 L HN -0.146 nan 8.230 nan 0.000 0.451 486 I N 0.846 121.341 120.570 -0.125 0.000 2.087 486 I HA -0.261 3.910 4.170 0.001 0.000 0.240 486 I C -0.330 175.671 176.117 -0.194 0.000 1.054 486 I CA 1.683 62.848 61.300 -0.225 0.000 1.311 486 I CB -1.599 36.266 38.000 -0.226 0.000 1.024 486 I HN 0.244 nan 8.210 nan 0.000 0.402 487 P HA -0.113 nan 4.420 nan 0.000 0.228 487 P C 1.298 178.553 177.300 -0.074 0.000 1.151 487 P CA 1.526 64.568 63.100 -0.096 0.000 0.770 487 P CB -0.113 31.547 31.700 -0.067 0.000 0.786 488 M N -2.296 117.266 119.600 -0.063 0.000 2.382 488 M HA 0.108 4.589 4.480 0.001 0.000 0.247 488 M C 0.807 177.100 176.300 -0.011 0.000 1.104 488 M CA -0.103 55.181 55.300 -0.027 0.000 1.030 488 M CB -0.102 32.496 32.600 -0.003 0.000 1.424 488 M HN -0.133 nan 8.290 nan 0.000 0.486 489 C N 3.837 123.107 119.300 -0.050 0.000 2.576 489 C HA 0.223 4.684 4.460 0.001 0.000 0.401 489 C C -1.041 173.931 174.990 -0.029 0.000 1.314 489 C CA -1.419 57.582 59.018 -0.030 0.000 1.855 489 C CB 0.438 28.099 27.740 -0.132 0.000 2.537 489 C HN 0.255 nan 8.230 nan 0.000 0.578 490 P HA -0.068 nan 4.420 nan 0.000 0.220 490 P C 1.379 178.677 177.300 -0.003 0.000 1.148 490 P CA 1.490 64.632 63.100 0.069 0.000 0.803 490 P CB 0.042 31.835 31.700 0.155 0.000 0.782 491 I N -1.356 119.140 120.570 -0.123 0.000 2.286 491 I HA -0.155 4.016 4.170 0.001 0.000 0.245 491 I C 2.170 178.183 176.117 -0.173 0.000 1.104 491 I CA 1.036 62.163 61.300 -0.290 0.000 1.397 491 I CB -0.571 37.103 38.000 -0.543 0.000 1.072 491 I HN -0.196 nan 8.210 nan 0.000 0.417 492 V N 1.079 120.871 119.914 -0.203 0.000 2.343 492 V HA -0.277 3.844 4.120 0.001 0.000 0.247 492 V C 2.112 178.121 176.094 -0.143 0.000 1.051 492 V CA 1.789 63.953 62.300 -0.227 0.000 1.036 492 V CB -0.677 30.907 31.823 -0.397 0.000 0.654 492 V HN 0.395 nan 8.190 nan 0.000 0.451 493 K N 0.865 121.201 120.400 -0.107 0.000 2.555 493 K HA -0.055 4.266 4.320 0.001 0.000 0.193 493 K C 2.129 178.710 176.600 -0.031 0.000 1.032 493 K CA 1.069 57.317 56.287 -0.065 0.000 1.004 493 K CB -0.213 32.260 32.500 -0.045 0.000 0.804 493 K HN 0.662 nan 8.250 nan 0.000 0.496 494 S N 0.745 116.432 115.700 -0.021 0.000 2.447 494 S HA -0.065 4.406 4.470 0.001 0.000 0.233 494 S C 0.892 175.488 174.600 -0.007 0.000 1.006 494 S CA 0.362 58.578 58.200 0.027 0.000 0.957 494 S CB -0.394 62.848 63.200 0.069 0.000 0.773 494 S HN 0.157 nan 8.310 nan 0.000 0.507 495 I N 1.901 122.437 120.570 -0.057 0.000 2.352 495 I HA 0.330 4.501 4.170 0.001 0.000 0.290 495 I C 1.415 177.464 176.117 -0.113 0.000 1.036 495 I CA -0.269 60.964 61.300 -0.112 0.000 1.336 495 I CB 1.239 39.128 38.000 -0.184 0.000 1.407 495 I HN 0.204 nan 8.210 nan 0.000 0.497 496 A N 5.436 128.197 122.820 -0.098 0.000 1.897 496 A HA -0.130 4.191 4.320 0.001 0.000 0.215 496 A C 1.136 178.665 177.584 -0.092 0.000 1.181 496 A CA 0.872 52.868 52.037 -0.069 0.000 0.620 496 A CB -0.381 18.603 19.000 -0.027 0.000 0.821 496 A HN 0.824 nan 8.150 nan 0.000 0.443 497 N N 0.451 119.058 118.700 -0.156 0.000 2.414 497 N HA 0.209 4.950 4.740 0.001 0.000 0.256 497 N C -1.762 173.615 175.510 -0.222 0.000 1.029 497 N CA -1.731 51.222 53.050 -0.161 0.000 0.948 497 N CB 1.469 39.862 38.487 -0.158 0.000 1.102 497 N HN 0.025 nan 8.380 nan 0.000 0.496 498 P HA -0.155 nan 4.420 nan 0.000 0.220 498 P C 0.203 177.439 177.300 -0.107 0.000 1.148 498 P CA 1.302 64.338 63.100 -0.107 0.000 0.803 498 P CB 0.327 31.993 31.700 -0.057 0.000 0.782 499 E N 0.238 120.387 120.200 -0.086 0.000 2.150 499 E HA -0.074 4.277 4.350 0.001 0.000 0.193 499 E C 2.304 178.828 176.600 -0.126 0.000 0.985 499 E CA 1.118 57.520 56.400 0.003 0.000 0.814 499 E CB -0.525 29.279 29.700 0.174 0.000 0.752 499 E HN 0.206 nan 8.360 nan 0.000 0.466 500 A N 0.797 123.270 122.820 -0.579 0.000 1.898 500 A HA -0.137 4.184 4.320 0.001 0.000 0.216 500 A C 2.476 179.831 177.584 -0.382 0.000 1.181 500 A CA 1.073 52.538 52.037 -0.953 0.000 0.620 500 A CB -0.678 17.354 19.000 -1.613 0.000 0.819 500 A HN 0.124 nan 8.150 nan 0.000 0.442 501 V N 0.355 120.105 119.914 -0.275 0.000 2.324 501 V HA -0.319 3.802 4.120 0.001 0.000 0.250 501 V C 2.703 178.765 176.094 -0.054 0.000 1.060 501 V CA 2.135 64.348 62.300 -0.144 0.000 1.042 501 V CB -0.855 30.884 31.823 -0.141 0.000 0.650 501 V HN 0.556 nan 8.190 nan 0.000 0.450 502 Q N -0.307 119.470 119.800 -0.038 0.000 2.181 502 Q HA -0.269 4.072 4.340 0.001 0.000 0.205 502 Q C 2.241 178.276 176.000 0.059 0.000 0.980 502 Q CA 1.629 57.444 55.803 0.020 0.000 0.862 502 Q CB -0.439 28.318 28.738 0.031 0.000 0.905 502 Q HN 0.700 nan 8.270 nan 0.000 0.429 503 Q N -0.167 119.668 119.800 0.057 0.000 2.226 503 Q HA -0.048 4.293 4.340 0.001 0.000 0.204 503 Q C 1.766 177.851 176.000 0.143 0.000 0.975 503 Q CA 0.609 56.462 55.803 0.083 0.000 0.866 503 Q CB 0.100 28.898 28.738 0.100 0.000 0.915 503 Q HN 0.371 nan 8.270 nan 0.000 0.440 504 L N 0.233 121.551 121.223 0.159 0.000 2.591 504 L HA 0.157 4.498 4.340 0.001 0.000 0.228 504 L C 0.405 177.381 176.870 0.177 0.000 1.133 504 L CA -0.111 54.869 54.840 0.234 0.000 0.880 504 L CB 0.240 42.421 42.059 0.203 0.000 1.033 504 L HN 0.104 nan 8.230 nan 0.000 0.450 505 I N 0.978 121.646 120.570 0.163 0.000 2.312 505 I HA 0.235 4.406 4.170 0.001 0.000 0.291 505 I C 0.679 176.870 176.117 0.122 0.000 1.031 505 I CA -0.333 61.024 61.300 0.095 0.000 1.293 505 I CB 1.222 39.275 38.000 0.088 0.000 1.403 505 I HN -0.042 nan 8.210 nan 0.000 0.484 506 A N 7.884 130.701 122.820 -0.005 0.000 2.401 506 A HA 0.414 4.735 4.320 0.001 0.000 0.259 506 A C -0.111 177.639 177.584 0.275 0.000 1.103 506 A CA -0.497 51.612 52.037 0.120 0.000 0.789 506 A CB 0.270 19.192 19.000 -0.129 0.000 1.035 506 A HN 0.552 nan 8.150 nan 0.000 0.491 507 K N 2.089 122.652 120.400 0.271 0.000 2.156 507 K HA 0.334 4.655 4.320 0.001 0.000 0.271 507 K C -0.488 176.158 176.600 0.078 0.000 0.995 507 K CA -0.870 55.535 56.287 0.197 0.000 0.890 507 K CB 1.653 34.215 32.500 0.103 0.000 1.073 507 K HN 0.599 nan 8.250 nan 0.000 0.454 508 L N 2.293 123.466 121.223 -0.083 0.000 2.540 508 L HA -0.034 4.307 4.340 0.001 0.000 0.276 508 L C -0.116 176.609 176.870 -0.243 0.000 1.212 508 L CA 0.912 55.466 54.840 -0.477 0.000 0.893 508 L CB 0.030 41.912 42.059 -0.295 0.000 1.138 508 L HN 0.524 nan 8.230 nan 0.000 0.491 509 D N 4.991 125.229 120.400 -0.271 0.000 2.412 509 D HA 0.161 4.802 4.640 0.001 0.000 0.276 509 D C 0.821 177.058 176.300 -0.104 0.000 1.196 509 D CA -0.377 53.551 54.000 -0.121 0.000 0.905 509 D CB 0.648 41.414 40.800 -0.056 0.000 1.081 509 D HN 0.487 nan 8.370 nan 0.000 0.502 510 M N 1.101 120.647 119.600 -0.089 0.000 2.213 510 M HA -0.109 4.372 4.480 0.001 0.000 0.263 510 M C 1.329 177.603 176.300 -0.042 0.000 1.062 510 M CA 0.843 56.104 55.300 -0.065 0.000 1.105 510 M CB -0.715 31.855 32.600 -0.050 0.000 1.385 510 M HN 0.370 nan 8.290 nan 0.000 0.417 511 N N 0.508 119.185 118.700 -0.037 0.000 2.223 511 N HA -0.152 4.589 4.740 0.001 0.000 0.185 511 N C 1.187 176.681 175.510 -0.027 0.000 1.016 511 N CA 1.086 54.119 53.050 -0.028 0.000 0.863 511 N CB -0.400 38.072 38.487 -0.025 0.000 0.983 511 N HN 0.377 nan 8.380 nan 0.000 0.429 512 N N 0.324 119.007 118.700 -0.028 0.000 2.280 512 N HA 0.149 4.890 4.740 0.001 0.000 0.192 512 N C -0.285 175.219 175.510 -0.009 0.000 1.109 512 N CA -0.170 52.868 53.050 -0.020 0.000 0.855 512 N CB 0.266 38.745 38.487 -0.014 0.000 0.974 512 N HN 0.148 nan 8.380 nan 0.000 0.482 513 A N 0.221 123.032 122.820 -0.015 0.000 2.366 513 A HA 0.329 4.650 4.320 0.001 0.000 0.249 513 A C -0.160 177.423 177.584 -0.002 0.000 1.084 513 A CA -0.191 51.842 52.037 -0.007 0.000 0.794 513 A CB 0.161 19.149 19.000 -0.020 0.000 1.034 513 A HN 0.239 nan 8.150 nan 0.000 0.491 514 N N 1.936 120.640 118.700 0.006 0.000 2.546 514 N HA 0.381 5.122 4.740 0.001 0.000 0.238 514 N C -2.883 172.630 175.510 0.004 0.000 0.984 514 N CA -1.486 51.568 53.050 0.007 0.000 0.935 514 N CB 1.065 39.560 38.487 0.013 0.000 1.122 514 N HN 0.293 nan 8.380 nan 0.000 0.510 515 P HA 0.006 nan 4.420 nan 0.000 0.265 515 P C 0.560 177.860 177.300 0.000 0.000 1.187 515 P CA 0.072 63.171 63.100 -0.002 0.000 0.766 515 P CB 0.456 32.153 31.700 -0.004 0.000 0.820 516 M N -0.964 118.636 119.600 -0.001 0.000 2.856 516 M HA -0.247 4.234 4.480 0.001 0.000 0.189 516 M C 0.268 176.569 176.300 0.002 0.000 0.612 516 M CA 1.434 56.734 55.300 0.000 0.000 0.673 516 M CB -2.358 30.241 32.600 0.000 0.000 2.440 516 M HN 0.503 nan 8.290 nan 0.000 0.437 517 D N -0.379 120.024 120.400 0.005 0.000 3.001 517 D HA 0.276 4.917 4.640 0.001 0.000 0.183 517 D C 0.094 176.402 176.300 0.013 0.000 1.502 517 D CA 1.593 55.598 54.000 0.009 0.000 1.490 517 D CB 0.769 41.575 40.800 0.011 0.000 1.274 517 D HN 0.585 nan 8.370 nan 0.000 0.269 518 C N 0.743 120.054 119.300 0.018 0.000 3.170 518 C HA 0.779 5.240 4.460 0.001 0.000 0.319 518 C C -0.025 174.983 174.990 0.031 0.000 1.260 518 C CA -1.291 57.745 59.018 0.030 0.000 1.374 518 C CB 0.273 28.039 27.740 0.044 0.000 1.739 518 C HN 0.358 nan 8.230 nan 0.000 0.479 519 L N 1.793 123.041 121.223 0.043 0.000 2.488 519 L HA 0.768 5.109 4.340 0.001 0.000 0.249 519 L C 0.690 177.597 176.870 0.061 0.000 1.151 519 L CA -0.011 54.845 54.840 0.027 0.000 0.806 519 L CB 1.059 43.135 42.059 0.028 0.000 1.261 519 L HN 1.092 nan 8.230 nan 0.000 0.484 520 A N 0.157 122.974 122.820 -0.005 0.000 2.486 520 A HA 0.699 5.020 4.320 0.001 0.000 0.300 520 A C -1.896 175.629 177.584 -0.098 0.000 1.048 520 A CA -0.350 51.715 52.037 0.047 0.000 0.696 520 A CB 1.151 20.172 19.000 0.035 0.000 1.278 520 A HN 0.470 nan 8.150 nan 0.000 0.405 521 Y N 0.138 120.524 120.300 0.142 0.000 2.446 521 Y HA 0.692 5.243 4.550 0.001 0.000 0.345 521 Y C 0.351 176.334 175.900 0.139 0.000 0.984 521 Y CA -0.398 57.794 58.100 0.153 0.000 1.058 521 Y CB 2.175 40.762 38.460 0.211 0.000 1.220 521 Y HN 0.790 nan 8.280 nan 0.000 0.455 522 R N 2.870 123.515 120.500 0.243 0.000 2.338 522 R HA 0.551 4.892 4.340 0.001 0.000 0.317 522 R C -2.244 174.230 176.300 0.288 0.000 0.968 522 R CA -0.427 55.792 56.100 0.199 0.000 0.849 522 R CB 0.437 30.802 30.300 0.108 0.000 1.128 522 R HN 0.556 nan 8.270 nan 0.000 0.448 523 F N 4.479 124.478 119.950 0.081 0.000 2.659 523 F HA 0.410 4.938 4.527 0.001 0.000 0.342 523 F C -1.388 174.466 175.800 0.090 0.000 1.168 523 F CA -0.928 57.096 58.000 0.039 0.000 1.003 523 F CB 1.256 40.223 39.000 -0.055 0.000 1.267 523 F HN 0.559 nan 8.300 nan 0.000 0.463 524 D N 6.508 126.706 120.400 -0.338 0.000 2.175 524 D HA 0.485 5.126 4.640 0.001 0.000 0.248 524 D C -0.269 175.696 176.300 -0.558 0.000 1.047 524 D CA 0.172 53.993 54.000 -0.298 0.000 0.883 524 D CB 2.395 43.106 40.800 -0.149 0.000 1.180 524 D HN 0.419 nan 8.370 nan 0.000 0.438 525 I N 0.987 121.345 120.570 -0.354 0.000 2.509 525 I HA 0.265 4.436 4.170 0.001 0.000 0.293 525 I C -0.530 175.498 176.117 -0.149 0.000 1.020 525 I CA -0.954 60.150 61.300 -0.327 0.000 1.088 525 I CB 2.204 40.051 38.000 -0.256 0.000 1.267 525 I HN -0.063 nan 8.210 nan 0.000 0.430 526 V N 6.807 126.655 119.914 -0.109 0.000 2.378 526 V HA 0.444 4.565 4.120 0.001 0.000 0.288 526 V C 0.064 176.153 176.094 -0.008 0.000 1.016 526 V CA -0.546 61.722 62.300 -0.053 0.000 0.840 526 V CB 1.240 33.029 31.823 -0.057 0.000 0.994 526 V HN 0.479 nan 8.190 nan 0.000 0.431 527 L N 3.774 125.003 121.223 0.010 0.000 2.387 527 L HA 0.604 4.945 4.340 0.001 0.000 0.266 527 L C 0.768 177.667 176.870 0.050 0.000 1.059 527 L CA -0.994 53.870 54.840 0.040 0.000 0.801 527 L CB 0.989 43.074 42.059 0.044 0.000 1.223 527 L HN 0.535 nan 8.230 nan 0.000 0.456 528 R N 0.501 121.045 120.500 0.072 0.000 2.566 528 R HA 0.050 4.391 4.340 0.001 0.000 0.273 528 R C 0.325 176.728 176.300 0.170 0.000 0.981 528 R CA 0.066 56.227 56.100 0.102 0.000 1.091 528 R CB -0.036 30.343 30.300 0.132 0.000 0.924 528 R HN 0.816 nan 8.270 nan 0.000 0.411 529 G N 1.823 110.652 108.800 0.048 0.000 2.398 529 G HA2 -0.022 3.939 3.960 0.001 0.000 0.246 529 G HA3 -0.022 3.939 3.960 0.001 0.000 0.246 529 G C -0.599 174.482 174.900 0.302 0.000 1.289 529 G CA -0.343 44.780 45.100 0.039 0.000 0.869 529 G HN 0.561 nan 8.290 nan 0.000 0.543 530 Q N 0.839 120.838 119.800 0.331 0.000 2.307 530 Q HA 0.498 4.839 4.340 0.001 0.000 0.262 530 Q C 0.224 176.178 176.000 -0.077 0.000 0.961 530 Q CA -0.832 54.933 55.803 -0.063 0.000 0.882 530 Q CB 0.938 29.653 28.738 -0.039 0.000 1.264 530 Q HN 0.767 nan 8.270 nan 0.000 0.446 531 R N 0.274 120.629 120.500 -0.241 0.000 2.867 531 R HA 0.748 5.089 4.340 0.001 0.000 0.268 531 R C -1.091 175.035 176.300 -0.290 0.000 1.014 531 R CA -0.861 55.081 56.100 -0.264 0.000 0.946 531 R CB 0.781 30.954 30.300 -0.212 0.000 1.208 531 R HN 0.361 nan 8.270 nan 0.000 0.477 532 K N 0.542 120.790 120.400 -0.253 0.000 2.202 532 K HA 0.258 4.579 4.320 0.001 0.000 0.264 532 K C 0.260 176.701 176.600 -0.266 0.000 1.010 532 K CA -0.025 56.132 56.287 -0.216 0.000 0.940 532 K CB 0.273 32.676 32.500 -0.161 0.000 0.983 532 K HN 0.778 nan 8.250 nan 0.000 0.475 533 T N -0.157 114.269 114.554 -0.213 0.000 2.918 533 T HA 0.471 4.822 4.350 0.001 0.000 0.302 533 T C 0.023 174.624 174.700 -0.166 0.000 1.045 533 T CA 0.093 62.069 62.100 -0.207 0.000 1.114 533 T CB 0.072 68.875 68.868 -0.108 0.000 0.965 533 T HN 1.079 nan 8.240 nan 0.000 0.540 534 H N -0.732 118.313 119.070 -0.042 0.000 2.974 534 H HA 0.448 5.005 4.556 0.001 0.000 0.366 534 H C -0.390 174.971 175.328 0.056 0.000 1.155 534 H CA -2.639 53.346 56.048 -0.105 0.000 1.186 534 H CB -0.224 29.489 29.762 -0.081 0.000 1.799 534 H HN 0.563 nan 8.280 nan 0.000 0.541 535 F N -0.615 119.432 119.950 0.161 0.000 3.056 535 F HA -0.270 4.257 4.527 0.001 0.000 0.266 535 F C 0.645 176.492 175.800 0.079 0.000 0.957 535 F CA 1.323 59.367 58.000 0.072 0.000 0.894 535 F CB -1.518 37.486 39.000 0.007 0.000 0.832 535 F HN 0.696 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.306 120.200 0.177 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.474 56.400 0.124 0.000 0.976 536 E CB 0.000 29.743 29.700 0.072 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440