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 3pcj_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.000 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 -0.100 122.720 122.820 -0.001 0.000 2.386 302 A HA 0.622 4.943 4.320 0.003 0.000 0.248 302 A C 0.207 177.796 177.584 0.008 0.000 1.082 302 A CA 0.802 52.841 52.037 0.005 0.000 0.789 302 A CB -0.131 18.871 19.000 0.003 0.000 1.025 302 A HN 0.865 nan 8.150 nan 0.000 0.490 303 Q N 0.273 120.081 119.800 0.013 0.000 2.423 303 Q HA 0.521 4.862 4.340 0.003 0.000 0.278 303 Q C -0.873 175.137 176.000 0.017 0.000 1.097 303 Q CA -0.240 55.569 55.803 0.010 0.000 0.809 303 Q CB 1.173 29.913 28.738 0.002 0.000 1.391 303 Q HN 0.899 nan 8.270 nan 0.000 0.428 304 D N 0.681 121.089 120.400 0.014 0.000 2.455 304 D HA 0.146 4.788 4.640 0.003 0.000 0.234 304 D C 0.309 176.605 176.300 -0.006 0.000 1.224 304 D CA 0.414 54.423 54.000 0.016 0.000 0.999 304 D CB 0.102 40.912 40.800 0.016 0.000 1.072 304 D HN 0.616 nan 8.370 nan 0.000 0.514 305 N N 0.495 119.187 118.700 -0.013 0.000 2.159 305 N HA 0.114 4.856 4.740 0.003 0.000 0.217 305 N C -0.595 174.860 175.510 -0.091 0.000 1.223 305 N CA -0.501 52.520 53.050 -0.047 0.000 0.896 305 N CB 0.855 39.318 38.487 -0.040 0.000 1.064 305 N HN 0.006 nan 8.380 nan 0.000 0.518 306 S N -0.101 115.540 115.700 -0.097 0.000 2.599 306 S HA 0.625 5.097 4.470 0.003 0.000 0.294 306 S C -0.981 173.476 174.600 -0.238 0.000 1.094 306 S CA -0.818 57.241 58.200 -0.235 0.000 0.931 306 S CB 1.864 64.867 63.200 -0.328 0.000 1.093 306 S HN 0.055 nan 8.310 nan 0.000 0.488 307 R N 0.850 121.119 120.500 -0.384 0.000 2.686 307 R HA 0.552 4.894 4.340 0.003 0.000 0.286 307 R C -1.717 174.315 176.300 -0.447 0.000 0.969 307 R CA -0.463 55.490 56.100 -0.246 0.000 0.898 307 R CB 1.084 31.289 30.300 -0.158 0.000 1.183 307 R HN 0.526 nan 8.270 nan 0.000 0.456 308 F N 0.432 120.397 119.950 0.025 0.000 2.469 308 F HA 0.324 4.852 4.527 0.002 0.000 0.332 308 F C 0.647 176.471 175.800 0.040 0.000 1.103 308 F CA -1.068 56.958 58.000 0.044 0.000 0.979 308 F CB 1.559 40.581 39.000 0.037 0.000 1.137 308 F HN 0.020 nan 8.300 nan 0.000 0.463 309 V N 4.939 124.963 119.914 0.184 0.000 2.644 309 V HA -0.105 4.016 4.120 0.003 0.000 0.305 309 V C 0.583 176.738 176.094 0.101 0.000 1.053 309 V CA -0.171 62.185 62.300 0.094 0.000 1.186 309 V CB -0.404 31.422 31.823 0.005 0.000 0.895 309 V HN 0.332 nan 8.190 nan 0.000 0.490 310 I N 5.481 126.095 120.570 0.074 0.000 2.710 310 I HA 0.076 4.248 4.170 0.003 0.000 0.286 310 I C 1.139 177.297 176.117 0.068 0.000 1.181 310 I CA 0.328 61.671 61.300 0.071 0.000 1.430 310 I CB -0.371 37.663 38.000 0.056 0.000 1.367 310 I HN 0.631 nan 8.210 nan 0.000 0.577 311 R N 3.379 123.927 120.500 0.079 0.000 2.623 311 R HA -0.001 4.341 4.340 0.003 0.000 0.271 311 R C -0.114 176.266 176.300 0.133 0.000 1.043 311 R CA -0.247 55.923 56.100 0.117 0.000 1.083 311 R CB 0.310 30.660 30.300 0.083 0.000 0.974 311 R HN 0.465 nan 8.270 nan 0.000 0.436 312 D N 2.209 122.725 120.400 0.195 0.000 2.456 312 D HA 0.072 4.714 4.640 0.003 0.000 0.219 312 D C 0.416 176.900 176.300 0.306 0.000 1.126 312 D CA -0.178 53.932 54.000 0.185 0.000 0.890 312 D CB 0.562 41.422 40.800 0.100 0.000 1.025 312 D HN 0.322 nan 8.370 nan 0.000 0.511 313 R N 2.303 122.932 120.500 0.215 0.000 2.339 313 R HA 0.088 4.430 4.340 0.003 0.000 0.199 313 R C 0.856 177.270 176.300 0.190 0.000 1.018 313 R CA 0.247 56.470 56.100 0.205 0.000 1.036 313 R CB 0.277 30.648 30.300 0.119 0.000 0.899 313 R HN 0.324 nan 8.270 nan 0.000 0.473 314 N N -0.832 117.986 118.700 0.196 0.000 2.282 314 N HA -0.079 4.663 4.740 0.003 0.000 0.185 314 N C 0.724 176.357 175.510 0.206 0.000 1.099 314 N CA 0.343 53.491 53.050 0.164 0.000 0.878 314 N CB 0.302 38.868 38.487 0.133 0.000 0.993 314 N HN 0.391 nan 8.380 nan 0.000 0.481 315 W N 1.620 122.936 121.300 0.027 0.000 2.574 315 W HA 0.065 4.725 4.660 0.001 0.000 0.282 315 W C 0.391 176.858 176.519 -0.087 0.000 1.197 315 W CA 0.556 57.869 57.345 -0.053 0.000 1.376 315 W CB -0.127 29.270 29.460 -0.106 0.000 1.091 315 W HN -0.039 nan 8.180 nan 0.000 0.569 316 H N 1.688 120.850 119.070 0.152 0.000 2.671 316 H HA 0.099 4.657 4.556 0.003 0.000 0.372 316 H C -1.747 173.580 175.328 -0.000 0.000 1.227 316 H CA -0.622 55.454 56.048 0.047 0.000 1.426 316 H CB 0.043 29.869 29.762 0.106 0.000 1.480 316 H HN -0.141 nan 8.280 nan 0.000 0.611 317 P HA 0.020 nan 4.420 nan 0.000 0.272 317 P C 0.036 177.396 177.300 0.100 0.000 1.223 317 P CA -0.231 62.914 63.100 0.074 0.000 0.784 317 P CB 1.140 32.886 31.700 0.077 0.000 0.923 318 K N 1.020 121.466 120.400 0.077 0.000 2.107 318 K HA 0.326 4.647 4.320 0.003 0.000 0.251 318 K C 1.498 178.140 176.600 0.070 0.000 1.012 318 K CA -0.404 55.925 56.287 0.071 0.000 0.920 318 K CB 0.620 33.154 32.500 0.057 0.000 1.033 318 K HN 0.418 nan 8.250 nan 0.000 0.478 319 A N 1.341 124.193 122.820 0.054 0.000 1.877 319 A HA -0.120 4.202 4.320 0.003 0.000 0.216 319 A C 0.843 178.449 177.584 0.036 0.000 1.186 319 A CA 1.153 53.216 52.037 0.043 0.000 0.620 319 A CB -0.207 18.810 19.000 0.027 0.000 0.822 319 A HN 0.435 nan 8.150 nan 0.000 0.443 320 L N 1.755 122.997 121.223 0.032 0.000 2.259 320 L HA 0.477 4.819 4.340 0.003 0.000 0.288 320 L C -0.173 176.722 176.870 0.042 0.000 1.051 320 L CA 0.659 55.513 54.840 0.024 0.000 0.824 320 L CB 0.866 42.934 42.059 0.015 0.000 1.206 320 L HN 0.241 nan 8.230 nan 0.000 0.429 321 T N 2.582 117.170 114.554 0.057 0.000 3.133 321 T HA 0.399 4.751 4.350 0.003 0.000 0.368 321 T C -2.030 172.725 174.700 0.092 0.000 1.190 321 T CA -1.446 60.706 62.100 0.086 0.000 1.282 321 T CB 0.948 69.894 68.868 0.130 0.000 1.042 321 T HN 0.370 nan 8.240 nan 0.000 0.536 322 P HA -0.136 nan 4.420 nan 0.000 0.217 322 P C 1.027 178.364 177.300 0.062 0.000 1.148 322 P CA 1.136 64.261 63.100 0.040 0.000 0.834 322 P CB 0.129 31.842 31.700 0.022 0.000 0.783 323 D N -2.619 117.834 120.400 0.088 0.000 2.264 323 D HA -0.134 4.507 4.640 0.003 0.000 0.208 323 D C 0.483 176.890 176.300 0.178 0.000 0.966 323 D CA 0.871 54.928 54.000 0.095 0.000 0.864 323 D CB -0.531 40.315 40.800 0.077 0.000 0.933 323 D HN 0.223 nan 8.370 nan 0.000 0.499 324 Y N 2.261 122.602 120.300 0.068 0.000 2.676 324 Y HA 0.195 4.747 4.550 0.003 0.000 0.338 324 Y C 1.048 177.002 175.900 0.090 0.000 1.057 324 Y CA -1.195 56.986 58.100 0.137 0.000 1.314 324 Y CB -0.209 38.345 38.460 0.157 0.000 1.164 324 Y HN -0.259 nan 8.280 nan 0.000 0.509 325 K N 1.559 122.033 120.400 0.123 0.000 2.052 325 K HA -0.220 4.102 4.320 0.003 0.000 0.215 325 K C 1.666 178.184 176.600 -0.136 0.000 1.053 325 K CA 2.603 58.877 56.287 -0.022 0.000 0.934 325 K CB -0.210 32.280 32.500 -0.017 0.000 0.717 325 K HN 0.572 nan 8.250 nan 0.000 0.450 326 T N 0.903 115.316 114.554 -0.235 0.000 2.737 326 T HA -0.193 4.158 4.350 0.003 0.000 0.269 326 T C 2.074 176.576 174.700 -0.330 0.000 1.040 326 T CA 1.758 63.694 62.100 -0.272 0.000 1.142 326 T CB -0.437 68.294 68.868 -0.228 0.000 0.861 326 T HN 0.449 nan 8.240 nan 0.000 0.456 327 S N 1.183 116.584 115.700 -0.498 0.000 2.442 327 S HA -0.052 4.419 4.470 0.003 0.000 0.236 327 S C 1.978 176.496 174.600 -0.137 0.000 1.007 327 S CA 0.544 58.568 58.200 -0.293 0.000 0.965 327 S CB -0.848 62.201 63.200 -0.251 0.000 0.773 327 S HN 0.535 nan 8.310 nan 0.000 0.504 328 I N 1.953 122.454 120.570 -0.115 0.000 2.099 328 I HA -0.157 4.015 4.170 0.003 0.000 0.239 328 I C 2.930 179.017 176.117 -0.050 0.000 1.066 328 I CA 1.588 62.851 61.300 -0.061 0.000 1.324 328 I CB -0.528 37.445 38.000 -0.046 0.000 1.037 328 I HN 0.480 nan 8.210 nan 0.000 0.401 329 A N -0.008 122.779 122.820 -0.056 0.000 2.218 329 A HA 0.082 4.404 4.320 0.003 0.000 0.209 329 A C 1.768 179.327 177.584 -0.041 0.000 1.168 329 A CA 0.336 52.348 52.037 -0.042 0.000 0.804 329 A CB -0.219 18.759 19.000 -0.037 0.000 0.834 329 A HN 0.334 nan 8.150 nan 0.000 0.482 330 R N 0.578 121.044 120.500 -0.057 0.000 2.633 330 R HA 0.172 4.513 4.340 0.003 0.000 0.348 330 R C -0.605 175.674 176.300 -0.036 0.000 1.100 330 R CA 0.388 56.459 56.100 -0.047 0.000 1.068 330 R CB 0.350 30.613 30.300 -0.062 0.000 1.351 330 R HN 0.461 nan 8.270 nan 0.000 0.575 331 S N 0.009 115.692 115.700 -0.028 0.000 2.532 331 S HA 0.576 5.047 4.470 0.003 0.000 0.299 331 S C -2.619 171.976 174.600 -0.007 0.000 1.105 331 S CA -1.728 56.464 58.200 -0.014 0.000 1.018 331 S CB 2.274 65.466 63.200 -0.012 0.000 1.021 331 S HN -0.129 nan 8.310 nan 0.000 0.483 332 P HA 0.395 nan 4.420 nan 0.000 0.272 332 P C 0.339 177.641 177.300 0.003 0.000 1.223 332 P CA -0.652 62.449 63.100 0.001 0.000 0.784 332 P CB 0.531 32.234 31.700 0.004 0.000 0.923 333 R N -0.035 120.466 120.500 0.003 0.000 2.279 333 R HA 0.152 4.494 4.340 0.003 0.000 0.195 333 R C 0.434 176.738 176.300 0.006 0.000 0.905 333 R CA 0.399 56.502 56.100 0.004 0.000 1.044 333 R CB 0.128 30.429 30.300 0.002 0.000 1.056 333 R HN 0.552 nan 8.270 nan 0.000 0.535 334 Q N 0.488 120.291 119.800 0.006 0.000 2.260 334 Q HA 0.438 4.780 4.340 0.003 0.000 0.242 334 Q C -0.326 175.680 176.000 0.010 0.000 0.932 334 Q CA -0.354 55.454 55.803 0.008 0.000 0.891 334 Q CB 1.458 30.200 28.738 0.007 0.000 1.222 334 Q HN 0.075 nan 8.270 nan 0.000 0.453 335 A N 2.243 125.070 122.820 0.012 0.000 2.445 335 A HA 0.257 4.578 4.320 0.003 0.000 0.242 335 A C 0.113 177.706 177.584 0.014 0.000 1.075 335 A CA -0.336 51.710 52.037 0.014 0.000 0.777 335 A CB 0.067 19.076 19.000 0.016 0.000 1.013 335 A HN 0.694 nan 8.150 nan 0.000 0.493 336 L N 1.784 123.016 121.223 0.015 0.000 2.461 336 L HA 0.151 4.493 4.340 0.003 0.000 0.272 336 L C -0.161 176.718 176.870 0.015 0.000 1.197 336 L CA -0.306 54.542 54.840 0.014 0.000 0.836 336 L CB 0.698 42.766 42.059 0.015 0.000 1.105 336 L HN 0.420 nan 8.230 nan 0.000 0.477 337 V N 2.440 122.363 119.914 0.014 0.000 2.383 337 V HA 0.130 4.251 4.120 0.003 0.000 0.275 337 V C 0.364 176.468 176.094 0.017 0.000 1.036 337 V CA -0.347 61.962 62.300 0.015 0.000 0.889 337 V CB 1.361 33.192 31.823 0.013 0.000 0.985 337 V HN 0.784 nan 8.190 nan 0.000 0.459 338 S N 6.613 122.325 115.700 0.019 0.000 2.531 338 S HA 0.591 5.063 4.470 0.003 0.000 0.279 338 S C -0.103 174.510 174.600 0.022 0.000 1.305 338 S CA -0.242 57.971 58.200 0.023 0.000 1.058 338 S CB 0.303 63.518 63.200 0.025 0.000 0.899 338 S HN 0.688 nan 8.310 nan 0.000 0.493 339 I N 0.477 121.061 120.570 0.025 0.000 2.828 339 I HA 0.702 4.874 4.170 0.003 0.000 0.302 339 I C -2.623 173.513 176.117 0.031 0.000 1.101 339 I CA -2.665 58.650 61.300 0.025 0.000 1.031 339 I CB 1.638 39.651 38.000 0.021 0.000 1.231 339 I HN 0.336 nan 8.210 nan 0.000 0.427 340 P HA 0.278 nan 4.420 nan 0.000 0.274 340 P C -1.154 176.170 177.300 0.040 0.000 1.231 340 P CA -0.225 62.896 63.100 0.036 0.000 0.790 340 P CB 0.764 32.483 31.700 0.032 0.000 0.951 341 Q N 0.515 120.345 119.800 0.050 0.000 2.352 341 Q HA 0.401 4.742 4.340 0.003 0.000 0.260 341 Q C 0.410 176.440 176.000 0.050 0.000 0.976 341 Q CA 0.079 55.920 55.803 0.063 0.000 0.881 341 Q CB 0.715 29.509 28.738 0.094 0.000 1.235 341 Q HN 0.666 nan 8.270 nan 0.000 0.419 342 S N 0.995 116.725 115.700 0.050 0.000 2.806 342 S HA 0.364 4.835 4.470 0.003 0.000 0.306 342 S C 0.559 175.187 174.600 0.046 0.000 1.167 342 S CA -0.886 57.337 58.200 0.039 0.000 0.847 342 S CB 0.471 63.689 63.200 0.029 0.000 1.216 342 S HN 0.751 nan 8.310 nan 0.000 0.532 343 I N 1.386 121.977 120.570 0.035 0.000 2.335 343 I HA -0.155 4.017 4.170 0.003 0.000 0.251 343 I C 2.139 178.276 176.117 0.033 0.000 1.129 343 I CA 1.608 62.930 61.300 0.036 0.000 1.402 343 I CB -0.355 37.659 38.000 0.023 0.000 1.069 343 I HN 0.744 nan 8.210 nan 0.000 0.424 344 S N 0.481 116.197 115.700 0.026 0.000 2.370 344 S HA -0.209 4.263 4.470 0.003 0.000 0.226 344 S C 1.672 176.283 174.600 0.019 0.000 1.033 344 S CA 1.833 60.044 58.200 0.019 0.000 1.011 344 S CB -0.178 63.032 63.200 0.015 0.000 0.852 344 S HN 0.532 nan 8.310 nan 0.000 0.457 345 E N 0.034 120.252 120.200 0.029 0.000 2.340 345 E HA 0.036 4.388 4.350 0.003 0.000 0.194 345 E C 2.092 178.713 176.600 0.035 0.000 0.996 345 E CA 0.964 57.378 56.400 0.023 0.000 0.869 345 E CB -0.237 29.483 29.700 0.033 0.000 0.835 345 E HN 0.618 nan 8.360 nan 0.000 0.493 346 T N -1.775 112.840 114.554 0.101 0.000 3.129 346 T HA 0.051 4.402 4.350 0.003 0.000 0.251 346 T C 0.957 175.769 174.700 0.188 0.000 1.117 346 T CA 0.396 62.635 62.100 0.231 0.000 1.034 346 T CB -0.386 68.642 68.868 0.268 0.000 0.968 346 T HN 0.143 nan 8.240 nan 0.000 0.526 347 T N -1.700 112.900 114.554 0.078 0.000 2.949 347 T HA 0.785 5.136 4.350 0.003 0.000 0.287 347 T C 0.048 174.749 174.700 0.001 0.000 1.034 347 T CA -0.407 61.721 62.100 0.046 0.000 1.018 347 T CB 1.856 70.742 68.868 0.030 0.000 1.135 347 T HN 0.564 nan 8.240 nan 0.000 0.532 348 G N 0.540 109.332 108.800 -0.012 0.000 2.523 348 G HA2 0.616 4.578 3.960 0.003 0.000 0.291 348 G HA3 0.616 4.578 3.960 0.003 0.000 0.291 348 G C -3.150 171.703 174.900 -0.078 0.000 1.450 348 G CA -1.122 43.959 45.100 -0.032 0.000 0.790 348 G HN 0.798 nan 8.290 nan 0.000 0.496 349 P HA 0.218 nan 4.420 nan 0.000 0.271 349 P C -1.016 175.996 177.300 -0.479 0.000 1.218 349 P CA -0.436 62.442 63.100 -0.369 0.000 0.780 349 P CB 1.210 32.594 31.700 -0.527 0.000 0.901 350 N N 1.873 120.278 118.700 -0.493 0.000 2.424 350 N HA 0.174 4.915 4.740 0.003 0.000 0.271 350 N C -0.563 174.646 175.510 -0.501 0.000 0.985 350 N CA -0.411 52.435 53.050 -0.339 0.000 0.921 350 N CB 0.450 38.841 38.487 -0.160 0.000 1.149 350 N HN 0.160 nan 8.380 nan 0.000 0.492 351 F N 1.440 121.411 119.950 0.035 0.000 2.645 351 F HA 0.231 4.759 4.527 0.003 0.000 0.300 351 F C 2.125 177.974 175.800 0.081 0.000 1.115 351 F CA -0.249 57.791 58.000 0.065 0.000 1.355 351 F CB 0.150 39.233 39.000 0.138 0.000 1.026 351 F HN 0.437 nan 8.300 nan 0.000 0.536 352 S N -0.532 115.181 115.700 0.021 0.000 2.387 352 S HA -0.246 4.226 4.470 0.003 0.000 0.230 352 S C 1.371 175.855 174.600 -0.193 0.000 1.035 352 S CA 1.673 59.794 58.200 -0.131 0.000 1.014 352 S CB -0.459 62.510 63.200 -0.385 0.000 0.836 352 S HN 0.579 nan 8.310 nan 0.000 0.466 353 H N -0.653 118.494 119.070 0.128 0.000 2.551 353 H HA 0.355 4.912 4.556 0.003 0.000 0.271 353 H C 0.106 175.465 175.328 0.051 0.000 0.984 353 H CA -0.581 55.517 56.048 0.085 0.000 1.164 353 H CB 0.085 29.869 29.762 0.038 0.000 1.437 353 H HN 0.162 nan 8.280 nan 0.000 0.550 354 L N 1.523 122.797 121.223 0.085 0.000 2.461 354 L HA 0.204 4.545 4.340 0.003 0.000 0.272 354 L C 0.948 177.670 176.870 -0.247 0.000 1.197 354 L CA 0.119 54.867 54.840 -0.154 0.000 0.836 354 L CB 0.581 42.447 42.059 -0.321 0.000 1.105 354 L HN 0.211 nan 8.230 nan 0.000 0.477 355 G N 4.606 113.281 108.800 -0.208 0.000 2.530 355 G HA2 0.326 4.287 3.960 0.003 0.000 0.313 355 G HA3 0.326 4.287 3.960 0.003 0.000 0.313 355 G C -0.677 174.135 174.900 -0.147 0.000 0.971 355 G CA -0.393 44.654 45.100 -0.089 0.000 1.237 355 G HN 0.413 nan 8.290 nan 0.000 0.446 356 F N 1.727 121.699 119.950 0.036 0.000 2.412 356 F HA 0.461 4.990 4.527 0.003 0.000 0.348 356 F C 1.310 177.120 175.800 0.017 0.000 1.102 356 F CA -0.269 57.749 58.000 0.029 0.000 1.196 356 F CB 1.444 40.458 39.000 0.023 0.000 1.144 356 F HN 0.481 nan 8.300 nan 0.000 0.541 357 G N 0.890 109.811 108.800 0.202 0.000 2.572 357 G HA2 0.397 4.358 3.960 0.003 0.000 0.261 357 G HA3 0.397 4.358 3.960 0.003 0.000 0.261 357 G C 0.766 175.722 174.900 0.092 0.000 1.197 357 G CA -0.199 44.963 45.100 0.102 0.000 0.870 357 G HN 0.905 nan 8.290 nan 0.000 0.548 358 A N 0.176 122.971 122.820 -0.043 0.000 1.978 358 A HA -0.076 4.245 4.320 0.003 0.000 0.220 358 A C 1.469 179.031 177.584 -0.037 0.000 1.170 358 A CA 1.344 53.293 52.037 -0.147 0.000 0.636 358 A CB -0.325 18.422 19.000 -0.421 0.000 0.810 358 A HN 0.626 nan 8.150 nan 0.000 0.448 359 H N -0.991 118.207 119.070 0.214 0.000 2.467 359 H HA 0.189 4.746 4.556 0.003 0.000 0.275 359 H C 0.074 175.546 175.328 0.240 0.000 1.131 359 H CA -0.332 55.842 56.048 0.210 0.000 0.989 359 H CB 0.024 29.848 29.762 0.104 0.000 1.696 359 H HN 0.387 nan 8.280 nan 0.000 0.574 360 D N 0.109 120.759 120.400 0.417 0.000 2.218 360 D HA -0.122 4.520 4.640 0.003 0.000 0.204 360 D C 1.796 178.345 176.300 0.415 0.000 0.976 360 D CA 1.203 55.418 54.000 0.359 0.000 0.853 360 D CB 0.045 41.059 40.800 0.357 0.000 0.939 360 D HN 0.767 nan 8.370 nan 0.000 0.481 361 H N -2.761 116.458 119.070 0.247 0.000 2.586 361 H HA 0.251 4.808 4.556 0.003 0.000 0.273 361 H C -0.250 175.275 175.328 0.328 0.000 0.997 361 H CA -0.403 55.840 56.048 0.326 0.000 1.177 361 H CB 0.399 30.205 29.762 0.073 0.000 1.471 361 H HN -0.215 nan 8.280 nan 0.000 0.538 362 D N 1.225 121.498 120.400 -0.212 0.000 2.477 362 D HA 0.085 4.727 4.640 0.003 0.000 0.239 362 D C 0.527 176.833 176.300 0.009 0.000 1.102 362 D CA -0.553 53.338 54.000 -0.182 0.000 0.901 362 D CB 0.911 41.524 40.800 -0.311 0.000 1.026 362 D HN 0.233 nan 8.370 nan 0.000 0.515 363 L N 2.947 124.212 121.223 0.071 0.000 2.450 363 L HA -0.083 4.259 4.340 0.003 0.000 0.224 363 L C 2.008 178.965 176.870 0.145 0.000 1.149 363 L CA 0.607 55.492 54.840 0.076 0.000 0.816 363 L CB -0.269 41.839 42.059 0.082 0.000 0.932 363 L HN 0.425 nan 8.230 nan 0.000 0.449 364 L N -1.397 119.896 121.223 0.116 0.000 2.217 364 L HA -0.064 4.278 4.340 0.003 0.000 0.211 364 L C 1.896 178.799 176.870 0.055 0.000 1.107 364 L CA 1.673 56.577 54.840 0.106 0.000 0.783 364 L CB -0.286 41.806 42.059 0.055 0.000 0.919 364 L HN 0.223 nan 8.230 nan 0.000 0.442 365 L N -1.292 119.920 121.223 -0.018 0.000 2.717 365 L HA 0.137 4.479 4.340 0.003 0.000 0.239 365 L C 1.591 178.473 176.870 0.019 0.000 1.086 365 L CA 0.147 54.940 54.840 -0.079 0.000 0.897 365 L CB -0.316 41.511 42.059 -0.385 0.000 1.214 365 L HN 0.254 nan 8.230 nan 0.000 0.508 366 N N 0.615 119.366 118.700 0.085 0.000 2.550 366 N HA -0.130 4.611 4.740 0.003 0.000 0.186 366 N C 0.292 175.896 175.510 0.157 0.000 1.110 366 N CA 0.559 53.697 53.050 0.146 0.000 0.912 366 N CB -0.102 38.483 38.487 0.163 0.000 0.968 366 N HN 0.248 nan 8.380 nan 0.000 0.448 372 L N 1.625 122.881 121.223 0.054 0.000 2.331 372 L HA 0.705 5.047 4.340 0.003 0.000 0.275 372 L C -1.836 175.071 176.870 0.063 0.000 1.022 372 L CA -2.208 52.666 54.840 0.056 0.000 0.812 372 L CB 1.511 43.587 42.059 0.029 0.000 1.257 372 L HN 0.370 nan 8.230 nan 0.000 0.435 373 P HA 0.263 nan 4.420 nan 0.000 0.274 373 P C -0.624 176.653 177.300 -0.039 0.000 1.231 373 P CA -0.180 62.944 63.100 0.041 0.000 0.790 373 P CB 0.735 32.485 31.700 0.083 0.000 0.951 374 I N 0.963 121.487 120.570 -0.077 0.000 2.396 374 I HA 0.627 4.798 4.170 0.003 0.000 0.292 374 I C 1.014 177.040 176.117 -0.151 0.000 0.999 374 I CA 0.589 61.836 61.300 -0.087 0.000 1.310 374 I CB 0.847 38.808 38.000 -0.065 0.000 1.404 374 I HN 0.647 nan 8.210 nan 0.000 0.496 375 G N 4.459 113.181 108.800 -0.130 0.000 2.369 375 G HA2 0.005 3.967 3.960 0.003 0.000 0.307 375 G HA3 0.005 3.967 3.960 0.003 0.000 0.307 375 G C -1.394 173.435 174.900 -0.117 0.000 1.327 375 G CA -0.999 44.007 45.100 -0.157 0.000 0.963 375 G HN 0.534 nan 8.290 nan 0.000 0.590 376 E N 0.806 120.933 120.200 -0.121 0.000 2.220 376 E HA 0.272 4.624 4.350 0.003 0.000 0.272 376 E C 0.451 177.020 176.600 -0.052 0.000 1.099 376 E CA -0.046 56.308 56.400 -0.076 0.000 0.907 376 E CB 0.623 30.270 29.700 -0.087 0.000 1.022 376 E HN 0.356 nan 8.360 nan 0.000 0.428 377 R N 3.439 123.928 120.500 -0.018 0.000 2.401 377 R HA 0.274 4.615 4.340 0.003 0.000 0.299 377 R C 0.242 176.577 176.300 0.057 0.000 1.064 377 R CA 0.217 56.326 56.100 0.014 0.000 1.000 377 R CB -0.032 30.277 30.300 0.016 0.000 0.973 377 R HN 0.524 nan 8.270 nan 0.000 0.438 378 I N -1.075 119.551 120.570 0.094 0.000 3.095 378 I HA 0.551 4.723 4.170 0.003 0.000 0.310 378 I C -0.874 175.355 176.117 0.185 0.000 1.196 378 I CA -1.278 60.124 61.300 0.171 0.000 0.985 378 I CB 2.074 40.236 38.000 0.270 0.000 1.250 378 I HN 0.385 nan 8.210 nan 0.000 0.446 379 I N 3.433 124.130 120.570 0.212 0.000 2.406 379 I HA 0.477 4.648 4.170 0.003 0.000 0.290 379 I C -0.911 175.378 176.117 0.288 0.000 0.999 379 I CA -0.970 60.457 61.300 0.212 0.000 1.124 379 I CB 2.105 40.185 38.000 0.134 0.000 1.289 379 I HN 0.316 nan 8.210 nan 0.000 0.441 380 V N 6.283 126.410 119.914 0.354 0.000 2.357 380 V HA 0.800 4.922 4.120 0.003 0.000 0.284 380 V C 0.012 176.320 176.094 0.356 0.000 1.018 380 V CA -0.306 62.248 62.300 0.423 0.000 0.841 380 V CB 1.231 33.368 31.823 0.523 0.000 0.991 380 V HN 0.820 nan 8.190 nan 0.000 0.437 381 A N 3.624 126.532 122.820 0.145 0.000 2.527 381 A HA 1.082 5.403 4.320 0.003 0.000 0.293 381 A C -0.061 177.326 177.584 -0.329 0.000 1.117 381 A CA -0.086 51.818 52.037 -0.221 0.000 0.723 381 A CB 2.262 21.209 19.000 -0.090 0.000 1.313 381 A HN 1.483 nan 8.150 nan 0.000 0.411 382 G N -0.324 108.074 108.800 -0.669 0.000 2.321 382 G HA2 0.528 4.489 3.960 0.003 0.000 0.296 382 G HA3 0.528 4.489 3.960 0.003 0.000 0.296 382 G C -1.649 173.165 174.900 -0.143 0.000 1.287 382 G CA -0.758 44.203 45.100 -0.230 0.000 0.846 382 G HN 0.740 nan 8.290 nan 0.000 0.508 383 R N -0.931 119.541 120.500 -0.048 0.000 2.750 383 R HA 0.678 5.020 4.340 0.003 0.000 0.281 383 R C -1.168 175.102 176.300 -0.050 0.000 0.972 383 R CA -0.663 55.301 56.100 -0.227 0.000 0.912 383 R CB 2.344 32.357 30.300 -0.479 0.000 1.187 383 R HN 0.376 nan 8.270 nan 0.000 0.464 384 V N 4.849 124.738 119.914 -0.042 0.000 2.347 384 V HA 0.358 4.480 4.120 0.003 0.000 0.280 384 V C 0.104 176.165 176.094 -0.054 0.000 1.021 384 V CA -0.566 61.724 62.300 -0.017 0.000 0.847 384 V CB 1.080 32.926 31.823 0.039 0.000 0.990 384 V HN 0.574 nan 8.190 nan 0.000 0.444 385 V N 1.595 121.478 119.914 -0.051 0.000 3.155 385 V HA 0.891 5.012 4.120 0.003 0.000 0.313 385 V C -0.703 175.391 176.094 0.001 0.000 1.162 385 V CA -0.796 61.485 62.300 -0.032 0.000 1.048 385 V CB 2.332 34.124 31.823 -0.051 0.000 1.092 385 V HN 0.768 nan 8.190 nan 0.000 0.447 386 D N 0.009 120.428 120.400 0.032 0.000 2.494 386 D HA 0.311 4.952 4.640 0.003 0.000 0.259 386 D C 0.764 177.063 176.300 -0.001 0.000 1.109 386 D CA -0.519 53.514 54.000 0.055 0.000 1.040 386 D CB 1.271 42.154 40.800 0.138 0.000 1.175 386 D HN 0.605 nan 8.370 nan 0.000 0.584 387 Q N -1.135 118.625 119.800 -0.066 0.000 2.248 387 Q HA -0.187 4.154 4.340 0.003 0.000 0.208 387 Q C 0.950 176.781 176.000 -0.281 0.000 0.984 387 Q CA 1.442 57.114 55.803 -0.218 0.000 0.875 387 Q CB -0.370 28.184 28.738 -0.307 0.000 0.910 387 Q HN 0.530 nan 8.270 nan 0.000 0.433 388 Y N -0.892 119.397 120.300 -0.018 0.000 2.529 388 Y HA 0.150 4.702 4.550 0.003 0.000 0.290 388 Y C 1.590 177.477 175.900 -0.023 0.000 1.177 388 Y CA 0.618 58.705 58.100 -0.022 0.000 1.305 388 Y CB 0.487 38.935 38.460 -0.021 0.000 1.047 388 Y HN 0.207 nan 8.280 nan 0.000 0.522 389 G N 0.437 109.281 108.800 0.074 0.000 2.141 389 G HA2 -0.301 3.661 3.960 0.003 0.000 0.231 389 G HA3 -0.301 3.661 3.960 0.003 0.000 0.231 389 G C 0.262 175.184 174.900 0.036 0.000 0.984 389 G CA -0.004 45.117 45.100 0.034 0.000 0.660 389 G HN 0.321 nan 8.290 nan 0.000 0.525 390 K N 1.206 121.644 120.400 0.064 0.000 2.258 390 K HA 0.487 4.809 4.320 0.003 0.000 0.284 390 K C -2.282 174.332 176.600 0.023 0.000 1.051 390 K CA -1.932 54.382 56.287 0.045 0.000 0.923 390 K CB 1.083 33.623 32.500 0.067 0.000 1.046 390 K HN 0.017 nan 8.250 nan 0.000 0.474 391 P HA -0.061 nan 4.420 nan 0.000 0.267 391 P C -1.074 176.228 177.300 0.004 0.000 1.200 391 P CA -0.303 62.779 63.100 -0.030 0.000 0.772 391 P CB 0.627 32.302 31.700 -0.041 0.000 0.855 392 V N 4.660 124.575 119.914 0.003 0.000 2.266 392 V HA 0.285 4.406 4.120 0.003 0.000 0.271 392 V C -1.987 174.127 176.094 0.034 0.000 1.032 392 V CA -1.750 60.572 62.300 0.036 0.000 0.806 392 V CB 0.966 32.821 31.823 0.054 0.000 1.052 392 V HN 0.559 nan 8.190 nan 0.000 0.449 393 P HA 0.294 nan 4.420 nan 0.000 0.279 393 P C -0.114 177.213 177.300 0.044 0.000 1.252 393 P CA -0.423 62.698 63.100 0.035 0.000 0.811 393 P CB 0.417 32.135 31.700 0.029 0.000 1.035 394 N N -2.362 116.362 118.700 0.041 0.000 2.714 394 N HA -0.154 4.588 4.740 0.003 0.000 0.252 394 N C -0.390 175.176 175.510 0.092 0.000 1.014 394 N CA 0.830 53.908 53.050 0.048 0.000 0.735 394 N CB -1.623 36.881 38.487 0.029 0.000 0.924 394 N HN 0.426 nan 8.380 nan 0.000 0.540 395 T N 0.307 114.921 114.554 0.100 0.000 2.895 395 T HA 0.538 4.890 4.350 0.003 0.000 0.283 395 T C -0.423 174.370 174.700 0.155 0.000 1.014 395 T CA -0.710 61.477 62.100 0.144 0.000 1.037 395 T CB 1.152 70.087 68.868 0.112 0.000 1.006 395 T HN 0.207 nan 8.240 nan 0.000 0.468 396 L N 5.522 126.870 121.223 0.208 0.000 2.281 396 L HA 0.555 4.897 4.340 0.003 0.000 0.285 396 L C -0.976 175.961 176.870 0.111 0.000 1.074 396 L CA -0.023 54.907 54.840 0.151 0.000 0.817 396 L CB 0.514 42.591 42.059 0.030 0.000 1.168 396 L HN 0.359 nan 8.230 nan 0.000 0.434 397 V N 5.029 125.018 119.914 0.125 0.000 2.357 397 V HA 0.520 4.641 4.120 0.003 0.000 0.284 397 V C -0.221 176.000 176.094 0.212 0.000 1.018 397 V CA -0.701 61.692 62.300 0.155 0.000 0.841 397 V CB 1.230 33.116 31.823 0.105 0.000 0.991 397 V HN 0.763 nan 8.190 nan 0.000 0.437 398 E N 4.904 125.167 120.200 0.105 0.000 2.256 398 E HA 0.840 5.191 4.350 0.003 0.000 0.267 398 E C -0.773 175.730 176.600 -0.161 0.000 0.892 398 E CA -0.864 55.570 56.400 0.057 0.000 0.775 398 E CB 2.504 32.257 29.700 0.089 0.000 1.207 398 E HN 0.767 nan 8.360 nan 0.000 0.420 399 M N 0.233 119.660 119.600 -0.289 0.000 2.575 399 M HA 0.772 5.254 4.480 0.003 0.000 0.284 399 M C -1.878 174.391 176.300 -0.052 0.000 1.253 399 M CA -0.720 54.248 55.300 -0.554 0.000 0.861 399 M CB 1.448 33.218 32.600 -1.384 0.000 1.733 399 M HN 0.594 nan 8.290 nan 0.000 0.462 400 W N 0.567 121.712 121.300 -0.259 0.000 3.363 400 W HA 0.801 5.463 4.660 0.004 0.000 0.306 400 W C -1.916 174.630 176.519 0.046 0.000 1.253 400 W CA -0.433 56.851 57.345 -0.101 0.000 1.195 400 W CB 0.727 30.148 29.460 -0.066 0.000 1.366 400 W HN 1.187 nan 8.180 nan 0.000 0.551 401 Q N 1.983 121.875 119.800 0.154 0.000 2.737 401 Q HA 0.814 5.155 4.340 0.003 0.000 0.307 401 Q C -1.212 174.688 176.000 -0.167 0.000 0.905 401 Q CA -1.173 54.624 55.803 -0.011 0.000 0.753 401 Q CB 1.531 30.209 28.738 -0.100 0.000 1.463 401 Q HN 0.933 nan 8.270 nan 0.000 0.455 402 A N 1.018 123.434 122.820 -0.674 0.000 2.249 402 A HA 0.541 4.863 4.320 0.003 0.000 0.281 402 A C -0.153 177.316 177.584 -0.191 0.000 1.127 402 A CA 0.001 51.600 52.037 -0.730 0.000 0.833 402 A CB -0.042 18.438 19.000 -0.868 0.000 1.140 402 A HN 0.841 nan 8.150 nan 0.000 0.502 403 N N -1.141 117.465 118.700 -0.156 0.000 2.418 403 N HA 0.400 5.142 4.740 0.003 0.000 0.283 403 N C 0.860 176.186 175.510 -0.307 0.000 1.267 403 N CA 0.201 53.070 53.050 -0.301 0.000 0.975 403 N CB 0.155 38.548 38.487 -0.155 0.000 1.167 403 N HN 0.615 nan 8.380 nan 0.000 0.581 404 A N -1.258 121.349 122.820 -0.354 0.000 2.024 404 A HA 0.027 4.348 4.320 0.003 0.000 0.220 404 A C 1.767 179.273 177.584 -0.129 0.000 1.164 404 A CA 1.757 53.644 52.037 -0.252 0.000 0.643 404 A CB -1.430 17.425 19.000 -0.242 0.000 0.806 404 A HN 0.826 nan 8.150 nan 0.000 0.451 405 G N -2.548 106.210 108.800 -0.070 0.000 3.088 405 G HA2 0.390 4.352 3.960 0.003 0.000 0.217 405 G HA3 0.390 4.352 3.960 0.003 0.000 0.217 405 G C 1.044 176.050 174.900 0.178 0.000 1.159 405 G CA 0.471 45.592 45.100 0.035 0.000 0.760 405 G HN 1.610 nan 8.290 nan 0.000 0.550 406 G N -0.397 108.474 108.800 0.119 0.000 2.132 406 G HA2 -0.230 3.731 3.960 0.003 0.000 0.234 406 G HA3 -0.230 3.731 3.960 0.003 0.000 0.234 406 G C 0.269 175.413 174.900 0.408 0.000 0.989 406 G CA 0.157 45.401 45.100 0.240 0.000 0.676 406 G HN 0.663 nan 8.290 nan 0.000 0.522 407 R N -0.004 120.642 120.500 0.243 0.000 2.312 407 R HA 0.683 5.025 4.340 0.003 0.000 0.311 407 R C -0.467 175.918 176.300 0.142 0.000 1.004 407 R CA -0.936 55.341 56.100 0.294 0.000 0.902 407 R CB 0.164 30.570 30.300 0.176 0.000 1.073 407 R HN 0.170 nan 8.270 nan 0.000 0.457 408 Y N 2.181 122.597 120.300 0.193 0.000 2.352 408 Y HA 0.380 4.932 4.550 0.002 0.000 0.326 408 Y C 0.835 176.807 175.900 0.119 0.000 1.166 408 Y CA -0.444 57.724 58.100 0.114 0.000 1.182 408 Y CB 1.357 39.843 38.460 0.044 0.000 1.216 408 Y HN 0.397 nan 8.280 nan 0.000 0.474 409 R N 3.406 124.055 120.500 0.247 0.000 3.657 409 R HA 0.127 4.469 4.340 0.003 0.000 0.220 409 R C -1.365 175.030 176.300 0.158 0.000 1.548 409 R CA 0.030 56.203 56.100 0.122 0.000 1.465 409 R CB -0.527 29.745 30.300 -0.047 0.000 1.330 409 R HN 0.644 nan 8.270 nan 0.000 0.707 410 H N 1.629 120.751 119.070 0.086 0.000 2.947 410 H HA 0.143 4.701 4.556 0.003 0.000 0.354 410 H C -0.015 175.342 175.328 0.049 0.000 1.085 410 H CA -0.613 55.459 56.048 0.039 0.000 1.253 410 H CB 1.406 31.166 29.762 -0.003 0.000 1.757 410 H HN 0.251 nan 8.280 nan 0.000 0.523 411 K N 2.456 122.905 120.400 0.083 0.000 2.066 411 K HA -0.266 4.055 4.320 0.003 0.000 0.221 411 K C 1.182 177.946 176.600 0.272 0.000 1.056 411 K CA 2.447 58.812 56.287 0.130 0.000 0.950 411 K CB -0.059 32.449 32.500 0.013 0.000 0.726 411 K HN 0.624 nan 8.250 nan 0.000 0.456 412 N N 0.721 119.725 118.700 0.506 0.000 2.573 412 N HA -0.108 4.634 4.740 0.003 0.000 0.187 412 N C -0.012 175.585 175.510 0.144 0.000 1.107 412 N CA -0.075 53.106 53.050 0.219 0.000 0.918 412 N CB 0.010 38.556 38.487 0.097 0.000 0.966 412 N HN 0.175 nan 8.380 nan 0.000 0.448 413 D N 0.585 121.107 120.400 0.203 0.000 2.339 413 D HA 0.114 4.755 4.640 0.003 0.000 0.241 413 D C 0.467 176.907 176.300 0.233 0.000 1.183 413 D CA -0.291 53.853 54.000 0.240 0.000 0.859 413 D CB 0.592 41.585 40.800 0.321 0.000 1.067 413 D HN -0.133 nan 8.370 nan 0.000 0.484 414 R N 2.978 123.610 120.500 0.220 0.000 2.362 414 R HA 0.045 4.386 4.340 0.003 0.000 0.227 414 R C -0.135 176.281 176.300 0.193 0.000 0.905 414 R CA -0.514 55.687 56.100 0.168 0.000 1.067 414 R CB -1.015 29.357 30.300 0.120 0.000 1.078 414 R HN 0.483 nan 8.270 nan 0.000 0.516 415 Y N 2.744 123.100 120.300 0.093 0.000 2.811 415 Y HA -0.130 4.422 4.550 0.003 0.000 0.334 415 Y C 1.644 177.573 175.900 0.048 0.000 1.247 415 Y CA -0.428 57.685 58.100 0.022 0.000 1.526 415 Y CB 0.654 39.097 38.460 -0.029 0.000 1.284 415 Y HN 0.097 nan 8.280 nan 0.000 0.586 416 L N 4.350 125.417 121.223 -0.259 0.000 2.450 416 L HA 0.174 4.515 4.340 0.003 0.000 0.224 416 L C 0.772 177.364 176.870 -0.462 0.000 1.149 416 L CA 0.752 55.408 54.840 -0.306 0.000 0.816 416 L CB -0.668 41.296 42.059 -0.159 0.000 0.932 416 L HN 0.662 nan 8.230 nan 0.000 0.449 417 A N 1.758 124.054 122.820 -0.874 0.000 2.425 417 A HA 0.532 4.853 4.320 0.003 0.000 0.249 417 A C -2.222 175.248 177.584 -0.190 0.000 1.084 417 A CA -1.197 50.556 52.037 -0.473 0.000 0.781 417 A CB -0.356 18.374 19.000 -0.451 0.000 1.019 417 A HN 0.259 nan 8.150 nan 0.000 0.490 418 P HA 0.362 nan 4.420 nan 0.000 0.276 418 P C -0.572 176.727 177.300 -0.002 0.000 1.244 418 P CA -0.348 62.730 63.100 -0.037 0.000 0.801 418 P CB 0.648 32.330 31.700 -0.031 0.000 1.006 419 L N 1.190 122.426 121.223 0.023 0.000 2.453 419 L HA 0.243 4.584 4.340 0.003 0.000 0.261 419 L C 0.995 177.885 176.870 0.033 0.000 1.179 419 L CA 0.039 54.903 54.840 0.040 0.000 0.813 419 L CB 0.088 42.178 42.059 0.051 0.000 1.110 419 L HN 0.368 nan 8.230 nan 0.000 0.466 420 D N 2.823 123.248 120.400 0.043 0.000 2.349 420 D HA 0.205 4.847 4.640 0.003 0.000 0.232 420 D C -1.695 174.665 176.300 0.099 0.000 1.071 420 D CA -2.169 51.864 54.000 0.054 0.000 0.832 420 D CB 1.767 42.584 40.800 0.029 0.000 1.086 420 D HN 0.154 nan 8.370 nan 0.000 0.504 421 P HA -0.128 nan 4.420 nan 0.000 0.218 421 P C -0.050 177.439 177.300 0.315 0.000 1.146 421 P CA 1.039 64.254 63.100 0.193 0.000 0.813 421 P CB 0.240 32.021 31.700 0.135 0.000 0.778 422 N N -1.925 116.935 118.700 0.265 0.000 2.273 422 N HA 0.188 4.930 4.740 0.003 0.000 0.231 422 N C -0.695 175.044 175.510 0.382 0.000 1.134 422 N CA -0.271 52.981 53.050 0.337 0.000 0.856 422 N CB -0.038 38.569 38.487 0.201 0.000 1.068 422 N HN 0.052 nan 8.380 nan 0.000 0.510 423 F N -0.599 119.336 119.950 -0.024 0.000 2.557 423 F HA 0.558 5.087 4.527 0.003 0.000 0.316 423 F C 0.861 176.184 175.800 -0.795 0.000 1.141 423 F CA -0.970 56.886 58.000 -0.241 0.000 0.922 423 F CB 1.445 40.353 39.000 -0.154 0.000 1.194 423 F HN -0.067 nan 8.300 nan 0.000 0.443 424 G N 1.739 109.758 108.800 -1.301 0.000 2.570 424 G HA2 0.381 4.343 3.960 0.003 0.000 0.209 424 G HA3 0.381 4.343 3.960 0.003 0.000 0.209 424 G C 1.012 175.416 174.900 -0.827 0.000 1.168 424 G CA 0.358 44.774 45.100 -1.141 0.000 0.831 424 G HN 1.721 nan 8.290 nan 0.000 0.564 425 G N -1.529 106.654 108.800 -1.030 0.000 2.168 425 G HA2 -0.096 3.865 3.960 0.003 0.000 0.197 425 G HA3 -0.096 3.865 3.960 0.003 0.000 0.197 425 G C -0.066 174.725 174.900 -0.180 0.000 0.997 425 G CA 0.090 44.867 45.100 -0.539 0.000 0.658 425 G HN 0.974 nan 8.290 nan 0.000 0.513 426 V N 0.116 119.932 119.914 -0.163 0.000 2.628 426 V HA 0.944 5.066 4.120 0.003 0.000 0.306 426 V C 0.640 176.718 176.094 -0.028 0.000 1.045 426 V CA -0.026 62.252 62.300 -0.037 0.000 0.905 426 V CB 1.716 33.529 31.823 -0.017 0.000 0.997 426 V HN 1.101 nan 8.190 nan 0.000 0.436 427 G N 3.382 112.168 108.800 -0.024 0.000 2.696 427 G HA2 0.814 4.775 3.960 0.003 0.000 0.295 427 G HA3 0.814 4.775 3.960 0.003 0.000 0.295 427 G C -1.314 173.701 174.900 0.192 0.000 1.398 427 G CA -1.021 44.136 45.100 0.095 0.000 0.920 427 G HN 0.896 nan 8.290 nan 0.000 0.492 428 R N -1.178 119.590 120.500 0.446 0.000 2.626 428 R HA 0.782 5.123 4.340 0.003 0.000 0.274 428 R C -1.458 175.095 176.300 0.422 0.000 1.031 428 R CA -0.830 55.535 56.100 0.442 0.000 0.898 428 R CB 1.483 31.984 30.300 0.334 0.000 1.222 428 R HN 0.782 nan 8.270 nan 0.000 0.455 429 C N 3.161 122.605 119.300 0.239 0.000 2.880 429 C HA 0.609 5.070 4.460 0.003 0.000 0.320 429 C C -1.294 173.587 174.990 -0.181 0.000 1.176 429 C CA -0.790 58.142 59.018 -0.142 0.000 1.390 429 C CB 1.612 29.130 27.740 -0.370 0.000 1.846 429 C HN 0.928 nan 8.230 nan 0.000 0.478 430 L N 5.110 126.071 121.223 -0.437 0.000 2.292 430 L HA 0.576 4.918 4.340 0.003 0.000 0.284 430 L C 1.110 177.911 176.870 -0.116 0.000 1.065 430 L CA 0.667 55.363 54.840 -0.241 0.000 0.806 430 L CB 1.740 43.563 42.059 -0.394 0.000 1.175 430 L HN 0.954 nan 8.230 nan 0.000 0.431 431 T N 0.252 114.807 114.554 0.003 0.000 2.856 431 T HA 0.277 4.629 4.350 0.003 0.000 0.306 431 T C 0.075 174.789 174.700 0.025 0.000 1.062 431 T CA -0.523 61.610 62.100 0.055 0.000 1.083 431 T CB 0.575 69.501 68.868 0.098 0.000 0.984 431 T HN 0.677 nan 8.240 nan 0.000 0.542 432 D N 0.598 121.030 120.400 0.054 0.000 2.469 432 D HA 0.254 4.896 4.640 0.003 0.000 0.278 432 D C 1.405 177.737 176.300 0.054 0.000 1.231 432 D CA -0.725 53.302 54.000 0.045 0.000 1.075 432 D CB -0.258 40.578 40.800 0.060 0.000 1.121 432 D HN 0.398 nan 8.370 nan 0.000 0.571 433 S N -1.016 114.716 115.700 0.054 0.000 2.419 433 S HA -0.115 4.357 4.470 0.003 0.000 0.233 433 S C 0.833 175.468 174.600 0.059 0.000 1.016 433 S CA 1.099 59.327 58.200 0.048 0.000 0.974 433 S CB -0.298 62.927 63.200 0.041 0.000 0.786 433 S HN 0.477 nan 8.310 nan 0.000 0.492 434 D N 0.125 120.589 120.400 0.106 0.000 2.349 434 D HA 0.237 4.878 4.640 0.003 0.000 0.214 434 D C 1.319 177.572 176.300 -0.078 0.000 1.063 434 D CA 0.580 54.638 54.000 0.096 0.000 0.847 434 D CB 0.405 41.390 40.800 0.308 0.000 0.933 434 D HN 0.480 nan 8.370 nan 0.000 0.513 435 G N 0.960 109.735 108.800 -0.042 0.000 2.132 435 G HA2 -0.284 3.677 3.960 0.003 0.000 0.234 435 G HA3 -0.284 3.677 3.960 0.003 0.000 0.234 435 G C -0.156 174.644 174.900 -0.167 0.000 0.989 435 G CA -0.286 44.749 45.100 -0.108 0.000 0.676 435 G HN 0.265 nan 8.290 nan 0.000 0.522 436 Y N 0.083 120.410 120.300 0.046 0.000 2.299 436 Y HA 0.603 5.155 4.550 0.002 0.000 0.326 436 Y C 0.644 176.572 175.900 0.046 0.000 1.164 436 Y CA -0.304 57.802 58.100 0.010 0.000 1.234 436 Y CB 0.787 39.217 38.460 -0.050 0.000 1.219 436 Y HN 0.447 nan 8.280 nan 0.000 0.497 437 Y N -0.756 119.632 120.300 0.147 0.000 2.609 437 Y HA 0.840 5.392 4.550 0.002 0.000 0.342 437 Y C -0.947 174.950 175.900 -0.004 0.000 1.058 437 Y CA -1.442 56.653 58.100 -0.008 0.000 1.055 437 Y CB 1.793 40.247 38.460 -0.010 0.000 1.292 437 Y HN 0.495 nan 8.280 nan 0.000 0.476 438 S N 1.254 116.852 115.700 -0.170 0.000 2.543 438 S HA 0.814 5.286 4.470 0.003 0.000 0.274 438 S C -2.026 172.436 174.600 -0.230 0.000 1.149 438 S CA -0.693 57.429 58.200 -0.130 0.000 0.866 438 S CB 1.208 64.381 63.200 -0.046 0.000 1.111 438 S HN 0.686 nan 8.310 nan 0.000 0.457 439 F N 0.615 120.745 119.950 0.300 0.000 2.626 439 F HA 0.730 5.258 4.527 0.002 0.000 0.311 439 F C 0.161 176.050 175.800 0.149 0.000 1.088 439 F CA -0.745 57.397 58.000 0.238 0.000 0.949 439 F CB 2.129 41.275 39.000 0.243 0.000 1.322 439 F HN 0.734 nan 8.300 nan 0.000 0.461 440 R N 1.068 121.735 120.500 0.278 0.000 2.575 440 R HA 0.723 5.065 4.340 0.003 0.000 0.293 440 R C -1.168 175.237 176.300 0.175 0.000 0.983 440 R CA -0.036 56.166 56.100 0.170 0.000 0.887 440 R CB 2.169 32.510 30.300 0.069 0.000 1.184 440 R HN 0.913 nan 8.270 nan 0.000 0.445 441 T N 3.044 117.703 114.554 0.175 0.000 2.647 441 T HA 0.474 4.826 4.350 0.003 0.000 0.302 441 T C -1.276 173.485 174.700 0.102 0.000 1.389 441 T CA -0.645 61.572 62.100 0.194 0.000 1.037 441 T CB 0.806 69.799 68.868 0.208 0.000 1.755 441 T HN 0.577 nan 8.240 nan 0.000 0.467 442 I N 0.013 120.592 120.570 0.016 0.000 2.603 442 I HA 0.686 4.857 4.170 0.003 0.000 0.300 442 I C -0.379 175.630 176.117 -0.179 0.000 1.017 442 I CA -1.137 60.074 61.300 -0.148 0.000 1.098 442 I CB 1.827 39.624 38.000 -0.337 0.000 1.279 442 I HN 0.589 nan 8.210 nan 0.000 0.437 443 K N 6.146 126.409 120.400 -0.228 0.000 2.379 443 K HA 0.345 4.667 4.320 0.003 0.000 0.284 443 K C -2.288 174.086 176.600 -0.377 0.000 1.044 443 K CA -1.351 54.700 56.287 -0.394 0.000 0.974 443 K CB 0.567 32.752 32.500 -0.524 0.000 0.962 443 K HN 0.452 nan 8.250 nan 0.000 0.474 444 P HA 0.108 nan 4.420 nan 0.000 0.274 444 P C -0.335 176.811 177.300 -0.257 0.000 1.237 444 P CA -0.405 62.517 63.100 -0.297 0.000 0.793 444 P CB 0.995 32.524 31.700 -0.285 0.000 0.977 445 G N 0.967 109.670 108.800 -0.162 0.000 2.462 445 G HA2 0.544 4.506 3.960 0.003 0.000 0.319 445 G HA3 0.544 4.506 3.960 0.003 0.000 0.319 445 G C -2.677 172.254 174.900 0.051 0.000 1.171 445 G CA -1.684 43.382 45.100 -0.055 0.000 0.920 445 G HN 0.308 nan 8.290 nan 0.000 0.499 446 P HA 0.122 nan 4.420 nan 0.000 0.269 446 P C -1.317 176.227 177.300 0.407 0.000 1.217 446 P CA 0.144 63.406 63.100 0.269 0.000 0.783 446 P CB 0.344 32.182 31.700 0.229 0.000 0.898 447 Y N 2.095 122.566 120.300 0.284 0.000 2.396 447 Y HA 0.441 4.993 4.550 0.002 0.000 0.332 447 Y C -2.812 173.039 175.900 -0.082 0.000 1.034 447 Y CA -2.673 55.456 58.100 0.047 0.000 1.057 447 Y CB 2.007 40.536 38.460 0.116 0.000 1.220 447 Y HN 0.256 nan 8.280 nan 0.000 0.440 448 P HA 0.210 nan 4.420 nan 0.000 0.279 448 P C -1.289 175.612 177.300 -0.665 0.000 1.239 448 P CA 0.181 62.498 63.100 -1.305 0.000 0.789 448 P CB 0.815 31.256 31.700 -2.099 0.000 0.933 449 W N 2.105 123.058 121.300 -0.577 0.000 3.107 449 W HA 0.428 5.089 4.660 0.002 0.000 0.331 449 W C -0.887 175.517 176.519 -0.192 0.000 1.204 449 W CA -1.294 55.897 57.345 -0.256 0.000 1.184 449 W CB 0.547 30.029 29.460 0.037 0.000 1.421 449 W HN 0.213 nan 8.180 nan 0.000 0.544 450 R N 2.854 123.260 120.500 -0.158 0.000 3.247 450 R HA 0.056 4.397 4.340 0.003 0.000 0.212 450 R C -0.049 176.018 176.300 -0.388 0.000 1.604 450 R CA 0.182 56.127 56.100 -0.259 0.000 1.279 450 R CB -0.180 30.055 30.300 -0.109 0.000 1.277 450 R HN 0.481 nan 8.270 nan 0.000 0.669 451 N N 0.833 119.095 118.700 -0.730 0.000 2.871 451 N HA 0.126 4.868 4.740 0.003 0.000 0.204 451 N C 0.640 175.901 175.510 -0.415 0.000 1.233 451 N CA 0.426 53.047 53.050 -0.715 0.000 1.124 451 N CB 0.132 37.762 38.487 -1.428 0.000 1.414 451 N HN 0.347 nan 8.380 nan 0.000 0.511 452 G N -0.400 108.147 108.800 -0.421 0.000 2.588 452 G HA2 0.313 4.275 3.960 0.003 0.000 0.281 452 G HA3 0.313 4.275 3.960 0.003 0.000 0.281 452 G C -1.780 172.976 174.900 -0.240 0.000 1.236 452 G CA -0.711 44.248 45.100 -0.235 0.000 0.969 452 G HN 0.321 nan 8.290 nan 0.000 0.504 453 P HA -0.022 nan 4.420 nan 0.000 0.221 453 P C 0.453 177.683 177.300 -0.118 0.000 1.150 453 P CA 1.033 64.059 63.100 -0.123 0.000 0.800 453 P CB 0.341 31.999 31.700 -0.070 0.000 0.787 454 N N -0.060 118.585 118.700 -0.092 0.000 2.733 454 N HA 0.109 4.851 4.740 0.003 0.000 0.271 454 N C -1.583 173.945 175.510 0.030 0.000 1.720 454 N CA -0.243 52.807 53.050 0.000 0.000 0.803 454 N CB -0.157 38.394 38.487 0.107 0.000 1.208 454 N HN -0.290 nan 8.380 nan 0.000 0.498 455 D N 0.532 120.813 120.400 -0.200 0.000 2.217 455 D HA 0.393 5.035 4.640 0.003 0.000 0.243 455 D C -0.826 175.408 176.300 -0.109 0.000 1.054 455 D CA 0.158 54.067 54.000 -0.151 0.000 0.838 455 D CB 0.754 41.240 40.800 -0.523 0.000 1.162 455 D HN 0.262 nan 8.370 nan 0.000 0.472 456 W N 2.165 123.594 121.300 0.216 0.000 2.900 456 W HA 0.333 4.995 4.660 0.003 0.000 0.336 456 W C 0.185 176.877 176.519 0.288 0.000 1.064 456 W CA -0.891 56.610 57.345 0.260 0.000 1.237 456 W CB 1.154 30.671 29.460 0.096 0.000 1.391 456 W HN -0.095 nan 8.180 nan 0.000 0.468 457 R N 2.958 123.728 120.500 0.450 0.000 2.491 457 R HA 0.290 4.632 4.340 0.003 0.000 0.283 457 R C -2.198 174.261 176.300 0.264 0.000 1.072 457 R CA -2.201 54.003 56.100 0.174 0.000 1.048 457 R CB -0.169 30.156 30.300 0.042 0.000 0.983 457 R HN 0.108 nan 8.270 nan 0.000 0.450 458 P HA 0.032 nan 4.420 nan 0.000 0.270 458 P C -0.659 176.847 177.300 0.342 0.000 1.223 458 P CA -0.211 62.993 63.100 0.174 0.000 0.785 458 P CB 0.467 32.178 31.700 0.018 0.000 0.923 459 A N 2.408 125.381 122.820 0.256 0.000 2.511 459 A HA 0.386 4.708 4.320 0.003 0.000 0.242 459 A C 0.294 178.113 177.584 0.392 0.000 1.069 459 A CA 0.537 52.685 52.037 0.185 0.000 0.763 459 A CB -0.624 18.354 19.000 -0.037 0.000 1.001 459 A HN 0.821 nan 8.150 nan 0.000 0.498 460 H N -0.585 118.568 119.070 0.138 0.000 3.037 460 H HA 0.563 5.121 4.556 0.003 0.000 0.336 460 H C -1.983 173.233 175.328 -0.188 0.000 1.323 460 H CA -1.156 54.855 56.048 -0.061 0.000 1.159 460 H CB 0.708 30.323 29.762 -0.246 0.000 1.882 460 H HN 0.468 nan 8.280 nan 0.000 0.535 461 I N 2.505 122.871 120.570 -0.340 0.000 2.436 461 I HA 0.183 4.355 4.170 0.003 0.000 0.289 461 I C -0.063 175.802 176.117 -0.421 0.000 1.010 461 I CA -0.668 60.429 61.300 -0.339 0.000 1.098 461 I CB 1.632 39.535 38.000 -0.161 0.000 1.266 461 I HN 0.426 nan 8.210 nan 0.000 0.434 462 H N 5.826 124.529 119.070 -0.612 0.000 2.683 462 H HA 0.320 4.878 4.556 0.003 0.000 0.339 462 H C -1.114 173.675 175.328 -0.899 0.000 1.081 462 H CA 0.475 55.960 56.048 -0.939 0.000 1.432 462 H CB 1.147 29.644 29.762 -2.108 0.000 1.462 462 H HN 0.300 nan 8.280 nan 0.000 0.557 463 F N 0.151 119.793 119.950 -0.513 0.000 2.551 463 F HA 0.447 4.976 4.527 0.004 0.000 0.316 463 F C 0.552 176.332 175.800 -0.033 0.000 1.089 463 F CA -0.591 57.267 58.000 -0.236 0.000 0.915 463 F CB 2.429 41.363 39.000 -0.109 0.000 1.186 463 F HN 0.543 nan 8.300 nan 0.000 0.456 464 G N 3.393 112.330 108.800 0.227 0.000 2.666 464 G HA2 0.693 4.655 3.960 0.003 0.000 0.303 464 G HA3 0.693 4.655 3.960 0.003 0.000 0.303 464 G C -1.832 173.181 174.900 0.188 0.000 1.412 464 G CA -0.511 44.736 45.100 0.244 0.000 0.979 464 G HN 0.413 nan 8.290 nan 0.000 0.507 465 I N 1.615 122.282 120.570 0.162 0.000 2.498 465 I HA 0.285 4.457 4.170 0.003 0.000 0.290 465 I C 1.270 177.451 176.117 0.108 0.000 1.032 465 I CA -0.655 60.722 61.300 0.128 0.000 1.073 465 I CB 2.236 40.305 38.000 0.115 0.000 1.251 465 I HN 0.557 nan 8.210 nan 0.000 0.426 466 S N 3.937 119.709 115.700 0.120 0.000 2.336 466 S HA 0.384 4.856 4.470 0.003 0.000 0.216 466 S C 1.179 175.839 174.600 0.100 0.000 1.032 466 S CA 0.473 58.760 58.200 0.145 0.000 0.973 466 S CB -0.725 62.641 63.200 0.276 0.000 0.888 466 S HN 1.435 nan 8.310 nan 0.000 0.455 467 G N 2.033 110.894 108.800 0.102 0.000 2.741 467 G HA2 -0.149 3.812 3.960 0.003 0.000 0.222 467 G HA3 -0.149 3.812 3.960 0.003 0.000 0.222 467 G C -1.983 172.953 174.900 0.060 0.000 1.364 467 G CA -0.177 44.962 45.100 0.065 0.000 0.866 467 G HN 0.408 nan 8.290 nan 0.000 0.555 468 P HA 0.141 nan 4.420 nan 0.000 0.231 468 P C 0.794 178.098 177.300 0.007 0.000 1.168 468 P CA 1.815 64.962 63.100 0.077 0.000 0.779 468 P CB 0.150 31.973 31.700 0.206 0.000 0.844 469 S N -1.003 114.604 115.700 -0.155 0.000 2.705 469 S HA 0.380 4.852 4.470 0.003 0.000 0.280 469 S C 0.960 175.458 174.600 -0.170 0.000 1.174 469 S CA -0.702 57.393 58.200 -0.176 0.000 0.823 469 S CB 0.373 63.393 63.200 -0.300 0.000 1.162 469 S HN -0.020 nan 8.310 nan 0.000 0.487 470 I N -1.283 119.220 120.570 -0.112 0.000 2.756 470 I HA 0.209 4.381 4.170 0.003 0.000 0.262 470 I C 2.061 178.105 176.117 -0.122 0.000 1.225 470 I CA 1.133 62.389 61.300 -0.074 0.000 1.472 470 I CB -0.592 37.389 38.000 -0.032 0.000 1.094 470 I HN 0.662 nan 8.210 nan 0.000 0.454 471 A N 1.797 124.480 122.820 -0.229 0.000 1.968 471 A HA -0.123 4.198 4.320 0.003 0.000 0.217 471 A C 2.441 179.850 177.584 -0.292 0.000 1.169 471 A CA 2.032 53.908 52.037 -0.269 0.000 0.638 471 A CB -1.115 17.698 19.000 -0.312 0.000 0.812 471 A HN 0.635 nan 8.150 nan 0.000 0.446 472 T N -2.396 111.939 114.554 -0.365 0.000 3.057 472 T HA 0.110 4.461 4.350 0.003 0.000 0.254 472 T C 0.893 175.548 174.700 -0.075 0.000 1.094 472 T CA 0.504 62.474 62.100 -0.217 0.000 1.088 472 T CB -0.416 68.312 68.868 -0.234 0.000 0.934 472 T HN 0.342 nan 8.240 nan 0.000 0.497 473 K N 1.542 121.907 120.400 -0.058 0.000 2.511 473 K HA 0.201 4.523 4.320 0.003 0.000 0.277 473 K C -0.774 175.844 176.600 0.029 0.000 1.025 473 K CA -0.071 56.221 56.287 0.008 0.000 1.112 473 K CB -0.172 32.342 32.500 0.023 0.000 0.859 473 K HN 0.377 nan 8.250 nan 0.000 0.485 474 L N 5.375 126.639 121.223 0.067 0.000 2.434 474 L HA 0.580 4.922 4.340 0.003 0.000 0.260 474 L C -1.542 175.404 176.870 0.127 0.000 0.983 474 L CA -0.573 54.322 54.840 0.091 0.000 0.820 474 L CB 1.733 43.853 42.059 0.102 0.000 1.361 474 L HN 0.763 nan 8.230 nan 0.000 0.410 475 I N 3.341 123.992 120.570 0.135 0.000 2.436 475 I HA 0.590 4.761 4.170 0.003 0.000 0.289 475 I C -0.264 175.937 176.117 0.140 0.000 1.010 475 I CA -0.152 61.248 61.300 0.168 0.000 1.098 475 I CB 2.058 40.184 38.000 0.209 0.000 1.266 475 I HN 0.666 nan 8.210 nan 0.000 0.434 476 T N 4.611 119.239 114.554 0.123 0.000 2.647 476 T HA 0.505 4.856 4.350 0.003 0.000 0.295 476 T C -1.720 172.939 174.700 -0.069 0.000 1.126 476 T CA -0.468 61.664 62.100 0.053 0.000 1.040 476 T CB 1.924 70.847 68.868 0.091 0.000 1.472 476 T HN 0.583 nan 8.240 nan 0.000 0.500 477 Q N 1.052 120.713 119.800 -0.232 0.000 2.331 477 Q HA 0.570 4.912 4.340 0.003 0.000 0.272 477 Q C -1.398 174.094 176.000 -0.847 0.000 1.062 477 Q CA -0.671 54.798 55.803 -0.556 0.000 0.806 477 Q CB 3.017 31.317 28.738 -0.730 0.000 1.312 477 Q HN 0.612 nan 8.270 nan 0.000 0.431 478 L N 2.169 122.796 121.223 -0.992 0.000 2.307 478 L HA 0.553 4.894 4.340 0.003 0.000 0.282 478 L C -1.610 174.543 176.870 -1.196 0.000 1.051 478 L CA -0.492 53.561 54.840 -1.313 0.000 0.804 478 L CB 0.560 41.695 42.059 -1.539 0.000 1.197 478 L HN 0.593 nan 8.230 nan 0.000 0.431 479 Y N 3.044 123.020 120.300 -0.541 0.000 2.549 479 Y HA 0.524 5.076 4.550 0.003 0.000 0.339 479 Y C -0.603 174.986 175.900 -0.519 0.000 1.053 479 Y CA -0.815 57.076 58.100 -0.349 0.000 1.105 479 Y CB 1.469 39.836 38.460 -0.156 0.000 1.258 479 Y HN 0.342 nan 8.280 nan 0.000 0.478 480 F N 0.220 120.166 119.950 -0.006 0.000 2.408 480 F HA 0.272 4.800 4.527 0.002 0.000 0.344 480 F C 0.597 176.423 175.800 0.042 0.000 1.112 480 F CA -1.338 56.604 58.000 -0.097 0.000 1.096 480 F CB 0.800 39.626 39.000 -0.290 0.000 1.129 480 F HN 0.431 nan 8.300 nan 0.000 0.486 481 E N 1.618 121.979 120.200 0.269 0.000 2.765 481 E HA 0.166 4.518 4.350 0.003 0.000 0.256 481 E C 1.237 177.951 176.600 0.191 0.000 0.935 481 E CA 1.228 57.764 56.400 0.226 0.000 0.954 481 E CB 0.114 29.983 29.700 0.282 0.000 0.908 481 E HN 0.945 nan 8.360 nan 0.000 0.500 482 G N 4.188 113.061 108.800 0.122 0.000 2.253 482 G HA2 -0.318 3.644 3.960 0.003 0.000 0.251 482 G HA3 -0.318 3.644 3.960 0.003 0.000 0.251 482 G C 0.157 175.095 174.900 0.063 0.000 0.998 482 G CA 0.182 45.332 45.100 0.084 0.000 0.621 482 G HN 0.733 nan 8.290 nan 0.000 0.524 483 D N 1.995 122.442 120.400 0.078 0.000 2.502 483 D HA 0.197 4.838 4.640 0.003 0.000 0.249 483 D C 0.089 176.397 176.300 0.015 0.000 1.188 483 D CA -0.749 53.282 54.000 0.051 0.000 0.890 483 D CB 1.128 41.982 40.800 0.090 0.000 1.140 483 D HN 0.276 nan 8.370 nan 0.000 0.505 484 P HA -0.075 nan 4.420 nan 0.000 0.230 484 P C 1.650 178.936 177.300 -0.024 0.000 1.158 484 P CA 0.481 63.571 63.100 -0.016 0.000 0.769 484 P CB 0.300 31.986 31.700 -0.023 0.000 0.807 485 L N -1.068 120.144 121.223 -0.019 0.000 2.291 485 L HA -0.055 4.287 4.340 0.003 0.000 0.214 485 L C 2.600 179.440 176.870 -0.050 0.000 1.120 485 L CA 0.570 55.404 54.840 -0.009 0.000 0.799 485 L CB -0.692 41.386 42.059 0.032 0.000 0.925 485 L HN -0.140 nan 8.230 nan 0.000 0.446 486 I N 0.789 121.304 120.570 -0.092 0.000 2.068 486 I HA -0.274 3.898 4.170 0.003 0.000 0.238 486 I C -0.358 175.659 176.117 -0.167 0.000 1.046 486 I CA 1.779 62.960 61.300 -0.197 0.000 1.306 486 I CB -1.544 36.343 38.000 -0.188 0.000 1.023 486 I HN 0.253 nan 8.210 nan 0.000 0.399 487 P HA -0.100 nan 4.420 nan 0.000 0.234 487 P C 1.406 178.675 177.300 -0.052 0.000 1.167 487 P CA 1.459 64.514 63.100 -0.075 0.000 0.763 487 P CB -0.063 31.608 31.700 -0.049 0.000 0.835 488 M N -2.354 117.222 119.600 -0.039 0.000 2.492 488 M HA 0.068 4.550 4.480 0.003 0.000 0.255 488 M C 0.790 177.099 176.300 0.016 0.000 1.139 488 M CA 0.005 55.303 55.300 -0.002 0.000 1.096 488 M CB -0.057 32.556 32.600 0.022 0.000 1.360 488 M HN -0.141 nan 8.290 nan 0.000 0.480 489 C N 3.177 122.466 119.300 -0.018 0.000 2.629 489 C HA 0.137 4.598 4.460 0.003 0.000 0.410 489 C C -1.038 173.950 174.990 -0.004 0.000 1.339 489 C CA -1.359 57.663 59.018 0.006 0.000 1.810 489 C CB 0.369 28.038 27.740 -0.118 0.000 2.549 489 C HN 0.259 nan 8.230 nan 0.000 0.589 490 P HA -0.057 nan 4.420 nan 0.000 0.217 490 P C 1.387 178.684 177.300 -0.005 0.000 1.151 490 P CA 1.433 64.581 63.100 0.081 0.000 0.828 490 P CB 0.054 31.854 31.700 0.167 0.000 0.788 491 I N -1.133 119.350 120.570 -0.144 0.000 2.179 491 I HA -0.203 3.969 4.170 0.003 0.000 0.242 491 I C 2.214 178.222 176.117 -0.183 0.000 1.088 491 I CA 1.288 62.383 61.300 -0.343 0.000 1.357 491 I CB -0.869 36.769 38.000 -0.604 0.000 1.051 491 I HN -0.190 nan 8.210 nan 0.000 0.409 492 V N 1.153 120.948 119.914 -0.199 0.000 2.287 492 V HA -0.296 3.826 4.120 0.003 0.000 0.248 492 V C 2.173 178.193 176.094 -0.124 0.000 1.053 492 V CA 1.903 64.081 62.300 -0.203 0.000 1.027 492 V CB -0.762 30.835 31.823 -0.377 0.000 0.646 492 V HN 0.429 nan 8.190 nan 0.000 0.447 493 K N 1.048 121.393 120.400 -0.092 0.000 2.574 493 K HA -0.076 4.246 4.320 0.003 0.000 0.193 493 K C 2.151 178.737 176.600 -0.022 0.000 1.035 493 K CA 1.189 57.445 56.287 -0.052 0.000 0.982 493 K CB -0.301 32.182 32.500 -0.028 0.000 0.795 493 K HN 0.666 nan 8.250 nan 0.000 0.491 494 S N 1.016 116.710 115.700 -0.009 0.000 2.423 494 S HA -0.081 4.390 4.470 0.003 0.000 0.231 494 S C 0.956 175.557 174.600 0.001 0.000 1.014 494 S CA 0.367 58.589 58.200 0.036 0.000 0.965 494 S CB -0.426 62.823 63.200 0.082 0.000 0.785 494 S HN 0.174 nan 8.310 nan 0.000 0.495 495 I N 1.988 122.529 120.570 -0.048 0.000 2.379 495 I HA 0.303 4.475 4.170 0.003 0.000 0.290 495 I C 1.394 177.444 176.117 -0.111 0.000 1.063 495 I CA -0.211 61.024 61.300 -0.108 0.000 1.351 495 I CB 1.206 39.099 38.000 -0.178 0.000 1.410 495 I HN 0.236 nan 8.210 nan 0.000 0.505 496 A N 5.318 128.078 122.820 -0.100 0.000 1.930 496 A HA -0.094 4.227 4.320 0.003 0.000 0.215 496 A C 1.104 178.628 177.584 -0.100 0.000 1.176 496 A CA 0.703 52.696 52.037 -0.073 0.000 0.632 496 A CB -0.366 18.615 19.000 -0.030 0.000 0.819 496 A HN 0.805 nan 8.150 nan 0.000 0.445 497 N N -0.027 118.568 118.700 -0.175 0.000 2.422 497 N HA 0.287 5.029 4.740 0.003 0.000 0.264 497 N C -2.122 173.260 175.510 -0.214 0.000 1.063 497 N CA -1.692 51.254 53.050 -0.174 0.000 0.959 497 N CB 1.402 39.767 38.487 -0.204 0.000 1.087 497 N HN -0.093 nan 8.380 nan 0.000 0.483 498 P HA -0.152 nan 4.420 nan 0.000 0.218 498 P C 0.353 177.592 177.300 -0.102 0.000 1.148 498 P CA 1.195 64.237 63.100 -0.096 0.000 0.822 498 P CB 0.263 31.935 31.700 -0.046 0.000 0.784 499 E N -0.518 119.635 120.200 -0.079 0.000 2.118 499 E HA -0.169 4.182 4.350 0.003 0.000 0.195 499 E C 2.089 178.612 176.600 -0.128 0.000 0.992 499 E CA 1.386 57.783 56.400 -0.004 0.000 0.804 499 E CB -0.584 29.221 29.700 0.175 0.000 0.741 499 E HN 0.171 nan 8.360 nan 0.000 0.458 500 A N 0.361 122.838 122.820 -0.572 0.000 1.929 500 A HA -0.106 4.216 4.320 0.003 0.000 0.216 500 A C 2.412 179.783 177.584 -0.355 0.000 1.176 500 A CA 0.900 52.406 52.037 -0.885 0.000 0.628 500 A CB -0.421 17.660 19.000 -1.532 0.000 0.816 500 A HN 0.128 nan 8.150 nan 0.000 0.444 501 V N 0.305 120.067 119.914 -0.252 0.000 2.332 501 V HA -0.289 3.832 4.120 0.003 0.000 0.248 501 V C 2.646 178.722 176.094 -0.030 0.000 1.055 501 V CA 2.011 64.238 62.300 -0.121 0.000 1.038 501 V CB -0.830 30.924 31.823 -0.115 0.000 0.651 501 V HN 0.549 nan 8.190 nan 0.000 0.450 502 Q N -0.195 119.592 119.800 -0.021 0.000 2.181 502 Q HA -0.266 4.076 4.340 0.003 0.000 0.205 502 Q C 2.229 178.266 176.000 0.063 0.000 0.980 502 Q CA 1.555 57.376 55.803 0.030 0.000 0.862 502 Q CB -0.404 28.356 28.738 0.035 0.000 0.905 502 Q HN 0.695 nan 8.270 nan 0.000 0.429 503 Q N -0.135 119.700 119.800 0.059 0.000 2.291 503 Q HA -0.032 4.310 4.340 0.003 0.000 0.205 503 Q C 1.757 177.826 176.000 0.116 0.000 0.970 503 Q CA 0.535 56.382 55.803 0.073 0.000 0.876 503 Q CB 0.125 28.922 28.738 0.099 0.000 0.935 503 Q HN 0.384 nan 8.270 nan 0.000 0.455 504 L N 0.221 121.534 121.223 0.151 0.000 2.592 504 L HA 0.158 4.499 4.340 0.003 0.000 0.227 504 L C 0.466 177.454 176.870 0.197 0.000 1.127 504 L CA -0.066 54.915 54.840 0.235 0.000 0.884 504 L CB 0.252 42.423 42.059 0.187 0.000 1.065 504 L HN 0.098 nan 8.230 nan 0.000 0.457 505 I N 1.139 121.815 120.570 0.178 0.000 2.301 505 I HA 0.233 4.405 4.170 0.003 0.000 0.292 505 I C 0.722 176.915 176.117 0.128 0.000 1.046 505 I CA -0.407 60.959 61.300 0.111 0.000 1.282 505 I CB 1.074 39.138 38.000 0.107 0.000 1.409 505 I HN -0.040 nan 8.210 nan 0.000 0.484 506 A N 8.142 130.961 122.820 -0.003 0.000 2.477 506 A HA 0.288 4.610 4.320 0.003 0.000 0.246 506 A C 0.139 177.872 177.584 0.250 0.000 1.078 506 A CA -0.242 51.858 52.037 0.105 0.000 0.770 506 A CB 0.170 19.043 19.000 -0.211 0.000 1.011 506 A HN 0.655 nan 8.150 nan 0.000 0.494 507 K N 2.260 122.815 120.400 0.259 0.000 2.130 507 K HA 0.356 4.677 4.320 0.003 0.000 0.268 507 K C -0.589 176.075 176.600 0.106 0.000 0.983 507 K CA -0.906 55.503 56.287 0.203 0.000 0.893 507 K CB 1.688 34.253 32.500 0.109 0.000 1.066 507 K HN 0.560 nan 8.250 nan 0.000 0.450 508 L N 2.190 123.379 121.223 -0.058 0.000 2.540 508 L HA -0.061 4.281 4.340 0.003 0.000 0.276 508 L C -0.225 176.511 176.870 -0.222 0.000 1.212 508 L CA 0.999 55.573 54.840 -0.443 0.000 0.893 508 L CB -0.060 41.835 42.059 -0.273 0.000 1.138 508 L HN 0.576 nan 8.230 nan 0.000 0.491 509 D N 4.788 125.032 120.400 -0.259 0.000 2.412 509 D HA 0.173 4.814 4.640 0.003 0.000 0.276 509 D C 0.854 177.093 176.300 -0.103 0.000 1.196 509 D CA -0.365 53.566 54.000 -0.114 0.000 0.905 509 D CB 0.622 41.391 40.800 -0.053 0.000 1.081 509 D HN 0.472 nan 8.370 nan 0.000 0.502 510 M N 1.031 120.578 119.600 -0.088 0.000 2.202 510 M HA -0.118 4.364 4.480 0.003 0.000 0.262 510 M C 1.265 177.539 176.300 -0.043 0.000 1.063 510 M CA 0.912 56.173 55.300 -0.064 0.000 1.097 510 M CB -0.692 31.877 32.600 -0.051 0.000 1.382 510 M HN 0.364 nan 8.290 nan 0.000 0.413 511 N N 0.483 119.161 118.700 -0.038 0.000 2.309 511 N HA -0.141 4.601 4.740 0.003 0.000 0.182 511 N C 1.211 176.703 175.510 -0.030 0.000 1.018 511 N CA 1.021 54.054 53.050 -0.030 0.000 0.876 511 N CB -0.403 38.068 38.487 -0.026 0.000 0.972 511 N HN 0.389 nan 8.380 nan 0.000 0.434 512 N N 0.330 119.011 118.700 -0.031 0.000 2.325 512 N HA 0.139 4.880 4.740 0.003 0.000 0.182 512 N C -0.153 175.349 175.510 -0.014 0.000 1.088 512 N CA -0.135 52.900 53.050 -0.024 0.000 0.879 512 N CB 0.243 38.718 38.487 -0.019 0.000 0.983 512 N HN 0.139 nan 8.380 nan 0.000 0.471 513 A N 0.265 123.073 122.820 -0.020 0.000 2.425 513 A HA 0.264 4.586 4.320 0.003 0.000 0.242 513 A C -0.126 177.455 177.584 -0.005 0.000 1.077 513 A CA -0.135 51.895 52.037 -0.011 0.000 0.781 513 A CB 0.104 19.090 19.000 -0.024 0.000 1.020 513 A HN 0.231 nan 8.150 nan 0.000 0.494 514 N N 1.978 120.680 118.700 0.004 0.000 2.485 514 N HA 0.374 5.116 4.740 0.003 0.000 0.243 514 N C -2.825 172.686 175.510 0.002 0.000 0.987 514 N CA -1.460 51.592 53.050 0.004 0.000 0.940 514 N CB 0.869 39.362 38.487 0.011 0.000 1.122 514 N HN 0.287 nan 8.380 nan 0.000 0.509 515 P HA -0.044 nan 4.420 nan 0.000 0.264 515 P C 0.481 177.781 177.300 -0.001 0.000 1.173 515 P CA 0.312 63.410 63.100 -0.003 0.000 0.761 515 P CB 0.381 32.078 31.700 -0.005 0.000 0.794 516 M N -0.224 119.375 119.600 -0.001 0.000 2.703 516 M HA -0.269 4.213 4.480 0.003 0.000 0.186 516 M C 0.339 176.640 176.300 0.002 0.000 0.582 516 M CA 1.454 56.754 55.300 -0.000 0.000 0.578 516 M CB -2.028 30.572 32.600 -0.000 0.000 2.115 516 M HN 0.520 nan 8.290 nan 0.000 0.611 517 D N -0.516 119.886 120.400 0.004 0.000 3.018 517 D HA 0.226 4.868 4.640 0.003 0.000 0.198 517 D C 0.087 176.395 176.300 0.012 0.000 1.474 517 D CA 1.527 55.532 54.000 0.008 0.000 1.429 517 D CB 0.733 41.539 40.800 0.010 0.000 1.289 517 D HN 0.580 nan 8.370 nan 0.000 0.310 518 C N 0.691 120.001 119.300 0.017 0.000 3.170 518 C HA 0.790 5.251 4.460 0.003 0.000 0.319 518 C C -0.024 174.984 174.990 0.029 0.000 1.260 518 C CA -1.292 57.744 59.018 0.029 0.000 1.374 518 C CB 0.300 28.066 27.740 0.043 0.000 1.739 518 C HN 0.353 nan 8.230 nan 0.000 0.479 519 L N 1.743 122.992 121.223 0.043 0.000 2.488 519 L HA 0.791 5.132 4.340 0.003 0.000 0.249 519 L C 0.690 177.593 176.870 0.054 0.000 1.151 519 L CA -0.053 54.800 54.840 0.023 0.000 0.806 519 L CB 1.029 43.104 42.059 0.026 0.000 1.261 519 L HN 1.090 nan 8.230 nan 0.000 0.484 520 A N -0.034 122.774 122.820 -0.020 0.000 2.515 520 A HA 0.704 5.026 4.320 0.003 0.000 0.298 520 A C -1.905 175.606 177.584 -0.123 0.000 1.059 520 A CA -0.351 51.706 52.037 0.035 0.000 0.698 520 A CB 1.153 20.174 19.000 0.035 0.000 1.289 520 A HN 0.470 nan 8.150 nan 0.000 0.404 521 Y N 0.205 120.585 120.300 0.133 0.000 2.446 521 Y HA 0.684 5.235 4.550 0.002 0.000 0.345 521 Y C 0.362 176.333 175.900 0.118 0.000 0.984 521 Y CA -0.429 57.752 58.100 0.135 0.000 1.058 521 Y CB 2.097 40.661 38.460 0.173 0.000 1.220 521 Y HN 0.775 nan 8.280 nan 0.000 0.455 522 R N 2.848 123.485 120.500 0.228 0.000 2.338 522 R HA 0.542 4.884 4.340 0.003 0.000 0.317 522 R C -2.234 174.226 176.300 0.266 0.000 0.968 522 R CA -0.568 55.640 56.100 0.180 0.000 0.849 522 R CB 0.373 30.733 30.300 0.101 0.000 1.128 522 R HN 0.551 nan 8.270 nan 0.000 0.448 523 F N 4.345 124.328 119.950 0.054 0.000 2.828 523 F HA 0.398 4.927 4.527 0.002 0.000 0.355 523 F C -1.384 174.457 175.800 0.068 0.000 1.200 523 F CA -0.924 57.082 58.000 0.011 0.000 1.062 523 F CB 1.234 40.186 39.000 -0.079 0.000 1.351 523 F HN 0.553 nan 8.300 nan 0.000 0.504 524 D N 6.194 126.396 120.400 -0.331 0.000 2.193 524 D HA 0.519 5.161 4.640 0.003 0.000 0.249 524 D C -0.301 175.653 176.300 -0.576 0.000 1.034 524 D CA 0.131 53.958 54.000 -0.287 0.000 0.902 524 D CB 2.442 43.149 40.800 -0.156 0.000 1.182 524 D HN 0.414 nan 8.370 nan 0.000 0.436 525 I N 0.961 121.315 120.570 -0.360 0.000 2.465 525 I HA 0.249 4.421 4.170 0.003 0.000 0.291 525 I C -0.569 175.456 176.117 -0.152 0.000 1.014 525 I CA -0.954 60.149 61.300 -0.327 0.000 1.093 525 I CB 2.198 40.054 38.000 -0.239 0.000 1.267 525 I HN -0.080 nan 8.210 nan 0.000 0.431 526 V N 6.810 126.655 119.914 -0.115 0.000 2.384 526 V HA 0.465 4.586 4.120 0.003 0.000 0.287 526 V C 0.084 176.172 176.094 -0.010 0.000 1.020 526 V CA -0.552 61.713 62.300 -0.058 0.000 0.850 526 V CB 1.403 33.187 31.823 -0.065 0.000 0.987 526 V HN 0.480 nan 8.190 nan 0.000 0.436 527 L N 3.903 125.134 121.223 0.013 0.000 2.358 527 L HA 0.614 4.956 4.340 0.003 0.000 0.268 527 L C 0.686 177.597 176.870 0.067 0.000 1.032 527 L CA -1.018 53.851 54.840 0.048 0.000 0.805 527 L CB 1.172 43.264 42.059 0.055 0.000 1.253 527 L HN 0.553 nan 8.230 nan 0.000 0.452 528 R N 0.445 121.002 120.500 0.094 0.000 2.619 528 R HA 0.065 4.407 4.340 0.003 0.000 0.268 528 R C 0.326 176.760 176.300 0.223 0.000 0.990 528 R CA 0.074 56.256 56.100 0.137 0.000 1.092 528 R CB -0.053 30.350 30.300 0.172 0.000 0.935 528 R HN 0.812 nan 8.270 nan 0.000 0.415 529 G N 1.621 110.496 108.800 0.125 0.000 2.398 529 G HA2 0.006 3.968 3.960 0.003 0.000 0.246 529 G HA3 0.006 3.968 3.960 0.003 0.000 0.246 529 G C -0.641 174.430 174.900 0.285 0.000 1.289 529 G CA -0.357 44.829 45.100 0.144 0.000 0.869 529 G HN 0.550 nan 8.290 nan 0.000 0.543 530 Q N 1.021 120.966 119.800 0.243 0.000 2.325 530 Q HA 0.474 4.816 4.340 0.003 0.000 0.262 530 Q C 0.252 176.147 176.000 -0.174 0.000 0.968 530 Q CA -0.809 54.872 55.803 -0.203 0.000 0.877 530 Q CB 0.883 29.524 28.738 -0.160 0.000 1.253 530 Q HN 0.765 nan 8.270 nan 0.000 0.448 531 R N 0.367 120.697 120.500 -0.283 0.000 2.888 531 R HA 0.769 5.110 4.340 0.003 0.000 0.266 531 R C -0.983 175.134 176.300 -0.305 0.000 1.020 531 R CA -0.876 55.045 56.100 -0.298 0.000 0.963 531 R CB 0.739 30.893 30.300 -0.242 0.000 1.197 531 R HN 0.331 nan 8.270 nan 0.000 0.481 532 K N 0.459 120.701 120.400 -0.263 0.000 2.154 532 K HA 0.276 4.598 4.320 0.003 0.000 0.264 532 K C 0.241 176.670 176.600 -0.284 0.000 1.008 532 K CA -0.093 56.060 56.287 -0.224 0.000 0.937 532 K CB 0.399 32.801 32.500 -0.164 0.000 1.002 532 K HN 0.789 nan 8.250 nan 0.000 0.469 533 T N -0.323 114.094 114.554 -0.227 0.000 2.898 533 T HA 0.505 4.856 4.350 0.003 0.000 0.301 533 T C 0.028 174.601 174.700 -0.211 0.000 1.049 533 T CA 0.058 62.013 62.100 -0.242 0.000 1.095 533 T CB 0.132 68.922 68.868 -0.130 0.000 0.976 533 T HN 1.065 nan 8.240 nan 0.000 0.539 534 H N -0.920 118.109 119.070 -0.067 0.000 2.996 534 H HA 0.475 5.033 4.556 0.002 0.000 0.368 534 H C -0.350 174.983 175.328 0.007 0.000 1.185 534 H CA -2.500 53.458 56.048 -0.150 0.000 1.160 534 H CB -0.167 29.489 29.762 -0.177 0.000 1.820 534 H HN 0.571 nan 8.280 nan 0.000 0.547 535 F N -0.857 119.195 119.950 0.170 0.000 3.082 535 F HA -0.273 4.255 4.527 0.003 0.000 0.272 535 F C 0.435 176.281 175.800 0.076 0.000 0.936 535 F CA 1.304 59.356 58.000 0.085 0.000 0.920 535 F CB -1.670 37.352 39.000 0.037 0.000 0.901 535 F HN 0.682 nan 8.300 nan 0.000 0.695 536 E N 0.000 120.295 120.200 0.158 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.464 56.400 0.107 0.000 0.976 536 E CB 0.000 29.733 29.700 0.056 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440