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 3pck_1_Q DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.063 122.754 122.820 -0.004 0.000 2.346 302 A HA 0.638 4.960 4.320 0.003 0.000 0.252 302 A C 0.295 177.882 177.584 0.005 0.000 1.089 302 A CA 0.835 52.873 52.037 0.001 0.000 0.797 302 A CB -0.150 18.849 19.000 -0.000 0.000 1.047 302 A HN 1.105 nan 8.150 nan 0.000 0.494 303 Q N -0.036 119.770 119.800 0.010 0.000 2.421 303 Q HA 0.514 4.856 4.340 0.003 0.000 0.280 303 Q C -1.079 174.930 176.000 0.017 0.000 1.085 303 Q CA -0.290 55.519 55.803 0.009 0.000 0.807 303 Q CB 1.212 29.951 28.738 0.001 0.000 1.405 303 Q HN 0.863 nan 8.270 nan 0.000 0.419 304 D N 0.626 121.035 120.400 0.014 0.000 2.455 304 D HA 0.183 4.824 4.640 0.003 0.000 0.234 304 D C 0.242 176.538 176.300 -0.006 0.000 1.224 304 D CA 0.414 54.425 54.000 0.017 0.000 0.999 304 D CB 0.048 40.858 40.800 0.016 0.000 1.072 304 D HN 0.629 nan 8.370 nan 0.000 0.514 305 N N 0.323 119.014 118.700 -0.016 0.000 2.159 305 N HA 0.124 4.866 4.740 0.003 0.000 0.217 305 N C -0.373 175.081 175.510 -0.093 0.000 1.223 305 N CA -0.534 52.487 53.050 -0.048 0.000 0.896 305 N CB 0.930 39.393 38.487 -0.040 0.000 1.064 305 N HN -0.016 nan 8.380 nan 0.000 0.518 306 S N -0.132 115.508 115.700 -0.100 0.000 2.599 306 S HA 0.613 5.085 4.470 0.003 0.000 0.294 306 S C -1.054 173.384 174.600 -0.269 0.000 1.094 306 S CA -0.799 57.254 58.200 -0.245 0.000 0.931 306 S CB 1.567 64.572 63.200 -0.325 0.000 1.093 306 S HN 0.047 nan 8.310 nan 0.000 0.488 307 R N 0.894 121.135 120.500 -0.433 0.000 2.750 307 R HA 0.553 4.894 4.340 0.003 0.000 0.281 307 R C -1.706 174.261 176.300 -0.555 0.000 0.972 307 R CA -0.502 55.419 56.100 -0.299 0.000 0.912 307 R CB 0.936 31.131 30.300 -0.176 0.000 1.187 307 R HN 0.519 nan 8.270 nan 0.000 0.464 308 F N 0.378 120.345 119.950 0.027 0.000 2.469 308 F HA 0.345 4.874 4.527 0.002 0.000 0.332 308 F C 0.679 176.505 175.800 0.044 0.000 1.103 308 F CA -1.035 56.993 58.000 0.047 0.000 0.979 308 F CB 1.505 40.528 39.000 0.038 0.000 1.137 308 F HN 0.005 nan 8.300 nan 0.000 0.463 309 V N 4.689 124.723 119.914 0.200 0.000 2.788 309 V HA -0.073 4.049 4.120 0.003 0.000 0.307 309 V C 0.576 176.736 176.094 0.109 0.000 1.069 309 V CA -0.242 62.120 62.300 0.104 0.000 1.173 309 V CB 0.034 31.866 31.823 0.015 0.000 0.925 309 V HN 0.352 nan 8.190 nan 0.000 0.492 310 I N 5.307 125.923 120.570 0.077 0.000 2.618 310 I HA 0.118 4.290 4.170 0.003 0.000 0.284 310 I C 1.114 177.273 176.117 0.071 0.000 1.146 310 I CA 0.338 61.683 61.300 0.074 0.000 1.425 310 I CB -0.130 37.905 38.000 0.060 0.000 1.383 310 I HN 0.639 nan 8.210 nan 0.000 0.562 311 R N 3.501 124.056 120.500 0.090 0.000 2.698 311 R HA -0.028 4.314 4.340 0.003 0.000 0.266 311 R C -0.107 176.277 176.300 0.141 0.000 1.026 311 R CA -0.155 56.026 56.100 0.136 0.000 1.102 311 R CB 0.338 30.720 30.300 0.137 0.000 0.978 311 R HN 0.462 nan 8.270 nan 0.000 0.436 312 D N 2.099 122.611 120.400 0.187 0.000 2.456 312 D HA 0.078 4.720 4.640 0.003 0.000 0.219 312 D C 0.377 176.856 176.300 0.298 0.000 1.126 312 D CA -0.227 53.875 54.000 0.170 0.000 0.890 312 D CB 0.531 41.378 40.800 0.078 0.000 1.025 312 D HN 0.320 nan 8.370 nan 0.000 0.511 313 R N 2.328 122.962 120.500 0.223 0.000 2.339 313 R HA 0.084 4.426 4.340 0.003 0.000 0.199 313 R C 0.733 177.147 176.300 0.190 0.000 1.018 313 R CA 0.197 56.427 56.100 0.216 0.000 1.036 313 R CB 0.228 30.607 30.300 0.132 0.000 0.899 313 R HN 0.281 nan 8.270 nan 0.000 0.473 314 N N -0.671 118.144 118.700 0.193 0.000 2.254 314 N HA -0.069 4.673 4.740 0.003 0.000 0.190 314 N C 0.671 176.303 175.510 0.204 0.000 1.107 314 N CA 0.327 53.473 53.050 0.161 0.000 0.869 314 N CB 0.274 38.838 38.487 0.128 0.000 0.983 314 N HN 0.399 nan 8.380 nan 0.000 0.487 315 W N 1.554 122.863 121.300 0.015 0.000 2.580 315 W HA 0.058 4.718 4.660 0.001 0.000 0.287 315 W C 0.262 176.731 176.519 -0.084 0.000 1.175 315 W CA 0.593 57.899 57.345 -0.066 0.000 1.409 315 W CB -0.169 29.211 29.460 -0.132 0.000 1.101 315 W HN -0.038 nan 8.180 nan 0.000 0.558 316 H N 1.821 120.983 119.070 0.154 0.000 2.757 316 H HA 0.094 4.652 4.556 0.004 0.000 0.370 316 H C -1.753 173.578 175.328 0.006 0.000 1.172 316 H CA -0.773 55.304 56.048 0.049 0.000 1.426 316 H CB -0.011 29.815 29.762 0.107 0.000 1.438 316 H HN -0.112 nan 8.280 nan 0.000 0.612 317 P HA 0.007 nan 4.420 nan 0.000 0.269 317 P C 0.109 177.469 177.300 0.099 0.000 1.209 317 P CA -0.276 62.870 63.100 0.077 0.000 0.776 317 P CB 1.104 32.849 31.700 0.075 0.000 0.876 318 K N 1.260 121.707 120.400 0.078 0.000 2.120 318 K HA 0.293 4.615 4.320 0.003 0.000 0.245 318 K C 1.545 178.187 176.600 0.069 0.000 1.024 318 K CA -0.307 56.023 56.287 0.071 0.000 0.906 318 K CB 0.282 32.816 32.500 0.057 0.000 1.051 318 K HN 0.441 nan 8.250 nan 0.000 0.491 319 A N 1.089 123.941 122.820 0.053 0.000 1.855 319 A HA -0.109 4.213 4.320 0.003 0.000 0.215 319 A C 0.812 178.417 177.584 0.035 0.000 1.191 319 A CA 1.105 53.167 52.037 0.041 0.000 0.613 319 A CB -0.243 18.772 19.000 0.025 0.000 0.829 319 A HN 0.427 nan 8.150 nan 0.000 0.442 320 L N 1.891 123.132 121.223 0.031 0.000 2.259 320 L HA 0.457 4.799 4.340 0.003 0.000 0.288 320 L C -0.221 176.673 176.870 0.041 0.000 1.051 320 L CA 0.568 55.421 54.840 0.022 0.000 0.824 320 L CB 0.789 42.856 42.059 0.013 0.000 1.206 320 L HN 0.253 nan 8.230 nan 0.000 0.429 321 T N 2.836 117.424 114.554 0.057 0.000 3.141 321 T HA 0.405 4.757 4.350 0.003 0.000 0.377 321 T C -1.953 172.802 174.700 0.092 0.000 1.258 321 T CA -1.555 60.597 62.100 0.087 0.000 1.263 321 T CB 0.928 69.876 68.868 0.134 0.000 1.066 321 T HN 0.396 nan 8.240 nan 0.000 0.546 322 P HA -0.129 nan 4.420 nan 0.000 0.218 322 P C 0.877 178.214 177.300 0.061 0.000 1.146 322 P CA 1.139 64.263 63.100 0.040 0.000 0.820 322 P CB 0.148 31.860 31.700 0.019 0.000 0.778 323 D N -2.496 117.959 120.400 0.091 0.000 2.264 323 D HA -0.122 4.519 4.640 0.003 0.000 0.208 323 D C 0.475 176.890 176.300 0.192 0.000 0.966 323 D CA 0.762 54.822 54.000 0.100 0.000 0.864 323 D CB -0.635 40.213 40.800 0.079 0.000 0.933 323 D HN 0.230 nan 8.370 nan 0.000 0.499 324 Y N 2.195 122.539 120.300 0.074 0.000 2.676 324 Y HA 0.199 4.751 4.550 0.003 0.000 0.338 324 Y C 1.026 176.983 175.900 0.095 0.000 1.057 324 Y CA -1.116 57.071 58.100 0.145 0.000 1.314 324 Y CB -0.230 38.323 38.460 0.155 0.000 1.164 324 Y HN -0.264 nan 8.280 nan 0.000 0.509 325 K N 1.539 122.011 120.400 0.121 0.000 2.044 325 K HA -0.176 4.146 4.320 0.003 0.000 0.210 325 K C 1.615 178.133 176.600 -0.137 0.000 1.049 325 K CA 2.292 58.564 56.287 -0.026 0.000 0.927 325 K CB -0.075 32.414 32.500 -0.018 0.000 0.713 325 K HN 0.556 nan 8.250 nan 0.000 0.443 326 T N 0.749 115.165 114.554 -0.230 0.000 2.897 326 T HA -0.145 4.206 4.350 0.003 0.000 0.271 326 T C 1.989 176.488 174.700 -0.334 0.000 1.084 326 T CA 1.526 63.471 62.100 -0.259 0.000 1.123 326 T CB -0.293 68.463 68.868 -0.186 0.000 0.865 326 T HN 0.406 nan 8.240 nan 0.000 0.496 327 S N 1.041 116.452 115.700 -0.481 0.000 2.453 327 S HA 0.004 4.475 4.470 0.003 0.000 0.231 327 S C 1.974 176.491 174.600 -0.138 0.000 1.005 327 S CA 0.288 58.310 58.200 -0.296 0.000 0.949 327 S CB -0.699 62.341 63.200 -0.267 0.000 0.774 327 S HN 0.504 nan 8.310 nan 0.000 0.510 328 I N 2.134 122.635 120.570 -0.114 0.000 2.091 328 I HA -0.186 3.986 4.170 0.003 0.000 0.239 328 I C 2.923 179.009 176.117 -0.052 0.000 1.061 328 I CA 1.648 62.910 61.300 -0.062 0.000 1.317 328 I CB -0.490 37.483 38.000 -0.046 0.000 1.031 328 I HN 0.483 nan 8.210 nan 0.000 0.401 329 A N -0.118 122.668 122.820 -0.058 0.000 2.218 329 A HA 0.077 4.399 4.320 0.003 0.000 0.209 329 A C 1.780 179.338 177.584 -0.043 0.000 1.168 329 A CA 0.374 52.385 52.037 -0.043 0.000 0.804 329 A CB -0.205 18.772 19.000 -0.038 0.000 0.834 329 A HN 0.336 nan 8.150 nan 0.000 0.482 330 R N 0.565 121.030 120.500 -0.058 0.000 2.696 330 R HA 0.178 4.519 4.340 0.003 0.000 0.355 330 R C -0.663 175.614 176.300 -0.037 0.000 1.138 330 R CA 0.353 56.424 56.100 -0.049 0.000 1.059 330 R CB 0.396 30.659 30.300 -0.062 0.000 1.380 330 R HN 0.464 nan 8.270 nan 0.000 0.578 331 S N 0.373 116.055 115.700 -0.030 0.000 2.532 331 S HA 0.553 5.025 4.470 0.003 0.000 0.299 331 S C -2.396 172.199 174.600 -0.008 0.000 1.105 331 S CA -1.630 56.561 58.200 -0.015 0.000 1.018 331 S CB 2.147 65.339 63.200 -0.013 0.000 1.021 331 S HN -0.054 nan 8.310 nan 0.000 0.483 332 P HA 0.333 nan 4.420 nan 0.000 0.269 332 P C -0.001 177.301 177.300 0.002 0.000 1.215 332 P CA -0.515 62.585 63.100 -0.000 0.000 0.780 332 P CB 0.671 32.372 31.700 0.003 0.000 0.898 333 R N -0.157 120.345 120.500 0.002 0.000 2.279 333 R HA 0.145 4.487 4.340 0.003 0.000 0.195 333 R C 0.680 176.984 176.300 0.006 0.000 0.905 333 R CA 0.337 56.439 56.100 0.003 0.000 1.044 333 R CB 0.218 30.519 30.300 0.001 0.000 1.056 333 R HN 0.568 nan 8.270 nan 0.000 0.535 334 Q N 0.475 120.278 119.800 0.006 0.000 2.260 334 Q HA 0.416 4.758 4.340 0.003 0.000 0.242 334 Q C -0.287 175.719 176.000 0.010 0.000 0.932 334 Q CA -0.282 55.525 55.803 0.007 0.000 0.891 334 Q CB 1.431 30.173 28.738 0.006 0.000 1.222 334 Q HN 0.070 nan 8.270 nan 0.000 0.453 335 A N 2.190 125.017 122.820 0.012 0.000 2.425 335 A HA 0.319 4.641 4.320 0.003 0.000 0.242 335 A C 0.105 177.697 177.584 0.013 0.000 1.077 335 A CA -0.390 51.655 52.037 0.014 0.000 0.781 335 A CB 0.102 19.111 19.000 0.016 0.000 1.020 335 A HN 0.682 nan 8.150 nan 0.000 0.494 336 L N 1.268 122.501 121.223 0.015 0.000 2.467 336 L HA 0.203 4.545 4.340 0.003 0.000 0.270 336 L C -0.177 176.702 176.870 0.015 0.000 1.205 336 L CA -0.461 54.388 54.840 0.014 0.000 0.828 336 L CB 0.475 42.543 42.059 0.015 0.000 1.101 336 L HN 0.401 nan 8.230 nan 0.000 0.479 337 V N 1.749 121.671 119.914 0.013 0.000 2.406 337 V HA 0.147 4.269 4.120 0.003 0.000 0.272 337 V C 0.352 176.456 176.094 0.017 0.000 1.043 337 V CA -0.368 61.941 62.300 0.015 0.000 0.915 337 V CB 1.290 33.120 31.823 0.012 0.000 0.988 337 V HN 0.780 nan 8.190 nan 0.000 0.466 338 S N 6.401 122.113 115.700 0.020 0.000 2.528 338 S HA 0.640 5.112 4.470 0.003 0.000 0.277 338 S C -0.123 174.491 174.600 0.023 0.000 1.297 338 S CA -0.313 57.901 58.200 0.023 0.000 1.052 338 S CB 0.403 63.619 63.200 0.026 0.000 0.917 338 S HN 0.693 nan 8.310 nan 0.000 0.492 339 I N 0.508 121.092 120.570 0.025 0.000 2.730 339 I HA 0.669 4.840 4.170 0.003 0.000 0.298 339 I C -2.578 173.557 176.117 0.031 0.000 1.089 339 I CA -2.649 58.666 61.300 0.025 0.000 1.041 339 I CB 1.719 39.732 38.000 0.021 0.000 1.235 339 I HN 0.347 nan 8.210 nan 0.000 0.423 340 P HA 0.202 nan 4.420 nan 0.000 0.271 340 P C -1.053 176.271 177.300 0.040 0.000 1.218 340 P CA -0.124 62.998 63.100 0.036 0.000 0.780 340 P CB 0.789 32.507 31.700 0.031 0.000 0.901 341 Q N 0.730 120.561 119.800 0.051 0.000 2.337 341 Q HA 0.332 4.674 4.340 0.003 0.000 0.270 341 Q C 0.519 176.551 176.000 0.052 0.000 1.002 341 Q CA 0.137 55.979 55.803 0.065 0.000 0.888 341 Q CB 0.590 29.388 28.738 0.101 0.000 1.222 341 Q HN 0.652 nan 8.270 nan 0.000 0.400 342 S N 1.111 116.841 115.700 0.051 0.000 2.740 342 S HA 0.373 4.844 4.470 0.003 0.000 0.300 342 S C 0.598 175.226 174.600 0.047 0.000 1.147 342 S CA -0.900 57.324 58.200 0.040 0.000 0.871 342 S CB 0.556 63.773 63.200 0.028 0.000 1.173 342 S HN 0.751 nan 8.310 nan 0.000 0.510 343 I N 1.291 121.882 120.570 0.035 0.000 2.423 343 I HA -0.150 4.022 4.170 0.003 0.000 0.254 343 I C 2.128 178.265 176.117 0.033 0.000 1.151 343 I CA 1.546 62.868 61.300 0.036 0.000 1.421 343 I CB -0.364 37.650 38.000 0.022 0.000 1.079 343 I HN 0.734 nan 8.210 nan 0.000 0.431 344 S N 0.555 116.270 115.700 0.026 0.000 2.359 344 S HA -0.219 4.253 4.470 0.003 0.000 0.224 344 S C 1.725 176.335 174.600 0.016 0.000 1.035 344 S CA 1.932 60.143 58.200 0.017 0.000 1.018 344 S CB -0.205 63.004 63.200 0.015 0.000 0.876 344 S HN 0.540 nan 8.310 nan 0.000 0.448 345 E N 0.169 120.385 120.200 0.027 0.000 2.250 345 E HA 0.008 4.359 4.350 0.003 0.000 0.192 345 E C 2.054 178.668 176.600 0.023 0.000 0.986 345 E CA 1.122 57.532 56.400 0.018 0.000 0.849 345 E CB -0.224 29.494 29.700 0.029 0.000 0.797 345 E HN 0.619 nan 8.360 nan 0.000 0.482 346 T N -1.666 112.946 114.554 0.097 0.000 3.144 346 T HA 0.105 4.457 4.350 0.003 0.000 0.249 346 T C 0.687 175.495 174.700 0.181 0.000 1.089 346 T CA 0.227 62.462 62.100 0.226 0.000 0.989 346 T CB -0.407 68.646 68.868 0.308 0.000 0.992 346 T HN 0.133 nan 8.240 nan 0.000 0.540 347 T N -2.402 112.193 114.554 0.068 0.000 2.888 347 T HA 0.832 5.184 4.350 0.003 0.000 0.288 347 T C -0.021 174.674 174.700 -0.007 0.000 1.063 347 T CA -0.439 61.685 62.100 0.041 0.000 1.010 347 T CB 1.890 70.774 68.868 0.026 0.000 1.214 347 T HN 0.613 nan 8.240 nan 0.000 0.533 348 G N 0.264 109.050 108.800 -0.023 0.000 2.356 348 G HA2 0.598 4.560 3.960 0.003 0.000 0.294 348 G HA3 0.598 4.560 3.960 0.003 0.000 0.294 348 G C -3.190 171.650 174.900 -0.099 0.000 1.423 348 G CA -0.997 44.076 45.100 -0.045 0.000 0.806 348 G HN 0.803 nan 8.290 nan 0.000 0.527 349 P HA 0.282 nan 4.420 nan 0.000 0.274 349 P C -1.050 175.935 177.300 -0.525 0.000 1.231 349 P CA -0.440 62.406 63.100 -0.423 0.000 0.790 349 P CB 1.121 32.410 31.700 -0.685 0.000 0.951 350 N N 1.574 119.940 118.700 -0.557 0.000 2.407 350 N HA 0.199 4.941 4.740 0.003 0.000 0.277 350 N C -0.822 174.387 175.510 -0.503 0.000 0.995 350 N CA -0.504 52.322 53.050 -0.372 0.000 0.903 350 N CB 0.454 38.829 38.487 -0.187 0.000 1.218 350 N HN 0.127 nan 8.380 nan 0.000 0.487 351 F N 1.410 121.368 119.950 0.013 0.000 2.639 351 F HA 0.251 4.780 4.527 0.003 0.000 0.300 351 F C 2.031 177.856 175.800 0.042 0.000 1.109 351 F CA -0.267 57.755 58.000 0.036 0.000 1.335 351 F CB 0.148 39.219 39.000 0.119 0.000 1.014 351 F HN 0.421 nan 8.300 nan 0.000 0.537 352 S N -0.690 115.014 115.700 0.007 0.000 2.402 352 S HA -0.239 4.232 4.470 0.003 0.000 0.233 352 S C 1.264 175.788 174.600 -0.126 0.000 1.030 352 S CA 1.562 59.712 58.200 -0.084 0.000 1.003 352 S CB -0.522 62.506 63.200 -0.286 0.000 0.813 352 S HN 0.595 nan 8.310 nan 0.000 0.477 353 H N -0.593 118.531 119.070 0.090 0.000 2.517 353 H HA 0.359 4.916 4.556 0.003 0.000 0.282 353 H C -0.049 175.255 175.328 -0.041 0.000 1.023 353 H CA -0.618 55.450 56.048 0.034 0.000 1.169 353 H CB 0.105 29.872 29.762 0.009 0.000 1.454 353 H HN 0.151 nan 8.280 nan 0.000 0.556 354 L N 1.688 122.873 121.223 -0.062 0.000 2.416 354 L HA 0.237 4.579 4.340 0.003 0.000 0.272 354 L C 0.897 177.418 176.870 -0.582 0.000 1.161 354 L CA 0.019 54.636 54.840 -0.372 0.000 0.845 354 L CB 0.649 42.399 42.059 -0.515 0.000 1.119 354 L HN 0.196 nan 8.230 nan 0.000 0.464 355 G N 5.156 113.735 108.800 -0.368 0.000 2.530 355 G HA2 0.330 4.292 3.960 0.003 0.000 0.313 355 G HA3 0.330 4.292 3.960 0.003 0.000 0.313 355 G C -0.624 174.145 174.900 -0.219 0.000 0.971 355 G CA -0.395 44.586 45.100 -0.199 0.000 1.237 355 G HN 0.436 nan 8.290 nan 0.000 0.446 356 F N 1.583 121.555 119.950 0.038 0.000 2.399 356 F HA 0.486 5.015 4.527 0.003 0.000 0.342 356 F C 1.329 177.141 175.800 0.020 0.000 1.106 356 F CA -0.400 57.620 58.000 0.033 0.000 1.196 356 F CB 1.153 40.173 39.000 0.032 0.000 1.163 356 F HN 0.477 nan 8.300 nan 0.000 0.547 357 G N 0.494 109.422 108.800 0.213 0.000 2.606 357 G HA2 0.380 4.341 3.960 0.003 0.000 0.252 357 G HA3 0.380 4.341 3.960 0.003 0.000 0.252 357 G C 0.715 175.666 174.900 0.084 0.000 1.206 357 G CA -0.179 44.982 45.100 0.101 0.000 0.861 357 G HN 0.900 nan 8.290 nan 0.000 0.561 358 A N -0.255 122.520 122.820 -0.076 0.000 1.968 358 A HA 0.011 4.332 4.320 0.003 0.000 0.217 358 A C 1.474 178.980 177.584 -0.131 0.000 1.169 358 A CA 1.062 52.985 52.037 -0.191 0.000 0.638 358 A CB -0.250 18.485 19.000 -0.442 0.000 0.812 358 A HN 0.618 nan 8.150 nan 0.000 0.446 359 H N -0.418 118.766 119.070 0.189 0.000 2.488 359 H HA 0.166 4.724 4.556 0.003 0.000 0.294 359 H C 0.185 175.619 175.328 0.176 0.000 1.088 359 H CA -0.278 55.855 56.048 0.140 0.000 1.086 359 H CB -0.036 29.766 29.762 0.066 0.000 1.569 359 H HN 0.386 nan 8.280 nan 0.000 0.548 360 D N 0.339 120.963 120.400 0.374 0.000 2.123 360 D HA -0.144 4.497 4.640 0.003 0.000 0.196 360 D C 1.727 178.261 176.300 0.389 0.000 0.992 360 D CA 1.368 55.572 54.000 0.339 0.000 0.833 360 D CB -0.083 40.909 40.800 0.320 0.000 0.954 360 D HN 0.767 nan 8.370 nan 0.000 0.455 361 H N -2.326 116.884 119.070 0.234 0.000 2.529 361 H HA 0.281 4.838 4.556 0.003 0.000 0.277 361 H C -0.384 175.158 175.328 0.356 0.000 1.004 361 H CA -0.378 55.885 56.048 0.357 0.000 1.167 361 H CB 0.280 30.055 29.762 0.022 0.000 1.445 361 H HN -0.208 nan 8.280 nan 0.000 0.554 362 D N 1.095 121.354 120.400 -0.235 0.000 2.462 362 D HA 0.091 4.733 4.640 0.003 0.000 0.249 362 D C 0.440 176.742 176.300 0.004 0.000 1.117 362 D CA -0.618 53.282 54.000 -0.166 0.000 0.900 362 D CB 0.975 41.608 40.800 -0.278 0.000 1.039 362 D HN 0.196 nan 8.370 nan 0.000 0.516 363 L N 3.052 124.312 121.223 0.061 0.000 2.456 363 L HA -0.036 4.306 4.340 0.003 0.000 0.224 363 L C 1.955 178.905 176.870 0.134 0.000 1.148 363 L CA 0.590 55.463 54.840 0.055 0.000 0.825 363 L CB -0.287 41.805 42.059 0.055 0.000 0.937 363 L HN 0.440 nan 8.230 nan 0.000 0.450 364 L N -1.518 119.772 121.223 0.113 0.000 2.240 364 L HA -0.043 4.298 4.340 0.003 0.000 0.211 364 L C 1.813 178.716 176.870 0.056 0.000 1.106 364 L CA 1.595 56.498 54.840 0.104 0.000 0.793 364 L CB -0.186 41.907 42.059 0.056 0.000 0.927 364 L HN 0.214 nan 8.230 nan 0.000 0.446 365 L N -1.401 119.824 121.223 0.003 0.000 2.948 365 L HA 0.152 4.494 4.340 0.003 0.000 0.259 365 L C 1.444 178.334 176.870 0.032 0.000 1.136 365 L CA 0.070 54.885 54.840 -0.042 0.000 0.959 365 L CB -0.189 41.707 42.059 -0.271 0.000 1.370 365 L HN 0.235 nan 8.230 nan 0.000 0.552 366 N N 0.648 119.396 118.700 0.080 0.000 2.571 366 N HA -0.123 4.618 4.740 0.003 0.000 0.189 366 N C 0.253 175.847 175.510 0.140 0.000 1.154 366 N CA 0.433 53.557 53.050 0.124 0.000 0.907 366 N CB -0.102 38.463 38.487 0.130 0.000 0.977 366 N HN 0.221 nan 8.380 nan 0.000 0.449 372 L N 1.529 122.781 121.223 0.049 0.000 2.357 372 L HA 0.613 4.955 4.340 0.003 0.000 0.273 372 L C -1.839 175.068 176.870 0.062 0.000 1.080 372 L CA -2.074 52.798 54.840 0.054 0.000 0.803 372 L CB 0.959 43.035 42.059 0.028 0.000 1.174 372 L HN 0.271 nan 8.230 nan 0.000 0.443 373 P HA 0.267 nan 4.420 nan 0.000 0.272 373 P C -0.575 176.710 177.300 -0.025 0.000 1.230 373 P CA -0.198 62.933 63.100 0.051 0.000 0.788 373 P CB 0.564 32.302 31.700 0.065 0.000 0.949 374 I N 0.845 121.377 120.570 -0.063 0.000 2.365 374 I HA 0.619 4.791 4.170 0.003 0.000 0.291 374 I C 0.962 176.994 176.117 -0.141 0.000 1.004 374 I CA 0.716 61.969 61.300 -0.079 0.000 1.311 374 I CB 0.645 38.610 38.000 -0.059 0.000 1.401 374 I HN 0.570 nan 8.210 nan 0.000 0.491 375 G N 4.422 113.150 108.800 -0.120 0.000 2.359 375 G HA2 0.014 3.975 3.960 0.003 0.000 0.314 375 G HA3 0.014 3.975 3.960 0.003 0.000 0.314 375 G C -1.426 173.404 174.900 -0.116 0.000 1.364 375 G CA -1.026 43.983 45.100 -0.152 0.000 0.978 375 G HN 0.534 nan 8.290 nan 0.000 0.615 376 E N 0.810 120.937 120.200 -0.122 0.000 2.220 376 E HA 0.288 4.639 4.350 0.003 0.000 0.272 376 E C 0.395 176.963 176.600 -0.053 0.000 1.099 376 E CA -0.101 56.251 56.400 -0.080 0.000 0.907 376 E CB 0.732 30.382 29.700 -0.084 0.000 1.022 376 E HN 0.372 nan 8.360 nan 0.000 0.428 377 R N 3.503 123.992 120.500 -0.019 0.000 2.370 377 R HA 0.278 4.620 4.340 0.003 0.000 0.309 377 R C 0.207 176.540 176.300 0.055 0.000 1.059 377 R CA 0.199 56.308 56.100 0.015 0.000 0.981 377 R CB -0.106 30.204 30.300 0.017 0.000 0.972 377 R HN 0.543 nan 8.270 nan 0.000 0.437 378 I N -0.834 119.791 120.570 0.092 0.000 2.913 378 I HA 0.491 4.663 4.170 0.003 0.000 0.302 378 I C -0.849 175.380 176.117 0.187 0.000 1.246 378 I CA -1.196 60.202 61.300 0.164 0.000 1.010 378 I CB 2.005 40.160 38.000 0.258 0.000 1.259 378 I HN 0.388 nan 8.210 nan 0.000 0.434 379 I N 4.472 125.163 120.570 0.202 0.000 2.359 379 I HA 0.452 4.624 4.170 0.003 0.000 0.294 379 I C -0.652 175.640 176.117 0.291 0.000 0.987 379 I CA -1.012 60.415 61.300 0.212 0.000 1.225 379 I CB 1.977 40.061 38.000 0.140 0.000 1.366 379 I HN 0.325 nan 8.210 nan 0.000 0.466 380 V N 6.372 126.501 119.914 0.357 0.000 2.357 380 V HA 0.769 4.891 4.120 0.003 0.000 0.284 380 V C 0.080 176.415 176.094 0.401 0.000 1.018 380 V CA -0.257 62.306 62.300 0.438 0.000 0.841 380 V CB 1.135 33.273 31.823 0.525 0.000 0.991 380 V HN 0.854 nan 8.190 nan 0.000 0.437 381 A N 3.697 126.629 122.820 0.187 0.000 2.532 381 A HA 1.084 5.405 4.320 0.003 0.000 0.290 381 A C -0.048 177.334 177.584 -0.338 0.000 1.143 381 A CA -0.086 51.829 52.037 -0.203 0.000 0.728 381 A CB 2.234 21.171 19.000 -0.106 0.000 1.317 381 A HN 1.470 nan 8.150 nan 0.000 0.414 382 G N -0.494 107.865 108.800 -0.735 0.000 2.325 382 G HA2 0.521 4.482 3.960 0.003 0.000 0.295 382 G HA3 0.521 4.482 3.960 0.003 0.000 0.295 382 G C -1.565 173.229 174.900 -0.177 0.000 1.274 382 G CA -0.657 44.273 45.100 -0.284 0.000 0.857 382 G HN 0.778 nan 8.290 nan 0.000 0.499 383 R N -0.963 119.510 120.500 -0.044 0.000 2.803 383 R HA 0.707 5.049 4.340 0.003 0.000 0.276 383 R C -1.221 175.052 176.300 -0.045 0.000 0.978 383 R CA -0.625 55.364 56.100 -0.186 0.000 0.939 383 R CB 2.300 32.329 30.300 -0.452 0.000 1.179 383 R HN 0.406 nan 8.270 nan 0.000 0.472 384 V N 4.772 124.663 119.914 -0.039 0.000 2.384 384 V HA 0.431 4.553 4.120 0.003 0.000 0.287 384 V C -0.003 176.057 176.094 -0.057 0.000 1.020 384 V CA -0.558 61.732 62.300 -0.017 0.000 0.850 384 V CB 1.197 33.044 31.823 0.039 0.000 0.987 384 V HN 0.607 nan 8.190 nan 0.000 0.436 385 V N 1.427 121.309 119.914 -0.052 0.000 3.158 385 V HA 0.871 4.993 4.120 0.003 0.000 0.311 385 V C -0.862 175.231 176.094 -0.002 0.000 1.181 385 V CA -0.792 61.487 62.300 -0.034 0.000 1.054 385 V CB 2.347 34.138 31.823 -0.053 0.000 1.085 385 V HN 0.792 nan 8.190 nan 0.000 0.446 386 D N 0.060 120.477 120.400 0.028 0.000 2.442 386 D HA 0.307 4.949 4.640 0.003 0.000 0.254 386 D C 0.680 176.978 176.300 -0.004 0.000 1.069 386 D CA -0.514 53.517 54.000 0.053 0.000 1.017 386 D CB 1.512 42.392 40.800 0.134 0.000 1.172 386 D HN 0.623 nan 8.370 nan 0.000 0.561 387 Q N -1.051 118.704 119.800 -0.075 0.000 2.368 387 Q HA -0.161 4.181 4.340 0.003 0.000 0.210 387 Q C 0.879 176.716 176.000 -0.272 0.000 0.982 387 Q CA 1.287 56.959 55.803 -0.219 0.000 0.884 387 Q CB -0.328 28.222 28.738 -0.314 0.000 0.933 387 Q HN 0.516 nan 8.270 nan 0.000 0.460 388 Y N -0.904 119.386 120.300 -0.017 0.000 2.546 388 Y HA 0.124 4.676 4.550 0.003 0.000 0.287 388 Y C 1.670 177.556 175.900 -0.023 0.000 1.158 388 Y CA 0.679 58.767 58.100 -0.021 0.000 1.307 388 Y CB 0.416 38.865 38.460 -0.019 0.000 1.036 388 Y HN 0.198 nan 8.280 nan 0.000 0.532 389 G N 0.300 109.145 108.800 0.075 0.000 2.157 389 G HA2 -0.299 3.663 3.960 0.003 0.000 0.239 389 G HA3 -0.299 3.663 3.960 0.003 0.000 0.239 389 G C 0.303 175.223 174.900 0.033 0.000 0.982 389 G CA 0.046 45.166 45.100 0.032 0.000 0.650 389 G HN 0.327 nan 8.290 nan 0.000 0.527 390 K N 1.190 121.628 120.400 0.063 0.000 2.249 390 K HA 0.514 4.836 4.320 0.003 0.000 0.280 390 K C -2.358 174.250 176.600 0.014 0.000 1.033 390 K CA -1.887 54.425 56.287 0.041 0.000 0.946 390 K CB 1.210 33.751 32.500 0.068 0.000 1.005 390 K HN 0.033 nan 8.250 nan 0.000 0.469 391 P HA 0.018 nan 4.420 nan 0.000 0.271 391 P C -1.149 176.146 177.300 -0.009 0.000 1.218 391 P CA -0.445 62.629 63.100 -0.045 0.000 0.780 391 P CB 0.795 32.456 31.700 -0.065 0.000 0.901 392 V N 4.474 124.381 119.914 -0.012 0.000 2.284 392 V HA 0.300 4.422 4.120 0.003 0.000 0.274 392 V C -2.173 173.936 176.094 0.024 0.000 1.023 392 V CA -1.853 60.462 62.300 0.025 0.000 0.808 392 V CB 1.004 32.854 31.823 0.046 0.000 1.035 392 V HN 0.525 nan 8.190 nan 0.000 0.445 393 P HA 0.332 nan 4.420 nan 0.000 0.279 393 P C -0.005 177.323 177.300 0.046 0.000 1.252 393 P CA -0.547 62.572 63.100 0.031 0.000 0.811 393 P CB 0.256 31.971 31.700 0.026 0.000 1.035 394 N N -2.672 116.056 118.700 0.047 0.000 2.714 394 N HA -0.167 4.574 4.740 0.003 0.000 0.252 394 N C -0.461 175.109 175.510 0.101 0.000 1.014 394 N CA 0.899 53.986 53.050 0.062 0.000 0.735 394 N CB -1.608 36.905 38.487 0.044 0.000 0.924 394 N HN 0.380 nan 8.380 nan 0.000 0.540 395 T N 0.232 114.848 114.554 0.102 0.000 2.895 395 T HA 0.543 4.895 4.350 0.003 0.000 0.283 395 T C -0.471 174.322 174.700 0.155 0.000 1.014 395 T CA -0.749 61.436 62.100 0.142 0.000 1.037 395 T CB 1.018 69.951 68.868 0.108 0.000 1.006 395 T HN 0.224 nan 8.240 nan 0.000 0.468 396 L N 5.814 127.164 121.223 0.212 0.000 2.278 396 L HA 0.593 4.935 4.340 0.003 0.000 0.287 396 L C -1.024 175.906 176.870 0.100 0.000 1.072 396 L CA -0.033 54.894 54.840 0.145 0.000 0.819 396 L CB 0.456 42.533 42.059 0.029 0.000 1.176 396 L HN 0.351 nan 8.230 nan 0.000 0.435 397 V N 5.326 125.300 119.914 0.099 0.000 2.384 397 V HA 0.525 4.647 4.120 0.003 0.000 0.287 397 V C -0.190 176.027 176.094 0.204 0.000 1.020 397 V CA -0.626 61.756 62.300 0.136 0.000 0.850 397 V CB 1.402 33.275 31.823 0.084 0.000 0.987 397 V HN 0.785 nan 8.190 nan 0.000 0.436 398 E N 4.536 124.816 120.200 0.132 0.000 2.256 398 E HA 0.837 5.188 4.350 0.003 0.000 0.267 398 E C -0.823 175.708 176.600 -0.115 0.000 0.892 398 E CA -0.813 55.634 56.400 0.078 0.000 0.775 398 E CB 2.477 32.240 29.700 0.104 0.000 1.207 398 E HN 0.755 nan 8.360 nan 0.000 0.420 399 M N 0.309 119.744 119.600 -0.276 0.000 2.575 399 M HA 0.774 5.256 4.480 0.003 0.000 0.284 399 M C -1.874 174.366 176.300 -0.101 0.000 1.253 399 M CA -0.717 54.248 55.300 -0.559 0.000 0.861 399 M CB 1.388 33.154 32.600 -1.391 0.000 1.733 399 M HN 0.567 nan 8.290 nan 0.000 0.462 400 W N 0.527 121.663 121.300 -0.274 0.000 3.213 400 W HA 0.834 5.496 4.660 0.004 0.000 0.318 400 W C -1.913 174.615 176.519 0.015 0.000 1.248 400 W CA -0.394 56.881 57.345 -0.116 0.000 1.187 400 W CB 0.833 30.252 29.460 -0.068 0.000 1.403 400 W HN 1.199 nan 8.180 nan 0.000 0.556 401 Q N 1.685 121.559 119.800 0.123 0.000 2.804 401 Q HA 0.782 5.123 4.340 0.003 0.000 0.302 401 Q C -1.431 174.446 176.000 -0.204 0.000 0.885 401 Q CA -1.149 54.622 55.803 -0.054 0.000 0.759 401 Q CB 1.382 30.043 28.738 -0.129 0.000 1.465 401 Q HN 0.990 nan 8.270 nan 0.000 0.432 402 A N 0.981 123.398 122.820 -0.671 0.000 2.239 402 A HA 0.617 4.939 4.320 0.003 0.000 0.303 402 A C -0.199 177.243 177.584 -0.237 0.000 1.114 402 A CA -0.067 51.530 52.037 -0.733 0.000 0.871 402 A CB 0.059 18.506 19.000 -0.921 0.000 1.201 402 A HN 0.837 nan 8.150 nan 0.000 0.506 403 N N -0.686 117.903 118.700 -0.185 0.000 2.328 403 N HA 0.351 5.093 4.740 0.003 0.000 0.277 403 N C 0.890 176.200 175.510 -0.333 0.000 1.286 403 N CA 0.289 53.125 53.050 -0.357 0.000 0.949 403 N CB -0.015 38.347 38.487 -0.209 0.000 1.136 403 N HN 0.624 nan 8.380 nan 0.000 0.550 404 A N -1.439 121.165 122.820 -0.360 0.000 2.070 404 A HA 0.054 4.375 4.320 0.003 0.000 0.220 404 A C 1.830 179.339 177.584 -0.124 0.000 1.159 404 A CA 1.599 53.487 52.037 -0.249 0.000 0.656 404 A CB -1.425 17.439 19.000 -0.226 0.000 0.800 404 A HN 0.818 nan 8.150 nan 0.000 0.453 405 G N -2.246 106.511 108.800 -0.072 0.000 2.939 405 G HA2 0.375 4.337 3.960 0.003 0.000 0.210 405 G HA3 0.375 4.337 3.960 0.003 0.000 0.210 405 G C 1.074 176.085 174.900 0.185 0.000 1.160 405 G CA 0.467 45.593 45.100 0.043 0.000 0.770 405 G HN 1.601 nan 8.290 nan 0.000 0.543 406 G N -0.506 108.350 108.800 0.094 0.000 2.132 406 G HA2 -0.235 3.726 3.960 0.003 0.000 0.228 406 G HA3 -0.235 3.726 3.960 0.003 0.000 0.228 406 G C 0.256 175.363 174.900 0.344 0.000 1.000 406 G CA 0.212 45.430 45.100 0.197 0.000 0.693 406 G HN 0.685 nan 8.290 nan 0.000 0.515 407 R N -0.167 120.446 120.500 0.188 0.000 2.346 407 R HA 0.685 5.026 4.340 0.003 0.000 0.311 407 R C -0.540 175.806 176.300 0.077 0.000 0.983 407 R CA -0.870 55.383 56.100 0.255 0.000 0.880 407 R CB 0.281 30.682 30.300 0.167 0.000 1.100 407 R HN 0.157 nan 8.270 nan 0.000 0.453 408 Y N 2.342 122.730 120.300 0.148 0.000 2.334 408 Y HA 0.345 4.896 4.550 0.003 0.000 0.328 408 Y C 0.819 176.785 175.900 0.110 0.000 1.130 408 Y CA -0.416 57.737 58.100 0.090 0.000 1.163 408 Y CB 1.388 39.862 38.460 0.023 0.000 1.207 408 Y HN 0.413 nan 8.280 nan 0.000 0.471 409 R N 3.942 124.577 120.500 0.225 0.000 3.701 409 R HA 0.097 4.439 4.340 0.003 0.000 0.210 409 R C -1.213 175.177 176.300 0.149 0.000 1.598 409 R CA 0.128 56.293 56.100 0.108 0.000 1.427 409 R CB -0.574 29.694 30.300 -0.054 0.000 1.339 409 R HN 0.659 nan 8.270 nan 0.000 0.720 410 H N 1.585 120.712 119.070 0.096 0.000 2.865 410 H HA 0.155 4.713 4.556 0.003 0.000 0.362 410 H C -0.008 175.354 175.328 0.057 0.000 1.114 410 H CA -0.600 55.479 56.048 0.051 0.000 1.208 410 H CB 1.522 31.296 29.762 0.020 0.000 1.727 410 H HN 0.251 nan 8.280 nan 0.000 0.534 411 K N 2.371 122.788 120.400 0.029 0.000 2.015 411 K HA -0.245 4.077 4.320 0.003 0.000 0.220 411 K C 1.191 177.945 176.600 0.256 0.000 1.055 411 K CA 2.324 58.678 56.287 0.113 0.000 0.951 411 K CB -0.138 32.370 32.500 0.013 0.000 0.725 411 K HN 0.608 nan 8.250 nan 0.000 0.449 412 N N 0.922 119.894 118.700 0.453 0.000 2.585 412 N HA -0.113 4.629 4.740 0.003 0.000 0.188 412 N C 0.036 175.647 175.510 0.168 0.000 1.102 412 N CA 0.009 53.193 53.050 0.224 0.000 0.920 412 N CB -0.027 38.525 38.487 0.108 0.000 0.963 412 N HN 0.171 nan 8.380 nan 0.000 0.447 413 D N 0.625 121.163 120.400 0.229 0.000 2.339 413 D HA 0.123 4.765 4.640 0.003 0.000 0.241 413 D C 0.365 176.809 176.300 0.240 0.000 1.183 413 D CA -0.261 53.898 54.000 0.264 0.000 0.859 413 D CB 0.572 41.578 40.800 0.343 0.000 1.067 413 D HN -0.084 nan 8.370 nan 0.000 0.484 414 R N 3.135 123.773 120.500 0.230 0.000 2.472 414 R HA 0.036 4.377 4.340 0.003 0.000 0.279 414 R C -0.126 176.291 176.300 0.195 0.000 0.953 414 R CA -0.558 55.645 56.100 0.171 0.000 1.088 414 R CB -0.720 29.654 30.300 0.123 0.000 1.197 414 R HN 0.475 nan 8.270 nan 0.000 0.536 415 Y N 2.622 122.992 120.300 0.117 0.000 2.597 415 Y HA -0.079 4.472 4.550 0.003 0.000 0.336 415 Y C 1.725 177.668 175.900 0.071 0.000 1.216 415 Y CA -0.271 57.861 58.100 0.054 0.000 1.463 415 Y CB 0.804 39.261 38.460 -0.005 0.000 1.303 415 Y HN 0.048 nan 8.280 nan 0.000 0.576 416 L N 3.717 124.706 121.223 -0.390 0.000 2.362 416 L HA 0.192 4.534 4.340 0.003 0.000 0.219 416 L C 0.813 177.406 176.870 -0.463 0.000 1.134 416 L CA 0.874 55.501 54.840 -0.355 0.000 0.807 416 L CB -0.978 40.957 42.059 -0.207 0.000 0.927 416 L HN 0.694 nan 8.230 nan 0.000 0.447 417 A N 2.298 124.600 122.820 -0.863 0.000 2.511 417 A HA 0.415 4.737 4.320 0.003 0.000 0.242 417 A C -2.100 175.383 177.584 -0.169 0.000 1.069 417 A CA -0.996 50.788 52.037 -0.423 0.000 0.763 417 A CB -0.619 18.174 19.000 -0.344 0.000 1.001 417 A HN 0.291 nan 8.150 nan 0.000 0.498 418 P HA 0.277 nan 4.420 nan 0.000 0.274 418 P C -0.339 176.960 177.300 -0.001 0.000 1.246 418 P CA -0.245 62.835 63.100 -0.034 0.000 0.795 418 P CB 0.562 32.245 31.700 -0.027 0.000 1.006 419 L N 0.966 122.200 121.223 0.019 0.000 2.439 419 L HA 0.254 4.596 4.340 0.003 0.000 0.261 419 L C 0.926 177.811 176.870 0.024 0.000 1.153 419 L CA -0.089 54.769 54.840 0.030 0.000 0.808 419 L CB 0.237 42.320 42.059 0.040 0.000 1.126 419 L HN 0.367 nan 8.230 nan 0.000 0.460 420 D N 2.468 122.885 120.400 0.028 0.000 2.392 420 D HA 0.212 4.853 4.640 0.003 0.000 0.228 420 D C -1.748 174.597 176.300 0.076 0.000 1.074 420 D CA -2.128 51.897 54.000 0.041 0.000 0.838 420 D CB 1.806 42.620 40.800 0.023 0.000 1.067 420 D HN 0.131 nan 8.370 nan 0.000 0.511 421 P HA -0.141 nan 4.420 nan 0.000 0.217 421 P C -0.013 177.465 177.300 0.297 0.000 1.148 421 P CA 1.137 64.345 63.100 0.179 0.000 0.834 421 P CB 0.205 31.982 31.700 0.129 0.000 0.783 422 N N -2.098 116.746 118.700 0.239 0.000 2.279 422 N HA 0.182 4.923 4.740 0.003 0.000 0.226 422 N C -0.557 175.150 175.510 0.328 0.000 1.126 422 N CA -0.235 53.002 53.050 0.313 0.000 0.846 422 N CB -0.085 38.519 38.487 0.195 0.000 1.050 422 N HN 0.080 nan 8.380 nan 0.000 0.502 423 F N -0.540 119.355 119.950 -0.092 0.000 2.557 423 F HA 0.576 5.104 4.527 0.003 0.000 0.316 423 F C 0.895 176.229 175.800 -0.776 0.000 1.141 423 F CA -0.951 56.888 58.000 -0.269 0.000 0.922 423 F CB 1.509 40.410 39.000 -0.166 0.000 1.194 423 F HN -0.068 nan 8.300 nan 0.000 0.443 424 G N 1.768 109.823 108.800 -1.241 0.000 2.570 424 G HA2 0.370 4.331 3.960 0.003 0.000 0.209 424 G HA3 0.370 4.331 3.960 0.003 0.000 0.209 424 G C 0.978 175.372 174.900 -0.843 0.000 1.168 424 G CA 0.284 44.731 45.100 -1.089 0.000 0.831 424 G HN 1.723 nan 8.290 nan 0.000 0.564 425 G N -1.290 106.798 108.800 -1.187 0.000 2.131 425 G HA2 -0.081 3.881 3.960 0.003 0.000 0.201 425 G HA3 -0.081 3.881 3.960 0.003 0.000 0.201 425 G C -0.195 174.560 174.900 -0.242 0.000 1.000 425 G CA 0.057 44.739 45.100 -0.697 0.000 0.680 425 G HN 0.964 nan 8.290 nan 0.000 0.514 426 V N -0.072 119.713 119.914 -0.216 0.000 2.540 426 V HA 0.925 5.046 4.120 0.003 0.000 0.302 426 V C 0.628 176.682 176.094 -0.066 0.000 1.035 426 V CA 0.087 62.343 62.300 -0.073 0.000 0.873 426 V CB 1.781 33.585 31.823 -0.032 0.000 0.992 426 V HN 1.094 nan 8.190 nan 0.000 0.428 427 G N 3.976 112.721 108.800 -0.092 0.000 2.696 427 G HA2 0.841 4.803 3.960 0.003 0.000 0.295 427 G HA3 0.841 4.803 3.960 0.003 0.000 0.295 427 G C -1.318 173.660 174.900 0.131 0.000 1.398 427 G CA -0.973 44.134 45.100 0.012 0.000 0.920 427 G HN 0.857 nan 8.290 nan 0.000 0.492 428 R N -1.474 119.298 120.500 0.452 0.000 2.668 428 R HA 0.813 5.154 4.340 0.003 0.000 0.272 428 R C -1.406 175.103 176.300 0.347 0.000 1.019 428 R CA -0.872 55.480 56.100 0.419 0.000 0.894 428 R CB 1.580 32.042 30.300 0.271 0.000 1.228 428 R HN 0.951 nan 8.270 nan 0.000 0.460 429 C N 2.676 122.043 119.300 0.112 0.000 3.113 429 C HA 0.554 5.016 4.460 0.003 0.000 0.376 429 C C -1.504 173.333 174.990 -0.255 0.000 1.077 429 C CA -0.774 58.090 59.018 -0.256 0.000 1.253 429 C CB 1.465 28.901 27.740 -0.506 0.000 1.637 429 C HN 0.940 nan 8.230 nan 0.000 0.535 430 L N 5.432 126.377 121.223 -0.464 0.000 2.292 430 L HA 0.622 4.963 4.340 0.003 0.000 0.284 430 L C 1.148 177.951 176.870 -0.111 0.000 1.065 430 L CA 0.783 55.480 54.840 -0.240 0.000 0.806 430 L CB 1.718 43.570 42.059 -0.345 0.000 1.175 430 L HN 0.966 nan 8.230 nan 0.000 0.431 431 T N 0.452 115.008 114.554 0.003 0.000 2.855 431 T HA 0.238 4.590 4.350 0.003 0.000 0.314 431 T C 0.042 174.759 174.700 0.027 0.000 1.077 431 T CA -0.473 61.660 62.100 0.054 0.000 1.095 431 T CB 0.404 69.326 68.868 0.090 0.000 0.987 431 T HN 0.700 nan 8.240 nan 0.000 0.546 432 D N 0.434 120.865 120.400 0.052 0.000 2.506 432 D HA 0.250 4.891 4.640 0.003 0.000 0.272 432 D C 1.237 177.569 176.300 0.053 0.000 1.214 432 D CA -0.896 53.133 54.000 0.049 0.000 1.067 432 D CB 0.092 40.933 40.800 0.069 0.000 1.117 432 D HN 0.388 nan 8.370 nan 0.000 0.578 433 S N -1.201 114.530 115.700 0.052 0.000 2.465 433 S HA -0.125 4.347 4.470 0.003 0.000 0.241 433 S C 0.868 175.497 174.600 0.048 0.000 1.000 433 S CA 0.872 59.098 58.200 0.044 0.000 0.964 433 S CB -0.278 62.946 63.200 0.040 0.000 0.763 433 S HN 0.476 nan 8.310 nan 0.000 0.512 434 D N -0.293 120.157 120.400 0.085 0.000 2.369 434 D HA 0.214 4.856 4.640 0.003 0.000 0.211 434 D C 1.250 177.468 176.300 -0.137 0.000 1.077 434 D CA 0.489 54.526 54.000 0.061 0.000 0.842 434 D CB 0.553 41.519 40.800 0.277 0.000 0.947 434 D HN 0.471 nan 8.370 nan 0.000 0.509 435 G N 1.029 109.779 108.800 -0.084 0.000 2.136 435 G HA2 -0.285 3.676 3.960 0.003 0.000 0.242 435 G HA3 -0.285 3.676 3.960 0.003 0.000 0.242 435 G C -0.116 174.666 174.900 -0.197 0.000 0.989 435 G CA -0.106 44.911 45.100 -0.139 0.000 0.682 435 G HN 0.259 nan 8.290 nan 0.000 0.522 436 Y N -0.054 120.264 120.300 0.030 0.000 2.320 436 Y HA 0.633 5.184 4.550 0.002 0.000 0.324 436 Y C 0.589 176.507 175.900 0.030 0.000 1.190 436 Y CA -0.517 57.579 58.100 -0.007 0.000 1.215 436 Y CB 0.935 39.359 38.460 -0.060 0.000 1.221 436 Y HN 0.446 nan 8.280 nan 0.000 0.486 437 Y N -1.008 119.374 120.300 0.137 0.000 2.609 437 Y HA 0.840 5.391 4.550 0.002 0.000 0.342 437 Y C -1.010 174.884 175.900 -0.009 0.000 1.058 437 Y CA -1.415 56.678 58.100 -0.012 0.000 1.055 437 Y CB 1.821 40.262 38.460 -0.032 0.000 1.292 437 Y HN 0.503 nan 8.280 nan 0.000 0.476 438 S N 1.309 116.963 115.700 -0.077 0.000 2.543 438 S HA 0.799 5.270 4.470 0.003 0.000 0.274 438 S C -2.017 172.487 174.600 -0.159 0.000 1.149 438 S CA -0.694 57.473 58.200 -0.055 0.000 0.866 438 S CB 1.323 64.513 63.200 -0.017 0.000 1.111 438 S HN 0.650 nan 8.310 nan 0.000 0.457 439 F N 0.710 120.860 119.950 0.334 0.000 2.613 439 F HA 0.726 5.254 4.527 0.002 0.000 0.314 439 F C 0.207 176.112 175.800 0.175 0.000 1.075 439 F CA -0.713 57.444 58.000 0.260 0.000 0.945 439 F CB 2.210 41.357 39.000 0.246 0.000 1.310 439 F HN 0.753 nan 8.300 nan 0.000 0.467 440 R N 1.338 122.027 120.500 0.316 0.000 2.476 440 R HA 0.690 5.032 4.340 0.003 0.000 0.305 440 R C -1.159 175.251 176.300 0.185 0.000 0.965 440 R CA 0.020 56.234 56.100 0.191 0.000 0.867 440 R CB 2.023 32.376 30.300 0.089 0.000 1.176 440 R HN 0.902 nan 8.270 nan 0.000 0.447 441 T N 2.960 117.623 114.554 0.181 0.000 2.612 441 T HA 0.543 4.894 4.350 0.003 0.000 0.296 441 T C -1.341 173.420 174.700 0.102 0.000 1.148 441 T CA -0.568 61.645 62.100 0.190 0.000 1.077 441 T CB 0.786 69.773 68.868 0.198 0.000 1.591 441 T HN 0.544 nan 8.240 nan 0.000 0.479 442 I N -0.219 120.358 120.570 0.012 0.000 2.740 442 I HA 0.696 4.867 4.170 0.003 0.000 0.303 442 I C -0.348 175.657 176.117 -0.185 0.000 1.044 442 I CA -1.132 60.085 61.300 -0.139 0.000 1.064 442 I CB 1.629 39.453 38.000 -0.293 0.000 1.249 442 I HN 0.515 nan 8.210 nan 0.000 0.433 443 K N 5.253 125.520 120.400 -0.223 0.000 2.416 443 K HA 0.334 4.656 4.320 0.003 0.000 0.283 443 K C -2.263 174.118 176.600 -0.367 0.000 1.037 443 K CA -1.398 54.667 56.287 -0.370 0.000 0.995 443 K CB 0.514 32.712 32.500 -0.503 0.000 0.938 443 K HN 0.485 nan 8.250 nan 0.000 0.475 444 P HA 0.102 nan 4.420 nan 0.000 0.274 444 P C -0.335 176.811 177.300 -0.256 0.000 1.237 444 P CA -0.405 62.515 63.100 -0.300 0.000 0.793 444 P CB 1.041 32.564 31.700 -0.294 0.000 0.977 445 G N 1.327 110.025 108.800 -0.171 0.000 2.462 445 G HA2 0.546 4.508 3.960 0.003 0.000 0.319 445 G HA3 0.546 4.508 3.960 0.003 0.000 0.319 445 G C -2.673 172.251 174.900 0.040 0.000 1.171 445 G CA -1.637 43.428 45.100 -0.059 0.000 0.920 445 G HN 0.308 nan 8.290 nan 0.000 0.499 446 P HA 0.178 nan 4.420 nan 0.000 0.271 446 P C -1.339 176.203 177.300 0.403 0.000 1.233 446 P CA 0.001 63.263 63.100 0.270 0.000 0.789 446 P CB 0.417 32.272 31.700 0.258 0.000 0.951 447 Y N 1.642 122.102 120.300 0.265 0.000 2.421 447 Y HA 0.476 5.027 4.550 0.002 0.000 0.339 447 Y C -2.829 173.026 175.900 -0.075 0.000 0.996 447 Y CA -2.737 55.390 58.100 0.044 0.000 1.046 447 Y CB 2.027 40.556 38.460 0.116 0.000 1.226 447 Y HN 0.256 nan 8.280 nan 0.000 0.445 448 P HA 0.206 nan 4.420 nan 0.000 0.279 448 P C -1.291 175.551 177.300 -0.764 0.000 1.239 448 P CA 0.162 62.432 63.100 -1.383 0.000 0.789 448 P CB 0.799 31.302 31.700 -1.994 0.000 0.933 449 W N 1.912 122.821 121.300 -0.652 0.000 3.118 449 W HA 0.434 5.095 4.660 0.002 0.000 0.328 449 W C -0.998 175.387 176.519 -0.224 0.000 1.239 449 W CA -1.252 55.898 57.345 -0.325 0.000 1.176 449 W CB 0.577 30.018 29.460 -0.031 0.000 1.433 449 W HN 0.201 nan 8.180 nan 0.000 0.562 450 R N 2.804 123.212 120.500 -0.154 0.000 2.893 450 R HA 0.095 4.437 4.340 0.003 0.000 0.243 450 R C -0.149 175.921 176.300 -0.383 0.000 1.481 450 R CA 0.169 56.113 56.100 -0.260 0.000 1.250 450 R CB -0.069 30.164 30.300 -0.112 0.000 1.213 450 R HN 0.502 nan 8.270 nan 0.000 0.609 451 N N 0.927 119.204 118.700 -0.706 0.000 2.833 451 N HA 0.144 4.886 4.740 0.003 0.000 0.168 451 N C 0.600 175.872 175.510 -0.396 0.000 1.383 451 N CA 0.297 52.950 53.050 -0.662 0.000 1.103 451 N CB 0.143 37.882 38.487 -1.247 0.000 1.235 451 N HN 0.346 nan 8.380 nan 0.000 0.437 452 G N -0.322 108.231 108.800 -0.410 0.000 2.621 452 G HA2 0.283 4.245 3.960 0.003 0.000 0.271 452 G HA3 0.283 4.245 3.960 0.003 0.000 0.271 452 G C -1.778 172.975 174.900 -0.245 0.000 1.236 452 G CA -0.660 44.298 45.100 -0.236 0.000 0.958 452 G HN 0.358 nan 8.290 nan 0.000 0.512 453 P HA -0.004 nan 4.420 nan 0.000 0.223 453 P C 0.491 177.718 177.300 -0.123 0.000 1.151 453 P CA 1.021 64.045 63.100 -0.127 0.000 0.787 453 P CB 0.361 32.019 31.700 -0.071 0.000 0.788 454 N N -0.280 118.358 118.700 -0.103 0.000 2.664 454 N HA 0.076 4.818 4.740 0.003 0.000 0.287 454 N C -1.480 174.041 175.510 0.018 0.000 1.869 454 N CA -0.215 52.827 53.050 -0.013 0.000 0.832 454 N CB -0.278 38.271 38.487 0.103 0.000 1.293 454 N HN -0.297 nan 8.380 nan 0.000 0.498 455 D N 0.493 120.756 120.400 -0.227 0.000 2.225 455 D HA 0.325 4.967 4.640 0.003 0.000 0.248 455 D C -0.723 175.481 176.300 -0.160 0.000 1.096 455 D CA 0.279 54.162 54.000 -0.194 0.000 0.863 455 D CB 0.576 41.016 40.800 -0.601 0.000 1.156 455 D HN 0.259 nan 8.370 nan 0.000 0.450 456 W N 2.329 123.747 121.300 0.198 0.000 2.683 456 W HA 0.341 5.003 4.660 0.003 0.000 0.329 456 W C 0.267 176.977 176.519 0.318 0.000 1.037 456 W CA -0.923 56.580 57.345 0.264 0.000 1.232 456 W CB 1.107 30.628 29.460 0.101 0.000 1.390 456 W HN -0.097 nan 8.180 nan 0.000 0.465 457 R N 2.791 123.578 120.500 0.478 0.000 2.438 457 R HA 0.289 4.631 4.340 0.003 0.000 0.287 457 R C -2.229 174.254 176.300 0.305 0.000 1.077 457 R CA -2.154 54.078 56.100 0.220 0.000 1.034 457 R CB -0.073 30.282 30.300 0.091 0.000 0.993 457 R HN 0.108 nan 8.270 nan 0.000 0.459 458 P HA -0.007 nan 4.420 nan 0.000 0.270 458 P C -0.675 176.856 177.300 0.384 0.000 1.223 458 P CA -0.001 63.226 63.100 0.213 0.000 0.785 458 P CB 0.522 32.266 31.700 0.074 0.000 0.923 459 A N 2.915 125.900 122.820 0.275 0.000 2.546 459 A HA 0.287 4.609 4.320 0.003 0.000 0.243 459 A C 0.261 178.065 177.584 0.367 0.000 1.063 459 A CA 0.625 52.773 52.037 0.185 0.000 0.757 459 A CB -0.748 18.270 19.000 0.029 0.000 0.991 459 A HN 0.748 nan 8.150 nan 0.000 0.503 460 H N -0.120 119.015 119.070 0.109 0.000 3.037 460 H HA 0.619 5.177 4.556 0.003 0.000 0.355 460 H C -1.886 173.291 175.328 -0.250 0.000 1.263 460 H CA -1.132 54.834 56.048 -0.135 0.000 1.129 460 H CB 0.924 30.489 29.762 -0.328 0.000 1.861 460 H HN 0.431 nan 8.280 nan 0.000 0.546 461 I N 2.536 122.893 120.570 -0.356 0.000 2.406 461 I HA 0.173 4.345 4.170 0.003 0.000 0.290 461 I C 0.046 175.909 176.117 -0.424 0.000 0.999 461 I CA -0.652 60.440 61.300 -0.347 0.000 1.124 461 I CB 1.438 39.321 38.000 -0.195 0.000 1.289 461 I HN 0.426 nan 8.210 nan 0.000 0.441 462 H N 5.987 124.686 119.070 -0.619 0.000 2.610 462 H HA 0.343 4.901 4.556 0.003 0.000 0.336 462 H C -1.086 173.712 175.328 -0.883 0.000 1.087 462 H CA 0.328 55.806 56.048 -0.952 0.000 1.405 462 H CB 1.089 29.632 29.762 -2.031 0.000 1.460 462 H HN 0.299 nan 8.280 nan 0.000 0.538 463 F N 0.078 119.738 119.950 -0.484 0.000 2.563 463 F HA 0.461 4.990 4.527 0.004 0.000 0.316 463 F C 0.604 176.394 175.800 -0.016 0.000 1.076 463 F CA -0.638 57.236 58.000 -0.209 0.000 0.921 463 F CB 2.422 41.374 39.000 -0.080 0.000 1.209 463 F HN 0.540 nan 8.300 nan 0.000 0.462 464 G N 2.623 111.588 108.800 0.274 0.000 2.643 464 G HA2 0.718 4.680 3.960 0.003 0.000 0.305 464 G HA3 0.718 4.680 3.960 0.003 0.000 0.305 464 G C -1.867 173.155 174.900 0.203 0.000 1.387 464 G CA -0.570 44.686 45.100 0.260 0.000 0.982 464 G HN 0.424 nan 8.290 nan 0.000 0.501 465 I N 1.611 122.278 120.570 0.163 0.000 2.512 465 I HA 0.229 4.401 4.170 0.003 0.000 0.287 465 I C 1.203 177.387 176.117 0.112 0.000 1.069 465 I CA -0.648 60.730 61.300 0.130 0.000 1.056 465 I CB 2.146 40.212 38.000 0.110 0.000 1.229 465 I HN 0.570 nan 8.210 nan 0.000 0.429 466 S N 4.276 120.054 115.700 0.129 0.000 2.345 466 S HA 0.272 4.744 4.470 0.003 0.000 0.220 466 S C 1.198 175.864 174.600 0.109 0.000 1.031 466 S CA 0.606 58.901 58.200 0.158 0.000 0.996 466 S CB -0.697 62.687 63.200 0.306 0.000 0.882 466 S HN 1.522 nan 8.310 nan 0.000 0.445 467 G N 1.866 110.731 108.800 0.108 0.000 2.796 467 G HA2 -0.153 3.809 3.960 0.003 0.000 0.226 467 G HA3 -0.153 3.809 3.960 0.003 0.000 0.226 467 G C -1.945 172.994 174.900 0.064 0.000 1.381 467 G CA -0.200 44.943 45.100 0.071 0.000 0.867 467 G HN 0.399 nan 8.290 nan 0.000 0.552 468 P HA 0.145 nan 4.420 nan 0.000 0.233 468 P C 0.693 178.005 177.300 0.021 0.000 1.167 468 P CA 1.785 64.931 63.100 0.076 0.000 0.770 468 P CB 0.125 31.938 31.700 0.188 0.000 0.837 469 S N -1.079 114.561 115.700 -0.101 0.000 2.615 469 S HA 0.325 4.797 4.470 0.003 0.000 0.269 469 S C 0.827 175.324 174.600 -0.173 0.000 1.161 469 S CA -0.715 57.386 58.200 -0.165 0.000 0.817 469 S CB 0.247 63.244 63.200 -0.339 0.000 1.131 469 S HN -0.052 nan 8.310 nan 0.000 0.467 470 I N -0.900 119.594 120.570 -0.126 0.000 2.614 470 I HA 0.233 4.405 4.170 0.003 0.000 0.258 470 I C 2.130 178.169 176.117 -0.130 0.000 1.189 470 I CA 1.196 62.446 61.300 -0.083 0.000 1.462 470 I CB -0.619 37.358 38.000 -0.040 0.000 1.092 470 I HN 0.673 nan 8.210 nan 0.000 0.442 471 A N 1.760 124.435 122.820 -0.241 0.000 2.014 471 A HA -0.106 4.215 4.320 0.003 0.000 0.218 471 A C 2.425 179.839 177.584 -0.284 0.000 1.163 471 A CA 1.927 53.800 52.037 -0.274 0.000 0.652 471 A CB -1.104 17.684 19.000 -0.354 0.000 0.808 471 A HN 0.628 nan 8.150 nan 0.000 0.449 472 T N -2.365 111.982 114.554 -0.345 0.000 3.054 472 T HA 0.107 4.458 4.350 0.003 0.000 0.259 472 T C 0.920 175.581 174.700 -0.065 0.000 1.092 472 T CA 0.531 62.513 62.100 -0.197 0.000 1.121 472 T CB -0.362 68.396 68.868 -0.183 0.000 0.912 472 T HN 0.316 nan 8.240 nan 0.000 0.489 473 K N 1.514 121.884 120.400 -0.050 0.000 2.524 473 K HA 0.293 4.615 4.320 0.003 0.000 0.279 473 K C -0.769 175.848 176.600 0.027 0.000 0.993 473 K CA -0.186 56.109 56.287 0.013 0.000 1.030 473 K CB -0.051 32.464 32.500 0.025 0.000 0.891 473 K HN 0.368 nan 8.250 nan 0.000 0.488 474 L N 4.738 125.999 121.223 0.065 0.000 2.518 474 L HA 0.589 4.931 4.340 0.003 0.000 0.257 474 L C -1.686 175.257 176.870 0.121 0.000 0.980 474 L CA -0.526 54.365 54.840 0.084 0.000 0.837 474 L CB 1.732 43.850 42.059 0.099 0.000 1.410 474 L HN 0.783 nan 8.230 nan 0.000 0.410 475 I N 2.615 123.263 120.570 0.130 0.000 2.498 475 I HA 0.639 4.811 4.170 0.003 0.000 0.290 475 I C -0.405 175.794 176.117 0.137 0.000 1.032 475 I CA -0.160 61.240 61.300 0.167 0.000 1.073 475 I CB 2.242 40.367 38.000 0.208 0.000 1.251 475 I HN 0.685 nan 8.210 nan 0.000 0.426 476 T N 4.399 119.028 114.554 0.124 0.000 2.647 476 T HA 0.509 4.861 4.350 0.003 0.000 0.295 476 T C -1.770 172.898 174.700 -0.054 0.000 1.126 476 T CA -0.467 61.668 62.100 0.058 0.000 1.040 476 T CB 1.888 70.808 68.868 0.087 0.000 1.472 476 T HN 0.586 nan 8.240 nan 0.000 0.500 477 Q N 0.910 120.582 119.800 -0.213 0.000 2.372 477 Q HA 0.607 4.948 4.340 0.003 0.000 0.273 477 Q C -1.369 174.145 176.000 -0.810 0.000 1.078 477 Q CA -0.756 54.728 55.803 -0.532 0.000 0.806 477 Q CB 3.061 31.363 28.738 -0.727 0.000 1.332 477 Q HN 0.599 nan 8.270 nan 0.000 0.435 478 L N 1.977 122.623 121.223 -0.961 0.000 2.309 478 L HA 0.545 4.887 4.340 0.003 0.000 0.282 478 L C -1.626 174.513 176.870 -1.220 0.000 1.036 478 L CA -0.466 53.584 54.840 -1.316 0.000 0.806 478 L CB 0.599 41.813 42.059 -1.408 0.000 1.220 478 L HN 0.592 nan 8.230 nan 0.000 0.429 479 Y N 2.992 122.932 120.300 -0.601 0.000 2.598 479 Y HA 0.523 5.075 4.550 0.003 0.000 0.340 479 Y C -0.697 174.841 175.900 -0.603 0.000 1.038 479 Y CA -0.735 57.118 58.100 -0.411 0.000 1.100 479 Y CB 1.436 39.787 38.460 -0.182 0.000 1.281 479 Y HN 0.332 nan 8.280 nan 0.000 0.488 480 F N 0.306 120.242 119.950 -0.023 0.000 2.420 480 F HA 0.286 4.814 4.527 0.002 0.000 0.342 480 F C 0.502 176.318 175.800 0.028 0.000 1.113 480 F CA -1.135 56.795 58.000 -0.117 0.000 1.059 480 F CB 1.051 39.887 39.000 -0.273 0.000 1.128 480 F HN 0.434 nan 8.300 nan 0.000 0.475 481 E N 1.633 121.996 120.200 0.272 0.000 2.608 481 E HA 0.211 4.562 4.350 0.003 0.000 0.259 481 E C 1.206 177.921 176.600 0.192 0.000 0.951 481 E CA 1.166 57.704 56.400 0.229 0.000 0.945 481 E CB 0.196 30.071 29.700 0.292 0.000 0.916 481 E HN 0.922 nan 8.360 nan 0.000 0.477 482 G N 4.126 112.999 108.800 0.121 0.000 2.184 482 G HA2 -0.315 3.647 3.960 0.003 0.000 0.264 482 G HA3 -0.315 3.647 3.960 0.003 0.000 0.264 482 G C 0.106 175.044 174.900 0.064 0.000 0.975 482 G CA 0.250 45.399 45.100 0.082 0.000 0.642 482 G HN 0.736 nan 8.290 nan 0.000 0.536 483 D N 1.510 121.959 120.400 0.081 0.000 2.426 483 D HA 0.196 4.837 4.640 0.003 0.000 0.261 483 D C 0.237 176.547 176.300 0.017 0.000 1.245 483 D CA -0.951 53.082 54.000 0.055 0.000 0.917 483 D CB 1.123 41.983 40.800 0.099 0.000 1.123 483 D HN 0.268 nan 8.370 nan 0.000 0.508 484 P HA -0.113 nan 4.420 nan 0.000 0.225 484 P C 1.668 178.956 177.300 -0.019 0.000 1.148 484 P CA 0.524 63.616 63.100 -0.013 0.000 0.779 484 P CB 0.353 32.041 31.700 -0.021 0.000 0.780 485 L N -1.005 120.211 121.223 -0.012 0.000 2.376 485 L HA -0.043 4.298 4.340 0.003 0.000 0.219 485 L C 2.618 179.465 176.870 -0.039 0.000 1.133 485 L CA 0.444 55.285 54.840 0.001 0.000 0.816 485 L CB -0.591 41.495 42.059 0.046 0.000 0.933 485 L HN -0.121 nan 8.230 nan 0.000 0.449 486 I N 0.902 121.421 120.570 -0.084 0.000 2.091 486 I HA -0.240 3.932 4.170 0.003 0.000 0.239 486 I C -0.178 175.842 176.117 -0.162 0.000 1.061 486 I CA 1.584 62.769 61.300 -0.193 0.000 1.317 486 I CB -1.742 36.137 38.000 -0.202 0.000 1.031 486 I HN 0.249 nan 8.210 nan 0.000 0.401 487 P HA -0.147 nan 4.420 nan 0.000 0.222 487 P C 1.466 178.735 177.300 -0.051 0.000 1.147 487 P CA 1.682 64.738 63.100 -0.072 0.000 0.790 487 P CB -0.100 31.572 31.700 -0.047 0.000 0.780 488 M N -1.895 117.686 119.600 -0.032 0.000 2.428 488 M HA 0.079 4.560 4.480 0.003 0.000 0.239 488 M C 0.810 177.125 176.300 0.024 0.000 1.121 488 M CA -0.091 55.210 55.300 0.003 0.000 1.019 488 M CB 0.006 32.622 32.600 0.027 0.000 1.485 488 M HN -0.107 nan 8.290 nan 0.000 0.484 489 C N 2.556 121.849 119.300 -0.011 0.000 2.415 489 C HA 0.261 4.723 4.460 0.003 0.000 0.369 489 C C -1.161 173.836 174.990 0.011 0.000 1.279 489 C CA -1.593 57.441 59.018 0.028 0.000 1.886 489 C CB 0.541 28.235 27.740 -0.076 0.000 2.468 489 C HN 0.254 nan 8.230 nan 0.000 0.553 490 P HA -0.055 nan 4.420 nan 0.000 0.219 490 P C 1.472 178.775 177.300 0.004 0.000 1.150 490 P CA 1.406 64.558 63.100 0.088 0.000 0.814 490 P CB 0.026 31.830 31.700 0.172 0.000 0.787 491 I N -1.182 119.313 120.570 -0.125 0.000 2.252 491 I HA -0.182 3.990 4.170 0.003 0.000 0.245 491 I C 2.169 178.173 176.117 -0.189 0.000 1.102 491 I CA 1.283 62.369 61.300 -0.357 0.000 1.385 491 I CB -0.697 36.932 38.000 -0.619 0.000 1.064 491 I HN -0.168 nan 8.210 nan 0.000 0.414 492 V N 1.045 120.846 119.914 -0.188 0.000 2.343 492 V HA -0.275 3.847 4.120 0.003 0.000 0.247 492 V C 2.200 178.220 176.094 -0.122 0.000 1.051 492 V CA 1.815 63.997 62.300 -0.197 0.000 1.036 492 V CB -0.631 30.977 31.823 -0.359 0.000 0.654 492 V HN 0.388 nan 8.190 nan 0.000 0.451 493 K N 0.788 121.135 120.400 -0.089 0.000 2.504 493 K HA -0.071 4.251 4.320 0.003 0.000 0.195 493 K C 2.133 178.721 176.600 -0.019 0.000 1.036 493 K CA 1.109 57.366 56.287 -0.050 0.000 0.984 493 K CB -0.222 32.261 32.500 -0.028 0.000 0.788 493 K HN 0.657 nan 8.250 nan 0.000 0.488 494 S N 0.701 116.397 115.700 -0.006 0.000 2.469 494 S HA -0.086 4.386 4.470 0.003 0.000 0.238 494 S C 0.843 175.446 174.600 0.006 0.000 0.998 494 S CA 0.484 58.708 58.200 0.040 0.000 0.957 494 S CB -0.408 62.842 63.200 0.083 0.000 0.764 494 S HN 0.161 nan 8.310 nan 0.000 0.514 495 I N 1.832 122.377 120.570 -0.043 0.000 2.301 495 I HA 0.345 4.517 4.170 0.003 0.000 0.292 495 I C 1.368 177.422 176.117 -0.105 0.000 1.046 495 I CA -0.345 60.896 61.300 -0.098 0.000 1.282 495 I CB 1.241 39.140 38.000 -0.168 0.000 1.409 495 I HN 0.196 nan 8.210 nan 0.000 0.484 496 A N 5.345 128.114 122.820 -0.086 0.000 1.930 496 A HA -0.152 4.170 4.320 0.003 0.000 0.217 496 A C 1.124 178.654 177.584 -0.090 0.000 1.175 496 A CA 0.966 52.965 52.037 -0.063 0.000 0.627 496 A CB -0.398 18.589 19.000 -0.022 0.000 0.815 496 A HN 0.811 nan 8.150 nan 0.000 0.443 497 N N 0.204 118.806 118.700 -0.163 0.000 2.419 497 N HA 0.224 4.966 4.740 0.003 0.000 0.264 497 N C -1.744 173.632 175.510 -0.224 0.000 1.031 497 N CA -1.784 51.164 53.050 -0.170 0.000 0.951 497 N CB 1.512 39.913 38.487 -0.142 0.000 1.101 497 N HN -0.024 nan 8.380 nan 0.000 0.488 498 P HA -0.162 nan 4.420 nan 0.000 0.218 498 P C 0.361 177.597 177.300 -0.106 0.000 1.148 498 P CA 1.332 64.371 63.100 -0.101 0.000 0.822 498 P CB 0.338 32.009 31.700 -0.048 0.000 0.784 499 E N 0.248 120.397 120.200 -0.085 0.000 2.110 499 E HA -0.108 4.244 4.350 0.003 0.000 0.193 499 E C 2.302 178.824 176.600 -0.130 0.000 0.988 499 E CA 1.544 57.943 56.400 -0.001 0.000 0.804 499 E CB -0.872 28.951 29.700 0.205 0.000 0.745 499 E HN 0.206 nan 8.360 nan 0.000 0.458 500 A N 0.369 122.831 122.820 -0.596 0.000 1.930 500 A HA -0.123 4.199 4.320 0.003 0.000 0.217 500 A C 2.417 179.777 177.584 -0.374 0.000 1.175 500 A CA 1.064 52.545 52.037 -0.927 0.000 0.627 500 A CB -0.549 17.353 19.000 -1.831 0.000 0.815 500 A HN 0.142 nan 8.150 nan 0.000 0.443 501 V N 0.090 119.844 119.914 -0.267 0.000 2.332 501 V HA -0.282 3.840 4.120 0.003 0.000 0.248 501 V C 2.681 178.752 176.094 -0.038 0.000 1.055 501 V CA 2.026 64.247 62.300 -0.131 0.000 1.038 501 V CB -0.774 30.974 31.823 -0.124 0.000 0.651 501 V HN 0.525 nan 8.190 nan 0.000 0.450 502 Q N -0.176 119.607 119.800 -0.028 0.000 2.197 502 Q HA -0.257 4.085 4.340 0.003 0.000 0.207 502 Q C 2.222 178.264 176.000 0.070 0.000 0.984 502 Q CA 1.574 57.395 55.803 0.029 0.000 0.869 502 Q CB -0.429 28.332 28.738 0.039 0.000 0.906 502 Q HN 0.693 nan 8.270 nan 0.000 0.426 503 Q N -0.395 119.447 119.800 0.070 0.000 2.437 503 Q HA -0.007 4.335 4.340 0.003 0.000 0.210 503 Q C 1.520 177.614 176.000 0.157 0.000 0.972 503 Q CA 0.417 56.280 55.803 0.101 0.000 0.903 503 Q CB 0.197 29.010 28.738 0.126 0.000 0.967 503 Q HN 0.368 nan 8.270 nan 0.000 0.486 504 L N 0.135 121.458 121.223 0.168 0.000 2.607 504 L HA 0.214 4.556 4.340 0.003 0.000 0.228 504 L C 0.385 177.350 176.870 0.158 0.000 1.123 504 L CA -0.084 54.893 54.840 0.227 0.000 0.890 504 L CB 0.407 42.576 42.059 0.183 0.000 1.103 504 L HN 0.095 nan 8.230 nan 0.000 0.468 505 I N 1.070 121.740 120.570 0.166 0.000 2.297 505 I HA 0.253 4.425 4.170 0.003 0.000 0.291 505 I C 0.656 176.844 176.117 0.118 0.000 1.033 505 I CA -0.362 60.993 61.300 0.093 0.000 1.253 505 I CB 1.291 39.350 38.000 0.098 0.000 1.396 505 I HN -0.036 nan 8.210 nan 0.000 0.476 506 A N 8.108 130.914 122.820 -0.024 0.000 2.440 506 A HA 0.362 4.684 4.320 0.003 0.000 0.251 506 A C 0.017 177.760 177.584 0.265 0.000 1.089 506 A CA -0.436 51.661 52.037 0.101 0.000 0.779 506 A CB 0.250 19.136 19.000 -0.190 0.000 1.022 506 A HN 0.595 nan 8.150 nan 0.000 0.492 507 K N 2.278 122.848 120.400 0.284 0.000 2.156 507 K HA 0.330 4.651 4.320 0.003 0.000 0.271 507 K C -0.460 176.220 176.600 0.132 0.000 0.995 507 K CA -0.766 55.655 56.287 0.222 0.000 0.890 507 K CB 1.739 34.312 32.500 0.121 0.000 1.073 507 K HN 0.608 nan 8.250 nan 0.000 0.454 508 L N 1.982 123.187 121.223 -0.031 0.000 2.490 508 L HA -0.010 4.332 4.340 0.003 0.000 0.274 508 L C -0.124 176.610 176.870 -0.226 0.000 1.201 508 L CA 0.819 55.383 54.840 -0.460 0.000 0.869 508 L CB 0.151 42.014 42.059 -0.326 0.000 1.123 508 L HN 0.537 nan 8.230 nan 0.000 0.484 509 D N 4.827 125.068 120.400 -0.264 0.000 2.412 509 D HA 0.172 4.814 4.640 0.003 0.000 0.276 509 D C 0.856 177.096 176.300 -0.100 0.000 1.196 509 D CA -0.359 53.575 54.000 -0.110 0.000 0.905 509 D CB 0.635 41.407 40.800 -0.047 0.000 1.081 509 D HN 0.519 nan 8.370 nan 0.000 0.502 510 M N 0.963 120.509 119.600 -0.089 0.000 2.202 510 M HA -0.134 4.348 4.480 0.003 0.000 0.262 510 M C 1.316 177.589 176.300 -0.044 0.000 1.063 510 M CA 0.948 56.209 55.300 -0.066 0.000 1.097 510 M CB -0.738 31.831 32.600 -0.052 0.000 1.382 510 M HN 0.358 nan 8.290 nan 0.000 0.413 511 N N 0.519 119.196 118.700 -0.038 0.000 2.223 511 N HA -0.162 4.580 4.740 0.003 0.000 0.185 511 N C 1.195 176.687 175.510 -0.031 0.000 1.016 511 N CA 1.143 54.174 53.050 -0.030 0.000 0.863 511 N CB -0.487 37.984 38.487 -0.027 0.000 0.983 511 N HN 0.402 nan 8.380 nan 0.000 0.429 512 N N 0.200 118.881 118.700 -0.032 0.000 2.280 512 N HA 0.154 4.896 4.740 0.003 0.000 0.192 512 N C -0.313 175.188 175.510 -0.015 0.000 1.109 512 N CA -0.184 52.850 53.050 -0.027 0.000 0.855 512 N CB 0.300 38.772 38.487 -0.025 0.000 0.974 512 N HN 0.152 nan 8.380 nan 0.000 0.482 513 A N 0.108 122.916 122.820 -0.020 0.000 2.386 513 A HA 0.359 4.681 4.320 0.003 0.000 0.248 513 A C -0.246 177.335 177.584 -0.005 0.000 1.082 513 A CA -0.271 51.760 52.037 -0.011 0.000 0.789 513 A CB 0.179 19.164 19.000 -0.026 0.000 1.025 513 A HN 0.267 nan 8.150 nan 0.000 0.490 514 N N 1.787 120.489 118.700 0.003 0.000 2.485 514 N HA 0.397 5.139 4.740 0.003 0.000 0.243 514 N C -2.859 172.652 175.510 0.001 0.000 0.987 514 N CA -1.496 51.557 53.050 0.004 0.000 0.940 514 N CB 0.942 39.436 38.487 0.012 0.000 1.122 514 N HN 0.278 nan 8.380 nan 0.000 0.509 515 P HA -0.020 nan 4.420 nan 0.000 0.264 515 P C 0.461 177.760 177.300 -0.001 0.000 1.179 515 P CA 0.239 63.337 63.100 -0.004 0.000 0.763 515 P CB 0.390 32.087 31.700 -0.005 0.000 0.806 516 M N -0.418 119.181 119.600 -0.002 0.000 2.762 516 M HA -0.261 4.221 4.480 0.003 0.000 0.190 516 M C 0.262 176.563 176.300 0.001 0.000 0.586 516 M CA 1.385 56.684 55.300 -0.001 0.000 0.620 516 M CB -2.000 30.599 32.600 -0.001 0.000 2.269 516 M HN 0.517 nan 8.290 nan 0.000 0.563 517 D N -0.595 119.807 120.400 0.003 0.000 2.846 517 D HA 0.233 4.874 4.640 0.003 0.000 0.200 517 D C 0.045 176.352 176.300 0.012 0.000 1.421 517 D CA 1.615 55.620 54.000 0.008 0.000 1.400 517 D CB 0.771 41.577 40.800 0.010 0.000 1.461 517 D HN 0.587 nan 8.370 nan 0.000 0.352 518 C N 0.675 119.985 119.300 0.016 0.000 3.285 518 C HA 0.777 5.239 4.460 0.003 0.000 0.325 518 C C -0.127 174.878 174.990 0.025 0.000 1.304 518 C CA -1.267 57.767 59.018 0.027 0.000 1.319 518 C CB 0.408 28.174 27.740 0.043 0.000 1.640 518 C HN 0.305 nan 8.230 nan 0.000 0.477 519 L N 1.666 122.910 121.223 0.036 0.000 2.472 519 L HA 0.834 5.175 4.340 0.003 0.000 0.256 519 L C 0.650 177.546 176.870 0.044 0.000 1.111 519 L CA -0.113 54.734 54.840 0.013 0.000 0.800 519 L CB 1.113 43.177 42.059 0.008 0.000 1.286 519 L HN 1.111 nan 8.230 nan 0.000 0.479 520 A N -0.071 122.730 122.820 -0.032 0.000 2.549 520 A HA 0.703 5.024 4.320 0.003 0.000 0.297 520 A C -1.942 175.585 177.584 -0.095 0.000 1.061 520 A CA -0.352 51.708 52.037 0.038 0.000 0.690 520 A CB 1.163 20.182 19.000 0.032 0.000 1.287 520 A HN 0.474 nan 8.150 nan 0.000 0.402 521 Y N 0.175 120.557 120.300 0.136 0.000 2.446 521 Y HA 0.692 5.243 4.550 0.002 0.000 0.345 521 Y C 0.362 176.338 175.900 0.127 0.000 0.984 521 Y CA -0.462 57.724 58.100 0.143 0.000 1.058 521 Y CB 2.097 40.672 38.460 0.191 0.000 1.220 521 Y HN 0.761 nan 8.280 nan 0.000 0.455 522 R N 2.765 123.409 120.500 0.239 0.000 2.294 522 R HA 0.484 4.825 4.340 0.003 0.000 0.319 522 R C -2.220 174.246 176.300 0.276 0.000 0.984 522 R CA -0.556 55.655 56.100 0.186 0.000 0.861 522 R CB 0.222 30.588 30.300 0.109 0.000 1.104 522 R HN 0.531 nan 8.270 nan 0.000 0.451 523 F N 4.519 124.510 119.950 0.069 0.000 2.716 523 F HA 0.416 4.944 4.527 0.002 0.000 0.354 523 F C -1.287 174.559 175.800 0.077 0.000 1.168 523 F CA -1.009 57.011 58.000 0.033 0.000 1.045 523 F CB 1.159 40.133 39.000 -0.042 0.000 1.311 523 F HN 0.548 nan 8.300 nan 0.000 0.477 524 D N 6.198 126.415 120.400 -0.305 0.000 2.193 524 D HA 0.520 5.162 4.640 0.003 0.000 0.249 524 D C -0.284 175.673 176.300 -0.572 0.000 1.034 524 D CA 0.054 53.882 54.000 -0.287 0.000 0.902 524 D CB 2.504 43.219 40.800 -0.142 0.000 1.182 524 D HN 0.393 nan 8.370 nan 0.000 0.436 525 I N 0.690 121.040 120.570 -0.368 0.000 2.509 525 I HA 0.284 4.456 4.170 0.003 0.000 0.293 525 I C -0.591 175.435 176.117 -0.153 0.000 1.020 525 I CA -0.992 60.111 61.300 -0.329 0.000 1.088 525 I CB 2.205 40.051 38.000 -0.256 0.000 1.267 525 I HN -0.076 nan 8.210 nan 0.000 0.430 526 V N 6.717 126.563 119.914 -0.113 0.000 2.378 526 V HA 0.476 4.597 4.120 0.003 0.000 0.288 526 V C 0.039 176.126 176.094 -0.012 0.000 1.016 526 V CA -0.531 61.735 62.300 -0.057 0.000 0.840 526 V CB 1.325 33.111 31.823 -0.062 0.000 0.994 526 V HN 0.491 nan 8.190 nan 0.000 0.431 527 L N 3.641 124.870 121.223 0.010 0.000 2.365 527 L HA 0.634 4.976 4.340 0.003 0.000 0.267 527 L C 0.622 177.528 176.870 0.061 0.000 1.033 527 L CA -1.115 53.752 54.840 0.045 0.000 0.802 527 L CB 1.226 43.316 42.059 0.052 0.000 1.267 527 L HN 0.549 nan 8.230 nan 0.000 0.457 528 R N 0.389 120.942 120.500 0.089 0.000 2.583 528 R HA 0.095 4.437 4.340 0.003 0.000 0.274 528 R C 0.317 176.740 176.300 0.205 0.000 0.998 528 R CA 0.016 56.194 56.100 0.129 0.000 1.081 528 R CB -0.161 30.236 30.300 0.162 0.000 0.940 528 R HN 0.792 nan 8.270 nan 0.000 0.413 529 G N 1.878 110.732 108.800 0.090 0.000 2.340 529 G HA2 -0.037 3.925 3.960 0.003 0.000 0.245 529 G HA3 -0.037 3.925 3.960 0.003 0.000 0.245 529 G C -0.537 174.553 174.900 0.316 0.000 1.294 529 G CA -0.324 44.834 45.100 0.097 0.000 0.896 529 G HN 0.577 nan 8.290 nan 0.000 0.522 530 Q N 1.224 121.210 119.800 0.310 0.000 2.290 530 Q HA 0.536 4.877 4.340 0.003 0.000 0.259 530 Q C 0.335 176.247 176.000 -0.148 0.000 0.941 530 Q CA -0.875 54.854 55.803 -0.124 0.000 0.912 530 Q CB 0.917 29.609 28.738 -0.078 0.000 1.244 530 Q HN 0.778 nan 8.270 nan 0.000 0.441 531 R N 0.289 120.616 120.500 -0.289 0.000 2.888 531 R HA 0.791 5.133 4.340 0.003 0.000 0.264 531 R C -1.210 174.915 176.300 -0.292 0.000 1.045 531 R CA -0.877 55.048 56.100 -0.292 0.000 0.962 531 R CB 0.717 30.886 30.300 -0.217 0.000 1.210 531 R HN 0.372 nan 8.270 nan 0.000 0.479 532 K N 0.421 120.677 120.400 -0.240 0.000 2.118 532 K HA 0.319 4.641 4.320 0.003 0.000 0.264 532 K C 0.262 176.711 176.600 -0.252 0.000 1.000 532 K CA -0.153 56.011 56.287 -0.204 0.000 0.929 532 K CB 0.550 32.963 32.500 -0.146 0.000 1.021 532 K HN 0.786 nan 8.250 nan 0.000 0.463 533 T N -0.377 114.046 114.554 -0.219 0.000 2.802 533 T HA 0.468 4.819 4.350 0.003 0.000 0.305 533 T C 0.084 174.663 174.700 -0.202 0.000 1.053 533 T CA 0.417 62.367 62.100 -0.250 0.000 1.058 533 T CB 0.044 68.833 68.868 -0.132 0.000 0.988 533 T HN 1.238 nan 8.240 nan 0.000 0.539 534 H N -1.770 117.279 119.070 -0.036 0.000 3.112 534 H HA 0.392 4.950 4.556 0.003 0.000 0.347 534 H C -0.460 174.909 175.328 0.068 0.000 1.188 534 H CA -2.455 53.537 56.048 -0.094 0.000 1.240 534 H CB -0.528 29.202 29.762 -0.052 0.000 1.920 534 H HN 0.607 nan 8.280 nan 0.000 0.535 535 F N -0.757 119.293 119.950 0.167 0.000 3.097 535 F HA -0.267 4.262 4.527 0.003 0.000 0.278 535 F C 0.534 176.384 175.800 0.083 0.000 0.917 535 F CA 1.282 59.338 58.000 0.093 0.000 0.962 535 F CB -1.620 37.412 39.000 0.052 0.000 0.964 535 F HN 0.715 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.306 120.200 0.176 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440