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 1fch_1_B DATA FIRST_RESID 285 DATA SEQUENCE KGYQFEEENP LRDHPQPFEE GLRRLQEGDL PNAVLLFEAA VQQDPKHMEA DATA SEQUENCE WQYLGTTQAE NEQELLAISA LRRCLELKPD NQTALMALAV SFTNESLQRQ DATA SEQUENCE ACEILRDWLR YTPAYAHLVT PXXXXXXXXX XXXXXRILGS LLSDSLFLEV DATA SEQUENCE KELFLAAVRL DPTSIDPDVQ CGLGVLFNLS GEYDKAVDCF TAALSVRPND DATA SEQUENCE YLLWNKLGAT LANGNQSEEA VAAYRRALEL QPGYIRSRYN LGISCINLGA DATA SEQUENCE HREAVEHFLE ALNMQRKSXX XXXXXGAMSE NIWSTLRLAL SMLGQSDAYG DATA SEQUENCE AADARDLSTL LTMFGLPQ 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 285 K HA 0.000 nan 4.320 nan 0.000 0.191 285 K C 0.000 176.638 176.600 0.064 0.000 0.988 285 K CA 0.000 56.314 56.287 0.044 0.000 0.838 285 K CB 0.000 32.525 32.500 0.042 0.000 1.064 286 G N 1.453 110.290 108.800 0.060 0.000 2.828 286 G HA2 -0.335 3.625 3.960 0.000 0.000 0.463 286 G HA3 -0.335 3.625 3.960 0.000 0.000 0.463 286 G C -0.852 174.102 174.900 0.089 0.000 1.394 286 G CA -0.416 44.740 45.100 0.094 0.000 0.862 286 G HN 0.357 nan 8.290 nan 0.000 0.540 287 Y N 1.419 121.715 120.300 -0.006 0.000 2.632 287 Y HA 0.324 4.874 4.550 0.000 0.000 0.329 287 Y C 1.056 176.801 175.900 -0.258 0.000 1.174 287 Y CA 0.445 58.453 58.100 -0.154 0.000 1.469 287 Y CB 0.590 38.918 38.460 -0.220 0.000 1.242 287 Y HN 0.446 nan 8.280 nan 0.000 0.540 288 Q N 7.689 127.166 119.800 -0.540 0.000 2.389 288 Q HA 0.136 4.476 4.340 0.000 0.000 0.244 288 Q C -0.980 174.847 176.000 -0.288 0.000 1.056 288 Q CA -0.085 55.558 55.803 -0.267 0.000 0.908 288 Q CB 0.023 28.637 28.738 -0.207 0.000 1.273 288 Q HN 0.578 nan 8.270 nan 0.000 0.471 289 F N 1.079 121.131 119.950 0.170 0.000 2.459 289 F HA 0.012 4.539 4.527 0.000 0.000 0.346 289 F C 1.313 177.184 175.800 0.118 0.000 1.128 289 F CA -0.489 57.656 58.000 0.242 0.000 1.268 289 F CB 0.515 39.655 39.000 0.232 0.000 1.161 289 F HN 0.344 nan 8.300 nan 0.000 0.583 290 E N 2.266 122.655 120.200 0.316 0.000 2.328 290 E HA -0.024 4.326 4.350 0.000 0.000 0.265 290 E C 0.724 177.421 176.600 0.161 0.000 1.057 290 E CA 0.288 56.795 56.400 0.179 0.000 0.916 290 E CB 0.290 30.081 29.700 0.152 0.000 0.993 290 E HN 0.554 nan 8.360 nan 0.000 0.446 291 E N 3.626 123.896 120.200 0.117 0.000 2.153 291 E HA -0.176 4.174 4.350 0.000 0.000 0.194 291 E C 0.209 176.849 176.600 0.066 0.000 0.988 291 E CA 1.401 57.855 56.400 0.090 0.000 0.811 291 E CB 0.064 29.805 29.700 0.068 0.000 0.746 291 E HN 0.700 nan 8.360 nan 0.000 0.466 292 E N 2.320 122.556 120.200 0.060 0.000 2.597 292 E HA 0.105 4.455 4.350 0.000 0.000 0.235 292 E C -0.484 176.145 176.600 0.048 0.000 1.155 292 E CA -0.363 56.064 56.400 0.046 0.000 1.199 292 E CB -0.452 29.270 29.700 0.037 0.000 1.409 292 E HN -0.020 nan 8.360 nan 0.000 0.453 293 N N 2.130 120.861 118.700 0.052 0.000 2.500 293 N HA 0.243 4.984 4.740 0.000 0.000 0.236 293 N C -2.025 173.505 175.510 0.033 0.000 1.022 293 N CA -2.368 50.711 53.050 0.049 0.000 0.935 293 N CB 1.867 40.392 38.487 0.063 0.000 1.147 293 N HN 0.012 nan 8.380 nan 0.000 0.512 294 P HA -0.045 nan 4.420 nan 0.000 0.216 294 P C 0.864 178.181 177.300 0.029 0.000 1.150 294 P CA 1.086 64.200 63.100 0.023 0.000 0.837 294 P CB 0.346 32.058 31.700 0.019 0.000 0.786 295 L N -1.456 119.784 121.223 0.027 0.000 2.612 295 L HA 0.203 4.543 4.340 0.000 0.000 0.230 295 L C 2.315 179.215 176.870 0.050 0.000 1.140 295 L CA -0.069 54.797 54.840 0.044 0.000 0.896 295 L CB -0.492 41.564 42.059 -0.004 0.000 1.065 295 L HN -0.148 nan 8.230 nan 0.000 0.447 296 R N 1.157 121.675 120.500 0.031 0.000 2.154 296 R HA -0.189 4.151 4.340 0.000 0.000 0.248 296 R C 0.674 176.987 176.300 0.022 0.000 1.155 296 R CA 1.637 57.748 56.100 0.018 0.000 0.979 296 R CB -0.042 30.263 30.300 0.008 0.000 0.869 296 R HN 0.322 nan 8.270 nan 0.000 0.452 297 D N -0.982 119.438 120.400 0.034 0.000 2.593 297 D HA 0.009 4.649 4.640 0.000 0.000 0.241 297 D C -0.695 175.625 176.300 0.033 0.000 1.257 297 D CA -0.237 53.777 54.000 0.023 0.000 0.828 297 D CB -0.019 40.782 40.800 0.002 0.000 1.049 297 D HN 0.337 nan 8.370 nan 0.000 0.490 298 H N 1.297 120.357 119.070 -0.016 0.000 2.897 298 H HA 0.035 4.592 4.556 0.000 0.000 0.347 298 H C -1.375 173.949 175.328 -0.007 0.000 1.068 298 H CA -0.554 55.484 56.048 -0.016 0.000 1.426 298 H CB 1.215 30.961 29.762 -0.027 0.000 1.410 298 H HN -0.180 nan 8.280 nan 0.000 0.597 299 P HA -0.102 nan 4.420 nan 0.000 0.214 299 P C -0.331 176.999 177.300 0.051 0.000 1.163 299 P CA 2.285 65.293 63.100 -0.153 0.000 0.889 299 P CB 0.198 31.750 31.700 -0.247 0.000 0.790 300 Q N -1.567 118.381 119.800 0.247 0.000 2.907 300 Q HA 0.317 4.657 4.340 0.000 0.000 0.262 300 Q C -2.407 173.782 176.000 0.315 0.000 0.997 300 Q CA -1.574 54.386 55.803 0.263 0.000 0.797 300 Q CB 0.119 28.964 28.738 0.178 0.000 1.228 300 Q HN 0.114 nan 8.270 nan 0.000 0.466 301 P HA -0.160 nan 4.420 nan 0.000 0.213 301 P C 1.205 178.530 177.300 0.042 0.000 1.170 301 P CA 0.929 64.067 63.100 0.063 0.000 0.902 301 P CB 0.037 31.799 31.700 0.104 0.000 0.789 302 F N 1.061 121.048 119.950 0.062 0.000 2.025 302 F HA -0.259 4.268 4.527 0.000 0.000 0.297 302 F C 2.045 177.879 175.800 0.056 0.000 1.132 302 F CA 1.897 59.966 58.000 0.115 0.000 1.191 302 F CB -1.060 38.049 39.000 0.181 0.000 0.963 302 F HN -0.151 nan 8.300 nan 0.000 0.481 303 E N 0.160 120.349 120.200 -0.018 0.000 2.070 303 E HA -0.270 4.080 4.350 0.000 0.000 0.197 303 E C 2.108 178.577 176.600 -0.217 0.000 1.004 303 E CA 1.736 58.045 56.400 -0.150 0.000 0.805 303 E CB -0.515 29.198 29.700 0.022 0.000 0.744 303 E HN 0.444 nan 8.360 nan 0.000 0.451 304 E N -0.061 120.023 120.200 -0.195 0.000 2.110 304 E HA -0.095 4.255 4.350 0.000 0.000 0.193 304 E C 2.080 178.451 176.600 -0.382 0.000 0.988 304 E CA 1.468 57.697 56.400 -0.286 0.000 0.804 304 E CB -0.768 28.628 29.700 -0.507 0.000 0.745 304 E HN 0.274 nan 8.360 nan 0.000 0.458 305 G N 0.681 109.177 108.800 -0.506 0.000 2.440 305 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 305 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 305 G C 1.614 176.188 174.900 -0.545 0.000 1.154 305 G CA 0.968 45.555 45.100 -0.855 0.000 0.767 305 G HN 0.310 nan 8.290 nan 0.000 0.552 306 L N -0.316 120.695 121.223 -0.352 0.000 2.012 306 L HA -0.098 4.242 4.340 0.000 0.000 0.210 306 L C 3.209 179.985 176.870 -0.156 0.000 1.073 306 L CA 1.329 56.027 54.840 -0.236 0.000 0.748 306 L CB -0.390 41.416 42.059 -0.421 0.000 0.891 306 L HN 0.164 nan 8.230 nan 0.000 0.431 307 R N -0.445 119.950 120.500 -0.175 0.000 2.081 307 R HA -0.108 4.232 4.340 0.000 0.000 0.235 307 R C 2.413 178.647 176.300 -0.109 0.000 1.131 307 R CA 1.022 57.052 56.100 -0.118 0.000 0.960 307 R CB -0.271 29.964 30.300 -0.109 0.000 0.856 307 R HN 0.280 nan 8.270 nan 0.000 0.436 308 R N 0.530 120.935 120.500 -0.158 0.000 2.120 308 R HA -0.094 4.246 4.340 0.000 0.000 0.234 308 R C 2.154 178.396 176.300 -0.096 0.000 1.123 308 R CA 0.802 56.818 56.100 -0.140 0.000 0.975 308 R CB -0.674 29.504 30.300 -0.203 0.000 0.866 308 R HN 0.189 nan 8.270 nan 0.000 0.446 309 L N 1.595 122.773 121.223 -0.076 0.000 2.005 309 L HA -0.109 4.231 4.340 0.000 0.000 0.207 309 L C 2.076 178.949 176.870 0.005 0.000 1.072 309 L CA 1.762 56.610 54.840 0.014 0.000 0.744 309 L CB -0.528 41.615 42.059 0.139 0.000 0.895 309 L HN 0.105 nan 8.230 nan 0.000 0.433 310 Q N -0.919 118.880 119.800 -0.001 0.000 2.439 310 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 310 Q C 1.519 177.506 176.000 -0.021 0.000 0.978 310 Q CA 1.143 56.948 55.803 0.003 0.000 0.897 310 Q CB 0.031 28.770 28.738 0.001 0.000 0.956 310 Q HN 0.597 nan 8.270 nan 0.000 0.483 311 E N -0.972 119.205 120.200 -0.037 0.000 2.474 311 E HA 0.048 4.398 4.350 0.000 0.000 0.195 311 E C 0.667 177.239 176.600 -0.045 0.000 1.039 311 E CA 0.363 56.739 56.400 -0.041 0.000 0.881 311 E CB 0.361 30.033 29.700 -0.048 0.000 0.970 311 E HN 0.403 nan 8.360 nan 0.000 0.486 312 G N 1.820 110.587 108.800 -0.053 0.000 2.157 312 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 312 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 312 G C 0.039 174.914 174.900 -0.042 0.000 0.979 312 G CA 0.332 45.396 45.100 -0.060 0.000 0.650 312 G HN 0.375 nan 8.290 nan 0.000 0.529 313 D N 0.921 121.295 120.400 -0.043 0.000 2.518 313 D HA 0.439 5.079 4.640 0.000 0.000 0.230 313 D C 1.949 178.228 176.300 -0.035 0.000 1.138 313 D CA -0.503 53.474 54.000 -0.039 0.000 0.964 313 D CB -0.205 40.563 40.800 -0.053 0.000 1.011 313 D HN 0.274 nan 8.370 nan 0.000 0.517 314 L N 2.559 123.779 121.223 -0.006 0.000 2.017 314 L HA -0.060 4.280 4.340 0.000 0.000 0.208 314 L C -0.542 176.341 176.870 0.022 0.000 1.073 314 L CA 1.016 55.872 54.840 0.026 0.000 0.745 314 L CB -1.486 40.607 42.059 0.057 0.000 0.894 314 L HN 0.258 nan 8.230 nan 0.000 0.432 315 P HA -0.144 nan 4.420 nan 0.000 0.216 315 P C 1.181 178.473 177.300 -0.012 0.000 1.153 315 P CA 1.345 64.455 63.100 0.016 0.000 0.858 315 P CB -0.015 31.694 31.700 0.014 0.000 0.789 316 N N -1.040 117.631 118.700 -0.049 0.000 2.300 316 N HA -0.026 4.714 4.740 0.000 0.000 0.179 316 N C 1.680 177.081 175.510 -0.182 0.000 1.016 316 N CA 1.151 54.146 53.050 -0.092 0.000 0.876 316 N CB -0.603 37.827 38.487 -0.095 0.000 0.979 316 N HN 0.015 nan 8.380 nan 0.000 0.432 317 A N 0.849 123.539 122.820 -0.216 0.000 1.978 317 A HA -0.091 4.230 4.320 0.000 0.000 0.220 317 A C 2.476 179.764 177.584 -0.493 0.000 1.170 317 A CA 1.149 52.907 52.037 -0.465 0.000 0.636 317 A CB -0.664 18.162 19.000 -0.290 0.000 0.810 317 A HN 0.092 nan 8.150 nan 0.000 0.448 318 V N 0.098 119.958 119.914 -0.091 0.000 2.295 318 V HA -0.257 3.863 4.120 0.000 0.000 0.246 318 V C 2.559 178.679 176.094 0.043 0.000 1.049 318 V CA 1.970 64.329 62.300 0.097 0.000 1.024 318 V CB -0.721 31.186 31.823 0.139 0.000 0.648 318 V HN 0.597 nan 8.190 nan 0.000 0.447 319 L N -0.833 120.381 121.223 -0.014 0.000 2.079 319 L HA -0.211 4.129 4.340 0.000 0.000 0.210 319 L C 2.405 179.241 176.870 -0.056 0.000 1.081 319 L CA 1.505 56.347 54.840 0.004 0.000 0.752 319 L CB -0.555 41.497 42.059 -0.012 0.000 0.896 319 L HN 0.310 nan 8.230 nan 0.000 0.433 320 L N -1.362 119.738 121.223 -0.205 0.000 2.056 320 L HA -0.185 4.155 4.340 0.000 0.000 0.207 320 L C 2.437 179.203 176.870 -0.173 0.000 1.078 320 L CA 1.371 56.046 54.840 -0.276 0.000 0.749 320 L CB -0.408 41.352 42.059 -0.499 0.000 0.901 320 L HN 0.139 nan 8.230 nan 0.000 0.433 321 F N -0.129 119.795 119.950 -0.043 0.000 2.234 321 F HA -0.152 4.375 4.527 0.000 0.000 0.299 321 F C 2.494 178.225 175.800 -0.115 0.000 1.087 321 F CA 0.554 58.523 58.000 -0.052 0.000 1.340 321 F CB -0.099 38.890 39.000 -0.018 0.000 1.031 321 F HN 0.094 nan 8.300 nan 0.000 0.500 322 E N 0.523 120.788 120.200 0.108 0.000 2.072 322 E HA -0.176 4.174 4.350 0.000 0.000 0.191 322 E C 2.427 179.035 176.600 0.013 0.000 0.985 322 E CA 0.883 57.356 56.400 0.121 0.000 0.801 322 E CB -0.223 29.654 29.700 0.295 0.000 0.750 322 E HN 0.375 nan 8.360 nan 0.000 0.452 323 A N 1.665 124.488 122.820 0.005 0.000 1.877 323 A HA -0.140 4.180 4.320 0.000 0.000 0.216 323 A C 2.422 179.982 177.584 -0.040 0.000 1.186 323 A CA 1.748 53.768 52.037 -0.028 0.000 0.620 323 A CB -0.671 18.329 19.000 0.000 0.000 0.822 323 A HN 0.293 nan 8.150 nan 0.000 0.443 324 A N -0.078 122.745 122.820 0.005 0.000 1.908 324 A HA -0.064 4.256 4.320 0.000 0.000 0.218 324 A C 2.284 179.828 177.584 -0.067 0.000 1.181 324 A CA 2.435 54.499 52.037 0.044 0.000 0.627 324 A CB -1.226 17.868 19.000 0.157 0.000 0.818 324 A HN 1.152 nan 8.150 nan 0.000 0.445 325 V N -2.924 116.841 119.914 -0.248 0.000 2.719 325 V HA -0.172 3.948 4.120 0.000 0.000 0.252 325 V C 1.994 177.907 176.094 -0.302 0.000 1.065 325 V CA 1.824 63.856 62.300 -0.447 0.000 1.086 325 V CB -1.009 30.117 31.823 -1.162 0.000 0.700 325 V HN 0.584 nan 8.190 nan 0.000 0.467 326 Q N 0.049 119.648 119.800 -0.335 0.000 2.187 326 Q HA -0.100 4.240 4.340 0.000 0.000 0.199 326 Q C 2.378 178.281 176.000 -0.161 0.000 0.957 326 Q CA 1.462 57.051 55.803 -0.357 0.000 0.857 326 Q CB -0.134 28.320 28.738 -0.474 0.000 0.929 326 Q HN 0.705 nan 8.270 nan 0.000 0.453 327 Q N 0.041 119.781 119.800 -0.100 0.000 2.172 327 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 327 Q C -0.039 175.953 176.000 -0.013 0.000 0.964 327 Q CA 0.748 56.528 55.803 -0.038 0.000 0.855 327 Q CB 0.518 29.254 28.738 -0.003 0.000 0.918 327 Q HN 0.058 nan 8.270 nan 0.000 0.444 328 D N -1.523 118.876 120.400 -0.001 0.000 2.411 328 D HA 0.156 4.797 4.640 0.000 0.000 0.239 328 D C -2.418 173.943 176.300 0.101 0.000 1.307 328 D CA -1.799 52.227 54.000 0.044 0.000 0.930 328 D CB 1.190 42.017 40.800 0.044 0.000 1.395 328 D HN -0.216 nan 8.370 nan 0.000 0.536 329 P HA -0.066 nan 4.420 nan 0.000 0.234 329 P C 0.756 178.344 177.300 0.481 0.000 1.162 329 P CA 0.717 64.042 63.100 0.375 0.000 0.759 329 P CB 0.337 32.223 31.700 0.309 0.000 0.813 330 K N -2.290 118.276 120.400 0.276 0.000 2.358 330 K HA 0.048 4.368 4.320 0.000 0.000 0.200 330 K C 0.232 176.973 176.600 0.235 0.000 1.030 330 K CA -0.035 56.383 56.287 0.218 0.000 1.097 330 K CB -0.500 32.065 32.500 0.107 0.000 0.862 330 K HN 0.391 nan 8.250 nan 0.000 0.534 331 H N 2.481 121.620 119.070 0.115 0.000 3.092 331 H HA 0.075 4.631 4.556 0.000 0.000 0.263 331 H C 1.585 176.962 175.328 0.082 0.000 1.611 331 H CA -0.390 55.656 56.048 -0.004 0.000 1.457 331 H CB 0.361 30.050 29.762 -0.121 0.000 1.731 331 H HN -0.074 nan 8.280 nan 0.000 0.532 332 M N 2.962 122.729 119.600 0.279 0.000 2.088 332 M HA -0.253 4.227 4.480 0.000 0.000 0.256 332 M C 1.820 178.189 176.300 0.115 0.000 1.071 332 M CA 2.093 57.521 55.300 0.214 0.000 1.097 332 M CB -0.560 32.104 32.600 0.108 0.000 1.315 332 M HN 0.734 nan 8.290 nan 0.000 0.406 333 E N -0.632 119.578 120.200 0.015 0.000 2.209 333 E HA -0.138 4.212 4.350 0.000 0.000 0.196 333 E C 1.749 178.230 176.600 -0.198 0.000 0.993 333 E CA 1.209 57.571 56.400 -0.064 0.000 0.819 333 E CB -0.039 29.600 29.700 -0.101 0.000 0.745 333 E HN 0.637 nan 8.360 nan 0.000 0.477 334 A N -0.187 122.241 122.820 -0.653 0.000 1.968 334 A HA -0.112 4.208 4.320 0.000 0.000 0.217 334 A C 1.635 179.079 177.584 -0.234 0.000 1.169 334 A CA 0.768 52.490 52.037 -0.524 0.000 0.638 334 A CB -0.811 17.687 19.000 -0.836 0.000 0.812 334 A HN 0.472 nan 8.150 nan 0.000 0.446 335 W N -0.059 121.148 121.300 -0.155 0.000 2.418 335 W HA -0.093 4.567 4.660 0.000 0.000 0.292 335 W C 2.589 179.038 176.519 -0.117 0.000 1.213 335 W CA 1.283 58.563 57.345 -0.109 0.000 1.283 335 W CB -0.059 29.358 29.460 -0.070 0.000 1.119 335 W HN 0.483 nan 8.180 nan 0.000 0.542 336 Q N -0.368 119.502 119.800 0.117 0.000 2.002 336 Q HA -0.272 4.069 4.340 0.000 0.000 0.204 336 Q C 1.944 177.843 176.000 -0.168 0.000 0.988 336 Q CA 2.001 57.791 55.803 -0.021 0.000 0.843 336 Q CB -0.784 27.927 28.738 -0.044 0.000 0.908 336 Q HN 0.341 nan 8.270 nan 0.000 0.420 337 Y N 0.268 120.412 120.300 -0.259 0.000 2.274 337 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 337 Y C 2.115 177.702 175.900 -0.521 0.000 1.145 337 Y CA 1.052 58.827 58.100 -0.542 0.000 1.203 337 Y CB -0.195 37.581 38.460 -1.140 0.000 0.984 337 Y HN 0.272 nan 8.280 nan 0.000 0.533 338 L N -0.176 120.901 121.223 -0.242 0.000 2.083 338 L HA -0.054 4.286 4.340 0.000 0.000 0.209 338 L C 2.239 179.143 176.870 0.057 0.000 1.083 338 L CA 2.216 57.048 54.840 -0.013 0.000 0.752 338 L CB -1.118 40.879 42.059 -0.104 0.000 0.899 338 L HN 0.151 nan 8.230 nan 0.000 0.433 339 G N -1.626 107.193 108.800 0.032 0.000 2.394 339 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 339 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 339 G C 1.482 176.393 174.900 0.018 0.000 1.176 339 G CA 1.045 46.180 45.100 0.058 0.000 0.786 339 G HN 0.505 nan 8.290 nan 0.000 0.533 340 T N -1.394 113.126 114.554 -0.058 0.000 2.904 340 T HA -0.076 4.274 4.350 0.000 0.000 0.267 340 T C 2.293 176.999 174.700 0.011 0.000 1.059 340 T CA 1.990 64.052 62.100 -0.063 0.000 1.137 340 T CB -0.642 68.120 68.868 -0.176 0.000 0.879 340 T HN 0.140 nan 8.240 nan 0.000 0.467 341 T N 1.668 116.256 114.554 0.056 0.000 2.904 341 T HA -0.022 4.328 4.350 0.000 0.000 0.267 341 T C 2.122 176.912 174.700 0.149 0.000 1.059 341 T CA 0.799 62.989 62.100 0.150 0.000 1.137 341 T CB -0.227 68.830 68.868 0.315 0.000 0.879 341 T HN 0.279 nan 8.240 nan 0.000 0.467 342 Q N 0.646 120.535 119.800 0.148 0.000 2.172 342 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 342 Q C 2.686 178.755 176.000 0.115 0.000 0.964 342 Q CA 1.201 57.091 55.803 0.145 0.000 0.855 342 Q CB -0.481 28.366 28.738 0.182 0.000 0.918 342 Q HN 0.577 nan 8.270 nan 0.000 0.444 343 A N 1.164 124.046 122.820 0.103 0.000 1.877 343 A HA -0.197 4.123 4.320 0.000 0.000 0.216 343 A C 1.925 179.606 177.584 0.162 0.000 1.186 343 A CA 1.505 53.605 52.037 0.105 0.000 0.620 343 A CB -0.450 18.597 19.000 0.079 0.000 0.822 343 A HN 0.370 nan 8.150 nan 0.000 0.443 344 E N -0.571 119.735 120.200 0.178 0.000 2.204 344 E HA -0.173 4.177 4.350 0.000 0.000 0.195 344 E C 1.167 177.921 176.600 0.258 0.000 0.990 344 E CA 1.005 57.574 56.400 0.282 0.000 0.821 344 E CB -0.146 29.600 29.700 0.077 0.000 0.750 344 E HN 0.613 nan 8.360 nan 0.000 0.477 345 N N 1.028 119.823 118.700 0.158 0.000 2.313 345 N HA -0.077 4.663 4.740 0.000 0.000 0.207 345 N C -0.587 174.961 175.510 0.063 0.000 1.141 345 N CA 0.214 53.330 53.050 0.110 0.000 0.830 345 N CB 0.129 38.675 38.487 0.098 0.000 1.008 345 N HN -0.108 nan 8.380 nan 0.000 0.481 346 E N 0.017 120.260 120.200 0.072 0.000 2.297 346 E HA -0.224 4.126 4.350 0.000 0.000 0.228 346 E C -1.197 175.391 176.600 -0.020 0.000 1.213 346 E CA 0.560 56.962 56.400 0.003 0.000 0.712 346 E CB -1.424 28.209 29.700 -0.111 0.000 1.202 346 E HN 0.342 nan 8.360 nan 0.000 0.376 347 Q N 0.302 120.117 119.800 0.024 0.000 3.064 347 Q HA 0.170 4.510 4.340 0.000 0.000 0.258 347 Q C 0.498 176.517 176.000 0.031 0.000 0.972 347 Q CA -0.157 55.655 55.803 0.015 0.000 0.761 347 Q CB 1.310 30.066 28.738 0.030 0.000 1.281 347 Q HN 0.312 nan 8.270 nan 0.000 0.455 348 E N 1.562 121.778 120.200 0.027 0.000 2.038 348 E HA -0.140 4.210 4.350 0.000 0.000 0.195 348 E C 1.463 178.085 176.600 0.038 0.000 1.000 348 E CA 1.399 57.824 56.400 0.041 0.000 0.803 348 E CB 0.161 29.892 29.700 0.051 0.000 0.750 348 E HN 0.508 nan 8.360 nan 0.000 0.448 349 L N 0.012 121.249 121.223 0.023 0.000 2.046 349 L HA -0.194 4.146 4.340 0.000 0.000 0.208 349 L C 2.512 179.382 176.870 0.000 0.000 1.077 349 L CA 0.967 55.817 54.840 0.017 0.000 0.747 349 L CB -0.518 41.538 42.059 -0.004 0.000 0.896 349 L HN 0.243 nan 8.230 nan 0.000 0.432 350 L N -0.387 120.815 121.223 -0.035 0.000 2.093 350 L HA -0.147 4.193 4.340 0.000 0.000 0.208 350 L C 2.918 179.891 176.870 0.172 0.000 1.085 350 L CA 0.970 55.772 54.840 -0.064 0.000 0.755 350 L CB -0.676 41.274 42.059 -0.182 0.000 0.904 350 L HN 0.221 nan 8.230 nan 0.000 0.435 351 A N 0.480 123.375 122.820 0.126 0.000 1.908 351 A HA -0.210 4.110 4.320 0.000 0.000 0.218 351 A C 2.216 179.849 177.584 0.082 0.000 1.181 351 A CA 1.631 53.742 52.037 0.123 0.000 0.627 351 A CB -0.672 18.370 19.000 0.070 0.000 0.818 351 A HN 0.341 nan 8.150 nan 0.000 0.445 352 I N -0.332 120.262 120.570 0.039 0.000 2.179 352 I HA -0.246 3.924 4.170 0.000 0.000 0.242 352 I C 2.748 178.888 176.117 0.038 0.000 1.088 352 I CA 1.519 62.810 61.300 -0.015 0.000 1.357 352 I CB -0.310 37.701 38.000 0.017 0.000 1.051 352 I HN 0.250 nan 8.210 nan 0.000 0.409 353 S N 0.697 116.459 115.700 0.103 0.000 2.359 353 S HA -0.217 4.254 4.470 0.000 0.000 0.224 353 S C 2.236 176.920 174.600 0.140 0.000 1.035 353 S CA 1.499 59.776 58.200 0.129 0.000 1.018 353 S CB -0.435 62.873 63.200 0.181 0.000 0.876 353 S HN 0.560 nan 8.310 nan 0.000 0.448 354 A N 1.254 124.247 122.820 0.288 0.000 1.902 354 A HA 0.006 4.326 4.320 0.000 0.000 0.217 354 A C 2.144 179.805 177.584 0.129 0.000 1.181 354 A CA 1.154 53.377 52.037 0.310 0.000 0.623 354 A CB -0.723 18.460 19.000 0.306 0.000 0.818 354 A HN 0.447 nan 8.150 nan 0.000 0.443 355 L N -1.109 120.150 121.223 0.059 0.000 2.046 355 L HA -0.179 4.161 4.340 0.000 0.000 0.208 355 L C 2.864 179.699 176.870 -0.058 0.000 1.077 355 L CA 1.407 56.240 54.840 -0.013 0.000 0.747 355 L CB -0.447 41.574 42.059 -0.063 0.000 0.896 355 L HN 0.348 nan 8.230 nan 0.000 0.432 356 R N -0.448 120.013 120.500 -0.065 0.000 2.096 356 R HA -0.175 4.165 4.340 0.000 0.000 0.235 356 R C 2.403 178.615 176.300 -0.148 0.000 1.127 356 R CA 1.095 57.154 56.100 -0.068 0.000 0.968 356 R CB -0.284 30.006 30.300 -0.016 0.000 0.861 356 R HN 0.133 nan 8.270 nan 0.000 0.440 357 R N 1.011 121.344 120.500 -0.279 0.000 2.092 357 R HA -0.100 4.241 4.340 0.000 0.000 0.231 357 R C 2.229 178.233 176.300 -0.494 0.000 1.119 357 R CA 1.532 57.297 56.100 -0.557 0.000 0.970 357 R CB -1.213 28.341 30.300 -1.244 0.000 0.864 357 R HN 0.301 nan 8.270 nan 0.000 0.440 358 C N -0.124 118.999 119.300 -0.296 0.000 2.413 358 C HA -0.000 4.460 4.460 0.000 0.000 0.276 358 C C 2.406 177.340 174.990 -0.093 0.000 1.248 358 C CA 0.840 59.795 59.018 -0.104 0.000 1.742 358 C CB -1.141 26.616 27.740 0.029 0.000 2.017 358 C HN 0.622 nan 8.230 nan 0.000 0.481 359 L N 0.330 121.502 121.223 -0.084 0.000 2.201 359 L HA -0.071 4.269 4.340 0.000 0.000 0.212 359 L C 2.667 179.497 176.870 -0.067 0.000 1.105 359 L CA 1.461 56.269 54.840 -0.055 0.000 0.775 359 L CB -0.707 41.343 42.059 -0.015 0.000 0.913 359 L HN 0.466 nan 8.230 nan 0.000 0.440 360 E N 0.169 120.308 120.200 -0.102 0.000 2.106 360 E HA -0.174 4.176 4.350 0.000 0.000 0.192 360 E C 2.285 178.833 176.600 -0.086 0.000 0.984 360 E CA 0.926 57.270 56.400 -0.092 0.000 0.806 360 E CB 0.036 29.659 29.700 -0.128 0.000 0.750 360 E HN 0.474 nan 8.360 nan 0.000 0.458 361 L N -0.064 121.098 121.223 -0.101 0.000 2.179 361 L HA -0.001 4.339 4.340 0.000 0.000 0.208 361 L C 1.261 178.099 176.870 -0.053 0.000 1.096 361 L CA 0.765 55.568 54.840 -0.062 0.000 0.779 361 L CB 0.213 42.250 42.059 -0.038 0.000 0.922 361 L HN -0.120 nan 8.230 nan 0.000 0.443 362 K N -0.492 119.868 120.400 -0.067 0.000 2.764 362 K HA 0.213 4.533 4.320 0.000 0.000 0.239 362 K C -2.266 174.257 176.600 -0.127 0.000 1.048 362 K CA -1.299 54.933 56.287 -0.092 0.000 1.057 362 K CB 1.665 34.123 32.500 -0.069 0.000 1.251 362 K HN -0.283 nan 8.250 nan 0.000 0.524 363 P HA -0.189 nan 4.420 nan 0.000 0.217 363 P C 0.147 177.223 177.300 -0.374 0.000 1.148 363 P CA 1.240 64.235 63.100 -0.176 0.000 0.828 363 P CB 0.136 31.748 31.700 -0.147 0.000 0.783 364 D N -2.548 117.483 120.400 -0.615 0.000 2.460 364 D HA -0.017 4.623 4.640 0.000 0.000 0.229 364 D C 0.048 176.192 176.300 -0.260 0.000 1.170 364 D CA -0.287 53.263 54.000 -0.749 0.000 0.827 364 D CB -1.202 39.011 40.800 -0.979 0.000 0.973 364 D HN 0.018 nan 8.370 nan 0.000 0.496 365 N N 1.764 120.383 118.700 -0.134 0.000 2.421 365 N HA -0.028 4.712 4.740 0.000 0.000 0.260 365 N C 0.860 176.388 175.510 0.029 0.000 1.173 365 N CA 0.131 53.154 53.050 -0.046 0.000 0.960 365 N CB 0.828 39.300 38.487 -0.025 0.000 1.273 365 N HN 0.202 nan 8.380 nan 0.000 0.497 366 Q N 1.405 121.224 119.800 0.032 0.000 2.077 366 Q HA -0.167 4.174 4.340 0.000 0.000 0.206 366 Q C 1.257 177.442 176.000 0.307 0.000 0.989 366 Q CA 2.106 57.997 55.803 0.147 0.000 0.853 366 Q CB 0.004 28.775 28.738 0.055 0.000 0.907 366 Q HN 0.605 nan 8.270 nan 0.000 0.418 367 T N 0.692 115.343 114.554 0.162 0.000 2.684 367 T HA -0.183 4.167 4.350 0.000 0.000 0.267 367 T C 1.876 176.609 174.700 0.054 0.000 1.036 367 T CA 1.315 63.472 62.100 0.095 0.000 1.148 367 T CB -0.328 68.537 68.868 -0.006 0.000 0.863 367 T HN 0.435 nan 8.240 nan 0.000 0.436 368 A N 0.995 123.836 122.820 0.035 0.000 1.898 368 A HA 0.045 4.365 4.320 0.000 0.000 0.216 368 A C 2.305 179.915 177.584 0.044 0.000 1.181 368 A CA 1.090 53.132 52.037 0.008 0.000 0.620 368 A CB -0.789 18.210 19.000 -0.002 0.000 0.819 368 A HN 0.460 nan 8.150 nan 0.000 0.442 369 L N -1.782 119.522 121.223 0.135 0.000 1.970 369 L HA -0.234 4.107 4.340 0.000 0.000 0.212 369 L C 2.762 179.725 176.870 0.154 0.000 1.071 369 L CA 1.925 56.883 54.840 0.196 0.000 0.751 369 L CB -0.512 41.767 42.059 0.366 0.000 0.889 369 L HN 0.452 nan 8.230 nan 0.000 0.432 370 M N 0.197 119.903 119.600 0.176 0.000 2.082 370 M HA -0.206 4.274 4.480 0.000 0.000 0.258 370 M C 2.285 178.566 176.300 -0.031 0.000 1.069 370 M CA 2.202 57.488 55.300 -0.024 0.000 1.102 370 M CB -0.614 31.918 32.600 -0.114 0.000 1.336 370 M HN 0.225 nan 8.290 nan 0.000 0.404 371 A N -0.502 122.305 122.820 -0.021 0.000 1.908 371 A HA -0.147 4.173 4.320 0.000 0.000 0.218 371 A C 2.137 179.670 177.584 -0.085 0.000 1.181 371 A CA 1.866 53.875 52.037 -0.047 0.000 0.627 371 A CB -1.163 17.806 19.000 -0.052 0.000 0.818 371 A HN 0.580 nan 8.150 nan 0.000 0.445 372 L N -0.434 120.717 121.223 -0.120 0.000 2.093 372 L HA 0.034 4.374 4.340 0.000 0.000 0.208 372 L C 2.613 179.301 176.870 -0.303 0.000 1.085 372 L CA 1.993 56.654 54.840 -0.297 0.000 0.755 372 L CB -0.772 41.094 42.059 -0.323 0.000 0.904 372 L HN 0.326 nan 8.230 nan 0.000 0.435 373 A N -1.089 121.680 122.820 -0.085 0.000 1.902 373 A HA -0.139 4.181 4.320 0.000 0.000 0.217 373 A C 2.259 179.869 177.584 0.043 0.000 1.181 373 A CA 1.943 54.002 52.037 0.036 0.000 0.623 373 A CB -1.064 17.956 19.000 0.034 0.000 0.818 373 A HN 0.291 nan 8.150 nan 0.000 0.443 374 V N -0.272 119.641 119.914 -0.002 0.000 2.295 374 V HA -0.226 3.894 4.120 0.000 0.000 0.246 374 V C 2.812 178.934 176.094 0.045 0.000 1.049 374 V CA 2.382 64.698 62.300 0.026 0.000 1.024 374 V CB -0.820 31.008 31.823 0.008 0.000 0.648 374 V HN 0.560 nan 8.190 nan 0.000 0.447 375 S N -0.680 115.014 115.700 -0.010 0.000 2.368 375 S HA -0.121 4.349 4.470 0.000 0.000 0.225 375 S C 1.808 176.485 174.600 0.127 0.000 1.030 375 S CA 1.547 59.754 58.200 0.012 0.000 0.999 375 S CB -0.455 62.696 63.200 -0.080 0.000 0.844 375 S HN 0.571 nan 8.310 nan 0.000 0.459 376 F N 1.591 121.567 119.950 0.044 0.000 2.171 376 F HA -0.158 4.369 4.527 0.000 0.000 0.300 376 F C 2.814 178.639 175.800 0.042 0.000 1.090 376 F CA 0.804 58.828 58.000 0.040 0.000 1.293 376 F CB -0.549 38.473 39.000 0.038 0.000 1.013 376 F HN 0.202 nan 8.300 nan 0.000 0.486 377 T N -0.213 114.484 114.554 0.238 0.000 2.674 377 T HA -0.178 4.172 4.350 0.000 0.000 0.265 377 T C 1.613 176.395 174.700 0.137 0.000 1.039 377 T CA 1.384 63.580 62.100 0.159 0.000 1.150 377 T CB -0.380 68.567 68.868 0.133 0.000 0.864 377 T HN 0.163 nan 8.240 nan 0.000 0.427 378 N N 1.237 120.014 118.700 0.129 0.000 2.149 378 N HA -0.097 4.643 4.740 0.000 0.000 0.188 378 N C 1.766 177.341 175.510 0.108 0.000 1.019 378 N CA 0.919 54.035 53.050 0.110 0.000 0.857 378 N CB -0.282 38.266 38.487 0.101 0.000 0.997 378 N HN 0.392 nan 8.380 nan 0.000 0.426 379 E N 0.267 120.545 120.200 0.130 0.000 2.418 379 E HA -0.031 4.319 4.350 0.000 0.000 0.197 379 E C 0.257 176.906 176.600 0.082 0.000 1.026 379 E CA 0.132 56.601 56.400 0.114 0.000 0.862 379 E CB -0.120 29.676 29.700 0.160 0.000 0.799 379 E HN 0.174 nan 8.360 nan 0.000 0.518 380 S N -0.413 115.337 115.700 0.084 0.000 3.808 380 S HA -0.174 4.296 4.470 0.000 0.000 0.312 380 S C -0.009 174.602 174.600 0.018 0.000 1.134 380 S CA 0.076 58.306 58.200 0.051 0.000 0.884 380 S CB -1.721 61.501 63.200 0.037 0.000 0.918 380 S HN 0.267 nan 8.310 nan 0.000 0.523 381 L N 2.042 123.275 121.223 0.016 0.000 2.589 381 L HA 0.323 4.664 4.340 0.000 0.000 0.244 381 L C 1.479 178.317 176.870 -0.053 0.000 1.159 381 L CA -0.089 54.699 54.840 -0.088 0.000 1.074 381 L CB 0.598 42.504 42.059 -0.255 0.000 1.391 381 L HN 0.475 nan 8.230 nan 0.000 0.423 382 Q N 1.265 121.057 119.800 -0.013 0.000 2.030 382 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 382 Q C 2.106 178.119 176.000 0.022 0.000 0.986 382 Q CA 1.947 57.764 55.803 0.023 0.000 0.843 382 Q CB 0.168 28.910 28.738 0.008 0.000 0.904 382 Q HN 0.595 nan 8.270 nan 0.000 0.420 383 R N -0.312 120.177 120.500 -0.018 0.000 2.094 383 R HA -0.243 4.097 4.340 0.000 0.000 0.239 383 R C 2.327 178.607 176.300 -0.033 0.000 1.137 383 R CA 2.359 58.448 56.100 -0.018 0.000 0.943 383 R CB -0.069 30.203 30.300 -0.046 0.000 0.850 383 R HN 0.317 nan 8.270 nan 0.000 0.433 384 Q N -0.275 119.444 119.800 -0.135 0.000 2.124 384 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 384 Q C 1.996 178.039 176.000 0.071 0.000 0.977 384 Q CA 1.846 57.529 55.803 -0.200 0.000 0.850 384 Q CB -0.296 27.968 28.738 -0.790 0.000 0.901 384 Q HN 0.473 nan 8.270 nan 0.000 0.429 385 A N -0.254 122.644 122.820 0.131 0.000 1.902 385 A HA -0.201 4.119 4.320 0.000 0.000 0.217 385 A C 2.267 179.939 177.584 0.146 0.000 1.181 385 A CA 1.444 53.634 52.037 0.255 0.000 0.623 385 A CB -1.017 18.102 19.000 0.198 0.000 0.818 385 A HN 0.520 nan 8.150 nan 0.000 0.443 386 C N -0.748 118.608 119.300 0.092 0.000 2.446 386 C HA -0.065 4.395 4.460 0.000 0.000 0.277 386 C C 2.621 177.656 174.990 0.076 0.000 1.275 386 C CA 1.038 60.086 59.018 0.051 0.000 1.727 386 C CB -1.269 26.503 27.740 0.053 0.000 2.010 386 C HN 0.675 nan 8.230 nan 0.000 0.486 387 E N 0.625 120.876 120.200 0.086 0.000 2.085 387 E HA -0.180 4.170 4.350 0.000 0.000 0.194 387 E C 2.006 178.687 176.600 0.135 0.000 0.994 387 E CA 1.118 57.573 56.400 0.090 0.000 0.801 387 E CB -0.101 29.645 29.700 0.076 0.000 0.743 387 E HN 0.534 nan 8.360 nan 0.000 0.453 388 I N 0.840 121.523 120.570 0.188 0.000 2.315 388 I HA -0.212 3.958 4.170 0.000 0.000 0.248 388 I C 2.341 178.599 176.117 0.235 0.000 1.117 388 I CA 1.129 62.560 61.300 0.219 0.000 1.404 388 I CB -0.840 37.310 38.000 0.250 0.000 1.071 388 I HN 0.177 nan 8.210 nan 0.000 0.419 389 L N 0.103 121.446 121.223 0.200 0.000 2.093 389 L HA -0.172 4.168 4.340 0.000 0.000 0.208 389 L C 2.784 179.917 176.870 0.438 0.000 1.085 389 L CA 1.022 56.027 54.840 0.274 0.000 0.755 389 L CB -0.478 41.590 42.059 0.015 0.000 0.904 389 L HN 0.195 nan 8.230 nan 0.000 0.435 390 R N 0.199 120.856 120.500 0.263 0.000 2.081 390 R HA -0.183 4.157 4.340 0.000 0.000 0.235 390 R C 1.802 178.152 176.300 0.084 0.000 1.131 390 R CA 1.842 58.046 56.100 0.173 0.000 0.960 390 R CB -0.092 30.252 30.300 0.073 0.000 0.856 390 R HN 0.293 nan 8.270 nan 0.000 0.436 391 D N -0.586 119.866 120.400 0.087 0.000 2.144 391 D HA -0.195 4.445 4.640 0.000 0.000 0.200 391 D C 1.354 177.691 176.300 0.060 0.000 0.978 391 D CA 0.980 54.957 54.000 -0.038 0.000 0.833 391 D CB -0.394 40.471 40.800 0.108 0.000 0.961 391 D HN 0.385 nan 8.370 nan 0.000 0.470 392 W N 1.161 122.521 121.300 0.099 0.000 2.335 392 W HA -0.185 4.475 4.660 0.000 0.000 0.311 392 W C 2.069 178.626 176.519 0.064 0.000 1.213 392 W CA 0.975 58.406 57.345 0.143 0.000 1.274 392 W CB -0.413 29.159 29.460 0.188 0.000 1.148 392 W HN -0.028 nan 8.180 nan 0.000 0.498 393 L N 1.968 123.325 121.223 0.223 0.000 2.056 393 L HA -0.131 4.209 4.340 0.000 0.000 0.207 393 L C 2.895 179.633 176.870 -0.221 0.000 1.078 393 L CA 2.557 57.332 54.840 -0.108 0.000 0.749 393 L CB -1.072 40.804 42.059 -0.305 0.000 0.901 393 L HN 0.182 nan 8.230 nan 0.000 0.433 394 R N -1.546 118.813 120.500 -0.236 0.000 2.152 394 R HA -0.200 4.141 4.340 0.000 0.000 0.232 394 R C 1.000 177.107 176.300 -0.321 0.000 1.117 394 R CA 1.748 57.654 56.100 -0.323 0.000 0.981 394 R CB -0.808 29.213 30.300 -0.465 0.000 0.870 394 R HN 0.484 nan 8.270 nan 0.000 0.451 395 Y N 1.204 121.389 120.300 -0.192 0.000 2.625 395 Y HA 0.246 4.796 4.550 0.000 0.000 0.285 395 Y C -0.107 175.580 175.900 -0.355 0.000 1.168 395 Y CA -0.722 57.244 58.100 -0.223 0.000 1.250 395 Y CB 1.085 39.440 38.460 -0.175 0.000 1.130 395 Y HN -0.058 nan 8.280 nan 0.000 0.526 396 T N 1.353 115.728 114.554 -0.298 0.000 2.772 396 T HA 0.145 4.496 4.350 0.000 0.000 0.288 396 T C -1.812 172.743 174.700 -0.242 0.000 0.994 396 T CA -1.592 60.270 62.100 -0.396 0.000 0.951 396 T CB 1.592 70.080 68.868 -0.634 0.000 0.933 396 T HN -0.025 nan 8.240 nan 0.000 0.447 397 P HA -0.245 nan 4.420 nan 0.000 0.219 397 P C 1.409 178.576 177.300 -0.222 0.000 1.161 397 P CA 1.295 64.296 63.100 -0.166 0.000 0.909 397 P CB 0.153 31.765 31.700 -0.146 0.000 0.793 398 A N -2.628 119.945 122.820 -0.413 0.000 2.121 398 A HA -0.131 4.189 4.320 0.000 0.000 0.218 398 A C 1.208 178.431 177.584 -0.601 0.000 1.154 398 A CA 1.240 52.914 52.037 -0.605 0.000 0.679 398 A CB -1.299 17.153 19.000 -0.914 0.000 0.795 398 A HN 0.328 nan 8.150 nan 0.000 0.458 399 Y N -2.551 117.741 120.300 -0.013 0.000 2.527 399 Y HA 0.444 4.994 4.550 0.000 0.000 0.247 399 Y C 2.185 177.992 175.900 -0.155 0.000 1.138 399 Y CA -0.139 57.903 58.100 -0.097 0.000 1.228 399 Y CB -0.051 38.294 38.460 -0.193 0.000 1.252 399 Y HN 0.204 nan 8.280 nan 0.000 0.531 400 A N 1.138 123.979 122.820 0.034 0.000 1.948 400 A HA -0.277 4.044 4.320 0.000 0.000 0.220 400 A C 1.960 179.544 177.584 0.000 0.000 1.177 400 A CA 2.323 54.353 52.037 -0.012 0.000 0.636 400 A CB -0.989 18.011 19.000 -0.000 0.000 0.815 400 A HN 0.691 nan 8.150 nan 0.000 0.449 401 H N -0.489 118.552 119.070 -0.048 0.000 2.545 401 H HA 0.077 4.633 4.556 0.000 0.000 0.282 401 H C 1.525 176.835 175.328 -0.029 0.000 1.020 401 H CA 1.225 57.251 56.048 -0.037 0.000 1.243 401 H CB -0.704 29.039 29.762 -0.032 0.000 1.377 401 H HN 0.488 nan 8.280 nan 0.000 0.581 402 L N 0.873 121.808 121.223 -0.480 0.000 2.341 402 L HA 0.077 4.417 4.340 0.000 0.000 0.214 402 L C 0.436 177.196 176.870 -0.183 0.000 1.115 402 L CA 0.009 54.638 54.840 -0.351 0.000 0.820 402 L CB 0.239 42.086 42.059 -0.354 0.000 0.944 402 L HN -0.001 nan 8.230 nan 0.000 0.452 403 V N 0.069 119.891 119.914 -0.153 0.000 2.439 403 V HA 0.190 4.310 4.120 0.000 0.000 0.282 403 V C 0.560 176.603 176.094 -0.084 0.000 1.039 403 V CA -0.778 61.452 62.300 -0.117 0.000 0.913 403 V CB 1.112 32.853 31.823 -0.137 0.000 0.983 403 V HN 0.268 nan 8.190 nan 0.000 0.460 404 T N 3.363 117.877 114.554 -0.066 0.000 2.910 404 T HA 0.486 4.836 4.350 0.000 0.000 0.293 404 T C -1.677 172.994 174.700 -0.048 0.000 1.015 404 T CA -1.136 60.936 62.100 -0.046 0.000 1.094 404 T CB 0.637 69.484 68.868 -0.035 0.000 0.968 404 T HN 0.549 nan 8.240 nan 0.000 0.521 421 I N 0.730 121.296 120.570 -0.007 0.000 3.526 421 I HA 0.165 4.336 4.170 0.000 0.000 0.294 421 I C 0.785 176.898 176.117 -0.007 0.000 1.229 421 I CA 0.375 61.671 61.300 -0.007 0.000 1.408 421 I CB 0.448 38.445 38.000 -0.005 0.000 1.127 421 I HN 0.117 nan 8.210 nan 0.000 0.439 422 L N 0.672 121.892 121.223 -0.006 0.000 2.611 422 L HA 0.235 4.575 4.340 0.000 0.000 0.229 422 L C 2.240 179.106 176.870 -0.006 0.000 1.137 422 L CA 0.407 55.244 54.840 -0.005 0.000 0.901 422 L CB -0.423 41.634 42.059 -0.003 0.000 1.098 422 L HN 0.277 nan 8.230 nan 0.000 0.456 423 G N 1.120 109.915 108.800 -0.008 0.000 2.599 423 G HA2 -0.399 3.561 3.960 0.000 0.000 0.219 423 G HA3 -0.399 3.561 3.960 0.000 0.000 0.219 423 G C 1.780 176.674 174.900 -0.010 0.000 1.193 423 G CA 1.423 46.517 45.100 -0.010 0.000 0.778 423 G HN 0.517 nan 8.290 nan 0.000 0.589 424 S N 0.295 115.988 115.700 -0.012 0.000 2.382 424 S HA -0.054 4.416 4.470 0.000 0.000 0.228 424 S C 2.281 176.876 174.600 -0.009 0.000 1.027 424 S CA 1.449 59.640 58.200 -0.015 0.000 0.991 424 S CB -0.339 62.850 63.200 -0.018 0.000 0.823 424 S HN 0.242 nan 8.310 nan 0.000 0.469 425 L N 1.478 122.698 121.223 -0.005 0.000 2.056 425 L HA 0.234 4.574 4.340 0.000 0.000 0.207 425 L C 2.226 179.101 176.870 0.007 0.000 1.078 425 L CA 1.393 56.233 54.840 0.001 0.000 0.749 425 L CB -0.837 41.222 42.059 -0.000 0.000 0.901 425 L HN 0.355 nan 8.230 nan 0.000 0.433 426 L N -1.361 119.865 121.223 0.005 0.000 2.093 426 L HA -0.162 4.178 4.340 0.000 0.000 0.208 426 L C 2.670 179.551 176.870 0.018 0.000 1.085 426 L CA 1.346 56.192 54.840 0.009 0.000 0.755 426 L CB -0.803 41.258 42.059 0.004 0.000 0.904 426 L HN 0.344 nan 8.230 nan 0.000 0.435 427 S N -0.166 115.542 115.700 0.013 0.000 2.356 427 S HA -0.200 4.271 4.470 0.000 0.000 0.223 427 S C 1.653 176.284 174.600 0.053 0.000 1.032 427 S CA 1.596 59.810 58.200 0.023 0.000 1.005 427 S CB -0.177 63.024 63.200 0.002 0.000 0.867 427 S HN 0.394 nan 8.310 nan 0.000 0.449 428 D N 0.865 121.286 120.400 0.034 0.000 2.117 428 D HA -0.021 4.619 4.640 0.000 0.000 0.197 428 D C 2.228 178.589 176.300 0.102 0.000 0.987 428 D CA 1.165 55.197 54.000 0.053 0.000 0.829 428 D CB -0.579 40.229 40.800 0.014 0.000 0.961 428 D HN 0.380 nan 8.370 nan 0.000 0.460 429 S N 0.500 116.238 115.700 0.064 0.000 2.383 429 S HA -0.099 4.371 4.470 0.000 0.000 0.227 429 S C 1.833 176.467 174.600 0.056 0.000 1.026 429 S CA 0.197 58.430 58.200 0.054 0.000 0.981 429 S CB -0.120 63.098 63.200 0.029 0.000 0.818 429 S HN 0.152 nan 8.310 nan 0.000 0.472 430 L N 1.022 122.282 121.223 0.061 0.000 2.056 430 L HA 0.041 4.381 4.340 0.000 0.000 0.207 430 L C 1.873 178.771 176.870 0.047 0.000 1.078 430 L CA 1.601 56.469 54.840 0.045 0.000 0.749 430 L CB -0.858 41.229 42.059 0.046 0.000 0.901 430 L HN 0.293 nan 8.230 nan 0.000 0.433 431 F N -0.521 119.409 119.950 -0.033 0.000 2.069 431 F HA -0.265 4.262 4.527 0.000 0.000 0.298 431 F C 2.235 178.003 175.800 -0.053 0.000 1.113 431 F CA 2.008 59.976 58.000 -0.053 0.000 1.214 431 F CB -0.478 38.488 39.000 -0.056 0.000 0.978 431 F HN 0.197 nan 8.300 nan 0.000 0.474 432 L N 0.926 122.209 121.223 0.100 0.000 2.012 432 L HA -0.231 4.109 4.340 0.000 0.000 0.210 432 L C 2.381 179.197 176.870 -0.091 0.000 1.073 432 L CA 2.421 57.269 54.840 0.013 0.000 0.748 432 L CB -1.301 40.803 42.059 0.075 0.000 0.891 432 L HN 0.413 nan 8.230 nan 0.000 0.431 433 E N -0.888 119.279 120.200 -0.056 0.000 2.058 433 E HA -0.207 4.143 4.350 0.000 0.000 0.194 433 E C 2.048 178.599 176.600 -0.082 0.000 0.997 433 E CA 2.012 58.379 56.400 -0.056 0.000 0.801 433 E CB -0.080 29.603 29.700 -0.029 0.000 0.746 433 E HN 0.422 nan 8.360 nan 0.000 0.450 434 V N 1.573 121.418 119.914 -0.115 0.000 2.343 434 V HA -0.246 3.874 4.120 0.000 0.000 0.247 434 V C 2.543 178.565 176.094 -0.122 0.000 1.051 434 V CA 2.054 64.310 62.300 -0.073 0.000 1.036 434 V CB -0.573 31.182 31.823 -0.114 0.000 0.654 434 V HN 0.286 nan 8.190 nan 0.000 0.451 435 K N 0.281 120.448 120.400 -0.388 0.000 2.009 435 K HA -0.240 4.080 4.320 0.000 0.000 0.210 435 K C 2.128 178.624 176.600 -0.174 0.000 1.049 435 K CA 2.055 58.080 56.287 -0.438 0.000 0.929 435 K CB -0.173 31.981 32.500 -0.578 0.000 0.714 435 K HN 0.562 nan 8.250 nan 0.000 0.440 436 E N 0.573 120.700 120.200 -0.121 0.000 2.150 436 E HA -0.170 4.180 4.350 0.000 0.000 0.193 436 E C 2.170 178.738 176.600 -0.053 0.000 0.985 436 E CA 0.866 57.228 56.400 -0.064 0.000 0.814 436 E CB -0.044 29.626 29.700 -0.049 0.000 0.752 436 E HN 0.337 nan 8.360 nan 0.000 0.466 437 L N -0.153 121.043 121.223 -0.045 0.000 2.017 437 L HA -0.173 4.168 4.340 0.000 0.000 0.208 437 L C 2.274 179.061 176.870 -0.138 0.000 1.073 437 L CA 1.124 55.912 54.840 -0.086 0.000 0.745 437 L CB -0.324 41.689 42.059 -0.077 0.000 0.894 437 L HN 0.084 nan 8.230 nan 0.000 0.432 438 F N -0.276 119.558 119.950 -0.195 0.000 2.234 438 F HA -0.168 4.359 4.527 0.000 0.000 0.299 438 F C 2.256 177.935 175.800 -0.202 0.000 1.087 438 F CA 1.114 58.982 58.000 -0.221 0.000 1.340 438 F CB -0.378 38.469 39.000 -0.256 0.000 1.031 438 F HN -0.059 nan 8.300 nan 0.000 0.500 439 L N -0.892 120.333 121.223 0.004 0.000 2.141 439 L HA -0.156 4.184 4.340 0.000 0.000 0.209 439 L C 2.592 179.433 176.870 -0.047 0.000 1.094 439 L CA 0.980 55.809 54.840 -0.018 0.000 0.763 439 L CB -0.831 41.223 42.059 -0.008 0.000 0.908 439 L HN 0.115 nan 8.230 nan 0.000 0.437 440 A N -0.160 122.615 122.820 -0.075 0.000 2.014 440 A HA -0.044 4.276 4.320 0.000 0.000 0.218 440 A C 2.499 180.020 177.584 -0.106 0.000 1.163 440 A CA 1.353 53.344 52.037 -0.077 0.000 0.652 440 A CB -0.440 18.506 19.000 -0.090 0.000 0.808 440 A HN 0.374 nan 8.150 nan 0.000 0.449 441 A N -0.479 122.206 122.820 -0.226 0.000 1.898 441 A HA 0.046 4.366 4.320 0.000 0.000 0.216 441 A C 2.184 179.642 177.584 -0.211 0.000 1.181 441 A CA 1.632 53.420 52.037 -0.416 0.000 0.620 441 A CB -0.786 17.631 19.000 -0.973 0.000 0.819 441 A HN 0.329 nan 8.150 nan 0.000 0.442 442 V N -0.019 119.814 119.914 -0.135 0.000 2.295 442 V HA -0.233 3.887 4.120 0.000 0.000 0.246 442 V C 2.631 178.729 176.094 0.007 0.000 1.049 442 V CA 2.236 64.513 62.300 -0.038 0.000 1.024 442 V CB -0.760 31.053 31.823 -0.018 0.000 0.648 442 V HN 0.642 nan 8.190 nan 0.000 0.447 443 R N -0.407 120.092 120.500 -0.001 0.000 2.120 443 R HA -0.161 4.179 4.340 0.000 0.000 0.234 443 R C 2.235 178.559 176.300 0.041 0.000 1.123 443 R CA 1.336 57.446 56.100 0.017 0.000 0.975 443 R CB -0.323 29.980 30.300 0.006 0.000 0.866 443 R HN 0.434 nan 8.270 nan 0.000 0.446 444 L N 0.754 122.015 121.223 0.064 0.000 2.079 444 L HA -0.142 4.198 4.340 0.000 0.000 0.210 444 L C -0.110 176.825 176.870 0.110 0.000 1.081 444 L CA 1.921 56.829 54.840 0.113 0.000 0.752 444 L CB -0.173 42.010 42.059 0.206 0.000 0.896 444 L HN 0.147 nan 8.230 nan 0.000 0.433 445 D N -2.409 118.059 120.400 0.113 0.000 2.476 445 D HA 0.309 4.949 4.640 0.000 0.000 0.251 445 D C -2.100 174.241 176.300 0.069 0.000 1.291 445 D CA -1.569 52.485 54.000 0.090 0.000 0.939 445 D CB 1.473 42.337 40.800 0.107 0.000 1.221 445 D HN -0.093 nan 8.370 nan 0.000 0.567 446 P HA 0.024 nan 4.420 nan 0.000 0.231 446 P C 1.224 178.545 177.300 0.035 0.000 1.168 446 P CA 0.402 63.524 63.100 0.037 0.000 0.779 446 P CB 0.409 32.127 31.700 0.029 0.000 0.844 447 T N -1.442 113.135 114.554 0.038 0.000 2.685 447 T HA -0.096 4.254 4.350 0.000 0.000 0.268 447 T C 0.991 175.712 174.700 0.036 0.000 1.034 447 T CA 1.597 63.717 62.100 0.033 0.000 1.149 447 T CB -0.291 68.597 68.868 0.032 0.000 0.860 447 T HN 0.178 nan 8.240 nan 0.000 0.449 448 S N -1.827 113.900 115.700 0.046 0.000 2.611 448 S HA 0.525 4.995 4.470 0.000 0.000 0.268 448 S C -1.636 172.998 174.600 0.056 0.000 1.156 448 S CA -0.956 57.272 58.200 0.046 0.000 0.817 448 S CB 0.784 64.012 63.200 0.047 0.000 1.122 448 S HN 0.223 nan 8.310 nan 0.000 0.466 449 I N 2.664 123.263 120.570 0.049 0.000 2.441 449 I HA 0.246 4.416 4.170 0.000 0.000 0.287 449 I C -0.195 175.965 176.117 0.071 0.000 1.049 449 I CA -0.218 61.111 61.300 0.049 0.000 1.381 449 I CB 0.706 38.724 38.000 0.030 0.000 1.409 449 I HN 0.512 nan 8.210 nan 0.000 0.523 450 D N 9.267 129.722 120.400 0.092 0.000 2.359 450 D HA 0.211 4.851 4.640 0.000 0.000 0.230 450 D C -1.772 174.588 176.300 0.100 0.000 1.118 450 D CA -2.174 51.908 54.000 0.137 0.000 0.844 450 D CB 1.901 42.837 40.800 0.227 0.000 1.059 450 D HN 0.179 nan 8.370 nan 0.000 0.493 451 P HA -0.111 nan 4.420 nan 0.000 0.216 451 P C 0.710 178.034 177.300 0.040 0.000 1.153 451 P CA 0.967 64.099 63.100 0.053 0.000 0.858 451 P CB 0.444 32.175 31.700 0.051 0.000 0.789 452 D N -0.937 119.515 120.400 0.087 0.000 2.183 452 D HA -0.062 4.578 4.640 0.000 0.000 0.203 452 D C 2.030 178.226 176.300 -0.173 0.000 0.969 452 D CA 0.871 54.863 54.000 -0.013 0.000 0.842 452 D CB -0.420 40.530 40.800 0.249 0.000 0.957 452 D HN 0.022 nan 8.370 nan 0.000 0.484 453 V N 1.549 121.482 119.914 0.031 0.000 2.307 453 V HA -0.205 3.915 4.120 0.000 0.000 0.245 453 V C 2.543 178.644 176.094 0.011 0.000 1.045 453 V CA 1.359 63.691 62.300 0.054 0.000 1.024 453 V CB -0.355 31.462 31.823 -0.011 0.000 0.651 453 V HN 0.108 nan 8.190 nan 0.000 0.449 454 Q N -0.981 118.799 119.800 -0.032 0.000 2.124 454 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 454 Q C 2.429 178.312 176.000 -0.196 0.000 0.977 454 Q CA 1.980 57.726 55.803 -0.095 0.000 0.850 454 Q CB -1.234 27.466 28.738 -0.064 0.000 0.901 454 Q HN 0.734 nan 8.270 nan 0.000 0.429 455 C N 0.182 119.408 119.300 -0.125 0.000 2.432 455 C HA -0.064 4.397 4.460 0.000 0.000 0.277 455 C C 2.774 177.640 174.990 -0.206 0.000 1.249 455 C CA 1.236 60.227 59.018 -0.044 0.000 1.725 455 C CB -1.209 26.524 27.740 -0.011 0.000 2.028 455 C HN 0.651 nan 8.230 nan 0.000 0.477 456 G N 0.300 108.886 108.800 -0.356 0.000 2.440 456 G HA2 -0.165 3.796 3.960 0.000 0.000 0.218 456 G HA3 -0.165 3.796 3.960 0.000 0.000 0.218 456 G C 1.636 176.073 174.900 -0.771 0.000 1.154 456 G CA 1.060 45.775 45.100 -0.642 0.000 0.767 456 G HN 0.592 nan 8.290 nan 0.000 0.552 457 L N 0.737 121.587 121.223 -0.622 0.000 2.093 457 L HA 0.022 4.362 4.340 0.000 0.000 0.208 457 L C 3.162 179.713 176.870 -0.531 0.000 1.085 457 L CA 0.868 55.327 54.840 -0.635 0.000 0.755 457 L CB -0.558 41.300 42.059 -0.336 0.000 0.904 457 L HN 0.337 nan 8.230 nan 0.000 0.435 458 G N -0.538 107.932 108.800 -0.550 0.000 2.422 458 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 458 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 458 G C 1.558 176.303 174.900 -0.259 0.000 1.146 458 G CA 0.937 45.538 45.100 -0.832 0.000 0.769 458 G HN 0.213 nan 8.290 nan 0.000 0.547 459 V N 0.722 120.558 119.914 -0.130 0.000 2.379 459 V HA -0.049 4.071 4.120 0.000 0.000 0.245 459 V C 2.878 178.933 176.094 -0.065 0.000 1.044 459 V CA 1.169 63.478 62.300 0.015 0.000 1.036 459 V CB -0.372 31.426 31.823 -0.042 0.000 0.664 459 V HN 0.324 nan 8.190 nan 0.000 0.453 460 L N -1.101 119.951 121.223 -0.284 0.000 2.046 460 L HA -0.165 4.175 4.340 0.000 0.000 0.208 460 L C 2.389 179.234 176.870 -0.042 0.000 1.077 460 L CA 1.882 56.566 54.840 -0.260 0.000 0.747 460 L CB -0.554 41.065 42.059 -0.732 0.000 0.896 460 L HN 0.259 nan 8.230 nan 0.000 0.432 461 F N -0.567 119.372 119.950 -0.018 0.000 2.365 461 F HA -0.153 4.374 4.527 0.000 0.000 0.300 461 F C 2.464 178.224 175.800 -0.067 0.000 1.090 461 F CA 0.511 58.493 58.000 -0.029 0.000 1.408 461 F CB -0.261 38.677 39.000 -0.104 0.000 1.060 461 F HN 0.184 nan 8.300 nan 0.000 0.534 462 N N 0.632 119.444 118.700 0.186 0.000 2.171 462 N HA -0.101 4.639 4.740 0.000 0.000 0.184 462 N C 1.971 177.557 175.510 0.126 0.000 1.021 462 N CA 0.945 54.137 53.050 0.237 0.000 0.854 462 N CB -0.200 38.482 38.487 0.324 0.000 0.994 462 N HN 0.301 nan 8.380 nan 0.000 0.426 463 L N 0.919 122.205 121.223 0.105 0.000 2.046 463 L HA -0.148 4.192 4.340 0.000 0.000 0.208 463 L C 2.331 179.139 176.870 -0.103 0.000 1.077 463 L CA 1.253 56.122 54.840 0.048 0.000 0.747 463 L CB -0.407 41.726 42.059 0.124 0.000 0.896 463 L HN 0.216 nan 8.230 nan 0.000 0.432 464 S N -1.025 114.594 115.700 -0.134 0.000 2.562 464 S HA 0.115 4.585 4.470 0.000 0.000 0.221 464 S C 1.548 176.000 174.600 -0.245 0.000 0.975 464 S CA 0.392 58.423 58.200 -0.280 0.000 0.918 464 S CB 0.348 63.435 63.200 -0.188 0.000 0.772 464 S HN 0.558 nan 8.310 nan 0.000 0.531 465 G N 1.139 109.729 108.800 -0.350 0.000 2.159 465 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 465 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 465 G C -0.146 174.231 174.900 -0.872 0.000 0.977 465 G CA 0.148 44.820 45.100 -0.713 0.000 0.652 465 G HN 0.617 nan 8.290 nan 0.000 0.531 466 E N 0.354 120.255 120.200 -0.499 0.000 2.122 466 E HA 0.380 4.730 4.350 0.000 0.000 0.288 466 E C 0.899 177.326 176.600 -0.289 0.000 1.260 466 E CA -0.643 55.559 56.400 -0.330 0.000 1.344 466 E CB -0.179 29.404 29.700 -0.194 0.000 1.337 466 E HN 0.670 nan 8.360 nan 0.000 0.484 467 Y N 0.415 120.716 120.300 0.001 0.000 2.256 467 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 467 Y C 1.988 177.870 175.900 -0.030 0.000 1.155 467 Y CA 0.547 58.655 58.100 0.014 0.000 1.203 467 Y CB 0.087 38.563 38.460 0.026 0.000 0.980 467 Y HN 0.330 nan 8.280 nan 0.000 0.530 468 D N 0.286 120.711 120.400 0.040 0.000 2.144 468 D HA -0.124 4.516 4.640 0.000 0.000 0.200 468 D C 1.791 178.022 176.300 -0.115 0.000 0.978 468 D CA 1.083 55.069 54.000 -0.023 0.000 0.833 468 D CB -0.055 40.718 40.800 -0.045 0.000 0.961 468 D HN 0.414 nan 8.370 nan 0.000 0.470 469 K N 0.700 120.944 120.400 -0.259 0.000 2.097 469 K HA -0.029 4.291 4.320 0.000 0.000 0.205 469 K C 2.143 178.576 176.600 -0.279 0.000 1.050 469 K CA 0.826 56.838 56.287 -0.458 0.000 0.938 469 K CB 0.034 31.856 32.500 -1.131 0.000 0.718 469 K HN -0.020 nan 8.250 nan 0.000 0.442 470 A N 1.205 123.957 122.820 -0.113 0.000 1.933 470 A HA -0.111 4.209 4.320 0.000 0.000 0.218 470 A C 2.375 179.903 177.584 -0.093 0.000 1.175 470 A CA 1.234 53.239 52.037 -0.054 0.000 0.628 470 A CB -0.627 18.458 19.000 0.142 0.000 0.814 470 A HN 0.052 nan 8.150 nan 0.000 0.444 471 V N 0.770 120.704 119.914 0.034 0.000 2.287 471 V HA -0.277 3.843 4.120 0.000 0.000 0.248 471 V C 2.188 178.278 176.094 -0.006 0.000 1.053 471 V CA 2.407 64.748 62.300 0.068 0.000 1.027 471 V CB -0.809 31.042 31.823 0.048 0.000 0.646 471 V HN 0.512 nan 8.190 nan 0.000 0.447 472 D N -0.666 119.697 120.400 -0.062 0.000 2.149 472 D HA -0.157 4.483 4.640 0.000 0.000 0.198 472 D C 2.158 178.403 176.300 -0.091 0.000 0.990 472 D CA 1.681 55.638 54.000 -0.073 0.000 0.839 472 D CB -0.426 40.318 40.800 -0.094 0.000 0.948 472 D HN 0.479 nan 8.370 nan 0.000 0.460 473 C N -0.049 119.155 119.300 -0.159 0.000 2.462 473 C HA -0.079 4.381 4.460 0.000 0.000 0.278 473 C C 2.646 177.503 174.990 -0.222 0.000 1.253 473 C CA 0.118 58.999 59.018 -0.228 0.000 1.713 473 C CB -1.364 26.159 27.740 -0.362 0.000 2.049 473 C HN 0.284 nan 8.230 nan 0.000 0.477 474 F N 0.926 120.841 119.950 -0.057 0.000 2.234 474 F HA -0.149 4.378 4.527 0.000 0.000 0.299 474 F C 2.627 178.322 175.800 -0.174 0.000 1.087 474 F CA 1.401 59.332 58.000 -0.115 0.000 1.340 474 F CB -0.771 38.162 39.000 -0.111 0.000 1.031 474 F HN 0.170 nan 8.300 nan 0.000 0.500 475 T N -0.112 114.446 114.554 0.008 0.000 2.777 475 T HA -0.162 4.188 4.350 0.000 0.000 0.266 475 T C 2.263 176.921 174.700 -0.070 0.000 1.040 475 T CA 1.187 63.243 62.100 -0.073 0.000 1.141 475 T CB -0.477 68.364 68.868 -0.046 0.000 0.868 475 T HN 0.315 nan 8.240 nan 0.000 0.444 476 A N 1.426 124.217 122.820 -0.049 0.000 1.902 476 A HA 0.157 4.477 4.320 0.000 0.000 0.217 476 A C 2.626 180.191 177.584 -0.032 0.000 1.181 476 A CA 1.809 53.824 52.037 -0.037 0.000 0.623 476 A CB -1.057 17.922 19.000 -0.034 0.000 0.818 476 A HN 0.500 nan 8.150 nan 0.000 0.443 477 A N -0.266 122.536 122.820 -0.030 0.000 1.902 477 A HA -0.034 4.287 4.320 0.000 0.000 0.217 477 A C 2.087 179.638 177.584 -0.055 0.000 1.181 477 A CA 1.439 53.466 52.037 -0.017 0.000 0.623 477 A CB -0.628 18.389 19.000 0.027 0.000 0.818 477 A HN 0.464 nan 8.150 nan 0.000 0.443 478 L N 0.820 121.966 121.223 -0.129 0.000 2.353 478 L HA -0.166 4.174 4.340 0.000 0.000 0.220 478 L C 2.797 179.612 176.870 -0.091 0.000 1.133 478 L CA 1.265 55.977 54.840 -0.213 0.000 0.798 478 L CB -0.335 41.428 42.059 -0.493 0.000 0.922 478 L HN 0.637 nan 8.230 nan 0.000 0.445 479 S N -1.533 114.137 115.700 -0.051 0.000 2.453 479 S HA -0.064 4.407 4.470 0.000 0.000 0.231 479 S C 1.618 176.226 174.600 0.014 0.000 1.005 479 S CA 0.806 59.002 58.200 -0.007 0.000 0.949 479 S CB -0.103 63.096 63.200 -0.003 0.000 0.774 479 S HN 0.207 nan 8.310 nan 0.000 0.510 480 V N 0.525 120.445 119.914 0.010 0.000 3.085 480 V HA 0.326 4.446 4.120 0.000 0.000 0.245 480 V C 1.143 177.256 176.094 0.033 0.000 1.114 480 V CA 0.452 62.769 62.300 0.027 0.000 1.108 480 V CB -0.369 31.474 31.823 0.034 0.000 0.798 480 V HN 0.340 nan 8.190 nan 0.000 0.471 481 R N 0.243 120.755 120.500 0.019 0.000 2.564 481 R HA 0.277 4.617 4.340 0.000 0.000 0.282 481 R C -2.166 174.163 176.300 0.048 0.000 1.573 481 R CA -1.415 54.705 56.100 0.033 0.000 1.588 481 R CB 1.230 31.538 30.300 0.013 0.000 1.154 481 R HN 0.260 nan 8.270 nan 0.000 0.606 482 P HA -0.132 nan 4.420 nan 0.000 0.219 482 P C 0.167 177.697 177.300 0.385 0.000 1.146 482 P CA 1.121 64.346 63.100 0.208 0.000 0.808 482 P CB 0.291 32.102 31.700 0.184 0.000 0.779 483 N N -0.871 117.990 118.700 0.269 0.000 2.279 483 N HA 0.009 4.749 4.740 0.000 0.000 0.226 483 N C -0.129 175.554 175.510 0.288 0.000 1.126 483 N CA 0.178 53.408 53.050 0.301 0.000 0.846 483 N CB -0.069 38.536 38.487 0.196 0.000 1.050 483 N HN 0.141 nan 8.380 nan 0.000 0.502 484 D N 0.975 121.511 120.400 0.227 0.000 2.393 484 D HA -0.022 4.618 4.640 0.000 0.000 0.232 484 D C 1.054 177.478 176.300 0.207 0.000 1.192 484 D CA -0.561 53.476 54.000 0.060 0.000 0.882 484 D CB 0.528 41.299 40.800 -0.047 0.000 1.038 484 D HN 0.272 nan 8.370 nan 0.000 0.499 485 Y N 2.620 123.088 120.300 0.280 0.000 2.421 485 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 485 Y C 1.784 177.907 175.900 0.370 0.000 1.136 485 Y CA 0.372 58.694 58.100 0.370 0.000 1.255 485 Y CB -0.506 38.106 38.460 0.253 0.000 0.991 485 Y HN 0.286 nan 8.280 nan 0.000 0.552 486 L N 0.054 121.247 121.223 -0.050 0.000 2.093 486 L HA -0.130 4.210 4.340 0.000 0.000 0.208 486 L C 2.406 179.284 176.870 0.013 0.000 1.085 486 L CA 0.984 55.852 54.840 0.047 0.000 0.755 486 L CB -0.467 41.490 42.059 -0.171 0.000 0.904 486 L HN 0.323 nan 8.230 nan 0.000 0.435 487 L N -1.851 119.329 121.223 -0.071 0.000 2.093 487 L HA -0.184 4.156 4.340 0.000 0.000 0.208 487 L C 2.386 179.114 176.870 -0.237 0.000 1.085 487 L CA 1.423 56.143 54.840 -0.201 0.000 0.755 487 L CB -0.463 41.462 42.059 -0.223 0.000 0.904 487 L HN 0.329 nan 8.230 nan 0.000 0.435 488 W N 0.446 121.752 121.300 0.011 0.000 2.363 488 W HA -0.200 4.460 4.660 0.000 0.000 0.296 488 W C 2.552 179.058 176.519 -0.022 0.000 1.212 488 W CA 1.412 58.766 57.345 0.015 0.000 1.260 488 W CB -0.341 29.173 29.460 0.090 0.000 1.131 488 W HN 0.229 nan 8.180 nan 0.000 0.530 489 N N 0.479 119.342 118.700 0.272 0.000 2.142 489 N HA -0.156 4.584 4.740 0.000 0.000 0.186 489 N C 1.542 177.054 175.510 0.005 0.000 1.023 489 N CA 1.575 54.745 53.050 0.200 0.000 0.852 489 N CB -0.138 38.468 38.487 0.197 0.000 0.998 489 N HN -0.015 nan 8.380 nan 0.000 0.424 490 K N -0.286 119.978 120.400 -0.227 0.000 2.097 490 K HA -0.105 4.216 4.320 0.000 0.000 0.205 490 K C 1.787 178.021 176.600 -0.609 0.000 1.050 490 K CA 0.923 56.852 56.287 -0.598 0.000 0.938 490 K CB -0.242 31.503 32.500 -1.258 0.000 0.718 490 K HN 0.181 nan 8.250 nan 0.000 0.442 491 L N 0.927 121.880 121.223 -0.450 0.000 2.046 491 L HA -0.053 4.287 4.340 0.000 0.000 0.208 491 L C 2.057 178.844 176.870 -0.139 0.000 1.077 491 L CA 2.012 56.767 54.840 -0.143 0.000 0.747 491 L CB -1.025 40.965 42.059 -0.114 0.000 0.896 491 L HN 0.159 nan 8.230 nan 0.000 0.432 492 G N -0.914 107.737 108.800 -0.248 0.000 2.421 492 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 492 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 492 G C 1.600 176.286 174.900 -0.356 0.000 1.171 492 G CA 0.883 45.609 45.100 -0.623 0.000 0.775 492 G HN 0.652 nan 8.290 nan 0.000 0.543 493 A N 0.136 122.940 122.820 -0.026 0.000 1.933 493 A HA -0.002 4.319 4.320 0.000 0.000 0.218 493 A C 2.527 180.099 177.584 -0.020 0.000 1.175 493 A CA 2.440 54.525 52.037 0.080 0.000 0.628 493 A CB -0.893 18.154 19.000 0.079 0.000 0.814 493 A HN 0.308 nan 8.150 nan 0.000 0.444 494 T N 0.488 115.044 114.554 0.002 0.000 2.708 494 T HA -0.091 4.259 4.350 0.000 0.000 0.266 494 T C 1.819 176.498 174.700 -0.036 0.000 1.037 494 T CA 1.466 63.607 62.100 0.069 0.000 1.146 494 T CB -0.395 68.647 68.868 0.291 0.000 0.865 494 T HN 0.366 nan 8.240 nan 0.000 0.435 495 L N 0.741 121.937 121.223 -0.045 0.000 2.042 495 L HA -0.134 4.206 4.340 0.000 0.000 0.210 495 L C 3.020 179.829 176.870 -0.102 0.000 1.076 495 L CA 1.284 56.084 54.840 -0.066 0.000 0.749 495 L CB -0.646 41.356 42.059 -0.095 0.000 0.893 495 L HN 0.255 nan 8.230 nan 0.000 0.432 496 A N 0.055 122.809 122.820 -0.109 0.000 1.902 496 A HA -0.201 4.119 4.320 0.000 0.000 0.217 496 A C 2.028 179.512 177.584 -0.167 0.000 1.181 496 A CA 1.812 53.798 52.037 -0.086 0.000 0.623 496 A CB -0.520 18.480 19.000 0.001 0.000 0.818 496 A HN 0.448 nan 8.150 nan 0.000 0.443 497 N N 0.142 118.659 118.700 -0.305 0.000 2.244 497 N HA -0.083 4.657 4.740 0.000 0.000 0.183 497 N C 1.571 176.710 175.510 -0.618 0.000 1.016 497 N CA 1.268 53.954 53.050 -0.608 0.000 0.866 497 N CB -0.501 37.286 38.487 -1.168 0.000 0.980 497 N HN 0.473 nan 8.380 nan 0.000 0.430 498 G N 0.342 108.920 108.800 -0.370 0.000 3.181 498 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 498 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 498 G C 0.208 175.085 174.900 -0.038 0.000 1.182 498 G CA -0.265 44.789 45.100 -0.076 0.000 0.791 498 G HN 0.177 nan 8.290 nan 0.000 0.537 499 N N -0.279 118.375 118.700 -0.076 0.000 2.741 499 N HA -0.152 4.588 4.740 0.000 0.000 0.250 499 N C 0.191 175.683 175.510 -0.030 0.000 1.115 499 N CA 0.913 53.938 53.050 -0.041 0.000 0.724 499 N CB -1.125 37.352 38.487 -0.015 0.000 1.090 499 N HN 0.590 nan 8.380 nan 0.000 0.558 500 Q N -0.511 119.265 119.800 -0.039 0.000 2.715 500 Q HA 0.319 4.659 4.340 0.000 0.000 0.399 500 Q C 0.783 176.757 176.000 -0.043 0.000 1.017 500 Q CA -0.263 55.520 55.803 -0.032 0.000 1.077 500 Q CB 0.432 29.154 28.738 -0.027 0.000 1.350 500 Q HN 0.158 nan 8.270 nan 0.000 0.421 501 S N 0.880 116.559 115.700 -0.035 0.000 2.380 501 S HA -0.260 4.210 4.470 0.000 0.000 0.229 501 S C 1.689 176.271 174.600 -0.031 0.000 1.043 501 S CA 1.701 59.885 58.200 -0.027 0.000 1.038 501 S CB 0.069 63.258 63.200 -0.019 0.000 0.872 501 S HN 0.509 nan 8.310 nan 0.000 0.456 502 E N 1.094 121.276 120.200 -0.029 0.000 2.031 502 E HA -0.166 4.184 4.350 0.000 0.000 0.193 502 E C 1.916 178.493 176.600 -0.037 0.000 0.994 502 E CA 1.420 57.803 56.400 -0.028 0.000 0.800 502 E CB -0.163 29.524 29.700 -0.021 0.000 0.752 502 E HN 0.507 nan 8.360 nan 0.000 0.447 503 E N -0.139 120.036 120.200 -0.041 0.000 2.150 503 E HA -0.081 4.269 4.350 0.000 0.000 0.193 503 E C 1.797 178.337 176.600 -0.100 0.000 0.985 503 E CA 0.998 57.371 56.400 -0.044 0.000 0.814 503 E CB -0.252 29.431 29.700 -0.027 0.000 0.752 503 E HN 0.356 nan 8.360 nan 0.000 0.466 504 A N 0.655 123.386 122.820 -0.149 0.000 1.858 504 A HA -0.177 4.143 4.320 0.000 0.000 0.216 504 A C 2.474 179.822 177.584 -0.393 0.000 1.190 504 A CA 1.483 53.311 52.037 -0.348 0.000 0.617 504 A CB -0.931 17.925 19.000 -0.240 0.000 0.827 504 A HN 0.149 nan 8.150 nan 0.000 0.443 505 V N 0.018 119.875 119.914 -0.095 0.000 2.317 505 V HA -0.334 3.786 4.120 0.000 0.000 0.251 505 V C 3.041 179.119 176.094 -0.028 0.000 1.065 505 V CA 2.209 64.526 62.300 0.028 0.000 1.049 505 V CB -1.293 30.536 31.823 0.010 0.000 0.651 505 V HN 0.650 nan 8.190 nan 0.000 0.450 506 A N -0.302 122.481 122.820 -0.063 0.000 1.902 506 A HA -0.089 4.231 4.320 0.000 0.000 0.217 506 A C 2.438 179.977 177.584 -0.076 0.000 1.181 506 A CA 2.065 54.066 52.037 -0.059 0.000 0.623 506 A CB -0.781 18.199 19.000 -0.033 0.000 0.818 506 A HN 0.587 nan 8.150 nan 0.000 0.443 507 A N -1.043 121.736 122.820 -0.069 0.000 1.877 507 A HA -0.128 4.192 4.320 0.000 0.000 0.216 507 A C 2.113 179.708 177.584 0.019 0.000 1.186 507 A CA 1.543 53.618 52.037 0.063 0.000 0.620 507 A CB -0.980 18.006 19.000 -0.022 0.000 0.822 507 A HN 0.656 nan 8.150 nan 0.000 0.443 508 Y N -0.568 119.732 120.300 -0.000 0.000 2.165 508 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 508 Y C 2.792 178.627 175.900 -0.109 0.000 1.155 508 Y CA 1.412 59.470 58.100 -0.071 0.000 1.164 508 Y CB -0.216 38.159 38.460 -0.143 0.000 0.978 508 Y HN 0.209 nan 8.280 nan 0.000 0.513 509 R N -0.220 120.296 120.500 0.026 0.000 2.120 509 R HA -0.178 4.162 4.340 0.000 0.000 0.234 509 R C 2.283 178.502 176.300 -0.135 0.000 1.123 509 R CA 1.343 57.410 56.100 -0.055 0.000 0.975 509 R CB -0.235 30.027 30.300 -0.064 0.000 0.866 509 R HN 0.113 nan 8.270 nan 0.000 0.446 510 R N 0.923 121.260 120.500 -0.271 0.000 2.075 510 R HA -0.020 4.320 4.340 0.000 0.000 0.232 510 R C 1.961 178.047 176.300 -0.357 0.000 1.126 510 R CA 1.740 57.520 56.100 -0.533 0.000 0.963 510 R CB -0.615 28.894 30.300 -1.318 0.000 0.858 510 R HN 0.214 nan 8.270 nan 0.000 0.435 511 A N 0.430 123.182 122.820 -0.113 0.000 1.908 511 A HA -0.113 4.208 4.320 0.000 0.000 0.218 511 A C 2.224 179.896 177.584 0.146 0.000 1.181 511 A CA 1.567 53.720 52.037 0.193 0.000 0.627 511 A CB -0.661 18.557 19.000 0.364 0.000 0.818 511 A HN 0.362 nan 8.150 nan 0.000 0.445 512 L N -0.935 120.320 121.223 0.053 0.000 2.291 512 L HA -0.135 4.205 4.340 0.000 0.000 0.214 512 L C 2.451 179.311 176.870 -0.017 0.000 1.120 512 L CA 1.055 55.909 54.840 0.023 0.000 0.799 512 L CB -0.391 41.662 42.059 -0.010 0.000 0.925 512 L HN 0.484 nan 8.230 nan 0.000 0.446 513 E N 0.062 120.233 120.200 -0.049 0.000 2.107 513 E HA -0.154 4.196 4.350 0.000 0.000 0.191 513 E C 2.246 178.821 176.600 -0.042 0.000 0.982 513 E CA 0.886 57.251 56.400 -0.058 0.000 0.809 513 E CB 0.063 29.705 29.700 -0.097 0.000 0.756 513 E HN 0.475 nan 8.360 nan 0.000 0.459 514 L N -0.191 121.018 121.223 -0.023 0.000 2.209 514 L HA -0.047 4.293 4.340 0.000 0.000 0.207 514 L C 1.116 177.930 176.870 -0.093 0.000 1.094 514 L CA 0.481 55.330 54.840 0.016 0.000 0.790 514 L CB 0.338 42.493 42.059 0.161 0.000 0.932 514 L HN 0.005 nan 8.230 nan 0.000 0.447 515 Q N -0.779 118.917 119.800 -0.172 0.000 3.412 515 Q HA 0.234 4.574 4.340 0.000 0.000 0.219 515 Q C -2.208 173.720 176.000 -0.120 0.000 0.913 515 Q CA -1.706 53.901 55.803 -0.327 0.000 0.722 515 Q CB 1.121 29.272 28.738 -0.978 0.000 1.385 515 Q HN -0.159 nan 8.270 nan 0.000 0.461 516 P HA -0.081 nan 4.420 nan 0.000 0.220 516 P C 0.731 178.029 177.300 -0.003 0.000 1.144 516 P CA 1.601 64.686 63.100 -0.025 0.000 0.800 516 P CB 0.349 32.032 31.700 -0.029 0.000 0.772 517 G N -2.481 106.306 108.800 -0.020 0.000 3.233 517 G HA2 -0.100 3.860 3.960 0.000 0.000 0.227 517 G HA3 -0.100 3.860 3.960 0.000 0.000 0.227 517 G C -0.117 174.827 174.900 0.074 0.000 1.175 517 G CA -0.229 44.876 45.100 0.008 0.000 0.781 517 G HN 0.314 nan 8.290 nan 0.000 0.542 518 Y N 2.557 122.810 120.300 -0.079 0.000 2.518 518 Y HA 0.050 4.600 4.550 0.000 0.000 0.337 518 Y C 1.475 177.373 175.900 -0.004 0.000 1.261 518 Y CA -1.185 56.890 58.100 -0.041 0.000 1.856 518 Y CB 0.092 38.522 38.460 -0.050 0.000 1.798 518 Y HN 0.034 nan 8.280 nan 0.000 0.440 519 I N 2.718 123.431 120.570 0.238 0.000 2.145 519 I HA -0.397 3.773 4.170 0.000 0.000 0.244 519 I C 2.456 178.614 176.117 0.068 0.000 1.075 519 I CA 1.678 63.045 61.300 0.112 0.000 1.332 519 I CB -1.035 37.015 38.000 0.084 0.000 1.033 519 I HN 0.595 nan 8.210 nan 0.000 0.410 520 R N 0.560 121.128 120.500 0.114 0.000 2.091 520 R HA -0.161 4.179 4.340 0.000 0.000 0.238 520 R C 2.562 178.722 176.300 -0.234 0.000 1.136 520 R CA 2.056 58.169 56.100 0.021 0.000 0.959 520 R CB -0.304 30.082 30.300 0.143 0.000 0.856 520 R HN 0.205 nan 8.270 nan 0.000 0.437 521 S N -0.285 115.008 115.700 -0.678 0.000 2.402 521 S HA -0.101 4.369 4.470 0.000 0.000 0.229 521 S C 1.882 176.181 174.600 -0.501 0.000 1.021 521 S CA 1.183 58.952 58.200 -0.718 0.000 0.974 521 S CB -0.203 62.436 63.200 -0.935 0.000 0.800 521 S HN 0.370 nan 8.310 nan 0.000 0.484 522 R N 0.073 120.406 120.500 -0.278 0.000 2.081 522 R HA -0.091 4.249 4.340 0.000 0.000 0.235 522 R C 2.047 178.257 176.300 -0.150 0.000 1.131 522 R CA 1.869 57.853 56.100 -0.192 0.000 0.960 522 R CB -1.101 29.174 30.300 -0.043 0.000 0.856 522 R HN 0.555 nan 8.270 nan 0.000 0.436 523 Y N 1.196 121.400 120.300 -0.159 0.000 2.145 523 Y HA -0.152 4.399 4.550 0.000 0.000 0.286 523 Y C 1.565 177.404 175.900 -0.103 0.000 1.145 523 Y CA 1.945 60.050 58.100 0.009 0.000 1.148 523 Y CB -0.498 37.947 38.460 -0.024 0.000 0.981 523 Y HN 0.166 nan 8.280 nan 0.000 0.507 524 N N 0.455 118.866 118.700 -0.481 0.000 2.166 524 N HA -0.168 4.572 4.740 0.000 0.000 0.186 524 N C 1.890 176.852 175.510 -0.914 0.000 1.019 524 N CA 1.403 53.972 53.050 -0.801 0.000 0.856 524 N CB -0.728 37.099 38.487 -1.100 0.000 0.993 524 N HN 0.434 nan 8.380 nan 0.000 0.426 525 L N 0.962 121.617 121.223 -0.946 0.000 2.046 525 L HA 0.019 4.359 4.340 0.000 0.000 0.208 525 L C 2.039 178.602 176.870 -0.512 0.000 1.077 525 L CA 1.838 56.281 54.840 -0.662 0.000 0.747 525 L CB -1.201 40.445 42.059 -0.689 0.000 0.896 525 L HN 0.142 nan 8.230 nan 0.000 0.432 526 G N -0.341 108.137 108.800 -0.538 0.000 2.422 526 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 526 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 526 G C 1.660 176.371 174.900 -0.315 0.000 1.146 526 G CA 1.100 45.814 45.100 -0.643 0.000 0.769 526 G HN 0.485 nan 8.290 nan 0.000 0.547 527 I N 0.839 121.322 120.570 -0.144 0.000 2.226 527 I HA -0.158 4.012 4.170 0.000 0.000 0.245 527 I C 2.923 179.005 176.117 -0.058 0.000 1.100 527 I CA 1.079 62.346 61.300 -0.055 0.000 1.374 527 I CB -0.146 37.716 38.000 -0.229 0.000 1.057 527 I HN 0.086 nan 8.210 nan 0.000 0.413 528 S N -0.355 115.299 115.700 -0.078 0.000 2.423 528 S HA -0.154 4.316 4.470 0.000 0.000 0.231 528 S C 2.121 176.699 174.600 -0.037 0.000 1.014 528 S CA 0.957 59.151 58.200 -0.010 0.000 0.965 528 S CB -0.322 62.935 63.200 0.095 0.000 0.785 528 S HN 0.487 nan 8.310 nan 0.000 0.495 529 C N 1.240 120.494 119.300 -0.076 0.000 2.446 529 C HA 0.042 4.502 4.460 0.000 0.000 0.277 529 C C 2.384 177.328 174.990 -0.075 0.000 1.275 529 C CA 0.215 59.188 59.018 -0.075 0.000 1.727 529 C CB -1.269 26.425 27.740 -0.077 0.000 2.010 529 C HN 0.574 nan 8.230 nan 0.000 0.486 530 I N 1.758 122.316 120.570 -0.019 0.000 2.208 530 I HA -0.225 3.945 4.170 0.000 0.000 0.245 530 I C 2.065 178.199 176.117 0.028 0.000 1.097 530 I CA 1.455 62.801 61.300 0.076 0.000 1.363 530 I CB -0.614 37.491 38.000 0.174 0.000 1.051 530 I HN 0.452 nan 8.210 nan 0.000 0.413 531 N N 1.023 119.728 118.700 0.008 0.000 2.223 531 N HA -0.115 4.625 4.740 0.000 0.000 0.185 531 N C 1.717 177.211 175.510 -0.027 0.000 1.016 531 N CA 1.245 54.296 53.050 0.001 0.000 0.863 531 N CB -0.288 38.195 38.487 -0.006 0.000 0.983 531 N HN 0.381 nan 8.380 nan 0.000 0.429 532 L N -0.192 120.996 121.223 -0.057 0.000 2.591 532 L HA 0.171 4.511 4.340 0.000 0.000 0.228 532 L C 1.278 178.072 176.870 -0.127 0.000 1.133 532 L CA 0.158 54.955 54.840 -0.071 0.000 0.880 532 L CB -0.275 41.748 42.059 -0.060 0.000 1.033 532 L HN 0.214 nan 8.230 nan 0.000 0.450 533 G N 0.151 108.818 108.800 -0.221 0.000 2.179 533 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 533 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 533 G C 0.519 175.059 174.900 -0.601 0.000 0.977 533 G CA 0.132 44.965 45.100 -0.444 0.000 0.641 533 G HN 0.466 nan 8.290 nan 0.000 0.533 534 A N 1.041 123.645 122.820 -0.359 0.000 3.091 534 A HA 0.585 4.905 4.320 0.000 0.000 0.264 534 A C 1.375 178.851 177.584 -0.179 0.000 1.673 534 A CA 0.478 52.384 52.037 -0.218 0.000 1.362 534 A CB -0.419 18.516 19.000 -0.108 0.000 1.137 534 A HN 0.495 nan 8.150 nan 0.000 0.617 535 H N 0.742 119.821 119.070 0.015 0.000 2.387 535 H HA -0.160 4.397 4.556 0.000 0.000 0.299 535 H C 2.116 177.446 175.328 0.003 0.000 1.099 535 H CA 1.997 58.058 56.048 0.022 0.000 1.315 535 H CB 0.028 29.826 29.762 0.060 0.000 1.380 535 H HN 0.735 nan 8.280 nan 0.000 0.513 536 R N 0.951 121.532 120.500 0.135 0.000 2.081 536 R HA -0.123 4.218 4.340 0.000 0.000 0.235 536 R C 2.295 178.578 176.300 -0.029 0.000 1.131 536 R CA 1.404 57.571 56.100 0.111 0.000 0.960 536 R CB 0.015 30.403 30.300 0.146 0.000 0.856 536 R HN 0.366 nan 8.270 nan 0.000 0.436 537 E N -0.383 119.778 120.200 -0.065 0.000 2.153 537 E HA -0.178 4.172 4.350 0.000 0.000 0.194 537 E C 1.709 178.171 176.600 -0.230 0.000 0.988 537 E CA 0.990 57.293 56.400 -0.161 0.000 0.811 537 E CB -0.020 29.629 29.700 -0.085 0.000 0.746 537 E HN 0.479 nan 8.360 nan 0.000 0.466 538 A N 0.457 123.166 122.820 -0.185 0.000 1.877 538 A HA -0.148 4.172 4.320 0.000 0.000 0.216 538 A C 2.398 179.584 177.584 -0.663 0.000 1.186 538 A CA 1.406 53.192 52.037 -0.418 0.000 0.620 538 A CB -0.768 18.079 19.000 -0.256 0.000 0.822 538 A HN 0.207 nan 8.150 nan 0.000 0.443 539 V N 0.440 120.154 119.914 -0.332 0.000 2.332 539 V HA -0.317 3.803 4.120 0.000 0.000 0.248 539 V C 2.427 178.287 176.094 -0.391 0.000 1.055 539 V CA 2.432 64.543 62.300 -0.314 0.000 1.038 539 V CB -0.939 30.553 31.823 -0.552 0.000 0.651 539 V HN 0.661 nan 8.190 nan 0.000 0.450 540 E N -1.113 118.848 120.200 -0.397 0.000 2.077 540 E HA -0.211 4.139 4.350 0.000 0.000 0.193 540 E C 2.223 178.628 176.600 -0.326 0.000 0.989 540 E CA 1.300 57.497 56.400 -0.338 0.000 0.800 540 E CB -0.240 29.264 29.700 -0.328 0.000 0.746 540 E HN 0.686 nan 8.360 nan 0.000 0.452 541 H N -0.155 118.726 119.070 -0.315 0.000 2.353 541 H HA -0.084 4.472 4.556 0.000 0.000 0.300 541 H C 2.044 177.259 175.328 -0.188 0.000 1.090 541 H CA 1.086 56.958 56.048 -0.293 0.000 1.327 541 H CB -0.351 29.160 29.762 -0.417 0.000 1.383 541 H HN 0.241 nan 8.280 nan 0.000 0.508 542 F N 0.571 120.503 119.950 -0.029 0.000 2.146 542 F HA -0.137 4.390 4.527 0.000 0.000 0.298 542 F C 2.619 178.287 175.800 -0.220 0.000 1.096 542 F CA 0.182 58.116 58.000 -0.109 0.000 1.275 542 F CB -0.242 38.679 39.000 -0.132 0.000 1.008 542 F HN -0.004 nan 8.300 nan 0.000 0.480 543 L N -0.200 120.987 121.223 -0.059 0.000 2.046 543 L HA -0.189 4.151 4.340 0.000 0.000 0.208 543 L C 2.518 179.328 176.870 -0.100 0.000 1.077 543 L CA 1.075 55.828 54.840 -0.145 0.000 0.747 543 L CB -0.581 41.393 42.059 -0.141 0.000 0.896 543 L HN 0.104 nan 8.230 nan 0.000 0.432 544 E N 0.285 120.445 120.200 -0.066 0.000 2.077 544 E HA -0.200 4.150 4.350 0.000 0.000 0.193 544 E C 2.289 178.873 176.600 -0.026 0.000 0.989 544 E CA 1.418 57.795 56.400 -0.038 0.000 0.800 544 E CB -0.166 29.519 29.700 -0.024 0.000 0.746 544 E HN 0.465 nan 8.360 nan 0.000 0.452 545 A N 1.249 124.062 122.820 -0.012 0.000 1.877 545 A HA -0.141 4.179 4.320 0.000 0.000 0.216 545 A C 2.409 179.955 177.584 -0.063 0.000 1.186 545 A CA 1.138 53.168 52.037 -0.012 0.000 0.620 545 A CB -0.758 18.259 19.000 0.029 0.000 0.822 545 A HN 0.176 nan 8.150 nan 0.000 0.443 546 L N -0.505 120.636 121.223 -0.136 0.000 2.083 546 L HA -0.199 4.141 4.340 0.000 0.000 0.209 546 L C 2.509 179.327 176.870 -0.087 0.000 1.083 546 L CA 1.578 56.298 54.840 -0.199 0.000 0.752 546 L CB -0.605 41.171 42.059 -0.472 0.000 0.899 546 L HN 0.463 nan 8.230 nan 0.000 0.433 547 N N 0.250 118.910 118.700 -0.066 0.000 2.166 547 N HA -0.171 4.569 4.740 0.000 0.000 0.186 547 N C 1.894 177.401 175.510 -0.004 0.000 1.019 547 N CA 1.422 54.462 53.050 -0.018 0.000 0.856 547 N CB -0.046 38.432 38.487 -0.014 0.000 0.993 547 N HN 0.199 nan 8.380 nan 0.000 0.426 548 M N -0.128 119.465 119.600 -0.011 0.000 2.175 548 M HA -0.141 4.340 4.480 0.000 0.000 0.264 548 M C 1.942 178.244 176.300 0.005 0.000 1.063 548 M CA 1.346 56.645 55.300 -0.002 0.000 1.119 548 M CB -0.135 32.465 32.600 -0.000 0.000 1.377 548 M HN 0.246 nan 8.290 nan 0.000 0.415 549 Q N -0.504 119.298 119.800 0.003 0.000 2.083 549 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 549 Q C 2.088 178.108 176.000 0.033 0.000 0.969 549 Q CA 1.066 56.880 55.803 0.017 0.000 0.838 549 Q CB -0.255 28.491 28.738 0.013 0.000 0.900 549 Q HN 0.464 nan 8.270 nan 0.000 0.436 550 R N 1.692 122.216 120.500 0.041 0.000 2.120 550 R HA -0.096 4.244 4.340 0.000 0.000 0.234 550 R C 0.517 176.841 176.300 0.040 0.000 1.123 550 R CA 1.012 57.147 56.100 0.058 0.000 0.975 550 R CB 0.130 30.475 30.300 0.075 0.000 0.866 550 R HN -0.004 nan 8.270 nan 0.000 0.446 551 K N 1.498 121.914 120.400 0.026 0.000 3.216 551 K HA 0.032 4.353 4.320 0.000 0.000 0.277 551 K C -0.583 176.023 176.600 0.010 0.000 1.246 551 K CA -0.010 56.288 56.287 0.017 0.000 1.227 551 K CB 0.298 32.804 32.500 0.010 0.000 1.487 551 K HN 0.243 nan 8.250 nan 0.000 0.341 561 A N 2.558 125.411 122.820 0.054 0.000 2.450 561 A HA 0.706 5.026 4.320 0.000 0.000 0.255 561 A C 0.513 178.141 177.584 0.072 0.000 1.096 561 A CA 0.247 52.319 52.037 0.057 0.000 0.778 561 A CB 0.129 19.153 19.000 0.040 0.000 1.031 561 A HN 0.694 nan 8.150 nan 0.000 0.494 562 M N 1.775 121.443 119.600 0.114 0.000 2.472 562 M HA 0.275 4.755 4.480 0.000 0.000 0.331 562 M C 0.188 176.562 176.300 0.123 0.000 1.170 562 M CA -0.240 55.145 55.300 0.141 0.000 1.009 562 M CB 1.977 34.773 32.600 0.327 0.000 1.672 562 M HN 0.621 nan 8.290 nan 0.000 0.453 563 S N 2.050 117.768 115.700 0.030 0.000 2.488 563 S HA 0.032 4.502 4.470 0.000 0.000 0.278 563 S C 0.985 175.609 174.600 0.039 0.000 1.259 563 S CA -0.465 57.718 58.200 -0.027 0.000 1.061 563 S CB 0.509 63.612 63.200 -0.163 0.000 0.910 563 S HN 0.586 nan 8.310 nan 0.000 0.491 564 E N 3.176 123.404 120.200 0.046 0.000 2.118 564 E HA -0.180 4.170 4.350 0.000 0.000 0.195 564 E C 1.791 178.404 176.600 0.021 0.000 0.992 564 E CA 1.071 57.516 56.400 0.074 0.000 0.804 564 E CB -0.235 29.474 29.700 0.014 0.000 0.741 564 E HN 0.777 nan 8.360 nan 0.000 0.458 565 N N 0.986 119.634 118.700 -0.086 0.000 2.331 565 N HA -0.122 4.618 4.740 0.000 0.000 0.180 565 N C 1.907 177.262 175.510 -0.259 0.000 1.019 565 N CA 0.745 53.719 53.050 -0.127 0.000 0.881 565 N CB -0.632 37.787 38.487 -0.113 0.000 0.972 565 N HN 0.240 nan 8.380 nan 0.000 0.435 566 I N -0.942 119.357 120.570 -0.451 0.000 2.286 566 I HA -0.115 4.055 4.170 0.000 0.000 0.245 566 I C 1.946 177.833 176.117 -0.384 0.000 1.104 566 I CA 0.843 61.790 61.300 -0.589 0.000 1.397 566 I CB -0.280 37.360 38.000 -0.599 0.000 1.072 566 I HN 0.046 nan 8.210 nan 0.000 0.417 567 W N 1.088 122.248 121.300 -0.232 0.000 2.358 567 W HA -0.195 4.465 4.660 0.000 0.000 0.303 567 W C 2.949 179.375 176.519 -0.156 0.000 1.208 567 W CA 1.297 58.549 57.345 -0.155 0.000 1.274 567 W CB -0.296 29.102 29.460 -0.103 0.000 1.138 567 W HN -0.039 nan 8.180 nan 0.000 0.515 568 S N -0.618 115.139 115.700 0.095 0.000 2.356 568 S HA -0.190 4.280 4.470 0.000 0.000 0.223 568 S C 1.623 176.195 174.600 -0.048 0.000 1.032 568 S CA 1.936 60.150 58.200 0.023 0.000 1.005 568 S CB -0.825 62.377 63.200 0.004 0.000 0.867 568 S HN 0.226 nan 8.310 nan 0.000 0.449 569 T N 2.445 116.915 114.554 -0.140 0.000 2.951 569 T HA 0.047 4.397 4.350 0.000 0.000 0.268 569 T C 1.704 176.212 174.700 -0.319 0.000 1.073 569 T CA 0.647 62.611 62.100 -0.227 0.000 1.134 569 T CB -0.273 68.427 68.868 -0.279 0.000 0.884 569 T HN 0.215 nan 8.240 nan 0.000 0.479 570 L N 1.810 122.806 121.223 -0.379 0.000 2.027 570 L HA 0.098 4.438 4.340 0.000 0.000 0.206 570 L C 2.376 179.265 176.870 0.032 0.000 1.074 570 L CA 1.772 56.535 54.840 -0.127 0.000 0.745 570 L CB -0.628 41.355 42.059 -0.127 0.000 0.898 570 L HN -0.052 nan 8.230 nan 0.000 0.433 571 R N -0.250 120.273 120.500 0.039 0.000 2.096 571 R HA -0.165 4.175 4.340 0.000 0.000 0.235 571 R C 2.104 178.390 176.300 -0.023 0.000 1.127 571 R CA 1.972 58.094 56.100 0.036 0.000 0.968 571 R CB -1.172 29.145 30.300 0.029 0.000 0.861 571 R HN 0.487 nan 8.270 nan 0.000 0.440 572 L N 0.077 121.284 121.223 -0.025 0.000 2.056 572 L HA 0.078 4.419 4.340 0.000 0.000 0.207 572 L C 2.099 178.964 176.870 -0.008 0.000 1.078 572 L CA 2.204 57.024 54.840 -0.033 0.000 0.749 572 L CB -0.993 41.055 42.059 -0.019 0.000 0.901 572 L HN 0.248 nan 8.230 nan 0.000 0.433 573 A N -0.769 122.093 122.820 0.069 0.000 1.972 573 A HA -0.145 4.176 4.320 0.000 0.000 0.219 573 A C 2.246 179.869 177.584 0.064 0.000 1.169 573 A CA 1.803 53.910 52.037 0.117 0.000 0.635 573 A CB -0.803 18.378 19.000 0.301 0.000 0.810 573 A HN 0.510 nan 8.150 nan 0.000 0.446 574 L N -0.789 120.488 121.223 0.090 0.000 2.109 574 L HA -0.118 4.222 4.340 0.000 0.000 0.207 574 L C 2.789 179.765 176.870 0.178 0.000 1.086 574 L CA 1.290 56.240 54.840 0.183 0.000 0.760 574 L CB -0.394 41.816 42.059 0.252 0.000 0.910 574 L HN 0.312 nan 8.230 nan 0.000 0.437 575 S N -0.540 115.143 115.700 -0.029 0.000 2.368 575 S HA -0.121 4.349 4.470 0.000 0.000 0.224 575 S C 2.027 176.604 174.600 -0.039 0.000 1.029 575 S CA 1.149 59.290 58.200 -0.098 0.000 0.988 575 S CB -0.079 63.005 63.200 -0.193 0.000 0.838 575 S HN 0.255 nan 8.310 nan 0.000 0.462 576 M N 0.698 120.211 119.600 -0.146 0.000 2.086 576 M HA 0.014 4.494 4.480 0.000 0.000 0.261 576 M C 2.172 178.264 176.300 -0.345 0.000 1.067 576 M CA 1.129 56.206 55.300 -0.371 0.000 1.116 576 M CB -1.529 30.601 32.600 -0.784 0.000 1.348 576 M HN 0.295 nan 8.290 nan 0.000 0.407 577 L N 0.458 121.573 121.223 -0.180 0.000 2.131 577 L HA 0.005 4.345 4.340 0.000 0.000 0.210 577 L C 1.405 178.338 176.870 0.105 0.000 1.092 577 L CA 2.036 56.909 54.840 0.055 0.000 0.759 577 L CB -0.914 41.258 42.059 0.189 0.000 0.903 577 L HN 0.641 nan 8.230 nan 0.000 0.435 578 G N -0.781 108.108 108.800 0.148 0.000 2.148 578 G HA2 -0.385 3.575 3.960 0.000 0.000 0.254 578 G HA3 -0.385 3.575 3.960 0.000 0.000 0.254 578 G C 0.563 175.531 174.900 0.113 0.000 0.981 578 G CA 0.441 45.647 45.100 0.177 0.000 0.670 578 G HN 0.484 nan 8.290 nan 0.000 0.528 579 Q N 1.200 121.085 119.800 0.141 0.000 2.837 579 Q HA 0.467 4.807 4.340 0.000 0.000 0.235 579 Q C 1.943 177.761 176.000 -0.304 0.000 1.348 579 Q CA 0.424 56.229 55.803 0.004 0.000 0.990 579 Q CB -0.098 28.719 28.738 0.131 0.000 1.570 579 Q HN 0.627 nan 8.270 nan 0.000 0.575 580 S N 1.543 116.846 115.700 -0.662 0.000 2.440 580 S HA -0.182 4.288 4.470 0.000 0.000 0.238 580 S C 0.919 175.091 174.600 -0.713 0.000 1.010 580 S CA 1.180 58.548 58.200 -1.385 0.000 0.972 580 S CB 0.063 62.820 63.200 -0.740 0.000 0.774 580 S HN 0.590 nan 8.310 nan 0.000 0.501 581 D N 2.184 122.381 120.400 -0.338 0.000 2.263 581 D HA 0.082 4.722 4.640 0.000 0.000 0.208 581 D C 1.894 178.149 176.300 -0.075 0.000 0.971 581 D CA 1.251 55.151 54.000 -0.167 0.000 0.867 581 D CB -0.306 40.423 40.800 -0.119 0.000 0.929 581 D HN 0.636 nan 8.370 nan 0.000 0.492 582 A N -0.318 122.486 122.820 -0.026 0.000 2.195 582 A HA -0.030 4.290 4.320 0.000 0.000 0.210 582 A C 1.492 179.250 177.584 0.291 0.000 1.165 582 A CA -0.048 52.092 52.037 0.173 0.000 0.806 582 A CB -0.323 18.880 19.000 0.338 0.000 0.847 582 A HN 0.060 nan 8.150 nan 0.000 0.482 583 Y N 0.492 120.852 120.300 0.100 0.000 2.053 583 Y HA -0.210 4.340 4.550 0.000 0.000 0.277 583 Y C 2.737 178.679 175.900 0.069 0.000 1.159 583 Y CA 0.824 58.973 58.100 0.081 0.000 1.125 583 Y CB -1.576 36.917 38.460 0.055 0.000 0.969 583 Y HN 0.301 nan 8.280 nan 0.000 0.492 584 G N -0.389 108.546 108.800 0.225 0.000 2.476 584 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 584 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 584 G C 1.987 176.951 174.900 0.107 0.000 1.164 584 G CA 1.827 47.004 45.100 0.128 0.000 0.768 584 G HN 0.521 nan 8.290 nan 0.000 0.560 585 A N 1.163 124.060 122.820 0.129 0.000 1.883 585 A HA 0.213 4.533 4.320 0.000 0.000 0.217 585 A C 2.855 180.532 177.584 0.154 0.000 1.186 585 A CA 2.522 54.637 52.037 0.131 0.000 0.624 585 A CB -0.909 18.187 19.000 0.160 0.000 0.822 585 A HN 0.926 nan 8.150 nan 0.000 0.444 586 A N -0.211 122.740 122.820 0.218 0.000 1.933 586 A HA -0.185 4.135 4.320 0.000 0.000 0.218 586 A C 1.773 179.413 177.584 0.093 0.000 1.175 586 A CA 1.953 54.151 52.037 0.268 0.000 0.628 586 A CB -0.586 18.583 19.000 0.283 0.000 0.814 586 A HN 0.464 nan 8.150 nan 0.000 0.444 587 D N 0.019 120.453 120.400 0.057 0.000 2.117 587 D HA -0.021 4.619 4.640 0.000 0.000 0.197 587 D C 1.993 178.236 176.300 -0.096 0.000 0.987 587 D CA 1.560 55.549 54.000 -0.019 0.000 0.829 587 D CB -0.324 40.484 40.800 0.013 0.000 0.961 587 D HN 0.425 nan 8.370 nan 0.000 0.460 588 A N -0.170 122.607 122.820 -0.071 0.000 2.238 588 A HA 0.052 4.372 4.320 0.000 0.000 0.208 588 A C 0.733 178.189 177.584 -0.213 0.000 1.177 588 A CA 0.101 52.073 52.037 -0.108 0.000 0.804 588 A CB -0.272 18.702 19.000 -0.043 0.000 0.823 588 A HN 0.189 nan 8.150 nan 0.000 0.482 589 R N -0.496 119.797 120.500 -0.345 0.000 3.531 589 R HA -0.157 4.184 4.340 0.000 0.000 0.280 589 R C -0.795 175.370 176.300 -0.226 0.000 1.130 589 R CA 0.760 56.390 56.100 -0.784 0.000 0.757 589 R CB -1.774 27.871 30.300 -1.092 0.000 1.218 589 R HN 0.552 nan 8.270 nan 0.000 0.454 590 D N 0.943 121.360 120.400 0.029 0.000 2.558 590 D HA 0.036 4.676 4.640 0.000 0.000 0.221 590 D C 1.075 177.534 176.300 0.265 0.000 1.143 590 D CA -0.224 53.850 54.000 0.124 0.000 1.010 590 D CB 0.521 41.374 40.800 0.089 0.000 1.068 590 D HN 0.179 nan 8.370 nan 0.000 0.511 591 L N 2.640 124.086 121.223 0.373 0.000 2.042 591 L HA -0.168 4.172 4.340 0.000 0.000 0.210 591 L C 2.039 179.020 176.870 0.186 0.000 1.076 591 L CA 1.629 56.673 54.840 0.340 0.000 0.749 591 L CB -0.578 41.670 42.059 0.314 0.000 0.893 591 L HN 0.209 nan 8.230 nan 0.000 0.432 592 S N -1.110 114.678 115.700 0.146 0.000 2.353 592 S HA -0.227 4.243 4.470 0.000 0.000 0.222 592 S C 1.825 176.487 174.600 0.104 0.000 1.035 592 S CA 1.933 60.195 58.200 0.103 0.000 1.025 592 S CB -0.684 62.563 63.200 0.079 0.000 0.902 592 S HN 0.598 nan 8.310 nan 0.000 0.440 593 T N 2.765 117.386 114.554 0.112 0.000 2.720 593 T HA -0.004 4.346 4.350 0.000 0.000 0.268 593 T C 1.755 176.542 174.700 0.145 0.000 1.037 593 T CA 1.028 63.192 62.100 0.107 0.000 1.144 593 T CB -0.440 68.488 68.868 0.101 0.000 0.864 593 T HN 0.230 nan 8.240 nan 0.000 0.444 594 L N 0.224 121.565 121.223 0.197 0.000 2.056 594 L HA -0.041 4.299 4.340 0.000 0.000 0.207 594 L C 2.481 179.525 176.870 0.290 0.000 1.078 594 L CA 1.080 56.090 54.840 0.283 0.000 0.749 594 L CB -0.582 41.630 42.059 0.256 0.000 0.901 594 L HN 0.251 nan 8.230 nan 0.000 0.433 595 L N -0.782 120.546 121.223 0.174 0.000 2.042 595 L HA -0.237 4.103 4.340 0.000 0.000 0.210 595 L C 2.625 179.575 176.870 0.132 0.000 1.076 595 L CA 1.695 56.616 54.840 0.136 0.000 0.749 595 L CB -0.902 41.205 42.059 0.079 0.000 0.893 595 L HN 0.278 nan 8.230 nan 0.000 0.432 596 T N -0.557 114.058 114.554 0.101 0.000 2.746 596 T HA -0.193 4.157 4.350 0.000 0.000 0.267 596 T C 1.927 176.646 174.700 0.032 0.000 1.039 596 T CA 1.395 63.529 62.100 0.057 0.000 1.142 596 T CB -0.186 68.706 68.868 0.040 0.000 0.866 596 T HN 0.229 nan 8.240 nan 0.000 0.444 597 M N 0.030 119.652 119.600 0.037 0.000 2.149 597 M HA -0.011 4.469 4.480 0.000 0.000 0.261 597 M C 0.954 177.077 176.300 -0.295 0.000 1.064 597 M CA 1.641 56.868 55.300 -0.121 0.000 1.102 597 M CB -0.340 32.180 32.600 -0.134 0.000 1.369 597 M HN 0.195 nan 8.290 nan 0.000 0.408 598 F N -0.014 119.940 119.950 0.007 0.000 2.660 598 F HA 0.321 4.848 4.527 0.000 0.000 0.297 598 F C 1.420 177.209 175.800 -0.019 0.000 1.132 598 F CA -0.088 57.908 58.000 -0.006 0.000 1.372 598 F CB -0.422 38.573 39.000 -0.008 0.000 1.003 598 F HN 0.280 nan 8.300 nan 0.000 0.524 599 G N 1.591 110.432 108.800 0.069 0.000 2.356 599 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 599 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 599 G C -0.147 174.780 174.900 0.045 0.000 1.022 599 G CA 0.048 45.171 45.100 0.038 0.000 0.961 599 G HN 0.363 nan 8.290 nan 0.000 0.510 600 L N -0.660 120.600 121.223 0.061 0.000 2.334 600 L HA 0.506 4.846 4.340 0.000 0.000 0.273 600 L C -1.884 175.002 176.870 0.027 0.000 1.013 600 L CA -2.535 52.326 54.840 0.035 0.000 0.816 600 L CB 1.797 43.874 42.059 0.031 0.000 1.278 600 L HN -0.125 nan 8.230 nan 0.000 0.431 601 P HA 0.056 nan 4.420 nan 0.000 0.266 601 P C -0.590 176.720 177.300 0.017 0.000 1.195 601 P CA -0.252 62.855 63.100 0.012 0.000 0.768 601 P CB 0.550 32.253 31.700 0.004 0.000 0.838 602 Q N 0.000 119.812 119.800 0.019 0.000 2.315 602 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 602 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 602 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 602 Q HN 0.000 nan 8.270 nan 0.000 0.481