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 3h3d_1_Y DATA FIRST_RESID 314 DATA SEQUENCE HMSRLLEDFR NQRYPNLQLR DLANHIVEFS QDQHGSRFIQ QKLERATAAE DATA SEQUENCE KQMVFSEILA AAYSLMTDVF GNYVIQKFFE FGTPEQKNTL GMQVKGHVLQ DATA SEQUENCE LALQMYGCRV IQKALESISP EQQQEIVHEL DGHVLKCVKD QNGNHVVQKC DATA SEQUENCE IECVDPVALQ FIINAFKGQV YSLSTHPYGC RVIQRILEHC TAEQTTPILD DATA SEQUENCE ELHEHTEQLI QDQYGNYVIQ HVLEHGKQED KSILINSVRG KVLVLSQHKF DATA SEQUENCE ASNVVEKCVT HATRGERTGL IDEVCTFNDN ALHVMMKDQY ANYVVQKMID DATA SEQUENCE VSEPTQLKKL MTKI 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 314 H HA 0.000 nan 4.556 nan 0.000 0.296 314 H C 0.000 175.340 175.328 0.020 0.000 0.993 314 H CA 0.000 56.059 56.048 0.018 0.000 1.023 314 H CB 0.000 29.774 29.762 0.020 0.000 1.292 315 M N 2.301 121.914 119.600 0.022 0.000 4.046 315 M HA -0.102 4.378 4.480 0.000 0.000 0.157 315 M C 0.455 176.780 176.300 0.042 0.000 1.532 315 M CA 0.684 55.997 55.300 0.021 0.000 1.097 315 M CB -0.395 32.205 32.600 -0.001 0.000 1.346 315 M HN 1.543 nan 8.290 nan 0.000 0.191 316 S N 5.427 121.174 115.700 0.077 0.000 2.569 316 S HA 0.183 4.653 4.470 0.000 0.000 0.274 316 S C 1.146 175.795 174.600 0.081 0.000 1.353 316 S CA 0.293 58.567 58.200 0.124 0.000 1.023 316 S CB 1.059 64.419 63.200 0.267 0.000 0.876 316 S HN 0.926 nan 8.310 nan 0.000 0.540 317 R N 0.707 121.256 120.500 0.082 0.000 2.119 317 R HA 0.006 4.346 4.340 0.000 0.000 0.222 317 R C 2.075 178.432 176.300 0.095 0.000 1.088 317 R CA 0.878 57.021 56.100 0.072 0.000 0.984 317 R CB -0.843 29.496 30.300 0.065 0.000 0.884 317 R HN 0.569 nan 8.270 nan 0.000 0.447 318 L N 1.331 122.579 121.223 0.041 0.000 2.043 318 L HA -0.155 4.185 4.340 0.000 0.000 0.212 318 L C 2.231 179.191 176.870 0.150 0.000 1.075 318 L CA 1.429 56.276 54.840 0.011 0.000 0.752 318 L CB -0.410 41.451 42.059 -0.330 0.000 0.891 318 L HN 0.300 nan 8.230 nan 0.000 0.432 319 L N -0.837 120.443 121.223 0.094 0.000 2.072 319 L HA -0.125 4.215 4.340 0.000 0.000 0.205 319 L C 2.339 179.200 176.870 -0.016 0.000 1.079 319 L CA 1.587 56.358 54.840 -0.116 0.000 0.752 319 L CB -0.615 41.218 42.059 -0.377 0.000 0.906 319 L HN 0.317 nan 8.230 nan 0.000 0.436 320 E N -0.399 119.812 120.200 0.019 0.000 2.058 320 E HA -0.234 4.116 4.350 0.000 0.000 0.194 320 E C 1.793 178.424 176.600 0.052 0.000 0.997 320 E CA 1.635 58.044 56.400 0.014 0.000 0.801 320 E CB -0.018 29.690 29.700 0.013 0.000 0.746 320 E HN 0.522 nan 8.360 nan 0.000 0.450 321 D N -0.047 120.442 120.400 0.148 0.000 2.084 321 D HA -0.185 4.455 4.640 0.000 0.000 0.194 321 D C 1.700 178.159 176.300 0.266 0.000 0.990 321 D CA 0.776 54.897 54.000 0.202 0.000 0.826 321 D CB -0.521 40.484 40.800 0.341 0.000 0.971 321 D HN 0.117 nan 8.370 nan 0.000 0.453 322 F N 2.278 122.364 119.950 0.227 0.000 2.111 322 F HA -0.275 4.252 4.527 0.000 0.000 0.300 322 F C 2.222 178.000 175.800 -0.036 0.000 1.088 322 F CA 1.717 59.775 58.000 0.097 0.000 1.243 322 F CB -0.063 38.939 39.000 0.003 0.000 0.996 322 F HN -0.136 nan 8.300 nan 0.000 0.483 323 R N -0.104 120.270 120.500 -0.210 0.000 2.066 323 R HA -0.092 4.248 4.340 0.000 0.000 0.232 323 R C 1.076 177.184 176.300 -0.320 0.000 1.131 323 R CA 1.251 57.115 56.100 -0.393 0.000 0.955 323 R CB -0.734 29.421 30.300 -0.242 0.000 0.851 323 R HN 0.289 nan 8.270 nan 0.000 0.432 324 N N 2.362 120.956 118.700 -0.176 0.000 2.530 324 N HA -0.056 4.684 4.740 0.000 0.000 0.216 324 N C -0.384 175.043 175.510 -0.138 0.000 1.315 324 N CA 0.334 53.298 53.050 -0.142 0.000 0.858 324 N CB 0.317 38.749 38.487 -0.091 0.000 1.138 324 N HN 0.116 nan 8.380 nan 0.000 0.473 325 Q N -0.692 118.996 119.800 -0.186 0.000 2.385 325 Q HA -0.229 4.111 4.340 0.000 0.000 0.311 325 Q C 0.697 176.647 176.000 -0.082 0.000 1.259 325 Q CA 0.615 56.335 55.803 -0.137 0.000 0.921 325 Q CB -1.197 27.465 28.738 -0.128 0.000 1.209 325 Q HN 0.344 nan 8.270 nan 0.000 0.473 326 R N -1.330 119.127 120.500 -0.072 0.000 2.265 326 R HA 0.135 4.475 4.340 0.000 0.000 0.194 326 R C -0.414 175.713 176.300 -0.289 0.000 0.931 326 R CA 0.430 56.422 56.100 -0.180 0.000 1.032 326 R CB 0.584 30.730 30.300 -0.257 0.000 0.980 326 R HN 0.239 nan 8.270 nan 0.000 0.497 327 Y N 0.206 120.518 120.300 0.020 0.000 2.326 327 Y HA 0.241 4.791 4.550 0.000 0.000 0.337 327 Y C -1.352 174.571 175.900 0.039 0.000 1.023 327 Y CA -2.537 55.584 58.100 0.035 0.000 1.143 327 Y CB 1.065 39.556 38.460 0.053 0.000 1.183 327 Y HN -0.046 nan 8.280 nan 0.000 0.485 328 P HA -0.029 nan 4.420 nan 0.000 0.219 328 P C 0.239 177.614 177.300 0.126 0.000 1.154 328 P CA 1.089 64.247 63.100 0.096 0.000 0.826 328 P CB 0.508 32.239 31.700 0.052 0.000 0.795 329 N N -1.110 117.680 118.700 0.151 0.000 2.622 329 N HA 0.127 4.867 4.740 0.000 0.000 0.293 329 N C -0.850 174.750 175.510 0.150 0.000 1.788 329 N CA -0.379 52.754 53.050 0.139 0.000 0.860 329 N CB -0.491 38.051 38.487 0.092 0.000 1.388 329 N HN -0.179 nan 8.380 nan 0.000 0.496 330 L N 1.762 123.082 121.223 0.162 0.000 2.529 330 L HA 0.118 4.458 4.340 0.000 0.000 0.287 330 L C 0.276 177.255 176.870 0.181 0.000 1.241 330 L CA 1.047 55.901 54.840 0.022 0.000 0.857 330 L CB 0.407 42.290 42.059 -0.293 0.000 1.113 330 L HN 0.458 nan 8.230 nan 0.000 0.504 331 Q N 2.854 122.719 119.800 0.108 0.000 2.484 331 Q HA 0.375 4.715 4.340 0.000 0.000 0.285 331 Q C 0.305 176.360 176.000 0.091 0.000 1.097 331 Q CA -0.949 54.951 55.803 0.163 0.000 0.802 331 Q CB 1.080 29.848 28.738 0.050 0.000 1.444 331 Q HN 0.576 nan 8.270 nan 0.000 0.429 332 L N 0.003 121.250 121.223 0.040 0.000 2.187 332 L HA -0.229 4.111 4.340 0.000 0.000 0.213 332 L C 3.023 179.866 176.870 -0.044 0.000 1.100 332 L CA 2.047 56.884 54.840 -0.005 0.000 0.765 332 L CB -0.775 41.243 42.059 -0.067 0.000 0.904 332 L HN 0.942 nan 8.230 nan 0.000 0.437 333 R N -0.263 120.214 120.500 -0.038 0.000 2.120 333 R HA -0.163 4.177 4.340 0.000 0.000 0.234 333 R C 1.585 177.848 176.300 -0.062 0.000 1.123 333 R CA 1.841 57.918 56.100 -0.039 0.000 0.975 333 R CB -1.339 28.946 30.300 -0.025 0.000 0.866 333 R HN 0.364 nan 8.270 nan 0.000 0.446 334 D N 0.360 120.703 120.400 -0.096 0.000 2.378 334 D HA 0.025 4.665 4.640 0.000 0.000 0.227 334 D C 1.011 177.159 176.300 -0.254 0.000 1.012 334 D CA 0.435 54.340 54.000 -0.157 0.000 0.905 334 D CB 0.272 40.946 40.800 -0.210 0.000 0.895 334 D HN 0.406 nan 8.370 nan 0.000 0.532 335 L N 0.263 121.339 121.223 -0.245 0.000 2.667 335 L HA 0.265 4.605 4.340 0.000 0.000 0.232 335 L C 0.814 177.639 176.870 -0.075 0.000 1.138 335 L CA -0.323 54.327 54.840 -0.317 0.000 0.921 335 L CB -0.030 41.762 42.059 -0.446 0.000 1.180 335 L HN -0.135 nan 8.230 nan 0.000 0.487 336 A N 0.804 123.608 122.820 -0.028 0.000 2.584 336 A HA -0.015 4.305 4.320 0.000 0.000 0.239 336 A C 0.990 178.600 177.584 0.043 0.000 1.043 336 A CA 0.344 52.384 52.037 0.005 0.000 0.756 336 A CB -0.127 18.875 19.000 0.003 0.000 0.963 336 A HN 0.647 nan 8.150 nan 0.000 0.511 337 N N 0.343 119.016 118.700 -0.045 0.000 2.828 337 N HA -0.156 4.584 4.740 0.000 0.000 0.248 337 N C 0.170 175.462 175.510 -0.364 0.000 1.044 337 N CA 1.681 54.633 53.050 -0.163 0.000 0.851 337 N CB -1.198 37.180 38.487 -0.182 0.000 1.136 337 N HN 0.901 nan 8.380 nan 0.000 0.572 338 H N -1.007 118.049 119.070 -0.024 0.000 2.923 338 H HA 0.266 4.822 4.556 0.000 0.000 0.268 338 H C 1.627 177.016 175.328 0.102 0.000 1.148 338 H CA -0.440 55.639 56.048 0.051 0.000 1.146 338 H CB 0.763 30.530 29.762 0.008 0.000 1.607 338 H HN 0.104 nan 8.280 nan 0.000 0.566 339 I N 0.648 121.267 120.570 0.080 0.000 2.193 339 I HA -0.188 3.982 4.170 0.000 0.000 0.240 339 I C 2.454 178.656 176.117 0.142 0.000 1.084 339 I CA 0.794 62.148 61.300 0.090 0.000 1.365 339 I CB -0.668 37.351 38.000 0.032 0.000 1.064 339 I HN -0.003 nan 8.210 nan 0.000 0.410 340 V N 1.061 121.023 119.914 0.079 0.000 2.250 340 V HA -0.336 3.784 4.120 0.000 0.000 0.250 340 V C 2.590 178.752 176.094 0.113 0.000 1.060 340 V CA 2.304 64.644 62.300 0.067 0.000 1.030 340 V CB -0.812 31.021 31.823 0.018 0.000 0.643 340 V HN 0.484 nan 8.190 nan 0.000 0.445 341 E N -0.578 119.711 120.200 0.148 0.000 2.077 341 E HA -0.233 4.117 4.350 0.000 0.000 0.193 341 E C 2.129 178.825 176.600 0.160 0.000 0.989 341 E CA 1.627 58.119 56.400 0.153 0.000 0.800 341 E CB -0.162 29.642 29.700 0.173 0.000 0.746 341 E HN 0.566 nan 8.360 nan 0.000 0.452 342 F N 0.984 120.971 119.950 0.061 0.000 2.146 342 F HA -0.129 4.398 4.527 0.000 0.000 0.298 342 F C 2.757 178.606 175.800 0.081 0.000 1.096 342 F CA 1.239 59.270 58.000 0.052 0.000 1.275 342 F CB -0.436 38.569 39.000 0.008 0.000 1.008 342 F HN -0.012 nan 8.300 nan 0.000 0.480 343 S N -0.506 115.358 115.700 0.274 0.000 2.402 343 S HA -0.268 4.202 4.470 0.000 0.000 0.233 343 S C 1.809 176.523 174.600 0.191 0.000 1.030 343 S CA 1.361 59.684 58.200 0.205 0.000 1.003 343 S CB -0.466 62.830 63.200 0.161 0.000 0.813 343 S HN 0.506 nan 8.310 nan 0.000 0.477 344 Q N 0.334 120.229 119.800 0.159 0.000 2.435 344 Q HA 0.073 4.413 4.340 0.000 0.000 0.207 344 Q C 0.311 176.454 176.000 0.238 0.000 0.956 344 Q CA 0.313 56.220 55.803 0.172 0.000 0.917 344 Q CB 0.025 28.822 28.738 0.099 0.000 0.997 344 Q HN 0.496 nan 8.270 nan 0.000 0.497 345 D N -0.321 120.143 120.400 0.106 0.000 2.264 345 D HA -0.035 4.605 4.640 0.000 0.000 0.249 345 D C 0.786 176.914 176.300 -0.286 0.000 1.070 345 D CA -0.105 53.884 54.000 -0.018 0.000 0.912 345 D CB 1.064 41.799 40.800 -0.108 0.000 1.193 345 D HN -0.075 nan 8.370 nan 0.000 0.427 346 Q N 1.646 121.029 119.800 -0.695 0.000 2.135 346 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 346 Q C 0.889 176.426 176.000 -0.772 0.000 0.981 346 Q CA 1.500 56.452 55.803 -1.418 0.000 0.856 346 Q CB 0.130 28.113 28.738 -1.258 0.000 0.902 346 Q HN 0.660 nan 8.270 nan 0.000 0.425 347 H N -2.154 116.781 119.070 -0.225 0.000 2.439 347 H HA 0.107 4.663 4.556 0.000 0.000 0.299 347 H C 1.923 177.422 175.328 0.285 0.000 1.033 347 H CA 0.923 56.973 56.048 0.005 0.000 1.348 347 H CB -0.046 29.687 29.762 -0.050 0.000 1.449 347 H HN 0.420 nan 8.280 nan 0.000 0.544 348 G N 0.192 109.217 108.800 0.374 0.000 2.470 348 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 348 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 348 G C 1.938 177.047 174.900 0.347 0.000 1.121 348 G CA 1.042 46.370 45.100 0.381 0.000 0.766 348 G HN 0.311 nan 8.290 nan 0.000 0.553 349 S N -0.264 115.535 115.700 0.166 0.000 2.335 349 S HA -0.036 4.434 4.470 0.000 0.000 0.217 349 S C 2.391 177.051 174.600 0.101 0.000 1.032 349 S CA 0.933 59.213 58.200 0.134 0.000 0.985 349 S CB -0.298 62.953 63.200 0.085 0.000 0.896 349 S HN 0.362 nan 8.310 nan 0.000 0.445 350 R N -0.528 119.987 120.500 0.026 0.000 2.113 350 R HA -0.171 4.169 4.340 0.000 0.000 0.244 350 R C 2.186 178.561 176.300 0.125 0.000 1.142 350 R CA 2.085 58.198 56.100 0.021 0.000 0.953 350 R CB -0.742 29.555 30.300 -0.003 0.000 0.860 350 R HN 0.569 nan 8.270 nan 0.000 0.438 351 F N 1.216 121.235 119.950 0.114 0.000 2.075 351 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 351 F C 2.073 177.883 175.800 0.017 0.000 1.113 351 F CA 1.635 59.698 58.000 0.105 0.000 1.218 351 F CB -0.372 38.708 39.000 0.133 0.000 0.984 351 F HN -0.063 nan 8.300 nan 0.000 0.472 352 I N 0.251 120.881 120.570 0.100 0.000 2.208 352 I HA -0.355 3.815 4.170 0.000 0.000 0.245 352 I C 2.444 178.482 176.117 -0.132 0.000 1.097 352 I CA 1.582 62.834 61.300 -0.080 0.000 1.363 352 I CB -0.888 37.175 38.000 0.106 0.000 1.051 352 I HN 0.320 nan 8.210 nan 0.000 0.413 353 Q N 0.554 120.326 119.800 -0.047 0.000 2.014 353 Q HA -0.290 4.050 4.340 0.000 0.000 0.207 353 Q C 2.353 178.269 176.000 -0.140 0.000 0.993 353 Q CA 2.026 57.806 55.803 -0.039 0.000 0.850 353 Q CB -0.139 28.600 28.738 0.002 0.000 0.916 353 Q HN 0.530 nan 8.270 nan 0.000 0.417 354 Q N -0.145 119.555 119.800 -0.168 0.000 2.084 354 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 354 Q C 1.798 177.617 176.000 -0.302 0.000 0.978 354 Q CA 0.896 56.579 55.803 -0.199 0.000 0.844 354 Q CB 0.094 28.748 28.738 -0.140 0.000 0.898 354 Q HN 0.108 nan 8.270 nan 0.000 0.426 355 K N 0.269 120.398 120.400 -0.452 0.000 2.439 355 K HA -0.067 4.253 4.320 0.000 0.000 0.197 355 K C 1.660 178.038 176.600 -0.370 0.000 1.041 355 K CA 0.444 56.449 56.287 -0.471 0.000 0.970 355 K CB 0.113 32.164 32.500 -0.750 0.000 0.773 355 K HN 0.131 nan 8.250 nan 0.000 0.479 356 L N 1.472 122.471 121.223 -0.372 0.000 2.202 356 L HA -0.017 4.323 4.340 0.000 0.000 0.205 356 L C 1.866 178.418 176.870 -0.530 0.000 1.083 356 L CA 1.337 55.941 54.840 -0.393 0.000 0.790 356 L CB -0.208 41.622 42.059 -0.382 0.000 0.942 356 L HN 0.110 nan 8.230 nan 0.000 0.452 357 E N -0.018 119.756 120.200 -0.711 0.000 2.086 357 E HA -0.296 4.054 4.350 0.000 0.000 0.205 357 E C 1.405 177.663 176.600 -0.569 0.000 1.027 357 E CA 1.644 57.431 56.400 -1.020 0.000 0.830 357 E CB -0.327 28.913 29.700 -0.766 0.000 0.751 357 E HN 0.476 nan 8.360 nan 0.000 0.456 358 R N 0.350 120.630 120.500 -0.367 0.000 2.507 358 R HA 0.340 4.680 4.340 0.000 0.000 0.298 358 R C 0.124 176.308 176.300 -0.194 0.000 0.999 358 R CA -0.236 55.724 56.100 -0.234 0.000 1.082 358 R CB 0.902 31.096 30.300 -0.177 0.000 1.246 358 R HN 0.026 nan 8.270 nan 0.000 0.553 359 A N 1.073 123.759 122.820 -0.225 0.000 2.313 359 A HA 0.317 4.637 4.320 0.000 0.000 0.261 359 A C 0.790 178.303 177.584 -0.119 0.000 1.090 359 A CA -0.320 51.614 52.037 -0.171 0.000 0.807 359 A CB 0.420 19.306 19.000 -0.190 0.000 1.055 359 A HN 0.280 nan 8.150 nan 0.000 0.492 360 T N -2.365 112.140 114.554 -0.081 0.000 2.814 360 T HA 0.539 4.889 4.350 0.000 0.000 0.284 360 T C 1.118 175.796 174.700 -0.037 0.000 0.998 360 T CA 0.135 62.203 62.100 -0.053 0.000 0.935 360 T CB 0.911 69.757 68.868 -0.036 0.000 1.167 360 T HN 1.170 nan 8.240 nan 0.000 0.545 361 A N 0.038 122.846 122.820 -0.020 0.000 1.911 361 A HA 0.480 4.800 4.320 0.000 0.000 0.212 361 A C 2.594 180.185 177.584 0.012 0.000 1.189 361 A CA 1.056 53.089 52.037 -0.006 0.000 0.639 361 A CB -1.384 17.611 19.000 -0.008 0.000 0.839 361 A HN 1.158 nan 8.150 nan 0.000 0.449 362 A N 0.329 123.154 122.820 0.007 0.000 1.933 362 A HA -0.143 4.177 4.320 0.000 0.000 0.218 362 A C 1.826 179.427 177.584 0.028 0.000 1.175 362 A CA 1.579 53.626 52.037 0.016 0.000 0.628 362 A CB -0.509 18.495 19.000 0.007 0.000 0.814 362 A HN 0.632 nan 8.150 nan 0.000 0.444 363 E N 0.211 120.421 120.200 0.016 0.000 2.007 363 E HA -0.260 4.090 4.350 0.000 0.000 0.203 363 E C 1.897 178.545 176.600 0.081 0.000 1.020 363 E CA 1.597 58.010 56.400 0.021 0.000 0.845 363 E CB -0.339 29.350 29.700 -0.018 0.000 0.779 363 E HN 0.564 nan 8.360 nan 0.000 0.466 364 K N 0.371 120.831 120.400 0.099 0.000 2.108 364 K HA -0.300 4.020 4.320 0.000 0.000 0.219 364 K C 2.266 179.064 176.600 0.330 0.000 1.054 364 K CA 1.941 58.381 56.287 0.256 0.000 0.945 364 K CB -0.269 32.323 32.500 0.152 0.000 0.728 364 K HN 0.060 nan 8.250 nan 0.000 0.462 365 Q N 0.014 119.917 119.800 0.171 0.000 2.291 365 Q HA -0.033 4.307 4.340 0.000 0.000 0.205 365 Q C 1.840 177.928 176.000 0.147 0.000 0.970 365 Q CA 0.995 56.886 55.803 0.147 0.000 0.876 365 Q CB -0.009 28.773 28.738 0.073 0.000 0.935 365 Q HN 0.393 nan 8.270 nan 0.000 0.455 366 M N -0.716 118.953 119.600 0.115 0.000 2.073 366 M HA -0.127 4.353 4.480 0.000 0.000 0.259 366 M C 1.926 178.268 176.300 0.071 0.000 1.079 366 M CA 1.132 56.475 55.300 0.071 0.000 1.131 366 M CB -0.421 32.205 32.600 0.043 0.000 1.316 366 M HN 0.012 nan 8.290 nan 0.000 0.415 367 V N 1.053 121.037 119.914 0.118 0.000 2.250 367 V HA -0.345 3.775 4.120 0.000 0.000 0.253 367 V C 2.342 178.452 176.094 0.027 0.000 1.065 367 V CA 2.589 64.971 62.300 0.136 0.000 1.039 367 V CB -1.200 30.809 31.823 0.311 0.000 0.647 367 V HN 0.562 nan 8.190 nan 0.000 0.446 368 F N 0.750 120.589 119.950 -0.186 0.000 2.134 368 F HA -0.192 4.335 4.527 0.000 0.000 0.299 368 F C 2.676 178.291 175.800 -0.309 0.000 1.097 368 F CA 1.896 59.553 58.000 -0.571 0.000 1.264 368 F CB -0.351 38.276 39.000 -0.622 0.000 1.001 368 F HN 0.125 nan 8.300 nan 0.000 0.479 369 S N -0.605 115.052 115.700 -0.072 0.000 2.453 369 S HA -0.115 4.355 4.470 0.000 0.000 0.231 369 S C 1.907 176.389 174.600 -0.197 0.000 1.005 369 S CA 1.178 59.298 58.200 -0.134 0.000 0.949 369 S CB -0.403 62.800 63.200 0.005 0.000 0.774 369 S HN 0.590 nan 8.310 nan 0.000 0.510 370 E N 0.984 121.090 120.200 -0.158 0.000 2.033 370 E HA -0.039 4.311 4.350 0.000 0.000 0.189 370 E C 2.171 178.670 176.600 -0.168 0.000 0.979 370 E CA 1.282 57.606 56.400 -0.125 0.000 0.802 370 E CB -0.328 29.335 29.700 -0.062 0.000 0.763 370 E HN 0.771 nan 8.360 nan 0.000 0.449 371 I N -0.045 120.392 120.570 -0.222 0.000 2.315 371 I HA -0.255 3.915 4.170 0.000 0.000 0.251 371 I C 2.282 178.183 176.117 -0.361 0.000 1.125 371 I CA 1.087 62.227 61.300 -0.267 0.000 1.392 371 I CB -0.150 37.697 38.000 -0.255 0.000 1.065 371 I HN 0.061 nan 8.210 nan 0.000 0.424 372 L N 2.134 123.041 121.223 -0.527 0.000 2.056 372 L HA -0.027 4.313 4.340 0.000 0.000 0.207 372 L C 2.716 179.434 176.870 -0.253 0.000 1.078 372 L CA 2.111 56.653 54.840 -0.497 0.000 0.749 372 L CB -1.075 40.614 42.059 -0.617 0.000 0.901 372 L HN 0.368 nan 8.230 nan 0.000 0.433 373 A N -1.119 121.585 122.820 -0.193 0.000 2.121 373 A HA 0.141 4.461 4.320 0.000 0.000 0.218 373 A C 1.852 179.387 177.584 -0.081 0.000 1.154 373 A CA 1.284 53.253 52.037 -0.113 0.000 0.679 373 A CB -0.716 18.231 19.000 -0.088 0.000 0.795 373 A HN 0.465 nan 8.150 nan 0.000 0.458 374 A N -1.338 121.426 122.820 -0.093 0.000 2.637 374 A HA 0.675 4.995 4.320 0.000 0.000 0.293 374 A C 1.614 179.158 177.584 -0.067 0.000 1.216 374 A CA 0.802 52.803 52.037 -0.060 0.000 0.956 374 A CB -0.524 18.446 19.000 -0.050 0.000 1.174 374 A HN 0.725 nan 8.150 nan 0.000 0.525 375 A N -0.191 122.580 122.820 -0.081 0.000 1.873 375 A HA -0.176 4.144 4.320 0.000 0.000 0.218 375 A C 1.927 179.483 177.584 -0.047 0.000 1.193 375 A CA 1.952 53.941 52.037 -0.080 0.000 0.629 375 A CB -0.907 18.045 19.000 -0.081 0.000 0.826 375 A HN 0.862 nan 8.150 nan 0.000 0.447 376 Y N 1.421 121.623 120.300 -0.162 0.000 2.097 376 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 376 Y C 2.768 178.579 175.900 -0.149 0.000 1.152 376 Y CA 1.965 59.922 58.100 -0.238 0.000 1.136 376 Y CB -0.551 37.582 38.460 -0.544 0.000 0.975 376 Y HN 0.309 nan 8.280 nan 0.000 0.498 377 S N 0.604 116.196 115.700 -0.179 0.000 2.374 377 S HA -0.237 4.233 4.470 0.000 0.000 0.227 377 S C 2.025 176.505 174.600 -0.201 0.000 1.037 377 S CA 1.843 59.918 58.200 -0.208 0.000 1.024 377 S CB -0.599 62.561 63.200 -0.067 0.000 0.861 377 S HN 0.487 nan 8.310 nan 0.000 0.456 378 L N 0.465 121.605 121.223 -0.140 0.000 2.162 378 L HA 0.076 4.416 4.340 0.000 0.000 0.205 378 L C 2.369 179.179 176.870 -0.100 0.000 1.086 378 L CA 0.665 55.452 54.840 -0.087 0.000 0.778 378 L CB -0.427 41.605 42.059 -0.045 0.000 0.928 378 L HN 0.333 nan 8.230 nan 0.000 0.446 379 M N -0.460 119.062 119.600 -0.130 0.000 2.267 379 M HA -0.156 4.324 4.480 0.000 0.000 0.263 379 M C 1.701 177.933 176.300 -0.113 0.000 1.063 379 M CA 2.040 57.281 55.300 -0.097 0.000 1.090 379 M CB -0.637 31.919 32.600 -0.074 0.000 1.392 379 M HN 0.348 nan 8.290 nan 0.000 0.422 380 T N -3.451 110.969 114.554 -0.224 0.000 3.134 380 T HA 0.140 4.490 4.350 0.000 0.000 0.260 380 T C 0.095 174.771 174.700 -0.040 0.000 1.027 380 T CA -0.516 61.498 62.100 -0.144 0.000 0.913 380 T CB -0.043 68.607 68.868 -0.363 0.000 1.046 380 T HN 0.233 nan 8.240 nan 0.000 0.553 381 D N 0.882 121.199 120.400 -0.139 0.000 2.175 381 D HA 0.176 4.816 4.640 0.000 0.000 0.248 381 D C 1.303 177.224 176.300 -0.632 0.000 1.047 381 D CA -0.455 53.392 54.000 -0.255 0.000 0.883 381 D CB 2.644 43.357 40.800 -0.145 0.000 1.180 381 D HN -0.070 nan 8.370 nan 0.000 0.438 382 V N 4.409 123.738 119.914 -0.975 0.000 2.380 382 V HA -0.251 3.869 4.120 0.000 0.000 0.251 382 V C 1.306 176.914 176.094 -0.810 0.000 1.063 382 V CA 1.858 63.296 62.300 -1.437 0.000 1.055 382 V CB -0.446 30.665 31.823 -1.186 0.000 0.657 382 V HN 0.610 nan 8.190 nan 0.000 0.455 383 F N -0.366 119.488 119.950 -0.160 0.000 2.653 383 F HA 0.338 4.865 4.527 0.000 0.000 0.288 383 F C 2.304 178.168 175.800 0.107 0.000 1.121 383 F CA 0.536 58.564 58.000 0.047 0.000 1.384 383 F CB -0.513 38.487 39.000 0.000 0.000 1.115 383 F HN 0.204 nan 8.300 nan 0.000 0.599 384 G N 1.097 109.986 108.800 0.147 0.000 2.484 384 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 384 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 384 G C 1.253 176.210 174.900 0.096 0.000 1.130 384 G CA 1.070 46.245 45.100 0.124 0.000 0.784 384 G HN 0.494 nan 8.290 nan 0.000 0.543 385 N N -0.439 118.263 118.700 0.004 0.000 2.149 385 N HA -0.203 4.537 4.740 0.000 0.000 0.188 385 N C 1.749 177.251 175.510 -0.013 0.000 1.019 385 N CA 1.313 54.335 53.050 -0.046 0.000 0.857 385 N CB -0.677 37.739 38.487 -0.118 0.000 0.997 385 N HN 0.416 nan 8.380 nan 0.000 0.426 386 Y N -0.036 120.318 120.300 0.090 0.000 2.352 386 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 386 Y C 2.208 178.188 175.900 0.133 0.000 1.136 386 Y CA 0.653 58.821 58.100 0.115 0.000 1.227 386 Y CB 0.053 38.580 38.460 0.111 0.000 0.991 386 Y HN 0.015 nan 8.280 nan 0.000 0.545 387 V N -0.531 119.561 119.914 0.297 0.000 2.407 387 V HA -0.245 3.875 4.120 0.000 0.000 0.245 387 V C 2.143 178.417 176.094 0.300 0.000 1.041 387 V CA 1.064 63.526 62.300 0.269 0.000 1.040 387 V CB -0.408 31.557 31.823 0.237 0.000 0.671 387 V HN 0.318 nan 8.190 nan 0.000 0.455 388 I N 0.178 120.873 120.570 0.208 0.000 2.142 388 I HA -0.251 3.919 4.170 0.000 0.000 0.240 388 I C 2.650 178.884 176.117 0.195 0.000 1.078 388 I CA 1.654 63.039 61.300 0.142 0.000 1.343 388 I CB -1.395 36.657 38.000 0.086 0.000 1.046 388 I HN 0.433 nan 8.210 nan 0.000 0.405 389 Q N 0.388 120.331 119.800 0.238 0.000 2.077 389 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 389 Q C 2.250 178.406 176.000 0.260 0.000 0.989 389 Q CA 1.290 57.262 55.803 0.282 0.000 0.853 389 Q CB -0.232 28.613 28.738 0.178 0.000 0.907 389 Q HN 0.355 nan 8.270 nan 0.000 0.418 390 K N 0.418 120.960 120.400 0.237 0.000 2.089 390 K HA -0.156 4.164 4.320 0.000 0.000 0.210 390 K C 1.826 178.501 176.600 0.125 0.000 1.048 390 K CA 1.359 57.766 56.287 0.199 0.000 0.926 390 K CB -0.395 32.194 32.500 0.148 0.000 0.714 390 K HN 0.204 nan 8.250 nan 0.000 0.448 391 F N -0.567 119.456 119.950 0.122 0.000 2.407 391 F HA -0.069 4.458 4.527 0.000 0.000 0.299 391 F C 2.052 177.852 175.800 0.001 0.000 1.097 391 F CA 0.734 58.767 58.000 0.054 0.000 1.422 391 F CB -0.259 38.751 39.000 0.016 0.000 1.067 391 F HN -0.026 nan 8.300 nan 0.000 0.539 392 F N -0.182 119.914 119.950 0.243 0.000 2.163 392 F HA -0.137 4.390 4.527 0.000 0.000 0.297 392 F C 2.390 178.205 175.800 0.025 0.000 1.094 392 F CA 0.791 58.867 58.000 0.128 0.000 1.290 392 F CB -0.219 38.838 39.000 0.095 0.000 1.017 392 F HN -0.136 nan 8.300 nan 0.000 0.483 393 E N 0.644 120.922 120.200 0.131 0.000 1.996 393 E HA -0.106 4.244 4.350 0.000 0.000 0.197 393 E C 0.807 177.226 176.600 -0.303 0.000 1.002 393 E CA 1.254 57.560 56.400 -0.157 0.000 0.840 393 E CB -0.536 29.002 29.700 -0.270 0.000 0.786 393 E HN 0.130 nan 8.360 nan 0.000 0.469 394 F N -0.398 119.541 119.950 -0.019 0.000 2.110 394 F HA 0.385 4.912 4.527 -0.000 0.000 0.267 394 F C 1.298 177.057 175.800 -0.067 0.000 1.141 394 F CA 0.684 58.637 58.000 -0.079 0.000 1.197 394 F CB -0.331 38.569 39.000 -0.166 0.000 1.674 394 F HN 0.333 nan 8.300 nan 0.000 0.512 395 G N 0.587 109.461 108.800 0.123 0.000 2.862 395 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 395 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 395 G C -0.491 174.451 174.900 0.070 0.000 1.134 395 G CA -0.563 44.600 45.100 0.105 0.000 0.791 395 G HN 0.757 nan 8.290 nan 0.000 0.592 396 T N 2.871 117.433 114.554 0.013 0.000 2.802 396 T HA 0.465 4.815 4.350 0.000 0.000 0.305 396 T C -0.103 174.586 174.700 -0.018 0.000 1.053 396 T CA -0.403 61.684 62.100 -0.022 0.000 1.058 396 T CB 0.598 69.425 68.868 -0.069 0.000 0.988 396 T HN 0.313 nan 8.240 nan 0.000 0.539 397 P HA -0.016 nan 4.420 nan 0.000 0.215 397 P C 1.543 178.840 177.300 -0.006 0.000 1.157 397 P CA 1.953 65.060 63.100 0.011 0.000 0.868 397 P CB -0.087 31.618 31.700 0.009 0.000 0.788 398 E N 0.297 120.472 120.200 -0.042 0.000 2.077 398 E HA -0.282 4.068 4.350 0.000 0.000 0.193 398 E C 2.014 178.548 176.600 -0.109 0.000 0.989 398 E CA 1.635 58.003 56.400 -0.053 0.000 0.800 398 E CB -1.670 27.993 29.700 -0.062 0.000 0.746 398 E HN 0.426 nan 8.360 nan 0.000 0.452 399 Q N -0.424 119.213 119.800 -0.272 0.000 2.096 399 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 399 Q C 2.518 178.427 176.000 -0.151 0.000 0.982 399 Q CA 1.775 57.215 55.803 -0.605 0.000 0.850 399 Q CB -0.103 28.114 28.738 -0.867 0.000 0.901 399 Q HN 0.453 nan 8.270 nan 0.000 0.422 400 K N 0.495 120.893 120.400 -0.003 0.000 2.097 400 K HA -0.127 4.193 4.320 0.000 0.000 0.205 400 K C 1.894 178.642 176.600 0.247 0.000 1.050 400 K CA 1.024 57.415 56.287 0.173 0.000 0.938 400 K CB -0.154 32.478 32.500 0.219 0.000 0.718 400 K HN 0.249 nan 8.250 nan 0.000 0.442 401 N N 0.274 119.060 118.700 0.144 0.000 2.188 401 N HA -0.116 4.624 4.740 0.000 0.000 0.184 401 N C 1.251 176.855 175.510 0.157 0.000 1.018 401 N CA 1.314 54.445 53.050 0.135 0.000 0.858 401 N CB 0.175 38.707 38.487 0.075 0.000 0.989 401 N HN 0.033 nan 8.380 nan 0.000 0.426 402 T N 1.333 115.988 114.554 0.168 0.000 2.896 402 T HA 0.112 4.462 4.350 0.000 0.000 0.263 402 T C 1.971 176.797 174.700 0.210 0.000 1.050 402 T CA 0.159 62.379 62.100 0.200 0.000 1.140 402 T CB 0.123 69.168 68.868 0.295 0.000 0.877 402 T HN 0.152 nan 8.240 nan 0.000 0.457 403 L N 0.654 122.017 121.223 0.233 0.000 2.141 403 L HA 0.031 4.371 4.340 0.000 0.000 0.209 403 L C 2.845 179.933 176.870 0.363 0.000 1.094 403 L CA 1.148 56.074 54.840 0.143 0.000 0.763 403 L CB -0.678 41.229 42.059 -0.253 0.000 0.908 403 L HN 0.356 nan 8.230 nan 0.000 0.437 404 G N -0.682 108.391 108.800 0.455 0.000 2.422 404 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 404 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 404 G C 1.609 176.620 174.900 0.185 0.000 1.140 404 G CA 0.283 45.580 45.100 0.328 0.000 0.775 404 G HN 0.200 nan 8.290 nan 0.000 0.545 405 M N 0.009 119.700 119.600 0.151 0.000 2.213 405 M HA -0.075 4.405 4.480 0.000 0.000 0.263 405 M C 2.739 179.099 176.300 0.101 0.000 1.062 405 M CA 1.033 56.392 55.300 0.098 0.000 1.105 405 M CB -0.094 32.553 32.600 0.079 0.000 1.385 405 M HN 0.126 nan 8.290 nan 0.000 0.417 406 Q N -0.425 119.458 119.800 0.138 0.000 2.083 406 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 406 Q C 2.303 178.440 176.000 0.228 0.000 0.969 406 Q CA 1.288 57.195 55.803 0.172 0.000 0.838 406 Q CB -0.585 28.240 28.738 0.145 0.000 0.900 406 Q HN 0.391 nan 8.270 nan 0.000 0.436 407 V N 1.753 121.799 119.914 0.221 0.000 2.295 407 V HA -0.260 3.860 4.120 0.000 0.000 0.246 407 V C 2.503 178.674 176.094 0.129 0.000 1.049 407 V CA 1.998 64.416 62.300 0.197 0.000 1.024 407 V CB -0.579 31.347 31.823 0.172 0.000 0.648 407 V HN 0.386 nan 8.190 nan 0.000 0.447 408 K N 0.328 120.782 120.400 0.090 0.000 2.113 408 K HA -0.204 4.116 4.320 0.000 0.000 0.208 408 K C 1.899 178.494 176.600 -0.009 0.000 1.047 408 K CA 1.881 58.190 56.287 0.038 0.000 0.928 408 K CB -0.517 32.002 32.500 0.032 0.000 0.716 408 K HN 0.533 nan 8.250 nan 0.000 0.446 409 G N -1.304 107.478 108.800 -0.031 0.000 2.712 409 G HA2 -0.108 3.852 3.960 0.000 0.000 0.212 409 G HA3 -0.108 3.852 3.960 0.000 0.000 0.212 409 G C 0.769 175.432 174.900 -0.394 0.000 1.142 409 G CA 0.217 45.201 45.100 -0.193 0.000 0.789 409 G HN 0.387 nan 8.290 nan 0.000 0.535 410 H N -1.186 117.876 119.070 -0.013 0.000 3.230 410 H HA 0.139 4.695 4.556 0.000 0.000 0.259 410 H C 1.964 177.303 175.328 0.018 0.000 1.195 410 H CA -0.025 56.008 56.048 -0.024 0.000 1.112 410 H CB 0.593 30.384 29.762 0.049 0.000 1.638 410 H HN 0.146 nan 8.280 nan 0.000 0.624 411 V N 1.266 121.224 119.914 0.073 0.000 2.324 411 V HA -0.262 3.858 4.120 0.000 0.000 0.250 411 V C 2.051 178.157 176.094 0.020 0.000 1.060 411 V CA 1.663 63.994 62.300 0.052 0.000 1.042 411 V CB -0.477 31.359 31.823 0.021 0.000 0.650 411 V HN 0.314 nan 8.190 nan 0.000 0.450 412 L N -0.413 120.786 121.223 -0.040 0.000 2.012 412 L HA -0.258 4.082 4.340 0.000 0.000 0.210 412 L C 2.784 179.653 176.870 -0.001 0.000 1.073 412 L CA 2.396 57.196 54.840 -0.066 0.000 0.748 412 L CB -0.746 41.202 42.059 -0.185 0.000 0.891 412 L HN 0.404 nan 8.230 nan 0.000 0.431 413 Q N -0.093 119.735 119.800 0.047 0.000 2.046 413 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 413 Q C 2.352 178.444 176.000 0.152 0.000 0.975 413 Q CA 1.245 57.119 55.803 0.118 0.000 0.836 413 Q CB -0.218 28.629 28.738 0.182 0.000 0.896 413 Q HN 0.474 nan 8.270 nan 0.000 0.428 414 L N 0.382 121.721 121.223 0.193 0.000 2.083 414 L HA -0.154 4.186 4.340 0.000 0.000 0.209 414 L C 2.450 179.348 176.870 0.047 0.000 1.083 414 L CA 0.817 55.741 54.840 0.139 0.000 0.752 414 L CB -0.550 41.608 42.059 0.165 0.000 0.899 414 L HN 0.247 nan 8.230 nan 0.000 0.433 415 A N -0.259 122.582 122.820 0.035 0.000 2.067 415 A HA -0.082 4.238 4.320 0.000 0.000 0.219 415 A C 2.029 179.601 177.584 -0.020 0.000 1.158 415 A CA 1.111 53.150 52.037 0.003 0.000 0.661 415 A CB -0.404 18.600 19.000 0.007 0.000 0.801 415 A HN 0.431 nan 8.150 nan 0.000 0.452 416 L N -1.075 120.140 121.223 -0.013 0.000 2.607 416 L HA 0.157 4.497 4.340 0.000 0.000 0.228 416 L C 0.897 177.734 176.870 -0.056 0.000 1.123 416 L CA -0.006 54.816 54.840 -0.030 0.000 0.890 416 L CB 0.035 42.089 42.059 -0.008 0.000 1.103 416 L HN 0.409 nan 8.230 nan 0.000 0.468 417 Q N 0.178 119.936 119.800 -0.071 0.000 2.342 417 Q HA 0.173 4.513 4.340 0.000 0.000 0.267 417 Q C 0.486 176.349 176.000 -0.228 0.000 1.038 417 Q CA -0.440 55.288 55.803 -0.125 0.000 0.832 417 Q CB 2.604 31.294 28.738 -0.080 0.000 1.323 417 Q HN 0.020 nan 8.270 nan 0.000 0.448 418 M N 2.829 122.197 119.600 -0.386 0.000 2.143 418 M HA -0.218 4.262 4.480 0.000 0.000 0.258 418 M C 0.536 176.427 176.300 -0.681 0.000 1.071 418 M CA 2.201 57.131 55.300 -0.617 0.000 1.088 418 M CB -0.140 31.911 32.600 -0.916 0.000 1.360 418 M HN 0.717 nan 8.290 nan 0.000 0.404 419 Y N -2.276 117.942 120.300 -0.136 0.000 2.503 419 Y HA 0.296 4.846 4.550 0.000 0.000 0.277 419 Y C 2.271 178.090 175.900 -0.134 0.000 1.102 419 Y CA 0.253 58.258 58.100 -0.159 0.000 1.261 419 Y CB -0.628 37.727 38.460 -0.175 0.000 1.096 419 Y HN 0.293 nan 8.280 nan 0.000 0.546 420 G N -0.322 108.442 108.800 -0.060 0.000 2.421 420 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 420 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 420 G C 1.511 176.379 174.900 -0.054 0.000 1.143 420 G CA 1.126 46.202 45.100 -0.041 0.000 0.784 420 G HN 0.422 nan 8.290 nan 0.000 0.541 421 C N 0.551 119.786 119.300 -0.108 0.000 2.328 421 C HA -0.146 4.314 4.460 0.000 0.000 0.276 421 C C 2.896 177.836 174.990 -0.084 0.000 1.173 421 C CA 1.183 60.138 59.018 -0.106 0.000 1.774 421 C CB -1.192 26.439 27.740 -0.182 0.000 2.009 421 C HN 0.470 nan 8.230 nan 0.000 0.436 422 R N 0.445 120.886 120.500 -0.099 0.000 2.081 422 R HA -0.092 4.248 4.340 0.000 0.000 0.235 422 R C 2.091 178.365 176.300 -0.043 0.000 1.131 422 R CA 1.536 57.589 56.100 -0.078 0.000 0.960 422 R CB -0.520 29.725 30.300 -0.091 0.000 0.856 422 R HN 0.495 nan 8.270 nan 0.000 0.436 423 V N 1.232 121.141 119.914 -0.007 0.000 2.358 423 V HA -0.203 3.917 4.120 0.000 0.000 0.246 423 V C 2.230 178.316 176.094 -0.012 0.000 1.047 423 V CA 1.589 63.921 62.300 0.054 0.000 1.035 423 V CB -0.411 31.484 31.823 0.120 0.000 0.658 423 V HN 0.242 nan 8.190 nan 0.000 0.452 424 I N -0.127 120.430 120.570 -0.020 0.000 2.127 424 I HA -0.340 3.830 4.170 0.000 0.000 0.241 424 I C 2.775 178.831 176.117 -0.101 0.000 1.075 424 I CA 1.795 63.062 61.300 -0.055 0.000 1.334 424 I CB -0.498 37.489 38.000 -0.021 0.000 1.040 424 I HN 0.356 nan 8.210 nan 0.000 0.405 425 Q N 0.448 120.202 119.800 -0.077 0.000 2.096 425 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 425 Q C 2.223 178.159 176.000 -0.107 0.000 0.982 425 Q CA 1.799 57.556 55.803 -0.077 0.000 0.850 425 Q CB -0.241 28.466 28.738 -0.052 0.000 0.901 425 Q HN 0.304 nan 8.270 nan 0.000 0.422 426 K N 0.958 121.291 120.400 -0.112 0.000 2.097 426 K HA -0.070 4.250 4.320 0.000 0.000 0.205 426 K C 1.809 178.205 176.600 -0.340 0.000 1.050 426 K CA 1.369 57.579 56.287 -0.129 0.000 0.938 426 K CB -0.360 32.136 32.500 -0.007 0.000 0.718 426 K HN 0.145 nan 8.250 nan 0.000 0.442 427 A N 0.780 123.245 122.820 -0.591 0.000 1.930 427 A HA -0.040 4.280 4.320 0.000 0.000 0.217 427 A C 2.207 179.532 177.584 -0.433 0.000 1.175 427 A CA 1.393 52.841 52.037 -0.982 0.000 0.627 427 A CB -0.630 17.826 19.000 -0.906 0.000 0.815 427 A HN 0.325 nan 8.150 nan 0.000 0.443 428 L N 0.044 121.117 121.223 -0.251 0.000 2.017 428 L HA -0.196 4.144 4.340 0.000 0.000 0.208 428 L C 2.426 179.224 176.870 -0.121 0.000 1.073 428 L CA 1.722 56.475 54.840 -0.145 0.000 0.745 428 L CB -0.583 41.415 42.059 -0.101 0.000 0.894 428 L HN 0.710 nan 8.230 nan 0.000 0.432 429 E N -0.923 119.205 120.200 -0.120 0.000 2.461 429 E HA -0.068 4.282 4.350 0.000 0.000 0.196 429 E C 0.813 177.361 176.600 -0.086 0.000 1.129 429 E CA 0.594 56.941 56.400 -0.088 0.000 0.902 429 E CB 0.124 29.784 29.700 -0.066 0.000 0.963 429 E HN 0.302 nan 8.360 nan 0.000 0.503 430 S N -0.241 115.389 115.700 -0.116 0.000 2.661 430 S HA 0.252 4.722 4.470 0.000 0.000 0.275 430 S C 0.305 174.904 174.600 -0.001 0.000 1.075 430 S CA -0.487 57.682 58.200 -0.051 0.000 1.251 430 S CB 0.619 63.811 63.200 -0.014 0.000 1.167 430 S HN 0.183 nan 8.310 nan 0.000 0.648 431 I N 2.000 122.548 120.570 -0.037 0.000 3.023 431 I HA 0.406 4.576 4.170 0.000 0.000 0.312 431 I C 0.751 176.871 176.117 0.005 0.000 1.056 431 I CA -0.739 60.567 61.300 0.011 0.000 1.033 431 I CB 1.509 39.505 38.000 -0.006 0.000 1.233 431 I HN 0.216 nan 8.210 nan 0.000 0.462 432 S N 3.827 119.538 115.700 0.020 0.000 2.558 432 S HA 0.091 4.561 4.470 0.000 0.000 0.287 432 S C -1.643 172.957 174.600 -0.000 0.000 1.321 432 S CA -0.565 57.641 58.200 0.011 0.000 1.048 432 S CB 0.385 63.594 63.200 0.015 0.000 0.844 432 S HN 0.514 nan 8.310 nan 0.000 0.512 433 P HA -0.006 nan 4.420 nan 0.000 0.230 433 P C 0.651 177.948 177.300 -0.005 0.000 1.158 433 P CA 0.789 63.885 63.100 -0.006 0.000 0.769 433 P CB 0.079 31.776 31.700 -0.005 0.000 0.807 434 E N 0.293 120.490 120.200 -0.004 0.000 2.046 434 E HA -0.126 4.224 4.350 0.000 0.000 0.190 434 E C 2.334 178.930 176.600 -0.008 0.000 0.982 434 E CA 1.211 57.606 56.400 -0.008 0.000 0.800 434 E CB -0.801 28.895 29.700 -0.006 0.000 0.756 434 E HN 0.351 nan 8.360 nan 0.000 0.449 435 Q N 0.050 119.851 119.800 0.001 0.000 2.137 435 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 435 Q C 2.193 178.193 176.000 0.000 0.000 0.960 435 Q CA 0.805 56.612 55.803 0.007 0.000 0.847 435 Q CB -0.005 28.747 28.738 0.024 0.000 0.915 435 Q HN 0.353 nan 8.270 nan 0.000 0.448 436 Q N 0.371 120.166 119.800 -0.009 0.000 2.118 436 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 436 Q C 2.066 178.067 176.000 0.003 0.000 0.998 436 Q CA 1.746 57.539 55.803 -0.015 0.000 0.872 436 Q CB -0.050 28.676 28.738 -0.020 0.000 0.925 436 Q HN 0.396 nan 8.270 nan 0.000 0.414 437 Q N -0.014 119.789 119.800 0.006 0.000 2.079 437 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 437 Q C 1.897 177.910 176.000 0.021 0.000 0.974 437 Q CA 1.275 57.089 55.803 0.017 0.000 0.840 437 Q CB 0.094 28.832 28.738 -0.001 0.000 0.898 437 Q HN 0.465 nan 8.270 nan 0.000 0.430 438 E N 0.551 120.752 120.200 0.001 0.000 2.085 438 E HA -0.210 4.140 4.350 0.000 0.000 0.194 438 E C 1.961 178.588 176.600 0.044 0.000 0.994 438 E CA 1.149 57.556 56.400 0.011 0.000 0.801 438 E CB -0.227 29.471 29.700 -0.003 0.000 0.743 438 E HN 0.361 nan 8.360 nan 0.000 0.453 439 I N 0.970 121.558 120.570 0.031 0.000 2.179 439 I HA -0.274 3.896 4.170 0.000 0.000 0.242 439 I C 2.409 178.552 176.117 0.044 0.000 1.088 439 I CA 0.866 62.183 61.300 0.029 0.000 1.357 439 I CB -0.337 37.670 38.000 0.012 0.000 1.051 439 I HN -0.007 nan 8.210 nan 0.000 0.409 440 V N 0.591 120.545 119.914 0.067 0.000 2.252 440 V HA -0.386 3.734 4.120 0.000 0.000 0.249 440 V C 2.527 178.664 176.094 0.072 0.000 1.056 440 V CA 2.620 64.998 62.300 0.131 0.000 1.022 440 V CB -1.050 30.869 31.823 0.161 0.000 0.641 440 V HN 0.524 nan 8.190 nan 0.000 0.445 441 H N 0.412 119.407 119.070 -0.125 0.000 2.422 441 H HA -0.153 4.403 4.556 0.000 0.000 0.298 441 H C 2.190 177.363 175.328 -0.258 0.000 1.098 441 H CA 1.707 57.566 56.048 -0.316 0.000 1.315 441 H CB 0.017 29.655 29.762 -0.207 0.000 1.382 441 H HN 0.370 nan 8.280 nan 0.000 0.523 442 E N 0.353 120.496 120.200 -0.095 0.000 2.273 442 E HA -0.146 4.204 4.350 0.000 0.000 0.198 442 E C 2.020 178.575 176.600 -0.074 0.000 1.002 442 E CA 0.797 57.133 56.400 -0.106 0.000 0.828 442 E CB -0.091 29.581 29.700 -0.047 0.000 0.747 442 E HN 0.614 nan 8.360 nan 0.000 0.491 443 L N 0.656 121.856 121.223 -0.038 0.000 2.509 443 L HA 0.044 4.384 4.340 0.000 0.000 0.222 443 L C 0.918 177.886 176.870 0.164 0.000 1.123 443 L CA -0.206 54.716 54.840 0.137 0.000 0.856 443 L CB 0.054 42.257 42.059 0.241 0.000 0.985 443 L HN -0.135 nan 8.230 nan 0.000 0.456 444 D N 0.861 121.100 120.400 -0.269 0.000 2.434 444 D HA 0.169 4.809 4.640 0.000 0.000 0.252 444 D C 1.196 177.342 176.300 -0.256 0.000 1.185 444 D CA 1.352 55.076 54.000 -0.459 0.000 0.886 444 D CB 0.952 41.163 40.800 -0.983 0.000 1.148 444 D HN 0.302 nan 8.370 nan 0.000 0.483 445 G N 4.174 112.840 108.800 -0.223 0.000 2.195 445 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 445 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 445 G C 0.721 175.252 174.900 -0.615 0.000 0.984 445 G CA 0.240 45.043 45.100 -0.496 0.000 0.633 445 G HN 0.695 nan 8.290 nan 0.000 0.525 446 H N -0.866 118.221 119.070 0.029 0.000 3.007 446 H HA 0.333 4.889 4.556 0.000 0.000 0.251 446 H C 1.916 177.280 175.328 0.060 0.000 1.188 446 H CA 0.541 56.605 56.048 0.028 0.000 1.017 446 H CB 0.239 30.002 29.762 0.001 0.000 1.805 446 H HN 0.453 nan 8.280 nan 0.000 0.659 447 V N 0.807 120.816 119.914 0.158 0.000 2.358 447 V HA -0.161 3.959 4.120 0.000 0.000 0.246 447 V C 1.882 178.050 176.094 0.122 0.000 1.047 447 V CA 1.250 63.639 62.300 0.150 0.000 1.035 447 V CB -0.334 31.557 31.823 0.113 0.000 0.658 447 V HN 0.266 nan 8.190 nan 0.000 0.452 448 L N 0.198 121.480 121.223 0.098 0.000 2.027 448 L HA -0.101 4.239 4.340 0.000 0.000 0.206 448 L C 2.663 179.532 176.870 -0.001 0.000 1.074 448 L CA 2.137 57.002 54.840 0.042 0.000 0.745 448 L CB -0.817 41.249 42.059 0.013 0.000 0.898 448 L HN 0.383 nan 8.230 nan 0.000 0.433 449 K N -0.021 120.393 120.400 0.024 0.000 2.059 449 K HA -0.255 4.065 4.320 0.000 0.000 0.212 449 K C 2.174 178.781 176.600 0.012 0.000 1.050 449 K CA 2.261 58.561 56.287 0.022 0.000 0.927 449 K CB -0.840 31.689 32.500 0.048 0.000 0.714 449 K HN 0.261 nan 8.250 nan 0.000 0.447 450 C N -0.374 118.943 119.300 0.029 0.000 2.432 450 C HA -0.037 4.423 4.460 0.000 0.000 0.277 450 C C 2.565 177.545 174.990 -0.017 0.000 1.249 450 C CA 0.885 59.910 59.018 0.013 0.000 1.725 450 C CB -0.703 27.062 27.740 0.042 0.000 2.028 450 C HN 0.455 nan 8.230 nan 0.000 0.477 451 V N 0.490 120.401 119.914 -0.004 0.000 2.392 451 V HA -0.221 3.899 4.120 0.000 0.000 0.249 451 V C 2.127 178.159 176.094 -0.103 0.000 1.059 451 V CA 1.967 64.246 62.300 -0.035 0.000 1.051 451 V CB -0.500 31.333 31.823 0.016 0.000 0.658 451 V HN 0.574 nan 8.190 nan 0.000 0.455 452 K N -0.389 119.932 120.400 -0.133 0.000 2.444 452 K HA 0.063 4.383 4.320 0.000 0.000 0.193 452 K C 0.328 177.024 176.600 0.161 0.000 1.024 452 K CA 0.015 56.197 56.287 -0.175 0.000 1.077 452 K CB 0.058 32.409 32.500 -0.247 0.000 0.833 452 K HN 0.554 nan 8.250 nan 0.000 0.517 453 D N 0.059 120.453 120.400 -0.009 0.000 2.177 453 D HA -0.005 4.635 4.640 0.000 0.000 0.247 453 D C 0.964 177.006 176.300 -0.431 0.000 1.063 453 D CA -0.307 53.643 54.000 -0.083 0.000 0.867 453 D CB 1.258 42.020 40.800 -0.062 0.000 1.168 453 D HN -0.029 nan 8.370 nan 0.000 0.445 454 Q N 2.671 122.146 119.800 -0.541 0.000 2.173 454 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 454 Q C 0.558 176.350 176.000 -0.347 0.000 0.989 454 Q CA 1.668 57.010 55.803 -0.768 0.000 0.872 454 Q CB 0.115 28.676 28.738 -0.295 0.000 0.909 454 Q HN 0.535 nan 8.270 nan 0.000 0.420 455 N N -1.124 117.457 118.700 -0.199 0.000 2.436 455 N HA 0.005 4.745 4.740 0.000 0.000 0.178 455 N C 1.673 177.157 175.510 -0.043 0.000 1.026 455 N CA 1.024 54.016 53.050 -0.097 0.000 0.880 455 N CB -0.312 38.096 38.487 -0.132 0.000 1.061 455 N HN 0.310 nan 8.380 nan 0.000 0.434 456 G N 1.757 110.510 108.800 -0.079 0.000 2.471 456 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 456 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 456 G C 1.373 176.238 174.900 -0.058 0.000 1.125 456 G CA 1.024 46.097 45.100 -0.046 0.000 0.775 456 G HN 0.569 nan 8.290 nan 0.000 0.548 457 N N -0.828 117.798 118.700 -0.124 0.000 2.309 457 N HA -0.134 4.606 4.740 0.000 0.000 0.182 457 N C 1.826 177.220 175.510 -0.194 0.000 1.018 457 N CA 1.123 54.080 53.050 -0.155 0.000 0.876 457 N CB -0.526 37.840 38.487 -0.201 0.000 0.972 457 N HN 0.361 nan 8.380 nan 0.000 0.434 458 H N -0.140 118.861 119.070 -0.116 0.000 2.353 458 H HA -0.020 4.536 4.556 0.000 0.000 0.300 458 H C 2.033 177.314 175.328 -0.078 0.000 1.090 458 H CA 1.687 57.679 56.048 -0.093 0.000 1.327 458 H CB -0.012 29.687 29.762 -0.105 0.000 1.383 458 H HN 0.158 nan 8.280 nan 0.000 0.508 459 V N 0.764 120.707 119.914 0.048 0.000 2.307 459 V HA -0.196 3.924 4.120 0.000 0.000 0.245 459 V C 2.837 178.919 176.094 -0.019 0.000 1.045 459 V CA 1.243 63.545 62.300 0.004 0.000 1.024 459 V CB -0.613 31.211 31.823 0.001 0.000 0.651 459 V HN 0.166 nan 8.190 nan 0.000 0.449 460 V N -0.194 119.704 119.914 -0.027 0.000 2.287 460 V HA -0.358 3.762 4.120 0.000 0.000 0.248 460 V C 2.476 178.526 176.094 -0.074 0.000 1.053 460 V CA 2.199 64.474 62.300 -0.042 0.000 1.027 460 V CB -0.924 30.882 31.823 -0.027 0.000 0.646 460 V HN 0.582 nan 8.190 nan 0.000 0.447 461 Q N -0.172 119.579 119.800 -0.082 0.000 2.096 461 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 461 Q C 2.351 178.284 176.000 -0.111 0.000 0.982 461 Q CA 1.890 57.633 55.803 -0.099 0.000 0.850 461 Q CB -0.273 28.404 28.738 -0.102 0.000 0.901 461 Q HN 0.498 nan 8.270 nan 0.000 0.422 462 K N 0.574 120.929 120.400 -0.074 0.000 2.032 462 K HA -0.153 4.167 4.320 0.000 0.000 0.209 462 K C 1.968 178.507 176.600 -0.101 0.000 1.048 462 K CA 1.626 57.867 56.287 -0.077 0.000 0.927 462 K CB -0.485 31.988 32.500 -0.045 0.000 0.712 462 K HN 0.213 nan 8.250 nan 0.000 0.441 463 C N -0.034 119.217 119.300 -0.082 0.000 2.429 463 C HA -0.016 4.444 4.460 0.000 0.000 0.277 463 C C 2.491 177.411 174.990 -0.118 0.000 1.262 463 C CA 0.579 59.555 59.018 -0.070 0.000 1.733 463 C CB -0.790 26.933 27.740 -0.028 0.000 2.010 463 C HN 0.491 nan 8.230 nan 0.000 0.483 464 I N 1.397 121.866 120.570 -0.168 0.000 2.226 464 I HA -0.226 3.944 4.170 0.000 0.000 0.245 464 I C 2.659 178.524 176.117 -0.420 0.000 1.100 464 I CA 2.086 63.242 61.300 -0.241 0.000 1.374 464 I CB -0.529 37.335 38.000 -0.227 0.000 1.057 464 I HN 0.545 nan 8.210 nan 0.000 0.413 465 E N -0.465 119.443 120.200 -0.486 0.000 2.481 465 E HA -0.141 4.209 4.350 0.000 0.000 0.195 465 E C 2.015 178.461 176.600 -0.257 0.000 1.047 465 E CA 0.596 56.623 56.400 -0.622 0.000 0.867 465 E CB -0.038 29.355 29.700 -0.511 0.000 0.858 465 E HN 0.451 nan 8.360 nan 0.000 0.513 466 C N 0.428 119.634 119.300 -0.157 0.000 2.609 466 C HA 0.325 4.785 4.460 0.000 0.000 0.305 466 C C 0.990 175.947 174.990 -0.055 0.000 1.319 466 C CA -0.323 58.647 59.018 -0.081 0.000 1.793 466 C CB 0.171 27.872 27.740 -0.065 0.000 2.260 466 C HN 0.251 nan 8.230 nan 0.000 0.535 467 V N 0.908 120.788 119.914 -0.057 0.000 3.096 467 V HA 0.256 4.377 4.120 0.000 0.000 0.319 467 V C -0.507 175.582 176.094 -0.009 0.000 1.082 467 V CA -0.370 61.917 62.300 -0.020 0.000 1.022 467 V CB 1.528 33.352 31.823 0.002 0.000 1.103 467 V HN 0.280 nan 8.190 nan 0.000 0.455 468 D N 2.986 123.390 120.400 0.007 0.000 2.472 468 D HA 0.075 4.715 4.640 0.000 0.000 0.248 468 D C -1.345 174.962 176.300 0.013 0.000 1.174 468 D CA -0.701 53.308 54.000 0.015 0.000 0.883 468 D CB 1.156 41.965 40.800 0.016 0.000 1.149 468 D HN 0.244 nan 8.370 nan 0.000 0.488 469 P HA -0.283 nan 4.420 nan 0.000 0.222 469 P C 1.526 178.826 177.300 -0.000 0.000 1.157 469 P CA 0.799 63.902 63.100 0.006 0.000 0.905 469 P CB 0.045 31.757 31.700 0.021 0.000 0.792 470 V N -0.024 119.897 119.914 0.012 0.000 2.439 470 V HA -0.281 3.839 4.120 0.000 0.000 0.253 470 V C 2.378 178.496 176.094 0.040 0.000 1.074 470 V CA 2.216 64.527 62.300 0.019 0.000 1.076 470 V CB -1.635 30.200 31.823 0.019 0.000 0.664 470 V HN 0.184 nan 8.190 nan 0.000 0.461 471 A N -1.230 121.621 122.820 0.053 0.000 2.251 471 A HA 0.237 4.557 4.320 0.000 0.000 0.209 471 A C 1.682 179.379 177.584 0.188 0.000 1.187 471 A CA 0.359 52.464 52.037 0.114 0.000 0.823 471 A CB -0.198 18.863 19.000 0.101 0.000 0.846 471 A HN 0.540 nan 8.150 nan 0.000 0.486 472 L N -0.613 120.632 121.223 0.037 0.000 2.700 472 L HA 0.096 4.436 4.340 0.000 0.000 0.234 472 L C 2.135 178.869 176.870 -0.228 0.000 1.156 472 L CA 0.171 54.909 54.840 -0.171 0.000 0.946 472 L CB -0.141 41.793 42.059 -0.207 0.000 1.216 472 L HN 0.588 nan 8.230 nan 0.000 0.493 473 Q N 1.541 121.325 119.800 -0.027 0.000 2.135 473 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 473 Q C 2.195 178.164 176.000 -0.051 0.000 0.981 473 Q CA 2.214 58.001 55.803 -0.027 0.000 0.856 473 Q CB -0.124 28.641 28.738 0.045 0.000 0.902 473 Q HN 0.652 nan 8.270 nan 0.000 0.425 474 F N -0.857 119.044 119.950 -0.082 0.000 2.234 474 F HA -0.048 4.479 4.527 0.000 0.000 0.299 474 F C 1.611 177.315 175.800 -0.160 0.000 1.087 474 F CA 0.696 58.640 58.000 -0.094 0.000 1.340 474 F CB -0.393 38.564 39.000 -0.071 0.000 1.031 474 F HN -0.017 nan 8.300 nan 0.000 0.500 475 I N 0.430 120.295 120.570 -1.174 0.000 2.252 475 I HA -0.226 3.944 4.170 0.000 0.000 0.245 475 I C 2.325 177.901 176.117 -0.901 0.000 1.102 475 I CA 1.147 61.790 61.300 -1.095 0.000 1.385 475 I CB -0.531 36.756 38.000 -1.189 0.000 1.064 475 I HN 0.106 nan 8.210 nan 0.000 0.414 476 I N 1.196 121.417 120.570 -0.582 0.000 2.151 476 I HA -0.346 3.824 4.170 0.000 0.000 0.243 476 I C 2.161 178.211 176.117 -0.112 0.000 1.080 476 I CA 1.692 62.814 61.300 -0.296 0.000 1.339 476 I CB -0.639 37.258 38.000 -0.171 0.000 1.039 476 I HN 0.269 nan 8.210 nan 0.000 0.409 477 N N 0.416 119.062 118.700 -0.089 0.000 2.188 477 N HA -0.088 4.652 4.740 0.000 0.000 0.184 477 N C 1.840 177.370 175.510 0.034 0.000 1.018 477 N CA 1.475 54.523 53.050 -0.003 0.000 0.858 477 N CB -0.482 38.018 38.487 0.021 0.000 0.989 477 N HN 0.424 nan 8.380 nan 0.000 0.426 478 A N -0.096 122.735 122.820 0.019 0.000 2.014 478 A HA 0.056 4.376 4.320 0.000 0.000 0.218 478 A C 1.905 179.649 177.584 0.268 0.000 1.163 478 A CA 0.551 52.656 52.037 0.114 0.000 0.652 478 A CB -0.736 18.329 19.000 0.109 0.000 0.808 478 A HN 0.289 nan 8.150 nan 0.000 0.449 479 F N 0.255 120.172 119.950 -0.056 0.000 2.456 479 F HA 0.010 4.537 4.527 0.000 0.000 0.298 479 F C 0.811 176.595 175.800 -0.027 0.000 1.104 479 F CA -0.004 57.964 58.000 -0.053 0.000 1.435 479 F CB 0.103 39.061 39.000 -0.071 0.000 1.078 479 F HN 0.011 nan 8.300 nan 0.000 0.546 480 K N 1.079 121.577 120.400 0.164 0.000 2.466 480 K HA -0.002 4.318 4.320 0.000 0.000 0.278 480 K C 1.061 177.702 176.600 0.068 0.000 1.048 480 K CA 0.862 57.206 56.287 0.095 0.000 1.088 480 K CB 0.101 32.642 32.500 0.068 0.000 0.884 480 K HN 0.394 nan 8.250 nan 0.000 0.478 481 G N 2.753 111.589 108.800 0.060 0.000 2.162 481 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 481 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 481 G C 0.503 175.419 174.900 0.025 0.000 0.976 481 G CA 0.061 45.190 45.100 0.048 0.000 0.655 481 G HN 0.613 nan 8.290 nan 0.000 0.533 482 Q N -0.830 118.972 119.800 0.004 0.000 2.164 482 Q HA 0.360 4.700 4.340 0.000 0.000 0.226 482 Q C 2.342 178.267 176.000 -0.125 0.000 0.813 482 Q CA 0.521 56.288 55.803 -0.061 0.000 0.978 482 Q CB 0.640 29.324 28.738 -0.089 0.000 1.149 482 Q HN 0.448 nan 8.270 nan 0.000 0.489 483 V N 0.508 120.378 119.914 -0.073 0.000 2.427 483 V HA -0.242 3.878 4.120 0.000 0.000 0.248 483 V C 1.984 178.017 176.094 -0.103 0.000 1.051 483 V CA 1.745 63.980 62.300 -0.108 0.000 1.048 483 V CB -0.585 31.235 31.823 -0.005 0.000 0.666 483 V HN 0.324 nan 8.190 nan 0.000 0.456 484 Y N 0.989 121.181 120.300 -0.181 0.000 2.145 484 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 484 Y C 2.927 178.720 175.900 -0.179 0.000 1.145 484 Y CA 1.885 59.843 58.100 -0.237 0.000 1.148 484 Y CB -0.570 37.589 38.460 -0.502 0.000 0.981 484 Y HN 0.227 nan 8.280 nan 0.000 0.507 485 S N -0.075 115.537 115.700 -0.145 0.000 2.359 485 S HA -0.206 4.264 4.470 0.000 0.000 0.224 485 S C 2.021 176.490 174.600 -0.218 0.000 1.035 485 S CA 1.897 59.997 58.200 -0.166 0.000 1.018 485 S CB -0.658 62.503 63.200 -0.065 0.000 0.876 485 S HN 0.530 nan 8.310 nan 0.000 0.448 486 L N 0.672 121.737 121.223 -0.262 0.000 2.109 486 L HA 0.026 4.366 4.340 0.000 0.000 0.207 486 L C 2.777 179.496 176.870 -0.252 0.000 1.086 486 L CA 1.113 55.766 54.840 -0.310 0.000 0.760 486 L CB -0.578 41.176 42.059 -0.508 0.000 0.910 486 L HN 0.276 nan 8.230 nan 0.000 0.437 487 S N -0.774 114.767 115.700 -0.265 0.000 2.447 487 S HA -0.121 4.349 4.470 0.000 0.000 0.233 487 S C 1.774 176.253 174.600 -0.201 0.000 1.006 487 S CA 1.632 59.706 58.200 -0.209 0.000 0.957 487 S CB -0.261 62.828 63.200 -0.185 0.000 0.773 487 S HN 0.625 nan 8.310 nan 0.000 0.507 488 T N -1.132 113.239 114.554 -0.305 0.000 3.163 488 T HA 0.149 4.499 4.350 0.000 0.000 0.252 488 T C 0.146 174.838 174.700 -0.013 0.000 1.056 488 T CA -0.324 61.643 62.100 -0.221 0.000 0.947 488 T CB -0.125 68.440 68.868 -0.504 0.000 1.016 488 T HN 0.317 nan 8.240 nan 0.000 0.554 489 H N 1.781 120.722 119.070 -0.214 0.000 2.492 489 H HA 0.327 4.883 4.556 0.000 0.000 0.345 489 H C -2.084 172.813 175.328 -0.718 0.000 1.136 489 H CA -2.232 53.608 56.048 -0.348 0.000 1.202 489 H CB 2.842 32.432 29.762 -0.286 0.000 1.524 489 H HN -0.128 nan 8.280 nan 0.000 0.506 490 P HA -0.130 nan 4.420 nan 0.000 0.218 490 P C 0.665 177.554 177.300 -0.685 0.000 1.149 490 P CA 1.416 63.605 63.100 -1.519 0.000 0.817 490 P CB 0.165 31.024 31.700 -1.402 0.000 0.785 491 Y N -0.639 119.640 120.300 -0.036 0.000 2.353 491 Y HA 0.203 4.753 4.550 0.000 0.000 0.294 491 Y C 2.954 178.785 175.900 -0.116 0.000 1.135 491 Y CA 0.369 58.442 58.100 -0.045 0.000 1.176 491 Y CB -1.135 37.331 38.460 0.009 0.000 1.124 491 Y HN -0.087 nan 8.280 nan 0.000 0.537 492 G N 0.461 109.256 108.800 -0.008 0.000 2.442 492 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 492 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 492 G C 1.651 176.448 174.900 -0.171 0.000 1.141 492 G CA 1.323 46.303 45.100 -0.199 0.000 0.763 492 G HN 0.620 nan 8.290 nan 0.000 0.554 493 C N 0.592 119.812 119.300 -0.132 0.000 2.403 493 C HA -0.000 4.460 4.460 0.000 0.000 0.277 493 C C 2.774 177.715 174.990 -0.081 0.000 1.248 493 C CA 0.944 59.902 59.018 -0.100 0.000 1.762 493 C CB -1.263 26.448 27.740 -0.047 0.000 2.014 493 C HN 0.471 nan 8.230 nan 0.000 0.486 494 R N 1.183 121.635 120.500 -0.081 0.000 2.090 494 R HA 0.014 4.354 4.340 0.000 0.000 0.228 494 R C 2.299 178.555 176.300 -0.074 0.000 1.110 494 R CA 1.426 57.478 56.100 -0.080 0.000 0.973 494 R CB -0.555 29.686 30.300 -0.097 0.000 0.869 494 R HN 0.511 nan 8.270 nan 0.000 0.440 495 V N 1.764 121.644 119.914 -0.056 0.000 2.295 495 V HA -0.239 3.881 4.120 0.000 0.000 0.246 495 V C 2.370 178.500 176.094 0.061 0.000 1.049 495 V CA 1.511 63.816 62.300 0.009 0.000 1.024 495 V CB -0.444 31.426 31.823 0.078 0.000 0.648 495 V HN 0.231 nan 8.190 nan 0.000 0.447 496 I N 0.080 120.661 120.570 0.018 0.000 2.118 496 I HA -0.327 3.843 4.170 0.000 0.000 0.241 496 I C 2.638 178.692 176.117 -0.106 0.000 1.070 496 I CA 1.909 63.209 61.300 -0.000 0.000 1.327 496 I CB -1.366 36.578 38.000 -0.093 0.000 1.034 496 I HN 0.453 nan 8.210 nan 0.000 0.405 497 Q N -0.193 119.490 119.800 -0.194 0.000 2.181 497 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 497 Q C 2.411 178.229 176.000 -0.304 0.000 0.980 497 Q CA 1.117 56.658 55.803 -0.436 0.000 0.862 497 Q CB -0.070 28.489 28.738 -0.299 0.000 0.905 497 Q HN 0.385 nan 8.270 nan 0.000 0.429 498 R N 0.472 120.910 120.500 -0.102 0.000 2.062 498 R HA 0.060 4.400 4.340 0.000 0.000 0.229 498 R C 1.116 177.458 176.300 0.071 0.000 1.128 498 R CA 0.523 56.638 56.100 0.025 0.000 0.960 498 R CB -0.524 29.771 30.300 -0.008 0.000 0.855 498 R HN 0.241 nan 8.270 nan 0.000 0.432 499 I N 1.288 121.859 120.570 0.002 0.000 2.993 499 I HA -0.199 3.971 4.170 0.000 0.000 0.286 499 I C 1.645 177.747 176.117 -0.026 0.000 1.215 499 I CA 0.629 61.926 61.300 -0.006 0.000 1.393 499 I CB 0.465 38.459 38.000 -0.010 0.000 1.371 499 I HN 0.253 nan 8.210 nan 0.000 0.602 500 L N 1.458 122.678 121.223 -0.006 0.000 2.129 500 L HA -0.291 4.049 4.340 0.000 0.000 0.483 500 L C 1.772 178.666 176.870 0.040 0.000 0.714 500 L CA 1.622 56.461 54.840 -0.002 0.000 3.307 500 L CB -1.011 40.986 42.059 -0.103 0.000 0.592 500 L HN 0.794 nan 8.230 nan 0.000 0.792 501 E N -0.448 119.758 120.200 0.009 0.000 2.371 501 E HA -0.079 4.271 4.350 0.000 0.000 0.194 501 E C 1.489 177.918 176.600 -0.285 0.000 1.012 501 E CA 1.001 57.360 56.400 -0.069 0.000 0.860 501 E CB 0.252 29.920 29.700 -0.053 0.000 0.811 501 E HN 0.715 nan 8.360 nan 0.000 0.502 502 H N -1.484 117.572 119.070 -0.023 0.000 3.266 502 H HA 0.196 4.752 4.556 0.000 0.000 0.246 502 H C 0.270 175.581 175.328 -0.029 0.000 0.998 502 H CA -0.212 55.819 56.048 -0.028 0.000 1.152 502 H CB 0.420 30.157 29.762 -0.042 0.000 1.466 502 H HN 0.109 nan 8.280 nan 0.000 0.481 503 C N 3.077 122.418 119.300 0.069 0.000 2.534 503 C HA 0.254 4.714 4.460 0.000 0.000 0.385 503 C C 1.391 176.389 174.990 0.013 0.000 1.264 503 C CA -0.261 58.770 59.018 0.022 0.000 2.342 503 C CB 1.029 28.761 27.740 -0.013 0.000 2.564 503 C HN 0.526 nan 8.230 nan 0.000 0.603 504 T N 0.621 115.181 114.554 0.010 0.000 2.802 504 T HA 0.332 4.682 4.350 0.000 0.000 0.305 504 T C 0.994 175.704 174.700 0.016 0.000 1.053 504 T CA 0.088 62.195 62.100 0.012 0.000 1.058 504 T CB 0.832 69.707 68.868 0.011 0.000 0.988 504 T HN 0.816 nan 8.240 nan 0.000 0.539 505 A N 0.347 123.180 122.820 0.022 0.000 2.067 505 A HA 0.037 4.357 4.320 0.000 0.000 0.219 505 A C 2.242 179.842 177.584 0.028 0.000 1.158 505 A CA 1.279 53.334 52.037 0.030 0.000 0.661 505 A CB -0.923 18.099 19.000 0.036 0.000 0.801 505 A HN 0.901 nan 8.150 nan 0.000 0.452 506 E N 0.198 120.411 120.200 0.022 0.000 2.072 506 E HA -0.157 4.193 4.350 0.000 0.000 0.191 506 E C 2.151 178.760 176.600 0.016 0.000 0.985 506 E CA 1.542 57.954 56.400 0.020 0.000 0.801 506 E CB -0.217 29.493 29.700 0.016 0.000 0.750 506 E HN 0.759 nan 8.360 nan 0.000 0.452 507 Q N -1.272 118.534 119.800 0.010 0.000 2.245 507 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 507 Q C 1.453 177.453 176.000 0.001 0.000 0.955 507 Q CA 1.297 57.101 55.803 0.001 0.000 0.870 507 Q CB 0.242 28.974 28.738 -0.009 0.000 0.945 507 Q HN 0.076 nan 8.270 nan 0.000 0.461 508 T N 0.113 114.672 114.554 0.009 0.000 3.129 508 T HA 0.004 4.354 4.350 0.000 0.000 0.251 508 T C 1.497 176.214 174.700 0.030 0.000 1.117 508 T CA 0.425 62.534 62.100 0.015 0.000 1.034 508 T CB 0.003 68.881 68.868 0.017 0.000 0.968 508 T HN 0.271 nan 8.240 nan 0.000 0.526 509 T N 2.826 117.400 114.554 0.034 0.000 2.684 509 T HA -0.088 4.262 4.350 0.000 0.000 0.267 509 T C -0.681 174.050 174.700 0.051 0.000 1.036 509 T CA 1.263 63.390 62.100 0.046 0.000 1.148 509 T CB -0.937 67.956 68.868 0.041 0.000 0.863 509 T HN 0.374 nan 8.240 nan 0.000 0.436 510 P HA 0.029 nan 4.420 nan 0.000 0.217 510 P C 1.473 178.811 177.300 0.063 0.000 1.150 510 P CA 0.885 64.016 63.100 0.053 0.000 0.832 510 P CB -0.227 31.503 31.700 0.049 0.000 0.787 511 I N -1.027 119.580 120.570 0.062 0.000 2.113 511 I HA -0.216 3.954 4.170 0.000 0.000 0.238 511 I C 2.304 178.435 176.117 0.024 0.000 1.070 511 I CA 1.244 62.579 61.300 0.059 0.000 1.332 511 I CB -1.031 37.009 38.000 0.067 0.000 1.044 511 I HN -0.096 nan 8.210 nan 0.000 0.402 512 L N 0.704 121.931 121.223 0.005 0.000 2.089 512 L HA -0.288 4.052 4.340 0.000 0.000 0.213 512 L C 2.250 179.117 176.870 -0.005 0.000 1.079 512 L CA 2.083 56.889 54.840 -0.057 0.000 0.758 512 L CB -1.471 40.593 42.059 0.008 0.000 0.891 512 L HN 0.326 nan 8.230 nan 0.000 0.433 513 D N -0.258 120.193 120.400 0.086 0.000 2.104 513 D HA -0.182 4.458 4.640 0.000 0.000 0.194 513 D C 2.166 178.523 176.300 0.096 0.000 0.994 513 D CA 1.237 55.308 54.000 0.118 0.000 0.830 513 D CB 0.061 40.910 40.800 0.083 0.000 0.959 513 D HN 0.473 nan 8.370 nan 0.000 0.452 514 E N -0.090 120.166 120.200 0.092 0.000 2.158 514 E HA -0.002 4.348 4.350 0.000 0.000 0.191 514 E C 2.353 179.060 176.600 0.178 0.000 0.982 514 E CA 0.084 56.579 56.400 0.157 0.000 0.823 514 E CB 0.055 29.864 29.700 0.181 0.000 0.766 514 E HN 0.247 nan 8.360 nan 0.000 0.468 515 L N 0.350 121.608 121.223 0.057 0.000 2.046 515 L HA -0.214 4.126 4.340 0.000 0.000 0.208 515 L C 2.268 179.122 176.870 -0.027 0.000 1.077 515 L CA 1.551 56.391 54.840 0.001 0.000 0.747 515 L CB -0.567 41.424 42.059 -0.114 0.000 0.896 515 L HN 0.225 nan 8.230 nan 0.000 0.432 516 H N -1.074 118.023 119.070 0.045 0.000 2.353 516 H HA -0.211 4.345 4.556 0.000 0.000 0.300 516 H C 2.208 177.509 175.328 -0.046 0.000 1.090 516 H CA 1.255 57.307 56.048 0.006 0.000 1.327 516 H CB 0.113 29.874 29.762 -0.001 0.000 1.383 516 H HN 0.196 nan 8.280 nan 0.000 0.508 517 E N 0.462 120.672 120.200 0.017 0.000 2.219 517 E HA -0.192 4.158 4.350 0.000 0.000 0.198 517 E C 0.748 177.084 176.600 -0.439 0.000 0.998 517 E CA 1.388 57.644 56.400 -0.241 0.000 0.818 517 E CB 0.017 29.503 29.700 -0.358 0.000 0.741 517 E HN 0.635 nan 8.360 nan 0.000 0.477 518 H N -1.747 117.338 119.070 0.025 0.000 2.916 518 H HA 0.218 4.774 4.556 0.000 0.000 0.262 518 H C 1.124 176.479 175.328 0.045 0.000 1.178 518 H CA 0.623 56.669 56.048 -0.003 0.000 1.090 518 H CB 0.433 30.198 29.762 0.006 0.000 1.657 518 H HN 0.074 nan 8.280 nan 0.000 0.601 519 T N 1.237 115.855 114.554 0.107 0.000 2.624 519 T HA -0.248 4.102 4.350 0.000 0.000 0.266 519 T C 1.838 176.575 174.700 0.060 0.000 1.050 519 T CA 2.024 64.174 62.100 0.083 0.000 1.163 519 T CB 0.074 68.986 68.868 0.074 0.000 0.861 519 T HN 0.531 nan 8.240 nan 0.000 0.443 520 E N 0.711 120.936 120.200 0.041 0.000 2.051 520 E HA -0.180 4.170 4.350 0.000 0.000 0.192 520 E C 2.559 179.171 176.600 0.019 0.000 0.991 520 E CA 1.254 57.662 56.400 0.014 0.000 0.799 520 E CB -0.174 29.527 29.700 0.002 0.000 0.748 520 E HN 0.618 nan 8.360 nan 0.000 0.449 521 Q N 0.307 120.149 119.800 0.070 0.000 2.119 521 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 521 Q C 2.232 178.326 176.000 0.156 0.000 0.972 521 Q CA 0.919 56.793 55.803 0.118 0.000 0.847 521 Q CB -0.003 28.814 28.738 0.131 0.000 0.903 521 Q HN 0.273 nan 8.270 nan 0.000 0.433 522 L N 0.834 122.161 121.223 0.173 0.000 2.179 522 L HA -0.048 4.292 4.340 0.000 0.000 0.208 522 L C 2.398 179.253 176.870 -0.025 0.000 1.096 522 L CA 0.510 55.399 54.840 0.082 0.000 0.779 522 L CB -0.506 41.609 42.059 0.094 0.000 0.922 522 L HN 0.360 nan 8.230 nan 0.000 0.443 523 I N -2.388 118.164 120.570 -0.029 0.000 2.454 523 I HA -0.260 3.910 4.170 0.000 0.000 0.254 523 I C 1.798 177.834 176.117 -0.136 0.000 1.156 523 I CA 1.456 62.712 61.300 -0.074 0.000 1.433 523 I CB -0.493 37.473 38.000 -0.057 0.000 1.082 523 I HN 0.377 nan 8.210 nan 0.000 0.432 524 Q N 1.045 120.734 119.800 -0.184 0.000 2.425 524 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 524 Q C 0.010 175.975 176.000 -0.058 0.000 0.933 524 Q CA 0.130 55.754 55.803 -0.299 0.000 0.939 524 Q CB 0.116 28.634 28.738 -0.367 0.000 1.044 524 Q HN 0.579 nan 8.270 nan 0.000 0.513 525 D N 0.043 120.358 120.400 -0.143 0.000 2.255 525 D HA -0.050 4.590 4.640 0.000 0.000 0.249 525 D C 1.008 176.884 176.300 -0.707 0.000 1.078 525 D CA -0.085 53.744 54.000 -0.285 0.000 0.896 525 D CB 1.065 41.731 40.800 -0.223 0.000 1.194 525 D HN -0.018 nan 8.370 nan 0.000 0.429 526 Q N 2.519 121.644 119.800 -1.125 0.000 2.118 526 Q HA -0.308 4.032 4.340 0.000 0.000 0.211 526 Q C 0.658 175.951 176.000 -1.178 0.000 0.998 526 Q CA 1.814 56.514 55.803 -1.838 0.000 0.872 526 Q CB -0.129 27.787 28.738 -1.371 0.000 0.925 526 Q HN 0.805 nan 8.270 nan 0.000 0.414 527 Y N -1.514 118.584 120.300 -0.336 0.000 2.389 527 Y HA 0.246 4.796 4.550 0.000 0.000 0.292 527 Y C 2.405 178.268 175.900 -0.062 0.000 1.117 527 Y CA 0.211 58.264 58.100 -0.078 0.000 1.195 527 Y CB -0.177 38.211 38.460 -0.119 0.000 1.076 527 Y HN 0.252 nan 8.280 nan 0.000 0.548 528 G N 0.889 109.641 108.800 -0.081 0.000 2.448 528 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 528 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 528 G C 1.230 176.070 174.900 -0.099 0.000 1.135 528 G CA 0.975 46.026 45.100 -0.083 0.000 0.784 528 G HN 0.604 nan 8.290 nan 0.000 0.543 529 N N -0.508 118.056 118.700 -0.228 0.000 2.205 529 N HA -0.203 4.537 4.740 0.000 0.000 0.186 529 N C 1.737 177.101 175.510 -0.243 0.000 1.015 529 N CA 1.362 54.259 53.050 -0.255 0.000 0.862 529 N CB -0.625 37.673 38.487 -0.314 0.000 0.986 529 N HN 0.463 nan 8.380 nan 0.000 0.429 530 Y N -0.094 120.207 120.300 0.001 0.000 2.373 530 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 530 Y C 2.289 178.224 175.900 0.059 0.000 1.129 530 Y CA 0.476 58.603 58.100 0.044 0.000 1.226 530 Y CB 0.071 38.562 38.460 0.053 0.000 1.000 530 Y HN -0.003 nan 8.280 nan 0.000 0.549 531 V N -0.117 119.886 119.914 0.148 0.000 2.358 531 V HA -0.274 3.846 4.120 0.000 0.000 0.246 531 V C 2.169 178.323 176.094 0.099 0.000 1.047 531 V CA 1.200 63.556 62.300 0.094 0.000 1.035 531 V CB -0.496 31.335 31.823 0.014 0.000 0.658 531 V HN 0.349 nan 8.190 nan 0.000 0.452 532 I N 0.321 120.922 120.570 0.051 0.000 2.208 532 I HA -0.289 3.881 4.170 0.000 0.000 0.245 532 I C 2.601 178.754 176.117 0.060 0.000 1.097 532 I CA 1.757 63.080 61.300 0.038 0.000 1.363 532 I CB -1.395 36.609 38.000 0.007 0.000 1.051 532 I HN 0.465 nan 8.210 nan 0.000 0.413 533 Q N -0.639 119.203 119.800 0.070 0.000 2.170 533 Q HA -0.248 4.092 4.340 0.000 0.000 0.203 533 Q C 2.181 178.229 176.000 0.081 0.000 0.976 533 Q CA 1.607 57.452 55.803 0.071 0.000 0.858 533 Q CB -0.442 28.355 28.738 0.099 0.000 0.907 533 Q HN 0.623 nan 8.270 nan 0.000 0.433 534 H N 0.254 119.369 119.070 0.076 0.000 2.321 534 H HA -0.115 4.441 4.556 0.000 0.000 0.300 534 H C 1.912 177.281 175.328 0.068 0.000 1.087 534 H CA 1.700 57.815 56.048 0.111 0.000 1.319 534 H CB 0.111 29.933 29.762 0.098 0.000 1.379 534 H HN -0.008 nan 8.280 nan 0.000 0.501 535 V N 0.813 120.852 119.914 0.208 0.000 2.490 535 V HA -0.254 3.866 4.120 0.000 0.000 0.250 535 V C 2.571 178.661 176.094 -0.006 0.000 1.061 535 V CA 1.708 64.078 62.300 0.117 0.000 1.064 535 V CB -0.584 31.281 31.823 0.070 0.000 0.670 535 V HN 0.424 nan 8.190 nan 0.000 0.461 536 L N 0.279 121.475 121.223 -0.046 0.000 2.046 536 L HA -0.153 4.188 4.340 0.000 0.000 0.208 536 L C 2.942 179.553 176.870 -0.432 0.000 1.077 536 L CA 2.074 56.835 54.840 -0.132 0.000 0.747 536 L CB -0.877 41.153 42.059 -0.048 0.000 0.896 536 L HN 0.508 nan 8.230 nan 0.000 0.432 537 E N -1.393 118.462 120.200 -0.574 0.000 2.230 537 E HA -0.137 4.213 4.350 0.000 0.000 0.192 537 E C 1.674 177.778 176.600 -0.827 0.000 0.987 537 E CA 1.037 56.837 56.400 -1.000 0.000 0.841 537 E CB -0.298 28.944 29.700 -0.764 0.000 0.783 537 E HN 0.615 nan 8.360 nan 0.000 0.481 538 H N -2.123 116.742 119.070 -0.341 0.000 3.680 538 H HA 0.304 4.860 4.556 0.000 0.000 0.260 538 H C 1.107 176.357 175.328 -0.130 0.000 1.183 538 H CA 0.233 56.124 56.048 -0.262 0.000 1.159 538 H CB 0.863 30.352 29.762 -0.454 0.000 1.567 538 H HN 0.400 nan 8.280 nan 0.000 0.648 539 G N 1.036 109.835 108.800 -0.001 0.000 2.543 539 G HA2 0.216 4.176 3.960 0.000 0.000 0.290 539 G HA3 0.216 4.176 3.960 0.000 0.000 0.290 539 G C 0.185 175.105 174.900 0.033 0.000 1.310 539 G CA -0.466 44.661 45.100 0.044 0.000 1.025 539 G HN -0.110 nan 8.290 nan 0.000 0.502 540 K N 0.034 120.463 120.400 0.047 0.000 2.355 540 K HA 0.056 4.376 4.320 0.000 0.000 0.270 540 K C 1.439 178.066 176.600 0.045 0.000 1.003 540 K CA -0.160 56.153 56.287 0.043 0.000 0.957 540 K CB 1.342 33.873 32.500 0.050 0.000 0.939 540 K HN 0.688 nan 8.250 nan 0.000 0.482 541 Q N 1.721 121.543 119.800 0.036 0.000 2.181 541 Q HA -0.208 4.132 4.340 0.000 0.000 0.205 541 Q C 1.416 177.439 176.000 0.038 0.000 0.980 541 Q CA 1.562 57.386 55.803 0.035 0.000 0.862 541 Q CB 0.255 29.009 28.738 0.027 0.000 0.905 541 Q HN 0.568 nan 8.270 nan 0.000 0.429 542 E N 0.005 120.228 120.200 0.038 0.000 2.106 542 E HA -0.188 4.162 4.350 0.000 0.000 0.192 542 E C 1.270 177.900 176.600 0.050 0.000 0.984 542 E CA 1.190 57.609 56.400 0.031 0.000 0.806 542 E CB 0.189 29.904 29.700 0.024 0.000 0.750 542 E HN 0.401 nan 8.360 nan 0.000 0.458 543 D N 0.547 121.009 120.400 0.104 0.000 2.117 543 D HA -0.120 4.520 4.640 0.000 0.000 0.198 543 D C 1.844 178.245 176.300 0.169 0.000 0.982 543 D CA 0.892 55.017 54.000 0.209 0.000 0.828 543 D CB -0.082 40.846 40.800 0.214 0.000 0.967 543 D HN 0.155 nan 8.370 nan 0.000 0.464 544 K N 0.735 121.193 120.400 0.096 0.000 2.103 544 K HA -0.072 4.248 4.320 0.000 0.000 0.207 544 K C 2.336 178.977 176.600 0.068 0.000 1.048 544 K CA 1.012 57.343 56.287 0.073 0.000 0.930 544 K CB 0.010 32.540 32.500 0.051 0.000 0.716 544 K HN -0.049 nan 8.250 nan 0.000 0.444 545 S N 1.219 116.950 115.700 0.052 0.000 2.345 545 S HA -0.069 4.401 4.470 0.000 0.000 0.219 545 S C 2.010 176.621 174.600 0.018 0.000 1.031 545 S CA 0.997 59.215 58.200 0.030 0.000 0.984 545 S CB -0.233 62.977 63.200 0.016 0.000 0.874 545 S HN 0.158 nan 8.310 nan 0.000 0.451 546 I N 1.747 122.315 120.570 -0.003 0.000 2.185 546 I HA -0.237 3.933 4.170 0.000 0.000 0.246 546 I C 2.107 178.246 176.117 0.037 0.000 1.088 546 I CA 1.191 62.462 61.300 -0.048 0.000 1.347 546 I CB -0.448 37.402 38.000 -0.250 0.000 1.041 546 I HN 0.216 nan 8.210 nan 0.000 0.415 547 L N -0.178 121.111 121.223 0.110 0.000 2.027 547 L HA -0.186 4.154 4.340 0.000 0.000 0.206 547 L C 2.521 179.431 176.870 0.066 0.000 1.074 547 L CA 1.380 56.289 54.840 0.115 0.000 0.745 547 L CB -0.437 41.692 42.059 0.117 0.000 0.898 547 L HN 0.159 nan 8.230 nan 0.000 0.433 548 I N 0.019 120.621 120.570 0.055 0.000 2.118 548 I HA -0.366 3.804 4.170 0.000 0.000 0.241 548 I C 2.284 178.418 176.117 0.029 0.000 1.070 548 I CA 1.444 62.769 61.300 0.041 0.000 1.327 548 I CB -0.607 37.417 38.000 0.040 0.000 1.034 548 I HN 0.323 nan 8.210 nan 0.000 0.405 549 N N 0.572 119.285 118.700 0.021 0.000 2.258 549 N HA -0.174 4.566 4.740 0.000 0.000 0.187 549 N C 1.903 177.420 175.510 0.012 0.000 1.012 549 N CA 1.895 54.951 53.050 0.011 0.000 0.870 549 N CB -0.208 38.277 38.487 -0.002 0.000 0.977 549 N HN 0.496 nan 8.380 nan 0.000 0.434 550 S N -0.814 114.898 115.700 0.020 0.000 2.527 550 S HA 0.053 4.523 4.470 0.000 0.000 0.222 550 S C 2.038 176.649 174.600 0.018 0.000 0.985 550 S CA 0.160 58.371 58.200 0.019 0.000 0.921 550 S CB -0.010 63.209 63.200 0.031 0.000 0.772 550 S HN -0.019 nan 8.310 nan 0.000 0.529 551 V N 1.214 121.141 119.914 0.022 0.000 2.379 551 V HA 0.032 4.152 4.120 0.000 0.000 0.243 551 V C 2.124 178.231 176.094 0.021 0.000 1.035 551 V CA 0.750 63.063 62.300 0.022 0.000 1.035 551 V CB -0.703 31.137 31.823 0.027 0.000 0.673 551 V HN 0.353 nan 8.190 nan 0.000 0.457 552 R N 0.134 120.646 120.500 0.020 0.000 3.691 552 R HA -0.299 4.041 4.340 0.000 0.000 0.495 552 R C 1.534 177.846 176.300 0.020 0.000 0.244 552 R CA 2.209 58.319 56.100 0.017 0.000 1.515 552 R CB -1.945 28.362 30.300 0.012 0.000 0.879 552 R HN 0.576 nan 8.270 nan 0.000 0.595 553 G N 0.686 109.497 108.800 0.017 0.000 3.518 553 G HA2 0.222 4.182 3.960 0.000 0.000 0.273 553 G HA3 0.222 4.182 3.960 0.000 0.000 0.273 553 G C 0.884 175.797 174.900 0.022 0.000 1.199 553 G CA 0.115 45.226 45.100 0.019 0.000 0.899 553 G HN 0.338 nan 8.290 nan 0.000 0.533 554 K N -0.375 120.040 120.400 0.024 0.000 2.402 554 K HA 0.181 4.501 4.320 0.000 0.000 0.204 554 K C 1.928 178.548 176.600 0.033 0.000 1.056 554 K CA -0.147 56.155 56.287 0.026 0.000 1.069 554 K CB 0.882 33.394 32.500 0.019 0.000 0.888 554 K HN 0.132 nan 8.250 nan 0.000 0.546 555 V N 1.601 121.536 119.914 0.036 0.000 2.324 555 V HA -0.300 3.820 4.120 0.000 0.000 0.250 555 V C 2.088 178.212 176.094 0.051 0.000 1.060 555 V CA 1.820 64.145 62.300 0.042 0.000 1.042 555 V CB -0.357 31.491 31.823 0.042 0.000 0.650 555 V HN 0.324 nan 8.190 nan 0.000 0.450 556 L N -0.148 121.107 121.223 0.053 0.000 2.056 556 L HA -0.077 4.263 4.340 0.000 0.000 0.207 556 L C 2.271 179.179 176.870 0.063 0.000 1.078 556 L CA 1.842 56.718 54.840 0.059 0.000 0.749 556 L CB -0.345 41.752 42.059 0.062 0.000 0.901 556 L HN 0.137 nan 8.230 nan 0.000 0.433 557 V N -0.597 119.352 119.914 0.057 0.000 2.667 557 V HA -0.194 3.926 4.120 0.000 0.000 0.252 557 V C 2.385 178.524 176.094 0.076 0.000 1.065 557 V CA 1.459 63.798 62.300 0.064 0.000 1.083 557 V CB -0.357 31.498 31.823 0.054 0.000 0.692 557 V HN 0.402 nan 8.190 nan 0.000 0.468 558 L N -0.370 120.890 121.223 0.062 0.000 2.127 558 L HA -0.046 4.294 4.340 0.000 0.000 0.203 558 L C 2.536 179.456 176.870 0.084 0.000 1.080 558 L CA 1.042 55.918 54.840 0.059 0.000 0.768 558 L CB -0.414 41.660 42.059 0.026 0.000 0.924 558 L HN 0.294 nan 8.230 nan 0.000 0.444 559 S N -0.243 115.506 115.700 0.080 0.000 2.465 559 S HA -0.224 4.246 4.470 0.000 0.000 0.241 559 S C 1.505 176.190 174.600 0.142 0.000 1.000 559 S CA 1.132 59.391 58.200 0.099 0.000 0.964 559 S CB -0.253 63.000 63.200 0.088 0.000 0.763 559 S HN 0.516 nan 8.310 nan 0.000 0.512 560 Q N -0.290 119.595 119.800 0.141 0.000 2.280 560 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 560 Q C -0.003 176.097 176.000 0.166 0.000 0.890 560 Q CA -0.063 55.849 55.803 0.182 0.000 0.947 560 Q CB 0.220 29.033 28.738 0.124 0.000 1.081 560 Q HN 0.601 nan 8.270 nan 0.000 0.502 561 H N 0.660 119.723 119.070 -0.011 0.000 2.527 561 H HA 0.117 4.673 4.556 0.000 0.000 0.321 561 H C 1.088 176.116 175.328 -0.499 0.000 1.087 561 H CA -0.105 55.855 56.048 -0.146 0.000 1.337 561 H CB 1.038 30.748 29.762 -0.088 0.000 1.440 561 H HN -0.106 nan 8.280 nan 0.000 0.490 562 K N 3.316 123.096 120.400 -1.033 0.000 2.032 562 K HA -0.173 4.147 4.320 0.000 0.000 0.218 562 K C -0.447 175.557 176.600 -0.993 0.000 1.054 562 K CA 1.578 56.929 56.287 -1.559 0.000 0.941 562 K CB 0.009 31.638 32.500 -1.452 0.000 0.720 562 K HN 0.470 nan 8.250 nan 0.000 0.449 563 F N -1.128 118.791 119.950 -0.051 0.000 2.427 563 F HA 0.442 4.969 4.527 0.000 0.000 0.346 563 F C 0.717 176.488 175.800 -0.048 0.000 1.120 563 F CA -0.126 57.818 58.000 -0.094 0.000 1.033 563 F CB 2.074 41.002 39.000 -0.121 0.000 1.126 563 F HN 0.243 nan 8.300 nan 0.000 0.462 564 A N 0.820 123.649 122.820 0.015 0.000 2.746 564 A HA -0.244 4.076 4.320 0.000 0.000 0.198 564 A C 1.845 179.425 177.584 -0.007 0.000 0.849 564 A CA 0.497 52.518 52.037 -0.028 0.000 1.744 564 A CB -1.951 16.994 19.000 -0.092 0.000 1.043 564 A HN 0.844 nan 8.150 nan 0.000 0.614 565 S N 1.491 117.189 115.700 -0.002 0.000 2.387 565 S HA -0.278 4.192 4.470 0.000 0.000 0.230 565 S C 1.554 176.162 174.600 0.013 0.000 1.035 565 S CA 1.893 60.104 58.200 0.018 0.000 1.014 565 S CB -0.810 62.400 63.200 0.017 0.000 0.836 565 S HN 0.668 nan 8.310 nan 0.000 0.466 566 N N 1.643 120.327 118.700 -0.027 0.000 2.149 566 N HA -0.037 4.703 4.740 0.000 0.000 0.188 566 N C 1.766 177.278 175.510 0.004 0.000 1.019 566 N CA 1.421 54.462 53.050 -0.015 0.000 0.857 566 N CB -0.816 37.629 38.487 -0.070 0.000 0.997 566 N HN 0.421 nan 8.380 nan 0.000 0.426 567 V N 0.634 120.542 119.914 -0.009 0.000 2.302 567 V HA -0.115 4.005 4.120 0.000 0.000 0.243 567 V C 2.468 178.581 176.094 0.032 0.000 1.036 567 V CA 0.887 63.190 62.300 0.005 0.000 1.020 567 V CB -0.566 31.248 31.823 -0.014 0.000 0.657 567 V HN 0.014 nan 8.190 nan 0.000 0.453 568 V N 0.106 120.039 119.914 0.031 0.000 2.250 568 V HA -0.375 3.745 4.120 0.000 0.000 0.250 568 V C 2.439 178.564 176.094 0.053 0.000 1.060 568 V CA 2.452 64.777 62.300 0.042 0.000 1.030 568 V CB -0.838 31.012 31.823 0.045 0.000 0.643 568 V HN 0.608 nan 8.190 nan 0.000 0.445 569 E N -0.350 119.886 120.200 0.060 0.000 2.114 569 E HA -0.263 4.087 4.350 0.000 0.000 0.199 569 E C 2.375 179.017 176.600 0.071 0.000 1.008 569 E CA 1.389 57.830 56.400 0.068 0.000 0.810 569 E CB -0.134 29.613 29.700 0.078 0.000 0.739 569 E HN 0.489 nan 8.360 nan 0.000 0.456 570 K N 0.109 120.564 120.400 0.091 0.000 2.116 570 K HA -0.054 4.266 4.320 0.000 0.000 0.203 570 K C 2.303 178.999 176.600 0.160 0.000 1.052 570 K CA 0.552 56.937 56.287 0.163 0.000 0.952 570 K CB -0.459 32.132 32.500 0.153 0.000 0.729 570 K HN 0.242 nan 8.250 nan 0.000 0.446 571 C N 0.800 120.159 119.300 0.098 0.000 2.367 571 C HA -0.140 4.320 4.460 0.000 0.000 0.276 571 C C 2.809 177.837 174.990 0.063 0.000 1.195 571 C CA 0.795 59.861 59.018 0.080 0.000 1.756 571 C CB -0.956 26.817 27.740 0.056 0.000 2.046 571 C HN 0.196 nan 8.230 nan 0.000 0.453 572 V N 0.619 120.559 119.914 0.043 0.000 2.380 572 V HA -0.244 3.876 4.120 0.000 0.000 0.251 572 V C 2.404 178.488 176.094 -0.017 0.000 1.063 572 V CA 2.636 64.946 62.300 0.018 0.000 1.055 572 V CB -1.064 30.772 31.823 0.022 0.000 0.657 572 V HN 0.683 nan 8.190 nan 0.000 0.455 573 T N -1.810 112.717 114.554 -0.045 0.000 2.937 573 T HA -0.059 4.291 4.350 0.000 0.000 0.260 573 T C 1.616 176.130 174.700 -0.310 0.000 1.051 573 T CA 1.035 63.020 62.100 -0.191 0.000 1.141 573 T CB -0.183 68.522 68.868 -0.271 0.000 0.879 573 T HN 0.556 nan 8.240 nan 0.000 0.459 574 H N 0.262 119.327 119.070 -0.009 0.000 2.705 574 H HA 0.551 5.107 4.556 0.000 0.000 0.269 574 H C 1.180 176.504 175.328 -0.008 0.000 0.998 574 H CA -0.184 55.853 56.048 -0.018 0.000 1.193 574 H CB 0.022 29.765 29.762 -0.032 0.000 1.485 574 H HN 0.292 nan 8.280 nan 0.000 0.521 575 A N 2.110 124.976 122.820 0.076 0.000 2.555 575 A HA 0.110 4.430 4.320 0.000 0.000 0.233 575 A C 1.201 178.801 177.584 0.027 0.000 1.060 575 A CA 0.342 52.407 52.037 0.047 0.000 0.759 575 A CB -0.072 18.947 19.000 0.032 0.000 0.995 575 A HN 0.399 nan 8.150 nan 0.000 0.506 576 T N -0.039 114.531 114.554 0.026 0.000 2.748 576 T HA 0.171 4.521 4.350 0.000 0.000 0.304 576 T C 1.299 176.004 174.700 0.009 0.000 1.041 576 T CA 0.462 62.572 62.100 0.016 0.000 1.033 576 T CB 0.397 69.275 68.868 0.016 0.000 0.995 576 T HN 0.752 nan 8.240 nan 0.000 0.536 577 R N 0.792 121.295 120.500 0.005 0.000 2.136 577 R HA -0.146 4.194 4.340 0.000 0.000 0.242 577 R C 2.653 178.956 176.300 0.005 0.000 1.131 577 R CA 2.284 58.385 56.100 0.003 0.000 0.937 577 R CB -1.300 29.001 30.300 0.002 0.000 0.863 577 R HN 0.904 nan 8.270 nan 0.000 0.435 578 G N -0.111 108.693 108.800 0.006 0.000 2.402 578 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 578 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 578 G C 1.097 176.002 174.900 0.009 0.000 1.162 578 G CA 0.899 46.003 45.100 0.007 0.000 0.777 578 G HN 0.471 nan 8.290 nan 0.000 0.539 579 E N -0.036 120.170 120.200 0.011 0.000 2.051 579 E HA -0.143 4.207 4.350 0.000 0.000 0.192 579 E C 2.521 179.130 176.600 0.015 0.000 0.991 579 E CA 0.907 57.316 56.400 0.015 0.000 0.799 579 E CB -0.191 29.520 29.700 0.019 0.000 0.748 579 E HN 0.400 nan 8.360 nan 0.000 0.449 580 R N 1.035 121.543 120.500 0.013 0.000 2.075 580 R HA -0.140 4.200 4.340 0.000 0.000 0.232 580 R C 2.469 178.775 176.300 0.010 0.000 1.126 580 R CA 1.981 58.088 56.100 0.011 0.000 0.963 580 R CB -0.643 29.659 30.300 0.004 0.000 0.858 580 R HN 0.217 nan 8.270 nan 0.000 0.435 581 T N -1.640 112.919 114.554 0.008 0.000 2.881 581 T HA -0.039 4.311 4.350 0.000 0.000 0.270 581 T C 1.857 176.565 174.700 0.013 0.000 1.068 581 T CA 1.474 63.579 62.100 0.009 0.000 1.131 581 T CB -0.366 68.506 68.868 0.007 0.000 0.871 581 T HN 0.467 nan 8.240 nan 0.000 0.479 582 G N 0.428 109.236 108.800 0.013 0.000 2.511 582 G HA2 0.106 4.066 3.960 0.000 0.000 0.217 582 G HA3 0.106 4.066 3.960 0.000 0.000 0.217 582 G C 1.383 176.294 174.900 0.019 0.000 1.133 582 G CA 0.338 45.447 45.100 0.015 0.000 0.792 582 G HN 0.455 nan 8.290 nan 0.000 0.539 583 L N 0.923 122.157 121.223 0.019 0.000 2.131 583 L HA 0.164 4.504 4.340 0.000 0.000 0.206 583 L C 2.621 179.506 176.870 0.025 0.000 1.087 583 L CA 0.738 55.592 54.840 0.023 0.000 0.767 583 L CB -0.332 41.741 42.059 0.023 0.000 0.917 583 L HN 0.068 nan 8.230 nan 0.000 0.441 584 I N -0.371 120.211 120.570 0.021 0.000 2.179 584 I HA -0.269 3.901 4.170 0.000 0.000 0.242 584 I C 2.067 178.202 176.117 0.031 0.000 1.088 584 I CA 1.228 62.541 61.300 0.020 0.000 1.357 584 I CB -1.309 36.699 38.000 0.013 0.000 1.051 584 I HN 0.233 nan 8.210 nan 0.000 0.409 585 D N 0.543 120.961 120.400 0.030 0.000 2.228 585 D HA -0.234 4.406 4.640 0.000 0.000 0.203 585 D C 2.107 178.437 176.300 0.049 0.000 0.988 585 D CA 1.127 55.150 54.000 0.038 0.000 0.864 585 D CB -0.094 40.721 40.800 0.026 0.000 0.928 585 D HN 0.446 nan 8.370 nan 0.000 0.469 586 E N -0.042 120.185 120.200 0.045 0.000 2.106 586 E HA -0.122 4.228 4.350 0.000 0.000 0.192 586 E C 1.820 178.468 176.600 0.079 0.000 0.984 586 E CA 0.857 57.288 56.400 0.052 0.000 0.806 586 E CB 0.110 29.835 29.700 0.042 0.000 0.750 586 E HN 0.064 nan 8.360 nan 0.000 0.458 587 V N 0.529 120.487 119.914 0.074 0.000 2.273 587 V HA -0.137 3.983 4.120 0.000 0.000 0.242 587 V C 1.960 178.136 176.094 0.137 0.000 1.035 587 V CA 0.974 63.322 62.300 0.082 0.000 1.013 587 V CB -0.552 31.292 31.823 0.035 0.000 0.652 587 V HN 0.515 nan 8.190 nan 0.000 0.452 588 C N 0.364 119.738 119.300 0.123 0.000 2.835 588 C HA 0.148 4.608 4.460 0.000 0.000 0.340 588 C C 2.328 177.487 174.990 0.282 0.000 1.387 588 C CA 1.171 60.326 59.018 0.228 0.000 2.196 588 C CB 0.323 28.142 27.740 0.132 0.000 2.473 588 C HN 0.871 nan 8.230 nan 0.000 0.757 589 T N 0.548 115.251 114.554 0.248 0.000 12.655 589 T HA -0.351 3.999 4.350 0.000 0.000 0.417 589 T C 0.376 174.963 174.700 -0.189 0.000 1.457 589 T CA 2.118 64.219 62.100 0.002 0.000 2.398 589 T CB -2.379 66.493 68.868 0.007 0.000 2.819 589 T HN 2.176 nan 8.240 nan 0.000 0.750 590 F N 3.362 123.312 119.950 -0.000 0.000 1.492 590 F HA -0.172 4.355 4.527 0.000 0.000 0.123 590 F C 0.308 176.112 175.800 0.008 0.000 0.261 590 F CA 0.144 58.145 58.000 0.003 0.000 0.419 590 F CB -0.645 38.352 39.000 -0.005 0.000 0.730 590 F HN 0.655 nan 8.300 nan 0.000 0.651 591 N N 0.692 119.454 118.700 0.102 0.000 2.849 591 N HA 0.230 4.970 4.740 0.000 0.000 0.307 591 N C 0.593 176.253 175.510 0.249 0.000 1.370 591 N CA 0.217 53.286 53.050 0.032 0.000 0.790 591 N CB -0.360 38.140 38.487 0.022 0.000 1.117 591 N HN 0.792 nan 8.380 nan 0.000 0.495 592 D N -0.834 119.664 120.400 0.162 0.000 2.120 592 D HA -0.090 4.550 4.640 0.000 0.000 0.202 592 D C 1.170 177.580 176.300 0.183 0.000 0.972 592 D CA 1.032 55.144 54.000 0.186 0.000 0.837 592 D CB -0.460 40.405 40.800 0.108 0.000 0.989 592 D HN 0.354 nan 8.370 nan 0.000 0.469 593 N N 0.308 119.088 118.700 0.132 0.000 2.149 593 N HA -0.127 4.613 4.740 0.000 0.000 0.188 593 N C 1.709 177.294 175.510 0.125 0.000 1.019 593 N CA 1.378 54.493 53.050 0.109 0.000 0.857 593 N CB -0.166 38.367 38.487 0.078 0.000 0.997 593 N HN 0.267 nan 8.380 nan 0.000 0.426 594 A N 1.332 124.251 122.820 0.164 0.000 1.855 594 A HA -0.047 4.273 4.320 0.000 0.000 0.215 594 A C 0.915 178.546 177.584 0.078 0.000 1.191 594 A CA 0.610 52.740 52.037 0.155 0.000 0.613 594 A CB -1.009 18.131 19.000 0.233 0.000 0.829 594 A HN 0.326 nan 8.150 nan 0.000 0.442 595 L N -3.624 117.636 121.223 0.060 0.000 2.514 595 L HA 0.432 4.772 4.340 0.000 0.000 0.280 595 L C 0.587 177.449 176.870 -0.013 0.000 1.223 595 L CA 1.245 55.969 54.840 -0.194 0.000 0.864 595 L CB -0.917 40.955 42.059 -0.312 0.000 1.118 595 L HN 0.656 nan 8.230 nan 0.000 0.494 596 H N -0.672 118.353 119.070 -0.075 0.000 4.720 596 H HA -0.267 4.289 4.556 -0.000 0.000 0.063 596 H C 1.500 176.811 175.328 -0.029 0.000 0.618 596 H CA 1.629 57.649 56.048 -0.046 0.000 0.917 596 H CB -1.475 28.271 29.762 -0.027 0.000 0.416 596 H HN 0.396 nan 8.280 nan 0.000 0.810 597 V N 0.660 120.654 119.914 0.134 0.000 2.278 597 V HA -0.378 3.742 4.120 0.000 0.000 0.251 597 V C 2.505 178.625 176.094 0.044 0.000 1.062 597 V CA 2.749 65.091 62.300 0.071 0.000 1.038 597 V CB -0.599 31.264 31.823 0.067 0.000 0.646 597 V HN 0.404 nan 8.190 nan 0.000 0.447 598 M N -1.285 118.336 119.600 0.036 0.000 2.080 598 M HA -0.172 4.308 4.480 0.000 0.000 0.260 598 M C 1.942 178.240 176.300 -0.003 0.000 1.068 598 M CA 2.074 57.386 55.300 0.020 0.000 1.109 598 M CB -0.369 32.235 32.600 0.006 0.000 1.342 598 M HN 0.177 nan 8.290 nan 0.000 0.405 599 M N -1.221 118.363 119.600 -0.026 0.000 2.388 599 M HA -0.089 4.391 4.480 0.000 0.000 0.265 599 M C 2.081 178.361 176.300 -0.033 0.000 1.088 599 M CA 1.054 56.323 55.300 -0.051 0.000 1.134 599 M CB -0.598 31.943 32.600 -0.098 0.000 1.384 599 M HN 0.338 nan 8.290 nan 0.000 0.447 600 K N 0.374 120.772 120.400 -0.004 0.000 2.076 600 K HA -0.077 4.243 4.320 0.000 0.000 0.204 600 K C 0.649 177.231 176.600 -0.029 0.000 1.051 600 K CA 0.512 56.796 56.287 -0.006 0.000 0.949 600 K CB 0.032 32.544 32.500 0.019 0.000 0.726 600 K HN 0.146 nan 8.250 nan 0.000 0.443 601 D N 1.749 122.136 120.400 -0.020 0.000 2.531 601 D HA -0.106 4.534 4.640 0.000 0.000 0.239 601 D C 0.831 177.076 176.300 -0.092 0.000 1.144 601 D CA 0.276 54.251 54.000 -0.043 0.000 0.869 601 D CB 1.059 41.865 40.800 0.011 0.000 1.160 601 D HN 0.384 nan 8.370 nan 0.000 0.484 602 Q N 3.061 122.732 119.800 -0.214 0.000 2.248 602 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 602 Q C 0.921 176.764 176.000 -0.263 0.000 0.984 602 Q CA 1.636 57.261 55.803 -0.296 0.000 0.875 602 Q CB -0.266 28.180 28.738 -0.486 0.000 0.910 602 Q HN 0.697 nan 8.270 nan 0.000 0.433 603 Y N 0.113 120.444 120.300 0.051 0.000 2.353 603 Y HA 0.311 4.861 4.550 0.000 0.000 0.294 603 Y C 2.677 178.632 175.900 0.091 0.000 1.135 603 Y CA 0.035 58.173 58.100 0.062 0.000 1.176 603 Y CB -0.061 38.396 38.460 -0.006 0.000 1.124 603 Y HN 0.183 nan 8.280 nan 0.000 0.537 604 A N 0.631 123.566 122.820 0.191 0.000 2.067 604 A HA -0.202 4.118 4.320 0.000 0.000 0.219 604 A C 2.019 179.655 177.584 0.087 0.000 1.158 604 A CA 1.532 53.645 52.037 0.127 0.000 0.661 604 A CB -0.818 18.235 19.000 0.088 0.000 0.801 604 A HN 0.558 nan 8.150 nan 0.000 0.452 605 N N -0.952 117.788 118.700 0.066 0.000 2.043 605 N HA -0.220 4.520 4.740 0.000 0.000 0.193 605 N C 1.580 177.072 175.510 -0.029 0.000 1.037 605 N CA 1.840 54.882 53.050 -0.013 0.000 0.851 605 N CB -0.305 38.146 38.487 -0.060 0.000 1.027 605 N HN 0.563 nan 8.380 nan 0.000 0.422 606 Y N 0.778 121.095 120.300 0.028 0.000 2.352 606 Y HA -0.077 4.474 4.550 0.000 0.000 0.292 606 Y C 2.446 178.365 175.900 0.030 0.000 1.136 606 Y CA 0.542 58.661 58.100 0.032 0.000 1.227 606 Y CB -0.050 38.442 38.460 0.053 0.000 0.991 606 Y HN -0.077 nan 8.280 nan 0.000 0.545 607 V N -1.306 118.709 119.914 0.169 0.000 2.307 607 V HA -0.277 3.843 4.120 0.000 0.000 0.245 607 V C 2.154 178.279 176.094 0.051 0.000 1.045 607 V CA 1.673 64.035 62.300 0.103 0.000 1.024 607 V CB -0.780 31.100 31.823 0.095 0.000 0.651 607 V HN 0.200 nan 8.190 nan 0.000 0.449 608 V N -0.470 119.457 119.914 0.021 0.000 2.343 608 V HA -0.300 3.820 4.120 0.000 0.000 0.247 608 V C 2.470 178.549 176.094 -0.025 0.000 1.051 608 V CA 1.915 64.207 62.300 -0.014 0.000 1.036 608 V CB -0.723 31.074 31.823 -0.043 0.000 0.654 608 V HN 0.575 nan 8.190 nan 0.000 0.451 609 Q N -0.585 119.192 119.800 -0.038 0.000 2.226 609 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 609 Q C 2.325 178.322 176.000 -0.005 0.000 0.975 609 Q CA 0.916 56.689 55.803 -0.050 0.000 0.866 609 Q CB -0.079 28.588 28.738 -0.119 0.000 0.915 609 Q HN 0.544 nan 8.270 nan 0.000 0.440 610 K N 0.302 120.719 120.400 0.028 0.000 2.076 610 K HA 0.028 4.348 4.320 0.000 0.000 0.204 610 K C 2.041 178.646 176.600 0.008 0.000 1.051 610 K CA 0.612 56.917 56.287 0.029 0.000 0.949 610 K CB -0.118 32.411 32.500 0.049 0.000 0.726 610 K HN 0.245 nan 8.250 nan 0.000 0.443 611 M N 0.581 120.185 119.600 0.007 0.000 2.082 611 M HA -0.225 4.255 4.480 0.000 0.000 0.258 611 M C 2.244 178.537 176.300 -0.011 0.000 1.069 611 M CA 1.661 56.960 55.300 -0.001 0.000 1.102 611 M CB -0.586 32.014 32.600 0.001 0.000 1.336 611 M HN 0.038 nan 8.290 nan 0.000 0.404 612 I N 0.420 120.980 120.570 -0.018 0.000 2.087 612 I HA -0.379 3.791 4.170 0.000 0.000 0.240 612 I C 1.928 178.034 176.117 -0.018 0.000 1.054 612 I CA 1.598 62.884 61.300 -0.023 0.000 1.311 612 I CB -0.635 37.345 38.000 -0.034 0.000 1.024 612 I HN 0.294 nan 8.210 nan 0.000 0.402 613 D N -0.019 120.372 120.400 -0.015 0.000 2.311 613 D HA -0.107 4.533 4.640 0.000 0.000 0.212 613 D C 1.671 177.961 176.300 -0.017 0.000 0.972 613 D CA 1.147 55.139 54.000 -0.013 0.000 0.887 613 D CB 0.168 40.964 40.800 -0.008 0.000 0.915 613 D HN 0.223 nan 8.370 nan 0.000 0.497 614 V N -0.143 119.761 119.914 -0.018 0.000 3.380 614 V HA 0.056 4.176 4.120 0.000 0.000 0.307 614 V C 0.973 177.057 176.094 -0.016 0.000 1.434 614 V CA 0.084 62.371 62.300 -0.022 0.000 1.075 614 V CB 0.964 32.769 31.823 -0.029 0.000 0.954 614 V HN -0.012 nan 8.190 nan 0.000 0.444 615 S N -0.044 115.648 115.700 -0.013 0.000 2.307 615 S HA 0.599 5.069 4.470 0.000 0.000 0.252 615 S C -0.163 174.432 174.600 -0.009 0.000 1.204 615 S CA -0.387 57.807 58.200 -0.010 0.000 1.018 615 S CB 0.860 64.055 63.200 -0.009 0.000 1.077 615 S HN 0.458 nan 8.310 nan 0.000 0.454 616 E N -0.903 119.292 120.200 -0.007 0.000 2.360 616 E HA 0.140 4.490 4.350 0.000 0.000 0.273 616 E C -2.701 173.896 176.600 -0.004 0.000 1.225 616 E CA -0.887 55.510 56.400 -0.006 0.000 0.923 616 E CB -0.199 29.498 29.700 -0.005 0.000 1.337 616 E HN 0.048 nan 8.360 nan 0.000 0.405 617 P HA -0.290 nan 4.420 nan 0.000 0.222 617 P C 1.079 178.379 177.300 0.001 0.000 1.153 617 P CA 2.624 65.723 63.100 -0.002 0.000 0.817 617 P CB -0.385 31.315 31.700 -0.000 0.000 0.741 618 T N -5.301 109.254 114.554 0.001 0.000 2.976 618 T HA -0.095 4.255 4.350 0.000 0.000 0.257 618 T C 1.814 176.514 174.700 -0.000 0.000 1.051 618 T CA 0.798 62.901 62.100 0.004 0.000 1.141 618 T CB -0.660 68.212 68.868 0.006 0.000 0.881 618 T HN 0.072 nan 8.240 nan 0.000 0.461 619 Q N 1.106 120.903 119.800 -0.005 0.000 2.118 619 Q HA -0.163 4.177 4.340 0.000 0.000 0.211 619 Q C 2.149 178.141 176.000 -0.013 0.000 0.998 619 Q CA 1.751 57.547 55.803 -0.011 0.000 0.872 619 Q CB -0.888 27.843 28.738 -0.011 0.000 0.925 619 Q HN 0.541 nan 8.270 nan 0.000 0.414 620 L N 0.696 121.914 121.223 -0.009 0.000 2.005 620 L HA -0.182 4.158 4.340 0.000 0.000 0.207 620 L C 2.180 179.046 176.870 -0.006 0.000 1.072 620 L CA 2.654 57.488 54.840 -0.009 0.000 0.744 620 L CB -0.945 41.111 42.059 -0.005 0.000 0.895 620 L HN 0.579 nan 8.230 nan 0.000 0.433 621 K N -0.048 120.352 120.400 0.001 0.000 2.360 621 K HA -0.247 4.073 4.320 0.000 0.000 0.201 621 K C 1.925 178.529 176.600 0.006 0.000 1.046 621 K CA 1.662 57.955 56.287 0.010 0.000 0.945 621 K CB -0.106 32.406 32.500 0.021 0.000 0.750 621 K HN 0.219 nan 8.250 nan 0.000 0.464 622 K N 1.106 121.502 120.400 -0.006 0.000 2.099 622 K HA 0.045 4.365 4.320 0.000 0.000 0.203 622 K C 1.800 178.372 176.600 -0.048 0.000 1.047 622 K CA 0.495 56.769 56.287 -0.021 0.000 0.963 622 K CB -0.054 32.436 32.500 -0.016 0.000 0.759 622 K HN 0.089 nan 8.250 nan 0.000 0.451 623 L N 0.959 122.158 121.223 -0.041 0.000 2.395 623 L HA 0.199 4.539 4.340 0.000 0.000 0.218 623 L C 2.137 178.976 176.870 -0.052 0.000 1.130 623 L CA 0.956 55.765 54.840 -0.052 0.000 0.826 623 L CB -0.305 41.727 42.059 -0.044 0.000 0.941 623 L HN 0.334 nan 8.230 nan 0.000 0.451 624 M N -0.788 118.790 119.600 -0.037 0.000 2.700 624 M HA -0.054 4.426 4.480 0.000 0.000 0.249 624 M C 0.386 176.662 176.300 -0.039 0.000 1.082 624 M CA 0.589 55.872 55.300 -0.027 0.000 1.077 624 M CB -0.189 32.405 32.600 -0.009 0.000 1.477 624 M HN 0.273 nan 8.290 nan 0.000 0.529 625 T N -1.253 113.256 114.554 -0.074 0.000 2.833 625 T HA 0.418 4.768 4.350 0.000 0.000 0.297 625 T C -0.827 173.781 174.700 -0.153 0.000 1.015 625 T CA -0.884 61.136 62.100 -0.133 0.000 0.963 625 T CB 1.230 69.959 68.868 -0.232 0.000 0.955 625 T HN 0.065 nan 8.240 nan 0.000 0.449 626 K N 5.943 126.262 120.400 -0.134 0.000 2.347 626 K HA 0.646 4.966 4.320 0.000 0.000 0.262 626 K C 0.145 176.650 176.600 -0.159 0.000 1.052 626 K CA -0.960 55.250 56.287 -0.129 0.000 0.946 626 K CB -0.708 31.742 32.500 -0.083 0.000 1.220 626 K HN 0.836 nan 8.250 nan 0.000 0.450 627 I N 0.000 120.441 120.570 -0.215 0.000 2.984 627 I HA 0.000 4.170 4.170 0.000 0.000 0.288 627 I CA 0.000 61.158 61.300 -0.237 0.000 1.566 627 I CB 0.000 37.933 38.000 -0.111 0.000 1.214 627 I HN 0.000 nan 8.210 nan 0.000 0.494