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 3llk_1_A DATA FIRST_RESID 293 DATA SEQUENCE LADRSKIYMA DLESALHYIL RIEVGRFPVL EGQRLVALKK FVAVLAKYFP DATA SEQUENCE GRPLVQNFLH SVNEWLKRQK RNKIPYSFFK TALDDRKEGA VLAKKVNWIG DATA SEQUENCE cQGSEPHFRG FPcSLWVLFH FLTVQAARQX XXXXXXXXKA KEVLPAIRGY DATA SEQUENCE VHYFFGCRDC ASHFEQMAAA SMHRVGSPNA AVLWLWSSHN RVNARLAGAP DATA SEQUENCE SEDPQFPKVQ WPPRELCSAC HNERLDVPVW DVEATLNFLK AHFSPSNIIL 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 293 L HA 0.000 nan 4.340 nan 0.000 0.249 293 L C 0.000 176.939 176.870 0.115 0.000 1.165 293 L CA 0.000 54.898 54.840 0.097 0.000 0.813 293 L CB 0.000 42.101 42.059 0.069 0.000 0.961 294 A N -0.610 122.293 122.820 0.139 0.000 2.351 294 A HA 0.602 4.933 4.320 0.019 0.000 0.257 294 A C 0.299 178.051 177.584 0.279 0.000 1.087 294 A CA 0.225 52.354 52.037 0.154 0.000 0.798 294 A CB 0.360 19.392 19.000 0.052 0.000 1.033 294 A HN 0.827 nan 8.150 nan 0.000 0.488 295 D N 0.546 121.184 120.400 0.398 0.000 2.374 295 D HA 0.206 4.857 4.640 0.019 0.000 0.240 295 D C 1.078 177.564 176.300 0.309 0.000 1.229 295 D CA -0.101 54.078 54.000 0.299 0.000 0.895 295 D CB 0.447 41.385 40.800 0.230 0.000 1.046 295 D HN 0.423 nan 8.370 nan 0.000 0.498 296 R N 1.158 121.828 120.500 0.284 0.000 2.261 296 R HA -0.120 4.231 4.340 0.019 0.000 0.236 296 R C 1.951 178.460 176.300 0.348 0.000 1.141 296 R CA 1.227 57.517 56.100 0.318 0.000 1.001 296 R CB -0.091 30.385 30.300 0.293 0.000 0.866 296 R HN 0.380 nan 8.270 nan 0.000 0.468 297 S N -1.183 114.678 115.700 0.269 0.000 2.575 297 S HA 0.172 4.654 4.470 0.019 0.000 0.215 297 S C 0.448 175.130 174.600 0.137 0.000 0.966 297 S CA -0.232 58.143 58.200 0.292 0.000 0.911 297 S CB 0.366 63.679 63.200 0.188 0.000 0.780 297 S HN -0.140 nan 8.310 nan 0.000 0.514 298 K N 0.892 121.314 120.400 0.038 0.000 2.245 298 K HA 0.573 4.904 4.320 0.019 0.000 0.234 298 K C -0.662 175.795 176.600 -0.239 0.000 1.021 298 K CA -0.909 55.254 56.287 -0.207 0.000 0.898 298 K CB 0.722 33.017 32.500 -0.342 0.000 1.163 298 K HN 0.111 nan 8.250 nan 0.000 0.459 299 I N 1.603 121.974 120.570 -0.332 0.000 2.465 299 I HA 0.276 4.457 4.170 0.019 0.000 0.291 299 I C -0.804 175.143 176.117 -0.283 0.000 1.014 299 I CA -0.883 60.333 61.300 -0.141 0.000 1.093 299 I CB 0.913 38.925 38.000 0.020 0.000 1.267 299 I HN 0.412 nan 8.210 nan 0.000 0.431 300 Y N 4.886 125.239 120.300 0.090 0.000 2.328 300 Y HA 0.202 4.769 4.550 0.028 0.000 0.337 300 Y C 1.301 177.244 175.900 0.071 0.000 1.008 300 Y CA -0.680 57.467 58.100 0.078 0.000 1.129 300 Y CB 1.674 40.192 38.460 0.098 0.000 1.185 300 Y HN 0.561 nan 8.280 nan 0.000 0.476 301 M N 3.041 122.728 119.600 0.146 0.000 2.202 301 M HA -0.174 4.317 4.480 0.019 0.000 0.262 301 M C 1.978 178.371 176.300 0.155 0.000 1.063 301 M CA 2.006 57.364 55.300 0.098 0.000 1.097 301 M CB -0.386 32.250 32.600 0.060 0.000 1.382 301 M HN 0.834 nan 8.290 nan 0.000 0.413 302 A N -0.254 122.673 122.820 0.179 0.000 1.933 302 A HA -0.192 4.140 4.320 0.019 0.000 0.218 302 A C 1.920 179.610 177.584 0.177 0.000 1.175 302 A CA 2.085 54.200 52.037 0.129 0.000 0.628 302 A CB -0.974 18.081 19.000 0.091 0.000 0.814 302 A HN 0.580 nan 8.150 nan 0.000 0.444 303 D N 0.026 120.598 120.400 0.287 0.000 2.117 303 D HA -0.099 4.552 4.640 0.019 0.000 0.198 303 D C 2.008 178.539 176.300 0.386 0.000 0.982 303 D CA 1.155 55.406 54.000 0.420 0.000 0.828 303 D CB -0.249 40.788 40.800 0.394 0.000 0.967 303 D HN 0.468 nan 8.370 nan 0.000 0.464 304 L N 0.993 122.392 121.223 0.293 0.000 2.027 304 L HA -0.137 4.215 4.340 0.019 0.000 0.206 304 L C 2.384 179.498 176.870 0.407 0.000 1.074 304 L CA 1.127 56.168 54.840 0.335 0.000 0.745 304 L CB -0.390 41.782 42.059 0.188 0.000 0.898 304 L HN -0.039 nan 8.230 nan 0.000 0.433 305 E N -0.356 120.032 120.200 0.313 0.000 2.150 305 E HA -0.146 4.216 4.350 0.019 0.000 0.193 305 E C 2.325 179.012 176.600 0.145 0.000 0.985 305 E CA 1.217 57.728 56.400 0.185 0.000 0.814 305 E CB -0.029 29.731 29.700 0.100 0.000 0.752 305 E HN 0.349 nan 8.360 nan 0.000 0.466 306 S N 0.814 116.600 115.700 0.144 0.000 2.383 306 S HA -0.118 4.363 4.470 0.019 0.000 0.227 306 S C 2.115 176.942 174.600 0.378 0.000 1.026 306 S CA 0.856 59.103 58.200 0.077 0.000 0.981 306 S CB -0.106 62.872 63.200 -0.370 0.000 0.818 306 S HN 0.375 nan 8.310 nan 0.000 0.472 307 A N 1.823 124.950 122.820 0.512 0.000 1.865 307 A HA -0.056 4.275 4.320 0.019 0.000 0.217 307 A C 2.101 179.969 177.584 0.475 0.000 1.191 307 A CA 1.257 53.655 52.037 0.602 0.000 0.623 307 A CB -0.869 18.350 19.000 0.365 0.000 0.826 307 A HN 0.447 nan 8.150 nan 0.000 0.444 308 L N -1.490 119.904 121.223 0.284 0.000 2.012 308 L HA -0.265 4.086 4.340 0.019 0.000 0.210 308 L C 2.703 179.697 176.870 0.207 0.000 1.073 308 L CA 2.058 56.998 54.840 0.166 0.000 0.748 308 L CB -0.834 41.196 42.059 -0.048 0.000 0.891 308 L HN 0.675 nan 8.230 nan 0.000 0.431 309 H N -0.862 118.276 119.070 0.113 0.000 2.319 309 H HA -0.283 4.285 4.556 0.019 0.000 0.299 309 H C 2.168 177.562 175.328 0.110 0.000 1.092 309 H CA 2.129 58.218 56.048 0.068 0.000 1.302 309 H CB -0.371 29.395 29.762 0.007 0.000 1.373 309 H HN 0.284 nan 8.280 nan 0.000 0.497 310 Y N 0.075 120.372 120.300 -0.005 0.000 2.181 310 Y HA -0.159 4.401 4.550 0.017 0.000 0.288 310 Y C 2.399 178.183 175.900 -0.192 0.000 1.146 310 Y CA 1.749 59.746 58.100 -0.171 0.000 1.164 310 Y CB -0.242 38.120 38.460 -0.164 0.000 0.982 310 Y HN 0.242 nan 8.280 nan 0.000 0.515 311 I N -0.514 120.172 120.570 0.193 0.000 2.113 311 I HA -0.367 3.814 4.170 0.019 0.000 0.238 311 I C 2.162 178.362 176.117 0.138 0.000 1.070 311 I CA 1.575 63.013 61.300 0.230 0.000 1.332 311 I CB -0.468 37.698 38.000 0.278 0.000 1.044 311 I HN 0.206 nan 8.210 nan 0.000 0.402 312 L N -0.198 121.108 121.223 0.139 0.000 2.093 312 L HA -0.139 4.213 4.340 0.019 0.000 0.208 312 L C 2.618 179.603 176.870 0.193 0.000 1.085 312 L CA 1.043 56.019 54.840 0.226 0.000 0.755 312 L CB -0.511 41.672 42.059 0.207 0.000 0.904 312 L HN 0.198 nan 8.230 nan 0.000 0.435 313 R N -0.686 119.772 120.500 -0.070 0.000 2.189 313 R HA 0.143 4.494 4.340 0.019 0.000 0.203 313 R C 1.841 178.014 176.300 -0.211 0.000 1.012 313 R CA 0.771 56.802 56.100 -0.114 0.000 1.015 313 R CB 0.172 30.237 30.300 -0.390 0.000 0.938 313 R HN 0.288 nan 8.270 nan 0.000 0.472 314 I N 0.450 120.784 120.570 -0.394 0.000 3.341 314 I HA 0.010 4.191 4.170 0.019 0.000 0.243 314 I C 2.100 178.018 176.117 -0.333 0.000 1.094 314 I CA 0.526 61.515 61.300 -0.518 0.000 1.507 314 I CB -1.133 36.187 38.000 -1.134 0.000 1.441 314 I HN 0.016 nan 8.210 nan 0.000 0.465 315 E N 1.304 121.369 120.200 -0.224 0.000 2.038 315 E HA -0.163 4.199 4.350 0.019 0.000 0.195 315 E C 2.249 178.981 176.600 0.220 0.000 1.000 315 E CA 1.431 57.872 56.400 0.068 0.000 0.803 315 E CB -0.180 29.703 29.700 0.305 0.000 0.750 315 E HN 0.222 nan 8.360 nan 0.000 0.448 316 V N 0.950 120.965 119.914 0.169 0.000 2.626 316 V HA -0.131 4.001 4.120 0.019 0.000 0.252 316 V C 2.242 178.343 176.094 0.011 0.000 1.067 316 V CA 1.722 64.172 62.300 0.249 0.000 1.081 316 V CB -0.683 31.209 31.823 0.116 0.000 0.686 316 V HN 0.352 nan 8.190 nan 0.000 0.468 317 G N -0.328 108.208 108.800 -0.440 0.000 2.848 317 G HA2 -0.108 3.863 3.960 0.019 0.000 0.208 317 G HA3 -0.108 3.863 3.960 0.019 0.000 0.208 317 G C 1.531 176.050 174.900 -0.636 0.000 1.152 317 G CA -0.136 44.233 45.100 -1.219 0.000 0.789 317 G HN 0.324 nan 8.290 nan 0.000 0.531 318 R N -0.260 119.999 120.500 -0.400 0.000 2.236 318 R HA 0.085 4.437 4.340 0.019 0.000 0.208 318 R C -0.327 175.574 176.300 -0.666 0.000 1.036 318 R CA 0.127 55.900 56.100 -0.544 0.000 1.001 318 R CB -0.198 29.682 30.300 -0.700 0.000 0.896 318 R HN 0.395 nan 8.270 nan 0.000 0.464 319 F N 0.974 120.841 119.950 -0.138 0.000 2.361 319 F HA 0.321 4.859 4.527 0.019 0.000 0.364 319 F C -1.371 174.426 175.800 -0.005 0.000 1.117 319 F CA -2.775 55.186 58.000 -0.065 0.000 1.071 319 F CB 1.510 40.482 39.000 -0.046 0.000 1.188 319 F HN -0.210 nan 8.300 nan 0.000 0.464 320 P HA -0.132 nan 4.420 nan 0.000 0.217 320 P C -0.215 177.217 177.300 0.219 0.000 1.148 320 P CA 1.175 64.371 63.100 0.161 0.000 0.828 320 P CB 0.315 32.071 31.700 0.094 0.000 0.783 321 V N -0.319 119.715 119.914 0.199 0.000 2.686 321 V HA 0.260 4.391 4.120 0.019 0.000 0.306 321 V C -0.444 175.726 176.094 0.127 0.000 1.065 321 V CA -0.746 61.651 62.300 0.162 0.000 0.894 321 V CB 2.321 34.201 31.823 0.095 0.000 1.004 321 V HN -0.192 nan 8.190 nan 0.000 0.424 322 L N 5.765 127.054 121.223 0.111 0.000 2.265 322 L HA 0.736 5.088 4.340 0.019 0.000 0.289 322 L C 0.144 176.994 176.870 -0.033 0.000 1.033 322 L CA 0.008 54.861 54.840 0.021 0.000 0.814 322 L CB 0.951 43.049 42.059 0.067 0.000 1.203 322 L HN 0.885 nan 8.230 nan 0.000 0.423 323 E N 2.061 122.191 120.200 -0.117 0.000 2.456 323 E HA 0.685 5.046 4.350 0.019 0.000 0.278 323 E C 0.178 176.666 176.600 -0.188 0.000 1.034 323 E CA -0.562 55.769 56.400 -0.114 0.000 0.846 323 E CB 1.280 30.935 29.700 -0.074 0.000 1.460 323 E HN 0.512 nan 8.360 nan 0.000 0.463 324 G N 0.867 109.577 108.800 -0.151 0.000 2.594 324 G HA2 -0.362 3.610 3.960 0.019 0.000 0.297 324 G HA3 -0.362 3.610 3.960 0.019 0.000 0.297 324 G C 0.688 175.436 174.900 -0.254 0.000 1.273 324 G CA 0.750 45.745 45.100 -0.175 0.000 0.974 324 G HN 0.513 nan 8.290 nan 0.000 0.552 325 Q N -0.032 119.560 119.800 -0.346 0.000 2.291 325 Q HA -0.037 4.315 4.340 0.019 0.000 0.205 325 Q C 2.651 178.116 176.000 -0.892 0.000 0.970 325 Q CA 1.742 57.253 55.803 -0.487 0.000 0.876 325 Q CB -0.291 28.213 28.738 -0.390 0.000 0.935 325 Q HN 0.702 nan 8.270 nan 0.000 0.455 326 R N 0.319 120.181 120.500 -1.063 0.000 2.081 326 R HA -0.135 4.216 4.340 0.019 0.000 0.235 326 R C 2.130 178.193 176.300 -0.395 0.000 1.131 326 R CA 0.969 56.438 56.100 -1.052 0.000 0.960 326 R CB -0.276 29.431 30.300 -0.988 0.000 0.856 326 R HN 0.200 nan 8.270 nan 0.000 0.436 327 L N 0.606 121.665 121.223 -0.272 0.000 2.093 327 L HA -0.079 4.272 4.340 0.019 0.000 0.208 327 L C 2.010 178.843 176.870 -0.061 0.000 1.085 327 L CA 1.450 56.232 54.840 -0.097 0.000 0.755 327 L CB -0.307 41.697 42.059 -0.093 0.000 0.904 327 L HN 0.055 nan 8.230 nan 0.000 0.435 328 V N 0.227 120.073 119.914 -0.113 0.000 2.343 328 V HA -0.286 3.845 4.120 0.019 0.000 0.247 328 V C 2.835 178.940 176.094 0.018 0.000 1.051 328 V CA 1.627 63.896 62.300 -0.052 0.000 1.036 328 V CB -1.487 30.294 31.823 -0.070 0.000 0.654 328 V HN 0.604 nan 8.190 nan 0.000 0.451 329 A N -0.080 122.743 122.820 0.004 0.000 1.902 329 A HA -0.206 4.126 4.320 0.019 0.000 0.217 329 A C 2.171 179.917 177.584 0.271 0.000 1.181 329 A CA 2.130 54.267 52.037 0.167 0.000 0.623 329 A CB -0.586 18.549 19.000 0.224 0.000 0.818 329 A HN 0.457 nan 8.150 nan 0.000 0.443 330 L N -0.102 121.278 121.223 0.262 0.000 2.046 330 L HA -0.129 4.222 4.340 0.019 0.000 0.208 330 L C 2.155 179.123 176.870 0.162 0.000 1.077 330 L CA 2.278 57.228 54.840 0.183 0.000 0.747 330 L CB -0.581 41.506 42.059 0.045 0.000 0.896 330 L HN 0.353 nan 8.230 nan 0.000 0.432 331 K N -0.558 119.906 120.400 0.106 0.000 2.097 331 K HA -0.158 4.173 4.320 0.019 0.000 0.205 331 K C 2.105 178.767 176.600 0.103 0.000 1.050 331 K CA 1.504 57.840 56.287 0.082 0.000 0.938 331 K CB -0.122 32.400 32.500 0.036 0.000 0.718 331 K HN 0.340 nan 8.250 nan 0.000 0.442 332 K N -0.036 120.446 120.400 0.137 0.000 2.103 332 K HA -0.101 4.231 4.320 0.019 0.000 0.204 332 K C 1.941 178.658 176.600 0.195 0.000 1.052 332 K CA 1.029 57.403 56.287 0.145 0.000 0.945 332 K CB -0.125 32.467 32.500 0.153 0.000 0.722 332 K HN 0.037 nan 8.250 nan 0.000 0.443 333 F N 1.222 121.238 119.950 0.110 0.000 2.163 333 F HA -0.155 4.382 4.527 0.018 0.000 0.297 333 F C 1.880 177.730 175.800 0.084 0.000 1.094 333 F CA 0.900 58.969 58.000 0.115 0.000 1.290 333 F CB -0.110 38.991 39.000 0.168 0.000 1.017 333 F HN -0.294 nan 8.300 nan 0.000 0.483 334 V N 0.279 120.260 119.914 0.112 0.000 2.427 334 V HA -0.270 3.862 4.120 0.019 0.000 0.248 334 V C 2.686 178.750 176.094 -0.050 0.000 1.051 334 V CA 1.599 63.901 62.300 0.004 0.000 1.048 334 V CB -1.440 30.431 31.823 0.080 0.000 0.666 334 V HN 0.444 nan 8.190 nan 0.000 0.456 335 A N -0.216 122.598 122.820 -0.010 0.000 1.902 335 A HA -0.161 4.170 4.320 0.019 0.000 0.217 335 A C 2.398 179.954 177.584 -0.047 0.000 1.181 335 A CA 2.061 54.085 52.037 -0.021 0.000 0.623 335 A CB -0.646 18.360 19.000 0.009 0.000 0.818 335 A HN 0.334 nan 8.150 nan 0.000 0.443 336 V N 0.124 120.011 119.914 -0.045 0.000 2.343 336 V HA -0.250 3.881 4.120 0.019 0.000 0.247 336 V C 2.574 178.642 176.094 -0.043 0.000 1.051 336 V CA 1.938 64.238 62.300 -0.000 0.000 1.036 336 V CB -0.730 31.089 31.823 -0.006 0.000 0.654 336 V HN 0.569 nan 8.190 nan 0.000 0.451 337 L N 0.116 121.222 121.223 -0.196 0.000 2.017 337 L HA -0.152 4.199 4.340 0.019 0.000 0.208 337 L C 2.771 179.643 176.870 0.002 0.000 1.073 337 L CA 1.645 56.420 54.840 -0.107 0.000 0.745 337 L CB -0.922 40.997 42.059 -0.233 0.000 0.894 337 L HN 0.350 nan 8.230 nan 0.000 0.432 338 A N -0.067 122.726 122.820 -0.044 0.000 1.986 338 A HA -0.278 4.053 4.320 0.019 0.000 0.220 338 A C 2.406 179.978 177.584 -0.021 0.000 1.171 338 A CA 2.280 54.312 52.037 -0.008 0.000 0.640 338 A CB -0.410 18.582 19.000 -0.013 0.000 0.811 338 A HN 0.401 nan 8.150 nan 0.000 0.451 339 K N -2.729 117.596 120.400 -0.126 0.000 2.202 339 K HA 0.025 4.357 4.320 0.019 0.000 0.201 339 K C 1.184 177.573 176.600 -0.352 0.000 1.051 339 K CA 0.811 56.907 56.287 -0.317 0.000 0.977 339 K CB 0.007 32.149 32.500 -0.598 0.000 0.792 339 K HN 0.474 nan 8.250 nan 0.000 0.469 340 Y N -0.897 119.449 120.300 0.077 0.000 2.442 340 Y HA 0.200 4.761 4.550 0.018 0.000 0.250 340 Y C 0.160 176.133 175.900 0.121 0.000 1.113 340 Y CA -1.025 57.133 58.100 0.096 0.000 1.273 340 Y CB 0.084 38.595 38.460 0.085 0.000 1.138 340 Y HN -0.079 nan 8.280 nan 0.000 0.522 341 F N 5.817 125.829 119.950 0.103 0.000 2.578 341 F HA 0.188 4.726 4.527 0.017 0.000 0.376 341 F C -1.835 173.968 175.800 0.004 0.000 1.085 341 F CA -2.524 55.492 58.000 0.026 0.000 1.260 341 F CB 0.850 39.844 39.000 -0.009 0.000 1.095 341 F HN -0.127 nan 8.300 nan 0.000 0.573 342 P HA 0.136 nan 4.420 nan 0.000 0.225 342 P C -0.045 177.044 177.300 -0.351 0.000 1.768 342 P CA 0.011 62.851 63.100 -0.433 0.000 0.943 342 P CB -0.282 31.050 31.700 -0.614 0.000 1.936 343 G N 1.576 110.413 108.800 0.063 0.000 2.507 343 G HA2 0.348 4.319 3.960 0.019 0.000 0.271 343 G HA3 0.348 4.319 3.960 0.019 0.000 0.271 343 G C 0.025 175.009 174.900 0.139 0.000 1.189 343 G CA -0.615 44.659 45.100 0.290 0.000 0.859 343 G HN 0.181 nan 8.290 nan 0.000 0.542 344 R N 1.541 122.116 120.500 0.126 0.000 2.726 344 R HA 0.192 4.544 4.340 0.019 0.000 0.272 344 R C -0.940 175.405 176.300 0.075 0.000 1.097 344 R CA -0.883 55.260 56.100 0.071 0.000 1.198 344 R CB 0.386 30.718 30.300 0.053 0.000 1.114 344 R HN 0.344 nan 8.270 nan 0.000 0.550 345 P HA -0.251 nan 4.420 nan 0.000 0.216 345 P C 1.025 178.357 177.300 0.053 0.000 1.157 345 P CA 1.688 64.814 63.100 0.043 0.000 0.880 345 P CB 0.064 31.779 31.700 0.025 0.000 0.791 346 L N -0.925 120.324 121.223 0.044 0.000 2.046 346 L HA -0.130 4.221 4.340 0.019 0.000 0.208 346 L C 2.805 179.724 176.870 0.081 0.000 1.077 346 L CA 1.264 56.131 54.840 0.044 0.000 0.747 346 L CB -0.764 41.299 42.059 0.008 0.000 0.896 346 L HN -0.148 nan 8.230 nan 0.000 0.432 347 V N -1.016 118.947 119.914 0.081 0.000 2.379 347 V HA -0.265 3.866 4.120 0.019 0.000 0.245 347 V C 2.356 178.559 176.094 0.182 0.000 1.044 347 V CA 1.417 63.786 62.300 0.116 0.000 1.036 347 V CB -0.352 31.536 31.823 0.108 0.000 0.664 347 V HN 0.390 nan 8.190 nan 0.000 0.453 348 Q N 0.482 120.375 119.800 0.155 0.000 2.119 348 Q HA -0.164 4.187 4.340 0.019 0.000 0.201 348 Q C 2.006 178.081 176.000 0.125 0.000 0.972 348 Q CA 1.978 57.865 55.803 0.141 0.000 0.847 348 Q CB -0.610 28.195 28.738 0.111 0.000 0.903 348 Q HN 0.740 nan 8.270 nan 0.000 0.433 349 N N -0.948 117.823 118.700 0.119 0.000 2.188 349 N HA -0.150 4.602 4.740 0.019 0.000 0.184 349 N C 1.351 176.951 175.510 0.150 0.000 1.018 349 N CA 1.101 54.220 53.050 0.115 0.000 0.858 349 N CB -0.311 38.227 38.487 0.086 0.000 0.989 349 N HN 0.296 nan 8.380 nan 0.000 0.426 350 F N 0.842 120.795 119.950 0.006 0.000 2.102 350 F HA 0.009 4.549 4.527 0.021 0.000 0.298 350 F C 1.733 177.514 175.800 -0.031 0.000 1.105 350 F CA 1.219 59.201 58.000 -0.031 0.000 1.239 350 F CB -0.353 38.610 39.000 -0.061 0.000 0.991 350 F HN 0.049 nan 8.300 nan 0.000 0.474 351 L N -0.413 120.759 121.223 -0.085 0.000 2.083 351 L HA -0.229 4.122 4.340 0.019 0.000 0.209 351 L C 2.548 179.332 176.870 -0.143 0.000 1.083 351 L CA 1.784 56.505 54.840 -0.199 0.000 0.752 351 L CB -1.073 40.958 42.059 -0.047 0.000 0.899 351 L HN 0.274 nan 8.230 nan 0.000 0.433 352 H N -0.913 118.093 119.070 -0.107 0.000 2.389 352 H HA -0.160 4.407 4.556 0.018 0.000 0.299 352 H C 2.498 177.773 175.328 -0.088 0.000 1.081 352 H CA 1.687 57.690 56.048 -0.075 0.000 1.345 352 H CB 0.141 29.880 29.762 -0.038 0.000 1.393 352 H HN 0.156 nan 8.280 nan 0.000 0.520 353 S N -1.072 114.552 115.700 -0.127 0.000 2.383 353 S HA -0.094 4.388 4.470 0.019 0.000 0.227 353 S C 2.165 176.637 174.600 -0.212 0.000 1.026 353 S CA 1.123 59.228 58.200 -0.160 0.000 0.981 353 S CB -0.475 62.664 63.200 -0.101 0.000 0.818 353 S HN 0.300 nan 8.310 nan 0.000 0.472 354 V N 2.452 122.159 119.914 -0.345 0.000 2.379 354 V HA -0.126 4.005 4.120 0.019 0.000 0.245 354 V C 2.402 178.468 176.094 -0.047 0.000 1.044 354 V CA 1.937 64.073 62.300 -0.274 0.000 1.036 354 V CB -0.981 30.548 31.823 -0.490 0.000 0.664 354 V HN 0.629 nan 8.190 nan 0.000 0.453 355 N N 0.001 118.625 118.700 -0.127 0.000 2.069 355 N HA -0.233 4.518 4.740 0.019 0.000 0.191 355 N C 1.856 177.312 175.510 -0.089 0.000 1.031 355 N CA 1.485 54.484 53.050 -0.085 0.000 0.852 355 N CB 0.063 38.470 38.487 -0.133 0.000 1.018 355 N HN 0.405 nan 8.380 nan 0.000 0.423 356 E N 0.136 120.220 120.200 -0.193 0.000 2.106 356 E HA -0.186 4.175 4.350 0.019 0.000 0.192 356 E C 1.464 178.040 176.600 -0.040 0.000 0.984 356 E CA 0.628 56.930 56.400 -0.163 0.000 0.806 356 E CB -0.560 28.982 29.700 -0.262 0.000 0.750 356 E HN 0.576 nan 8.360 nan 0.000 0.458 357 W N 1.515 122.722 121.300 -0.156 0.000 2.358 357 W HA -0.139 4.533 4.660 0.020 0.000 0.303 357 W C 1.962 178.444 176.519 -0.062 0.000 1.208 357 W CA 1.326 58.601 57.345 -0.115 0.000 1.274 357 W CB -0.380 28.987 29.460 -0.156 0.000 1.138 357 W HN -0.013 nan 8.180 nan 0.000 0.515 358 L N 0.640 121.934 121.223 0.118 0.000 2.017 358 L HA -0.236 4.115 4.340 0.019 0.000 0.208 358 L C 2.497 179.272 176.870 -0.159 0.000 1.073 358 L CA 1.769 56.592 54.840 -0.028 0.000 0.745 358 L CB -0.852 41.291 42.059 0.141 0.000 0.894 358 L HN -0.092 nan 8.230 nan 0.000 0.432 359 K N -0.349 119.987 120.400 -0.106 0.000 2.152 359 K HA -0.169 4.162 4.320 0.019 0.000 0.206 359 K C 2.207 178.721 176.600 -0.143 0.000 1.048 359 K CA 1.192 57.416 56.287 -0.104 0.000 0.933 359 K CB -0.075 32.378 32.500 -0.080 0.000 0.721 359 K HN 0.246 nan 8.250 nan 0.000 0.447 360 R N 0.433 120.809 120.500 -0.206 0.000 2.153 360 R HA -0.000 4.351 4.340 0.019 0.000 0.218 360 R C 0.176 176.322 176.300 -0.256 0.000 1.072 360 R CA 0.438 56.410 56.100 -0.213 0.000 0.990 360 R CB 0.178 30.345 30.300 -0.220 0.000 0.889 360 R HN 0.114 nan 8.270 nan 0.000 0.452 361 Q N 1.622 121.192 119.800 -0.383 0.000 2.283 361 Q HA -0.028 4.324 4.340 0.019 0.000 0.269 361 Q C 0.360 176.254 176.000 -0.176 0.000 1.187 361 Q CA 0.706 56.316 55.803 -0.321 0.000 0.922 361 Q CB 0.655 29.135 28.738 -0.430 0.000 1.323 361 Q HN 0.212 nan 8.270 nan 0.000 0.432 362 K N 1.764 122.089 120.400 -0.125 0.000 2.155 362 K HA -0.018 4.313 4.320 0.019 0.000 0.203 362 K C 0.538 177.096 176.600 -0.071 0.000 1.052 362 K CA 0.398 56.634 56.287 -0.086 0.000 0.948 362 K CB 0.218 32.677 32.500 -0.068 0.000 0.728 362 K HN 0.431 nan 8.250 nan 0.000 0.448 363 R N 1.119 121.577 120.500 -0.069 0.000 2.919 363 R HA -0.073 4.279 4.340 0.019 0.000 0.271 363 R C 1.124 177.394 176.300 -0.050 0.000 0.995 363 R CA 0.213 56.280 56.100 -0.054 0.000 1.158 363 R CB 0.113 30.384 30.300 -0.049 0.000 1.071 363 R HN 0.156 nan 8.270 nan 0.000 0.476 364 N N 0.525 119.199 118.700 -0.042 0.000 2.356 364 N HA -0.014 4.737 4.740 0.019 0.000 0.178 364 N C -0.714 174.774 175.510 -0.037 0.000 1.075 364 N CA 0.650 53.674 53.050 -0.044 0.000 0.889 364 N CB 0.606 39.067 38.487 -0.043 0.000 0.999 364 N HN 0.334 nan 8.380 nan 0.000 0.464 365 K N 0.677 121.063 120.400 -0.022 0.000 2.345 365 K HA 0.494 4.826 4.320 0.019 0.000 0.255 365 K C -0.857 175.766 176.600 0.037 0.000 0.934 365 K CA -0.385 55.901 56.287 -0.001 0.000 0.801 365 K CB 2.691 35.188 32.500 -0.005 0.000 1.137 365 K HN -0.041 nan 8.250 nan 0.000 0.424 366 I N 4.275 124.897 120.570 0.087 0.000 2.439 366 I HA 0.263 4.444 4.170 0.019 0.000 0.283 366 I C -2.448 173.814 176.117 0.242 0.000 1.023 366 I CA -2.536 58.886 61.300 0.204 0.000 1.100 366 I CB 1.952 40.097 38.000 0.242 0.000 1.238 366 I HN 0.246 nan 8.210 nan 0.000 0.445 367 P HA -0.037 nan 4.420 nan 0.000 0.268 367 P C 0.210 177.713 177.300 0.340 0.000 1.204 367 P CA 0.056 63.306 63.100 0.251 0.000 0.768 367 P CB 0.522 32.334 31.700 0.185 0.000 0.842 368 Y N 3.432 123.870 120.300 0.229 0.000 2.207 368 Y HA -0.278 4.283 4.550 0.018 0.000 0.287 368 Y C 2.256 178.318 175.900 0.270 0.000 1.156 368 Y CA 2.458 60.715 58.100 0.261 0.000 1.182 368 Y CB -0.747 37.837 38.460 0.207 0.000 0.979 368 Y HN 0.385 nan 8.280 nan 0.000 0.521 369 S N -0.530 115.269 115.700 0.164 0.000 2.383 369 S HA -0.270 4.211 4.470 0.019 0.000 0.229 369 S C 1.959 176.608 174.600 0.081 0.000 1.030 369 S CA 1.317 59.563 58.200 0.077 0.000 1.002 369 S CB -1.380 61.901 63.200 0.136 0.000 0.829 369 S HN 0.469 nan 8.310 nan 0.000 0.467 370 F N 1.633 121.595 119.950 0.020 0.000 2.186 370 F HA 0.153 4.691 4.527 0.019 0.000 0.299 370 F C 1.837 177.640 175.800 0.004 0.000 1.090 370 F CA 0.073 58.119 58.000 0.076 0.000 1.307 370 F CB -0.724 38.401 39.000 0.209 0.000 1.019 370 F HN 0.263 nan 8.300 nan 0.000 0.489 371 F N 1.242 121.068 119.950 -0.206 0.000 2.206 371 F HA -0.077 4.461 4.527 0.018 0.000 0.298 371 F C 2.465 177.876 175.800 -0.647 0.000 1.090 371 F CA 1.841 59.543 58.000 -0.496 0.000 1.323 371 F CB -0.650 38.193 39.000 -0.260 0.000 1.028 371 F HN -0.044 nan 8.300 nan 0.000 0.492 372 K N -0.505 119.521 120.400 -0.624 0.000 2.097 372 K HA -0.151 4.181 4.320 0.019 0.000 0.206 372 K C 1.854 178.186 176.600 -0.446 0.000 1.049 372 K CA 1.908 57.857 56.287 -0.563 0.000 0.933 372 K CB -0.356 31.906 32.500 -0.398 0.000 0.717 372 K HN 0.224 nan 8.250 nan 0.000 0.442 373 T N 0.648 114.971 114.554 -0.385 0.000 2.788 373 T HA -0.087 4.275 4.350 0.019 0.000 0.268 373 T C 1.830 176.235 174.700 -0.492 0.000 1.044 373 T CA 1.233 63.139 62.100 -0.322 0.000 1.139 373 T CB -0.228 68.531 68.868 -0.182 0.000 0.867 373 T HN 0.426 nan 8.240 nan 0.000 0.454 374 A N 1.123 123.443 122.820 -0.833 0.000 1.930 374 A HA 0.063 4.394 4.320 0.019 0.000 0.217 374 A C 2.272 179.383 177.584 -0.787 0.000 1.175 374 A CA 1.032 52.412 52.037 -1.095 0.000 0.627 374 A CB -0.706 17.006 19.000 -2.148 0.000 0.815 374 A HN 0.468 nan 8.150 nan 0.000 0.443 375 L N -0.504 120.269 121.223 -0.751 0.000 2.027 375 L HA -0.167 4.184 4.340 0.019 0.000 0.206 375 L C 2.096 178.831 176.870 -0.225 0.000 1.074 375 L CA 1.412 55.986 54.840 -0.444 0.000 0.745 375 L CB -0.755 41.036 42.059 -0.447 0.000 0.898 375 L HN 0.286 nan 8.230 nan 0.000 0.433 376 D N 0.134 120.381 120.400 -0.254 0.000 2.117 376 D HA -0.185 4.466 4.640 0.019 0.000 0.197 376 D C 1.760 177.974 176.300 -0.142 0.000 0.987 376 D CA 1.246 55.148 54.000 -0.163 0.000 0.829 376 D CB -0.317 40.393 40.800 -0.150 0.000 0.961 376 D HN 0.264 nan 8.370 nan 0.000 0.460 377 D N 0.320 120.605 120.400 -0.191 0.000 2.178 377 D HA -0.086 4.565 4.640 0.019 0.000 0.201 377 D C 1.480 177.715 176.300 -0.109 0.000 0.980 377 D CA 0.656 54.565 54.000 -0.152 0.000 0.842 377 D CB -0.096 40.587 40.800 -0.196 0.000 0.948 377 D HN 0.202 nan 8.370 nan 0.000 0.472 378 R N 0.452 120.890 120.500 -0.104 0.000 2.356 378 R HA 0.152 4.503 4.340 0.019 0.000 0.234 378 R C 0.034 176.385 176.300 0.086 0.000 0.929 378 R CA -0.109 55.998 56.100 0.012 0.000 1.084 378 R CB 0.175 30.474 30.300 -0.001 0.000 1.105 378 R HN 0.033 nan 8.270 nan 0.000 0.515 379 K N 0.901 121.292 120.400 -0.016 0.000 3.156 379 K HA -0.244 4.087 4.320 0.019 0.000 0.266 379 K C 0.719 177.220 176.600 -0.164 0.000 0.966 379 K CA 1.081 57.327 56.287 -0.069 0.000 0.719 379 K CB -0.885 31.578 32.500 -0.062 0.000 1.333 379 K HN 0.390 nan 8.250 nan 0.000 0.468 380 E N 0.006 120.095 120.200 -0.185 0.000 2.209 380 E HA -0.164 4.197 4.350 0.019 0.000 0.196 380 E C 1.903 178.296 176.600 -0.345 0.000 0.993 380 E CA 1.762 57.851 56.400 -0.520 0.000 0.819 380 E CB -0.317 29.213 29.700 -0.283 0.000 0.745 380 E HN 0.418 nan 8.360 nan 0.000 0.477 381 G N 0.449 109.138 108.800 -0.186 0.000 2.408 381 G HA2 -0.159 3.812 3.960 0.019 0.000 0.217 381 G HA3 -0.159 3.812 3.960 0.019 0.000 0.217 381 G C 1.737 176.528 174.900 -0.181 0.000 1.150 381 G CA 0.979 45.987 45.100 -0.154 0.000 0.776 381 G HN 0.507 nan 8.290 nan 0.000 0.542 382 A N 0.058 122.778 122.820 -0.167 0.000 1.897 382 A HA 0.194 4.525 4.320 0.019 0.000 0.215 382 A C 2.576 180.056 177.584 -0.173 0.000 1.181 382 A CA 1.583 53.534 52.037 -0.143 0.000 0.620 382 A CB -0.514 18.422 19.000 -0.107 0.000 0.821 382 A HN 0.215 nan 8.150 nan 0.000 0.443 383 V N -0.106 119.663 119.914 -0.242 0.000 2.358 383 V HA -0.190 3.941 4.120 0.019 0.000 0.246 383 V C 2.319 178.246 176.094 -0.279 0.000 1.047 383 V CA 1.902 64.037 62.300 -0.276 0.000 1.035 383 V CB -0.682 30.878 31.823 -0.439 0.000 0.658 383 V HN 0.493 nan 8.190 nan 0.000 0.452 384 L N -1.423 119.596 121.223 -0.340 0.000 2.737 384 L HA 0.656 5.007 4.340 0.019 0.000 0.182 384 L C 0.571 177.290 176.870 -0.252 0.000 1.361 384 L CA 0.757 55.438 54.840 -0.265 0.000 0.955 384 L CB -0.119 41.787 42.059 -0.255 0.000 1.267 384 L HN 0.325 nan 8.230 nan 0.000 0.572 385 A N -1.648 120.965 122.820 -0.345 0.000 2.549 385 A HA 0.342 4.674 4.320 0.019 0.000 0.291 385 A C -0.466 176.781 177.584 -0.562 0.000 1.034 385 A CA -0.628 51.182 52.037 -0.378 0.000 0.655 385 A CB 0.760 19.553 19.000 -0.345 0.000 1.299 385 A HN 0.066 nan 8.150 nan 0.000 0.427 386 K N 0.139 120.317 120.400 -0.370 0.000 2.098 386 K HA 0.114 4.445 4.320 0.019 0.000 0.203 386 K C 0.133 176.577 176.600 -0.260 0.000 1.051 386 K CA 1.227 57.356 56.287 -0.263 0.000 0.957 386 K CB -0.068 32.355 32.500 -0.128 0.000 0.738 386 K HN 0.633 nan 8.250 nan 0.000 0.447 387 K N 1.218 121.459 120.400 -0.265 0.000 2.328 387 K HA 0.313 4.644 4.320 0.019 0.000 0.246 387 K C -0.117 176.332 176.600 -0.252 0.000 0.955 387 K CA -0.804 55.384 56.287 -0.165 0.000 0.817 387 K CB 2.639 35.078 32.500 -0.103 0.000 1.208 387 K HN -0.177 nan 8.250 nan 0.000 0.432 388 V N -0.527 119.265 119.914 -0.203 0.000 2.963 388 V HA 0.244 4.376 4.120 0.019 0.000 0.306 388 V C -0.299 175.441 176.094 -0.590 0.000 1.077 388 V CA -0.320 61.700 62.300 -0.466 0.000 1.124 388 V CB 0.657 32.119 31.823 -0.603 0.000 0.987 388 V HN 0.905 nan 8.190 nan 0.000 0.487 389 N N 3.207 121.467 118.700 -0.732 0.000 2.581 389 N HA 0.375 5.126 4.740 0.019 0.000 0.279 389 N C -1.352 173.923 175.510 -0.391 0.000 1.124 389 N CA -0.559 52.214 53.050 -0.462 0.000 0.833 389 N CB 0.843 39.188 38.487 -0.237 0.000 1.338 389 N HN 0.852 nan 8.380 nan 0.000 0.533 390 W N 4.277 125.589 121.300 0.019 0.000 2.365 390 W HA 0.510 5.179 4.660 0.014 0.000 0.316 390 W C 1.030 177.520 176.519 -0.048 0.000 1.164 390 W CA -0.728 56.620 57.345 0.004 0.000 1.204 390 W CB 1.160 30.622 29.460 0.002 0.000 1.213 390 W HN 0.352 nan 8.180 nan 0.000 0.539 391 I N 1.434 122.103 120.570 0.165 0.000 3.674 391 I HA 0.122 4.303 4.170 0.019 0.000 0.248 391 I C 2.186 178.231 176.117 -0.120 0.000 1.134 391 I CA 0.287 61.519 61.300 -0.114 0.000 1.519 391 I CB -0.434 37.303 38.000 -0.438 0.000 1.598 391 I HN 0.712 nan 8.210 nan 0.000 0.442 392 G N -0.306 108.497 108.800 0.004 0.000 2.813 392 G HA2 -0.086 3.886 3.960 0.019 0.000 0.209 392 G HA3 -0.086 3.886 3.960 0.019 0.000 0.209 392 G C 0.987 175.895 174.900 0.013 0.000 1.150 392 G CA 0.369 45.553 45.100 0.140 0.000 0.785 392 G HN 0.420 nan 8.290 nan 0.000 0.535 393 c N 0.315 118.921 118.600 0.011 0.000 2.994 393 c HA 0.337 4.918 4.570 0.019 0.000 0.284 393 c C 0.636 174.602 174.090 -0.205 0.000 1.404 393 c CA -1.034 55.197 56.329 -0.164 0.000 1.775 393 c CB -0.775 41.605 42.510 -0.217 0.000 2.458 393 c HN 0.436 nan 8.230 nan 0.000 0.593 394 Q N 1.524 121.284 119.800 -0.066 0.000 2.281 394 Q HA 0.443 4.794 4.340 0.019 0.000 0.267 394 Q C 0.468 176.437 176.000 -0.052 0.000 1.053 394 Q CA 0.478 56.304 55.803 0.038 0.000 0.905 394 Q CB 0.481 29.282 28.738 0.105 0.000 1.195 394 Q HN 0.562 nan 8.270 nan 0.000 0.398 395 G N 2.092 110.899 108.800 0.012 0.000 2.503 395 G HA2 0.257 4.228 3.960 0.019 0.000 0.257 395 G HA3 0.257 4.228 3.960 0.019 0.000 0.257 395 G C 0.673 175.704 174.900 0.220 0.000 1.214 395 G CA -0.073 45.087 45.100 0.100 0.000 0.839 395 G HN 0.858 nan 8.290 nan 0.000 0.559 396 S N -0.110 115.789 115.700 0.330 0.000 2.507 396 S HA 0.039 4.521 4.470 0.019 0.000 0.235 396 S C 0.600 175.331 174.600 0.219 0.000 0.988 396 S CA 0.767 59.134 58.200 0.280 0.000 0.944 396 S CB -0.019 63.332 63.200 0.251 0.000 0.762 396 S HN 0.651 nan 8.310 nan 0.000 0.526 397 E N 0.226 120.543 120.200 0.196 0.000 2.356 397 E HA 0.295 4.656 4.350 0.019 0.000 0.275 397 E C -2.517 173.978 176.600 -0.174 0.000 0.904 397 E CA -2.454 53.910 56.400 -0.060 0.000 0.757 397 E CB 2.015 31.504 29.700 -0.352 0.000 1.232 397 E HN -0.129 nan 8.360 nan 0.000 0.442 398 P HA -0.260 nan 4.420 nan 0.000 0.218 398 P C 0.924 178.208 177.300 -0.027 0.000 1.154 398 P CA 1.490 64.599 63.100 0.014 0.000 0.872 398 P CB -0.019 31.730 31.700 0.081 0.000 0.790 399 H N -2.913 116.084 119.070 -0.122 0.000 2.555 399 H HA 0.105 4.673 4.556 0.019 0.000 0.269 399 H C 0.509 175.778 175.328 -0.097 0.000 0.988 399 H CA -0.026 55.933 56.048 -0.149 0.000 1.178 399 H CB -0.951 28.661 29.762 -0.250 0.000 1.373 399 H HN 0.173 nan 8.280 nan 0.000 0.588 400 F N 2.010 121.802 119.950 -0.264 0.000 2.379 400 F HA 0.286 4.822 4.527 0.015 0.000 0.332 400 F C 1.189 176.916 175.800 -0.121 0.000 1.096 400 F CA -0.990 56.925 58.000 -0.141 0.000 1.105 400 F CB 1.076 39.986 39.000 -0.150 0.000 1.189 400 F HN -0.022 nan 8.300 nan 0.000 0.515 401 R N 1.248 121.816 120.500 0.113 0.000 3.853 401 R HA -0.253 4.098 4.340 0.019 0.000 0.440 401 R C 0.922 177.068 176.300 -0.256 0.000 0.241 401 R CA 0.878 56.920 56.100 -0.097 0.000 1.395 401 R CB -1.891 28.292 30.300 -0.195 0.000 0.984 401 R HN 1.181 nan 8.270 nan 0.000 0.570 402 G N -0.516 107.953 108.800 -0.550 0.000 2.509 402 G HA2 -0.397 3.574 3.960 0.019 0.000 0.259 402 G HA3 -0.397 3.574 3.960 0.019 0.000 0.259 402 G C 0.331 174.438 174.900 -1.321 0.000 1.169 402 G CA 0.991 45.403 45.100 -1.147 0.000 0.953 402 G HN 0.689 nan 8.290 nan 0.000 0.563 403 F N 3.362 122.631 119.950 -1.134 0.000 2.087 403 F HA -0.018 4.519 4.527 0.016 0.000 0.299 403 F C 0.551 176.062 175.800 -0.483 0.000 1.100 403 F CA 3.118 60.630 58.000 -0.815 0.000 1.226 403 F CB -1.295 37.250 39.000 -0.758 0.000 0.983 403 F HN 0.292 nan 8.300 nan 0.000 0.479 404 P HA -0.225 nan 4.420 nan 0.000 0.216 404 P C 2.215 179.277 177.300 -0.397 0.000 1.153 404 P CA 2.100 64.969 63.100 -0.384 0.000 0.858 404 P CB -0.415 31.271 31.700 -0.024 0.000 0.789 405 c N -0.289 118.123 118.600 -0.314 0.000 2.453 405 c HA -0.116 4.465 4.570 0.019 0.000 0.277 405 c C 3.032 176.993 174.090 -0.216 0.000 1.262 405 c CA 1.761 57.989 56.329 -0.169 0.000 1.718 405 c CB -1.742 40.622 42.510 -0.242 0.000 2.031 405 c HN 0.320 nan 8.230 nan 0.000 0.480 406 S N 0.500 115.950 115.700 -0.417 0.000 2.419 406 S HA -0.155 4.326 4.470 0.019 0.000 0.233 406 S C 1.779 176.166 174.600 -0.355 0.000 1.016 406 S CA 1.559 59.611 58.200 -0.247 0.000 0.974 406 S CB -0.722 62.417 63.200 -0.102 0.000 0.786 406 S HN 0.575 nan 8.310 nan 0.000 0.492 407 L N 0.366 121.128 121.223 -0.769 0.000 2.072 407 L HA 0.270 4.621 4.340 0.019 0.000 0.205 407 L C 2.195 178.443 176.870 -1.036 0.000 1.079 407 L CA 1.398 55.560 54.840 -1.130 0.000 0.752 407 L CB -0.973 40.101 42.059 -1.641 0.000 0.906 407 L HN 0.412 nan 8.230 nan 0.000 0.436 408 W N -1.101 119.795 121.300 -0.673 0.000 2.335 408 W HA -0.227 4.443 4.660 0.017 0.000 0.311 408 W C 2.472 178.924 176.519 -0.111 0.000 1.213 408 W CA 1.393 58.499 57.345 -0.397 0.000 1.274 408 W CB -0.390 28.931 29.460 -0.231 0.000 1.148 408 W HN -0.084 nan 8.180 nan 0.000 0.498 409 V N 0.424 120.487 119.914 0.248 0.000 2.287 409 V HA -0.340 3.792 4.120 0.019 0.000 0.248 409 V C 2.054 178.303 176.094 0.259 0.000 1.053 409 V CA 1.817 64.329 62.300 0.352 0.000 1.027 409 V CB -1.349 30.671 31.823 0.329 0.000 0.646 409 V HN 0.180 nan 8.190 nan 0.000 0.447 410 L N -0.437 120.846 121.223 0.099 0.000 2.012 410 L HA -0.153 4.198 4.340 0.019 0.000 0.210 410 L C 2.267 179.280 176.870 0.239 0.000 1.073 410 L CA 2.137 57.062 54.840 0.142 0.000 0.748 410 L CB -0.893 41.198 42.059 0.055 0.000 0.891 410 L HN 0.204 nan 8.230 nan 0.000 0.431 411 F N 0.042 119.997 119.950 0.008 0.000 2.069 411 F HA -0.226 4.314 4.527 0.021 0.000 0.298 411 F C 2.857 178.602 175.800 -0.092 0.000 1.113 411 F CA 1.626 59.595 58.000 -0.051 0.000 1.214 411 F CB -1.557 37.327 39.000 -0.193 0.000 0.978 411 F HN 0.298 nan 8.300 nan 0.000 0.474 412 H N -1.664 117.460 119.070 0.091 0.000 2.352 412 H HA -0.194 4.373 4.556 0.018 0.000 0.299 412 H C 2.345 177.402 175.328 -0.452 0.000 1.097 412 H CA 1.719 57.550 56.048 -0.361 0.000 1.311 412 H CB -1.000 28.102 29.762 -1.100 0.000 1.377 412 H HN 0.177 nan 8.280 nan 0.000 0.504 413 F N 1.210 121.003 119.950 -0.260 0.000 2.134 413 F HA -0.156 4.382 4.527 0.019 0.000 0.299 413 F C 2.494 178.283 175.800 -0.019 0.000 1.097 413 F CA 0.811 58.771 58.000 -0.066 0.000 1.264 413 F CB -0.514 38.515 39.000 0.048 0.000 1.001 413 F HN -0.018 nan 8.300 nan 0.000 0.479 414 L N -0.581 120.803 121.223 0.269 0.000 2.046 414 L HA -0.248 4.103 4.340 0.019 0.000 0.208 414 L C 2.580 179.439 176.870 -0.018 0.000 1.077 414 L CA 1.898 56.836 54.840 0.164 0.000 0.747 414 L CB -1.371 40.793 42.059 0.176 0.000 0.896 414 L HN 0.273 nan 8.230 nan 0.000 0.432 415 T N -3.209 111.342 114.554 -0.006 0.000 2.746 415 T HA -0.125 4.236 4.350 0.019 0.000 0.267 415 T C 1.802 176.451 174.700 -0.084 0.000 1.039 415 T CA 1.247 63.319 62.100 -0.047 0.000 1.142 415 T CB -0.721 68.172 68.868 0.042 0.000 0.866 415 T HN 0.089 nan 8.240 nan 0.000 0.444 416 V N 1.686 121.553 119.914 -0.079 0.000 2.358 416 V HA -0.133 3.998 4.120 0.019 0.000 0.246 416 V C 3.121 179.160 176.094 -0.092 0.000 1.047 416 V CA 1.563 63.809 62.300 -0.090 0.000 1.035 416 V CB -0.713 31.032 31.823 -0.130 0.000 0.658 416 V HN 0.452 nan 8.190 nan 0.000 0.452 417 Q N 0.048 119.814 119.800 -0.056 0.000 2.096 417 Q HA -0.198 4.153 4.340 0.019 0.000 0.204 417 Q C 2.401 178.321 176.000 -0.133 0.000 0.982 417 Q CA 2.004 57.820 55.803 0.022 0.000 0.850 417 Q CB -0.560 28.303 28.738 0.208 0.000 0.901 417 Q HN 0.659 nan 8.270 nan 0.000 0.422 418 A N 0.459 123.005 122.820 -0.456 0.000 2.067 418 A HA 0.054 4.385 4.320 0.019 0.000 0.219 418 A C 2.101 179.568 177.584 -0.194 0.000 1.158 418 A CA 1.410 53.081 52.037 -0.609 0.000 0.661 418 A CB -0.236 18.321 19.000 -0.737 0.000 0.801 418 A HN 0.335 nan 8.150 nan 0.000 0.452 419 A N -0.923 121.825 122.820 -0.120 0.000 2.147 419 A HA 0.175 4.506 4.320 0.019 0.000 0.211 419 A C 1.636 179.207 177.584 -0.021 0.000 1.160 419 A CA 0.050 52.057 52.037 -0.051 0.000 0.781 419 A CB -0.101 18.876 19.000 -0.038 0.000 0.842 419 A HN 0.370 nan 8.150 nan 0.000 0.475 420 R N 0.388 120.880 120.500 -0.013 0.000 4.031 420 R HA 0.230 4.581 4.340 0.019 0.000 0.269 420 R C 0.162 176.486 176.300 0.041 0.000 1.668 420 R CA 0.012 56.118 56.100 0.011 0.000 1.432 420 R CB -0.169 30.139 30.300 0.014 0.000 1.374 420 R HN 0.670 nan 8.270 nan 0.000 0.681 432 A N 1.710 124.662 122.820 0.221 0.000 1.927 432 A HA 0.000 4.331 4.320 0.019 0.000 0.220 432 A C 2.573 180.185 177.584 0.046 0.000 1.185 432 A CA 3.841 55.955 52.037 0.127 0.000 0.639 432 A CB -1.159 17.884 19.000 0.073 0.000 0.820 432 A HN 1.449 nan 8.150 nan 0.000 0.451 433 K N 0.103 120.534 120.400 0.052 0.000 2.515 433 K HA -0.037 4.294 4.320 0.019 0.000 0.196 433 K C 1.393 178.012 176.600 0.033 0.000 1.038 433 K CA 1.570 57.873 56.287 0.027 0.000 0.967 433 K CB -0.714 31.801 32.500 0.026 0.000 0.780 433 K HN 0.801 nan 8.250 nan 0.000 0.483 434 E N -0.227 120.012 120.200 0.066 0.000 2.474 434 E HA 0.054 4.416 4.350 0.019 0.000 0.195 434 E C 1.531 178.180 176.600 0.082 0.000 1.039 434 E CA 0.169 56.613 56.400 0.074 0.000 0.881 434 E CB 0.322 30.077 29.700 0.093 0.000 0.970 434 E HN 0.281 nan 8.360 nan 0.000 0.486 435 V N 1.001 120.952 119.914 0.062 0.000 2.270 435 V HA -0.241 3.890 4.120 0.019 0.000 0.245 435 V C 2.109 178.222 176.094 0.032 0.000 1.043 435 V CA 1.306 63.635 62.300 0.048 0.000 1.014 435 V CB -0.246 31.553 31.823 -0.041 0.000 0.645 435 V HN 0.268 nan 8.190 nan 0.000 0.447 436 L N 0.252 121.474 121.223 -0.002 0.000 2.046 436 L HA -0.038 4.313 4.340 0.019 0.000 0.208 436 L C -0.140 176.716 176.870 -0.023 0.000 1.077 436 L CA 2.328 57.152 54.840 -0.026 0.000 0.747 436 L CB -1.728 40.282 42.059 -0.082 0.000 0.896 436 L HN 0.273 nan 8.230 nan 0.000 0.432 437 P HA -0.096 nan 4.420 nan 0.000 0.217 437 P C 1.514 178.863 177.300 0.082 0.000 1.150 437 P CA 1.691 64.804 63.100 0.021 0.000 0.832 437 P CB -0.064 31.651 31.700 0.025 0.000 0.787 438 A N -0.731 122.159 122.820 0.115 0.000 1.933 438 A HA -0.166 4.165 4.320 0.019 0.000 0.218 438 A C 2.184 179.912 177.584 0.239 0.000 1.175 438 A CA 1.355 53.521 52.037 0.215 0.000 0.628 438 A CB -1.582 17.566 19.000 0.247 0.000 0.814 438 A HN 0.110 nan 8.150 nan 0.000 0.444 439 I N -1.213 119.405 120.570 0.081 0.000 2.252 439 I HA -0.214 3.967 4.170 0.019 0.000 0.245 439 I C 2.718 178.687 176.117 -0.246 0.000 1.102 439 I CA 1.462 62.612 61.300 -0.250 0.000 1.385 439 I CB -0.278 37.381 38.000 -0.568 0.000 1.064 439 I HN 0.369 nan 8.210 nan 0.000 0.414 440 R N 1.080 121.569 120.500 -0.019 0.000 2.081 440 R HA -0.149 4.203 4.340 0.019 0.000 0.235 440 R C 2.313 178.678 176.300 0.109 0.000 1.131 440 R CA 1.701 57.879 56.100 0.130 0.000 0.960 440 R CB -0.560 29.832 30.300 0.154 0.000 0.856 440 R HN 0.405 nan 8.270 nan 0.000 0.436 441 G N -0.252 108.636 108.800 0.147 0.000 2.440 441 G HA2 -0.344 3.627 3.960 0.019 0.000 0.218 441 G HA3 -0.344 3.627 3.960 0.019 0.000 0.218 441 G C 1.271 176.317 174.900 0.243 0.000 1.154 441 G CA 0.915 46.161 45.100 0.245 0.000 0.767 441 G HN 0.482 nan 8.290 nan 0.000 0.552 442 Y N 1.056 121.379 120.300 0.039 0.000 2.163 442 Y HA -0.103 4.458 4.550 0.018 0.000 0.288 442 Y C 2.877 178.815 175.900 0.063 0.000 1.136 442 Y CA 1.592 59.678 58.100 -0.024 0.000 1.147 442 Y CB -0.316 37.783 38.460 -0.602 0.000 0.987 442 Y HN 0.037 nan 8.280 nan 0.000 0.509 443 V N 0.359 120.266 119.914 -0.011 0.000 2.287 443 V HA -0.385 3.746 4.120 0.019 0.000 0.248 443 V C 2.407 178.536 176.094 0.059 0.000 1.053 443 V CA 2.492 64.781 62.300 -0.017 0.000 1.027 443 V CB -1.020 30.630 31.823 -0.289 0.000 0.646 443 V HN 0.615 nan 8.190 nan 0.000 0.447 444 H N -1.445 117.555 119.070 -0.116 0.000 2.293 444 H HA -0.212 4.355 4.556 0.019 0.000 0.300 444 H C 2.207 177.291 175.328 -0.407 0.000 1.082 444 H CA 2.314 58.199 56.048 -0.271 0.000 1.308 444 H CB 0.003 29.499 29.762 -0.443 0.000 1.375 444 H HN 0.477 nan 8.280 nan 0.000 0.495 445 Y N -1.474 118.644 120.300 -0.304 0.000 2.517 445 Y HA 0.026 4.587 4.550 0.018 0.000 0.281 445 Y C 1.068 176.447 175.900 -0.869 0.000 1.125 445 Y CA 0.496 58.188 58.100 -0.679 0.000 1.283 445 Y CB 0.359 38.350 38.460 -0.783 0.000 1.042 445 Y HN 0.206 nan 8.280 nan 0.000 0.547 446 F N -3.819 115.967 119.950 -0.274 0.000 2.856 446 F HA 0.189 4.727 4.527 0.019 0.000 0.338 446 F C 0.256 176.028 175.800 -0.047 0.000 1.005 446 F CA -0.708 57.160 58.000 -0.220 0.000 1.155 446 F CB 0.125 38.733 39.000 -0.653 0.000 1.010 446 F HN -0.303 nan 8.300 nan 0.000 0.587 447 F N 2.644 122.533 119.950 -0.102 0.000 2.557 447 F HA 0.335 4.872 4.527 0.017 0.000 0.384 447 F C 1.350 177.213 175.800 0.106 0.000 1.057 447 F CA -0.478 57.572 58.000 0.082 0.000 1.169 447 F CB 0.090 39.115 39.000 0.042 0.000 1.070 447 F HN 0.123 nan 8.300 nan 0.000 0.554 448 G N 5.397 114.190 108.800 -0.011 0.000 2.996 448 G HA2 -0.312 3.659 3.960 0.019 0.000 0.201 448 G HA3 -0.312 3.659 3.960 0.019 0.000 0.201 448 G C 0.310 174.966 174.900 -0.407 0.000 1.415 448 G CA 0.742 45.730 45.100 -0.186 0.000 0.789 448 G HN 1.078 nan 8.290 nan 0.000 0.722 449 C N 0.963 119.933 119.300 -0.549 0.000 2.489 449 C HA 0.306 4.778 4.460 0.019 0.000 0.404 449 C C 1.901 176.637 174.990 -0.424 0.000 1.443 449 C CA -0.500 58.263 59.018 -0.424 0.000 1.387 449 C CB -1.692 25.838 27.740 -0.349 0.000 2.407 449 C HN 0.564 nan 8.230 nan 0.000 0.627 450 R N 1.292 121.650 120.500 -0.236 0.000 2.200 450 R HA -0.156 4.196 4.340 0.019 0.000 0.234 450 R C 1.696 177.922 176.300 -0.124 0.000 1.127 450 R CA 1.882 57.901 56.100 -0.135 0.000 0.989 450 R CB -0.231 30.026 30.300 -0.071 0.000 0.869 450 R HN 0.877 nan 8.270 nan 0.000 0.459 451 D N 0.153 120.454 120.400 -0.165 0.000 2.097 451 D HA -0.133 4.519 4.640 0.019 0.000 0.197 451 D C 1.561 177.673 176.300 -0.314 0.000 0.984 451 D CA 1.257 55.129 54.000 -0.214 0.000 0.826 451 D CB 0.012 40.710 40.800 -0.169 0.000 0.973 451 D HN 0.174 nan 8.370 nan 0.000 0.460 452 C N 0.593 119.768 119.300 -0.209 0.000 2.432 452 C HA 0.031 4.503 4.460 0.019 0.000 0.277 452 C C 2.907 177.969 174.990 0.120 0.000 1.249 452 C CA 0.848 59.842 59.018 -0.039 0.000 1.725 452 C CB -1.372 26.380 27.740 0.021 0.000 2.028 452 C HN 0.481 nan 8.230 nan 0.000 0.477 453 A N 1.968 124.848 122.820 0.100 0.000 1.841 453 A HA -0.204 4.127 4.320 0.019 0.000 0.216 453 A C 2.331 180.046 177.584 0.219 0.000 1.199 453 A CA 3.128 55.308 52.037 0.237 0.000 0.621 453 A CB -1.362 17.733 19.000 0.159 0.000 0.835 453 A HN 0.739 nan 8.150 nan 0.000 0.445 454 S N 0.150 115.920 115.700 0.117 0.000 2.390 454 S HA -0.399 4.082 4.470 0.019 0.000 0.234 454 S C 1.711 176.479 174.600 0.279 0.000 1.063 454 S CA 2.157 60.449 58.200 0.152 0.000 1.108 454 S CB -1.476 61.794 63.200 0.116 0.000 0.975 454 S HN 0.782 nan 8.310 nan 0.000 0.442 455 H N -0.714 118.451 119.070 0.159 0.000 2.421 455 H HA 0.007 4.575 4.556 0.019 0.000 0.298 455 H C 1.947 177.393 175.328 0.197 0.000 1.087 455 H CA 1.267 57.411 56.048 0.159 0.000 1.330 455 H CB -0.212 29.652 29.762 0.170 0.000 1.388 455 H HN 0.524 nan 8.280 nan 0.000 0.526 456 F N 1.967 122.064 119.950 0.245 0.000 2.163 456 F HA -0.126 4.413 4.527 0.019 0.000 0.297 456 F C 2.469 178.380 175.800 0.185 0.000 1.094 456 F CA 1.286 59.411 58.000 0.208 0.000 1.290 456 F CB 0.159 39.248 39.000 0.149 0.000 1.017 456 F HN -0.027 nan 8.300 nan 0.000 0.483 457 E N 0.440 120.817 120.200 0.296 0.000 2.204 457 E HA -0.209 4.153 4.350 0.019 0.000 0.194 457 E C 1.985 178.614 176.600 0.047 0.000 0.989 457 E CA 1.447 57.925 56.400 0.130 0.000 0.824 457 E CB -0.343 29.389 29.700 0.053 0.000 0.756 457 E HN 0.594 nan 8.360 nan 0.000 0.477 458 Q N -0.515 119.329 119.800 0.074 0.000 2.084 458 Q HA -0.139 4.213 4.340 0.019 0.000 0.202 458 Q C 2.256 178.278 176.000 0.037 0.000 0.978 458 Q CA 1.934 57.766 55.803 0.049 0.000 0.844 458 Q CB -0.193 28.578 28.738 0.056 0.000 0.898 458 Q HN 0.414 nan 8.270 nan 0.000 0.426 459 M N 0.008 119.621 119.600 0.021 0.000 2.123 459 M HA -0.093 4.398 4.480 0.019 0.000 0.263 459 M C 2.458 178.882 176.300 0.207 0.000 1.069 459 M CA 1.254 56.588 55.300 0.057 0.000 1.133 459 M CB -0.461 32.094 32.600 -0.075 0.000 1.356 459 M HN 0.243 nan 8.290 nan 0.000 0.415 460 A N 1.058 123.944 122.820 0.110 0.000 1.859 460 A HA -0.173 4.159 4.320 0.019 0.000 0.217 460 A C 2.413 179.995 177.584 -0.004 0.000 1.198 460 A CA 2.492 54.514 52.037 -0.025 0.000 0.629 460 A CB -1.224 17.701 19.000 -0.126 0.000 0.830 460 A HN 0.514 nan 8.150 nan 0.000 0.446 461 A N -0.671 122.167 122.820 0.030 0.000 2.019 461 A HA 0.190 4.521 4.320 0.019 0.000 0.219 461 A C 2.420 180.098 177.584 0.156 0.000 1.164 461 A CA 2.023 54.106 52.037 0.076 0.000 0.644 461 A CB -0.868 18.149 19.000 0.030 0.000 0.805 461 A HN 1.151 nan 8.150 nan 0.000 0.449 462 A N -0.609 122.282 122.820 0.119 0.000 1.969 462 A HA 0.081 4.413 4.320 0.019 0.000 0.218 462 A C 2.021 179.674 177.584 0.115 0.000 1.169 462 A CA 2.275 54.389 52.037 0.129 0.000 0.635 462 A CB -0.295 18.755 19.000 0.085 0.000 0.810 462 A HN 1.293 nan 8.150 nan 0.000 0.445 463 S N -3.759 111.948 115.700 0.012 0.000 2.583 463 S HA 0.090 4.571 4.470 0.019 0.000 0.264 463 S C 1.296 175.641 174.600 -0.426 0.000 1.008 463 S CA 0.559 58.594 58.200 -0.276 0.000 1.435 463 S CB -1.024 62.204 63.200 0.047 0.000 1.236 463 S HN 0.305 nan 8.310 nan 0.000 0.669 464 M N 2.607 121.965 119.600 -0.404 0.000 2.337 464 M HA -0.194 4.297 4.480 0.019 0.000 0.261 464 M C 1.741 177.723 176.300 -0.530 0.000 1.067 464 M CA 2.401 57.159 55.300 -0.903 0.000 1.074 464 M CB -0.370 31.660 32.600 -0.949 0.000 1.395 464 M HN 0.763 nan 8.290 nan 0.000 0.431 465 H N -1.007 117.933 119.070 -0.215 0.000 2.559 465 H HA -0.035 4.532 4.556 0.019 0.000 0.273 465 H C 1.753 177.031 175.328 -0.085 0.000 1.000 465 H CA 1.187 57.157 56.048 -0.130 0.000 1.195 465 H CB -0.671 29.044 29.762 -0.078 0.000 1.368 465 H HN 0.572 nan 8.280 nan 0.000 0.592 466 R N 0.864 121.155 120.500 -0.349 0.000 2.246 466 R HA 0.137 4.489 4.340 0.019 0.000 0.199 466 R C -0.254 176.006 176.300 -0.066 0.000 0.984 466 R CA 0.216 56.233 56.100 -0.138 0.000 1.015 466 R CB -0.102 30.112 30.300 -0.145 0.000 0.930 466 R HN 0.125 nan 8.270 nan 0.000 0.475 467 V N 2.324 122.162 119.914 -0.126 0.000 2.425 467 V HA 0.143 4.274 4.120 0.019 0.000 0.276 467 V C 1.105 177.176 176.094 -0.038 0.000 1.017 467 V CA 0.676 62.932 62.300 -0.072 0.000 1.062 467 V CB 1.087 32.813 31.823 -0.162 0.000 0.997 467 V HN 0.543 nan 8.190 nan 0.000 0.476 468 G N 3.361 112.160 108.800 -0.001 0.000 3.453 468 G HA2 0.470 4.441 3.960 0.019 0.000 0.263 468 G HA3 0.470 4.441 3.960 0.019 0.000 0.263 468 G C 0.210 175.116 174.900 0.011 0.000 1.060 468 G CA 0.604 45.708 45.100 0.006 0.000 0.793 468 G HN 0.856 nan 8.290 nan 0.000 0.532 469 S N -1.880 113.828 115.700 0.013 0.000 2.587 469 S HA 0.516 4.998 4.470 0.019 0.000 0.269 469 S C -2.740 171.869 174.600 0.015 0.000 1.154 469 S CA -0.875 57.334 58.200 0.015 0.000 0.824 469 S CB 1.853 65.065 63.200 0.020 0.000 1.118 469 S HN -0.160 nan 8.310 nan 0.000 0.462 470 P HA -0.051 nan 4.420 nan 0.000 0.215 470 P C 1.072 178.380 177.300 0.014 0.000 1.153 470 P CA 1.269 64.367 63.100 -0.003 0.000 0.853 470 P CB -0.058 31.632 31.700 -0.017 0.000 0.788 471 N N -0.539 118.172 118.700 0.018 0.000 2.120 471 N HA -0.109 4.642 4.740 0.019 0.000 0.188 471 N C 1.729 177.274 175.510 0.059 0.000 1.024 471 N CA 1.571 54.637 53.050 0.026 0.000 0.852 471 N CB -1.026 37.470 38.487 0.015 0.000 1.003 471 N HN 0.047 nan 8.380 nan 0.000 0.424 472 A N 0.933 123.794 122.820 0.067 0.000 1.933 472 A HA 0.014 4.345 4.320 0.019 0.000 0.218 472 A C 2.347 180.032 177.584 0.169 0.000 1.175 472 A CA 1.893 53.995 52.037 0.108 0.000 0.628 472 A CB -0.773 18.276 19.000 0.082 0.000 0.814 472 A HN 0.316 nan 8.150 nan 0.000 0.444 473 A N -0.630 122.264 122.820 0.124 0.000 1.933 473 A HA 0.016 4.347 4.320 0.019 0.000 0.218 473 A C 2.226 179.953 177.584 0.239 0.000 1.175 473 A CA 1.705 53.837 52.037 0.158 0.000 0.628 473 A CB -0.867 18.169 19.000 0.060 0.000 0.814 473 A HN 0.362 nan 8.150 nan 0.000 0.444 474 V N 0.077 120.092 119.914 0.167 0.000 2.295 474 V HA -0.256 3.875 4.120 0.019 0.000 0.246 474 V C 2.555 178.813 176.094 0.272 0.000 1.049 474 V CA 2.045 64.454 62.300 0.181 0.000 1.024 474 V CB -0.668 31.208 31.823 0.089 0.000 0.648 474 V HN 0.582 nan 8.190 nan 0.000 0.447 475 L N -1.837 119.532 121.223 0.243 0.000 2.141 475 L HA -0.175 4.176 4.340 0.019 0.000 0.209 475 L C 2.262 179.380 176.870 0.413 0.000 1.094 475 L CA 1.752 56.791 54.840 0.332 0.000 0.763 475 L CB -0.494 41.698 42.059 0.221 0.000 0.908 475 L HN 0.523 nan 8.230 nan 0.000 0.437 476 W N 0.614 122.027 121.300 0.187 0.000 2.355 476 W HA -0.247 4.424 4.660 0.019 0.000 0.309 476 W C 2.279 178.884 176.519 0.145 0.000 1.206 476 W CA 1.277 58.693 57.345 0.118 0.000 1.284 476 W CB -0.076 29.413 29.460 0.049 0.000 1.145 476 W HN 0.021 nan 8.180 nan 0.000 0.502 477 L N 0.145 121.629 121.223 0.435 0.000 2.093 477 L HA -0.075 4.276 4.340 0.019 0.000 0.208 477 L C 2.128 179.185 176.870 0.312 0.000 1.085 477 L CA 2.276 57.333 54.840 0.363 0.000 0.755 477 L CB -1.489 40.844 42.059 0.457 0.000 0.904 477 L HN 0.314 nan 8.230 nan 0.000 0.435 478 W N 0.243 121.654 121.300 0.184 0.000 2.333 478 W HA -0.264 4.406 4.660 0.018 0.000 0.316 478 W C 2.739 179.188 176.519 -0.115 0.000 1.215 478 W CA 2.627 60.018 57.345 0.076 0.000 1.278 478 W CB -0.890 28.566 29.460 -0.007 0.000 1.154 478 W HN 0.355 nan 8.180 nan 0.000 0.486 479 S N -0.488 114.851 115.700 -0.601 0.000 2.402 479 S HA -0.153 4.328 4.470 0.019 0.000 0.229 479 S C 1.872 176.077 174.600 -0.658 0.000 1.021 479 S CA 1.441 59.044 58.200 -0.995 0.000 0.974 479 S CB -0.909 61.876 63.200 -0.691 0.000 0.800 479 S HN 0.243 nan 8.310 nan 0.000 0.484 480 S N 0.839 116.161 115.700 -0.629 0.000 2.383 480 S HA -0.104 4.378 4.470 0.019 0.000 0.227 480 S C 1.677 176.122 174.600 -0.258 0.000 1.026 480 S CA 1.249 59.094 58.200 -0.591 0.000 0.981 480 S CB -0.614 61.949 63.200 -1.061 0.000 0.818 480 S HN 0.826 nan 8.310 nan 0.000 0.472 481 H N 1.062 119.899 119.070 -0.388 0.000 2.389 481 H HA 0.010 4.577 4.556 0.018 0.000 0.299 481 H C 1.918 176.963 175.328 -0.472 0.000 1.081 481 H CA 0.969 56.655 56.048 -0.603 0.000 1.345 481 H CB 0.102 29.370 29.762 -0.824 0.000 1.393 481 H HN 0.217 nan 8.280 nan 0.000 0.520 482 N N 0.601 119.060 118.700 -0.401 0.000 2.244 482 N HA -0.097 4.655 4.740 0.019 0.000 0.183 482 N C 1.815 177.204 175.510 -0.203 0.000 1.016 482 N CA 0.760 53.594 53.050 -0.360 0.000 0.866 482 N CB -0.129 38.047 38.487 -0.519 0.000 0.980 482 N HN 0.455 nan 8.380 nan 0.000 0.430 483 R N 0.054 120.430 120.500 -0.206 0.000 2.115 483 R HA 0.017 4.368 4.340 0.019 0.000 0.230 483 R C 1.975 178.254 176.300 -0.035 0.000 1.111 483 R CA 0.659 56.685 56.100 -0.123 0.000 0.976 483 R CB -0.166 30.043 30.300 -0.152 0.000 0.870 483 R HN 0.043 nan 8.270 nan 0.000 0.445 484 V N 1.633 121.559 119.914 0.020 0.000 2.379 484 V HA -0.191 3.941 4.120 0.019 0.000 0.245 484 V C 1.650 177.808 176.094 0.106 0.000 1.044 484 V CA 1.527 63.909 62.300 0.137 0.000 1.036 484 V CB -0.464 31.536 31.823 0.296 0.000 0.664 484 V HN 0.300 nan 8.190 nan 0.000 0.453 485 N N 0.936 119.660 118.700 0.040 0.000 2.104 485 N HA -0.149 4.602 4.740 0.019 0.000 0.190 485 N C 1.888 177.413 175.510 0.025 0.000 1.024 485 N CA 1.732 54.790 53.050 0.014 0.000 0.853 485 N CB -0.554 37.889 38.487 -0.072 0.000 1.008 485 N HN 0.489 nan 8.380 nan 0.000 0.424 486 A N 1.032 123.856 122.820 0.007 0.000 1.902 486 A HA -0.093 4.239 4.320 0.019 0.000 0.217 486 A C 2.278 179.877 177.584 0.025 0.000 1.181 486 A CA 1.400 53.444 52.037 0.011 0.000 0.623 486 A CB -0.366 18.630 19.000 -0.007 0.000 0.818 486 A HN 0.136 nan 8.150 nan 0.000 0.443 487 R N -0.496 120.025 120.500 0.035 0.000 2.148 487 R HA 0.129 4.480 4.340 0.019 0.000 0.227 487 R C 1.745 178.090 176.300 0.075 0.000 1.103 487 R CA 0.881 57.009 56.100 0.047 0.000 0.983 487 R CB -0.384 29.943 30.300 0.045 0.000 0.874 487 R HN 0.547 nan 8.270 nan 0.000 0.451 488 L N -0.138 121.140 121.223 0.091 0.000 2.446 488 L HA 0.278 4.629 4.340 0.019 0.000 0.219 488 L C 0.591 177.504 176.870 0.070 0.000 1.116 488 L CA -0.318 54.582 54.840 0.100 0.000 0.844 488 L CB -0.292 41.844 42.059 0.128 0.000 0.970 488 L HN 0.066 nan 8.230 nan 0.000 0.457 489 A N 0.638 123.489 122.820 0.053 0.000 2.566 489 A HA 0.295 4.626 4.320 0.019 0.000 0.245 489 A C 1.507 179.111 177.584 0.034 0.000 1.056 489 A CA 0.756 52.815 52.037 0.038 0.000 0.757 489 A CB -0.495 18.522 19.000 0.030 0.000 0.979 489 A HN 0.611 nan 8.150 nan 0.000 0.508 490 G N 1.097 109.913 108.800 0.026 0.000 2.187 490 G HA2 0.091 4.062 3.960 0.019 0.000 0.261 490 G HA3 0.091 4.062 3.960 0.019 0.000 0.261 490 G C 0.611 175.533 174.900 0.035 0.000 1.000 490 G CA 0.762 45.876 45.100 0.023 0.000 0.718 490 G HN 2.185 nan 8.290 nan 0.000 0.519 491 A N -0.063 122.786 122.820 0.049 0.000 2.332 491 A HA 0.725 5.057 4.320 0.019 0.000 0.258 491 A C -0.146 177.486 177.584 0.080 0.000 1.087 491 A CA -0.439 51.638 52.037 0.067 0.000 0.802 491 A CB 0.564 19.615 19.000 0.084 0.000 1.042 491 A HN 0.071 nan 8.150 nan 0.000 0.489 492 P HA -0.141 nan 4.420 nan 0.000 0.220 492 P C 1.246 178.657 177.300 0.185 0.000 1.144 492 P CA 1.932 65.103 63.100 0.117 0.000 0.800 492 P CB 0.153 31.913 31.700 0.099 0.000 0.772 493 S N -2.137 113.676 115.700 0.188 0.000 2.575 493 S HA 0.028 4.509 4.470 0.019 0.000 0.215 493 S C 0.700 175.452 174.600 0.254 0.000 0.966 493 S CA -0.375 58.000 58.200 0.292 0.000 0.911 493 S CB -0.676 62.659 63.200 0.225 0.000 0.780 493 S HN 0.160 nan 8.310 nan 0.000 0.514 494 E N 2.193 122.441 120.200 0.080 0.000 2.316 494 E HA 0.036 4.397 4.350 0.019 0.000 0.275 494 E C -0.887 175.435 176.600 -0.463 0.000 1.029 494 E CA -0.501 55.846 56.400 -0.088 0.000 0.871 494 E CB 0.436 30.116 29.700 -0.034 0.000 1.022 494 E HN 0.153 nan 8.360 nan 0.000 0.418 495 D N 5.685 125.659 120.400 -0.710 0.000 2.382 495 D HA 0.017 4.668 4.640 0.019 0.000 0.259 495 D C -1.763 174.266 176.300 -0.452 0.000 1.224 495 D CA -1.966 51.346 54.000 -1.148 0.000 0.894 495 D CB 1.331 41.808 40.800 -0.538 0.000 1.127 495 D HN 0.320 nan 8.370 nan 0.000 0.487 496 P HA -0.156 nan 4.420 nan 0.000 0.217 496 P C 0.948 178.154 177.300 -0.157 0.000 1.148 496 P CA 0.990 63.994 63.100 -0.160 0.000 0.828 496 P CB 0.350 32.007 31.700 -0.071 0.000 0.783 497 Q N -2.194 117.494 119.800 -0.187 0.000 2.451 497 Q HA 0.094 4.445 4.340 0.019 0.000 0.206 497 Q C -0.182 175.359 176.000 -0.766 0.000 0.947 497 Q CA 0.664 56.227 55.803 -0.399 0.000 0.937 497 Q CB -0.281 28.231 28.738 -0.377 0.000 1.025 497 Q HN 0.238 nan 8.270 nan 0.000 0.511 498 F N -0.063 119.835 119.950 -0.087 0.000 2.710 498 F HA 0.371 4.905 4.527 0.012 0.000 0.345 498 F C -2.185 173.580 175.800 -0.059 0.000 1.362 498 F CA -2.571 55.399 58.000 -0.050 0.000 1.175 498 F CB 1.173 40.148 39.000 -0.042 0.000 1.561 498 F HN -0.176 nan 8.300 nan 0.000 0.593 499 P HA 0.020 nan 4.420 nan 0.000 0.266 499 P C -0.184 177.153 177.300 0.061 0.000 1.195 499 P CA -0.180 62.934 63.100 0.023 0.000 0.768 499 P CB 0.685 32.382 31.700 -0.004 0.000 0.838 500 K N 1.984 122.412 120.400 0.047 0.000 2.350 500 K HA 0.352 4.684 4.320 0.019 0.000 0.279 500 K C 0.170 176.804 176.600 0.057 0.000 1.027 500 K CA -0.120 56.199 56.287 0.052 0.000 0.969 500 K CB 0.467 32.992 32.500 0.042 0.000 0.954 500 K HN 0.393 nan 8.250 nan 0.000 0.474 501 V N -0.917 119.044 119.914 0.078 0.000 3.206 501 V HA 0.328 4.460 4.120 0.019 0.000 0.305 501 V C -0.850 175.326 176.094 0.137 0.000 1.257 501 V CA -1.204 61.156 62.300 0.099 0.000 1.057 501 V CB 2.221 34.113 31.823 0.116 0.000 1.075 501 V HN 0.471 nan 8.190 nan 0.000 0.443 502 Q N 1.694 121.603 119.800 0.180 0.000 2.324 502 Q HA 0.243 4.595 4.340 0.019 0.000 0.257 502 Q C -1.018 175.269 176.000 0.477 0.000 1.080 502 Q CA 0.383 56.366 55.803 0.300 0.000 0.907 502 Q CB 0.875 29.832 28.738 0.366 0.000 1.274 502 Q HN 0.850 nan 8.270 nan 0.000 0.434 503 W N 6.705 128.065 121.300 0.101 0.000 2.316 503 W HA 0.297 4.967 4.660 0.018 0.000 0.321 503 W C -2.030 174.531 176.519 0.070 0.000 1.203 503 W CA -1.755 55.634 57.345 0.073 0.000 1.214 503 W CB 1.005 30.386 29.460 -0.132 0.000 1.169 503 W HN 0.391 nan 8.180 nan 0.000 0.561 504 P HA 0.175 nan 4.420 nan 0.000 0.284 504 P C -2.543 174.621 177.300 -0.226 0.000 1.253 504 P CA -1.359 61.035 63.100 -1.177 0.000 0.800 504 P CB 1.121 31.756 31.700 -1.775 0.000 0.961 505 P HA 0.195 nan 4.420 nan 0.000 0.272 505 P C 0.933 178.160 177.300 -0.122 0.000 1.240 505 P CA -0.196 62.874 63.100 -0.049 0.000 0.791 505 P CB 1.108 32.769 31.700 -0.065 0.000 0.978 506 R N 0.591 120.893 120.500 -0.331 0.000 2.127 506 R HA -0.183 4.168 4.340 0.019 0.000 0.238 506 R C 2.277 178.442 176.300 -0.225 0.000 1.134 506 R CA 2.103 57.954 56.100 -0.416 0.000 0.975 506 R CB -0.420 29.561 30.300 -0.532 0.000 0.865 506 R HN 0.668 nan 8.270 nan 0.000 0.447 507 E N 0.520 120.613 120.200 -0.177 0.000 2.268 507 E HA -0.168 4.193 4.350 0.019 0.000 0.195 507 E C 1.843 178.369 176.600 -0.122 0.000 0.995 507 E CA 0.804 57.131 56.400 -0.122 0.000 0.836 507 E CB -0.091 29.560 29.700 -0.082 0.000 0.763 507 E HN 0.370 nan 8.360 nan 0.000 0.491 508 L N -0.193 120.915 121.223 -0.191 0.000 2.145 508 L HA 0.159 4.510 4.340 0.019 0.000 0.201 508 L C 0.544 177.192 176.870 -0.369 0.000 1.075 508 L CA 0.496 55.192 54.840 -0.240 0.000 0.773 508 L CB 0.885 42.719 42.059 -0.374 0.000 0.936 508 L HN 0.308 nan 8.230 nan 0.000 0.451 509 C N -0.410 118.598 119.300 -0.487 0.000 2.789 509 C HA 0.299 4.770 4.460 0.019 0.000 0.324 509 C C 1.624 176.518 174.990 -0.160 0.000 1.042 509 C CA -0.394 58.333 59.018 -0.485 0.000 1.396 509 C CB 0.279 27.361 27.740 -1.097 0.000 1.870 509 C HN 0.525 nan 8.230 nan 0.000 0.470 510 S N 3.558 119.199 115.700 -0.098 0.000 2.414 510 S HA -0.017 4.465 4.470 0.019 0.000 0.227 510 S C 1.862 176.472 174.600 0.016 0.000 1.022 510 S CA 1.042 59.221 58.200 -0.035 0.000 0.958 510 S CB -0.162 62.994 63.200 -0.073 0.000 0.797 510 S HN 1.171 nan 8.310 nan 0.000 0.493 511 A N 0.590 123.397 122.820 -0.021 0.000 2.066 511 A HA 0.047 4.379 4.320 0.019 0.000 0.218 511 A C 2.204 179.779 177.584 -0.015 0.000 1.157 511 A CA 1.027 53.055 52.037 -0.015 0.000 0.670 511 A CB -1.366 17.623 19.000 -0.019 0.000 0.804 511 A HN 0.683 nan 8.150 nan 0.000 0.453 512 C N -0.042 119.233 119.300 -0.042 0.000 2.437 512 C HA 0.009 4.480 4.460 0.019 0.000 0.283 512 C C 0.861 175.786 174.990 -0.107 0.000 1.424 512 C CA -0.232 58.746 59.018 -0.067 0.000 1.782 512 C CB -1.465 26.188 27.740 -0.146 0.000 1.833 512 C HN 0.500 nan 8.230 nan 0.000 0.532 513 H N 1.467 120.495 119.070 -0.070 0.000 2.488 513 H HA 0.269 4.836 4.556 0.018 0.000 0.322 513 H C -0.314 174.929 175.328 -0.142 0.000 1.078 513 H CA -0.227 55.701 56.048 -0.200 0.000 1.260 513 H CB 0.646 30.239 29.762 -0.280 0.000 1.425 513 H HN 0.339 nan 8.280 nan 0.000 0.471 514 N N 1.395 120.061 118.700 -0.057 0.000 2.434 514 N HA 0.026 4.777 4.740 0.019 0.000 0.266 514 N C 1.068 176.545 175.510 -0.055 0.000 1.223 514 N CA -0.348 52.677 53.050 -0.042 0.000 0.972 514 N CB 1.394 39.859 38.487 -0.037 0.000 1.207 514 N HN 0.645 nan 8.380 nan 0.000 0.525 515 E N 0.467 120.639 120.200 -0.046 0.000 2.256 515 E HA 0.123 4.484 4.350 0.019 0.000 0.198 515 E C 0.068 176.638 176.600 -0.049 0.000 0.908 515 E CA 0.358 56.727 56.400 -0.053 0.000 0.915 515 E CB 0.272 29.946 29.700 -0.044 0.000 0.890 515 E HN 0.385 nan 8.360 nan 0.000 0.484 516 R N 1.276 121.753 120.500 -0.038 0.000 2.643 516 R HA 0.194 4.545 4.340 0.019 0.000 0.270 516 R C 1.187 177.466 176.300 -0.035 0.000 1.061 516 R CA -0.017 56.064 56.100 -0.032 0.000 1.107 516 R CB 0.645 30.932 30.300 -0.022 0.000 0.999 516 R HN 0.045 nan 8.270 nan 0.000 0.460 517 L N 1.557 122.761 121.223 -0.032 0.000 2.612 517 L HA 0.023 4.374 4.340 0.019 0.000 0.230 517 L C 0.787 177.644 176.870 -0.021 0.000 1.140 517 L CA 0.251 55.072 54.840 -0.031 0.000 0.896 517 L CB -0.124 41.917 42.059 -0.030 0.000 1.065 517 L HN 0.650 nan 8.230 nan 0.000 0.447 518 D N 0.021 120.411 120.400 -0.017 0.000 2.323 518 D HA 0.037 4.688 4.640 0.019 0.000 0.218 518 D C 0.820 177.117 176.300 -0.004 0.000 0.973 518 D CA 0.628 54.622 54.000 -0.009 0.000 0.890 518 D CB 0.820 41.615 40.800 -0.008 0.000 1.011 518 D HN 0.142 nan 8.370 nan 0.000 0.499 519 V N 0.350 120.260 119.914 -0.006 0.000 2.863 519 V HA 0.471 4.602 4.120 0.019 0.000 0.307 519 V C -2.304 173.791 176.094 0.002 0.000 1.061 519 V CA -1.699 60.602 62.300 0.002 0.000 1.024 519 V CB 0.847 32.671 31.823 0.000 0.000 1.049 519 V HN -0.099 nan 8.190 nan 0.000 0.471 520 P HA 0.015 nan 4.420 nan 0.000 0.269 520 P C 1.047 178.349 177.300 0.003 0.000 1.205 520 P CA 0.044 63.167 63.100 0.039 0.000 0.780 520 P CB 0.815 32.568 31.700 0.088 0.000 0.858 521 V N -0.042 119.857 119.914 -0.026 0.000 2.295 521 V HA -0.150 3.982 4.120 0.019 0.000 0.246 521 V C 0.905 176.821 176.094 -0.296 0.000 1.049 521 V CA 1.503 63.679 62.300 -0.207 0.000 1.024 521 V CB -0.805 30.825 31.823 -0.323 0.000 0.648 521 V HN 0.556 nan 8.190 nan 0.000 0.447 522 W N -0.328 120.992 121.300 0.032 0.000 2.496 522 W HA 0.406 5.077 4.660 0.018 0.000 0.327 522 W C -0.054 176.457 176.519 -0.013 0.000 1.086 522 W CA -0.679 56.671 57.345 0.007 0.000 1.222 522 W CB 0.409 29.979 29.460 0.183 0.000 1.304 522 W HN -0.112 nan 8.180 nan 0.000 0.547 523 D N 2.377 122.888 120.400 0.186 0.000 2.393 523 D HA 0.049 4.700 4.640 0.019 0.000 0.232 523 D C 0.952 177.283 176.300 0.052 0.000 1.192 523 D CA 0.102 54.151 54.000 0.082 0.000 0.882 523 D CB 1.414 42.230 40.800 0.028 0.000 1.038 523 D HN 0.212 nan 8.370 nan 0.000 0.499 524 V N 4.420 124.366 119.914 0.055 0.000 2.392 524 V HA -0.246 3.885 4.120 0.019 0.000 0.249 524 V C 2.225 178.270 176.094 -0.082 0.000 1.059 524 V CA 1.752 64.035 62.300 -0.027 0.000 1.051 524 V CB -0.306 31.538 31.823 0.036 0.000 0.658 524 V HN 0.587 nan 8.190 nan 0.000 0.455 525 E N 0.114 120.292 120.200 -0.037 0.000 2.047 525 E HA -0.145 4.216 4.350 0.019 0.000 0.191 525 E C 2.372 178.940 176.600 -0.054 0.000 0.987 525 E CA 1.216 57.592 56.400 -0.040 0.000 0.799 525 E CB -0.334 29.357 29.700 -0.016 0.000 0.752 525 E HN 0.596 nan 8.360 nan 0.000 0.449 526 A N 1.092 123.886 122.820 -0.044 0.000 1.902 526 A HA -0.176 4.156 4.320 0.019 0.000 0.217 526 A C 2.397 179.940 177.584 -0.068 0.000 1.181 526 A CA 1.908 53.922 52.037 -0.039 0.000 0.623 526 A CB -0.925 18.060 19.000 -0.027 0.000 0.818 526 A HN 0.169 nan 8.150 nan 0.000 0.443 527 T N 0.142 114.604 114.554 -0.153 0.000 2.720 527 T HA -0.155 4.206 4.350 0.019 0.000 0.268 527 T C 1.835 176.356 174.700 -0.299 0.000 1.037 527 T CA 1.557 63.464 62.100 -0.323 0.000 1.144 527 T CB -0.399 68.060 68.868 -0.682 0.000 0.864 527 T HN 0.323 nan 8.240 nan 0.000 0.444 528 L N 2.035 123.105 121.223 -0.255 0.000 2.042 528 L HA -0.083 4.268 4.340 0.019 0.000 0.210 528 L C 2.018 178.829 176.870 -0.098 0.000 1.076 528 L CA 1.727 56.462 54.840 -0.175 0.000 0.749 528 L CB -0.799 41.192 42.059 -0.114 0.000 0.893 528 L HN 0.142 nan 8.230 nan 0.000 0.432 529 N N -0.790 117.872 118.700 -0.063 0.000 2.120 529 N HA -0.236 4.515 4.740 0.019 0.000 0.188 529 N C 1.883 177.375 175.510 -0.030 0.000 1.024 529 N CA 1.762 54.790 53.050 -0.037 0.000 0.852 529 N CB -0.582 37.896 38.487 -0.015 0.000 1.003 529 N HN 0.463 nan 8.380 nan 0.000 0.424 530 F N 2.083 121.951 119.950 -0.137 0.000 2.134 530 F HA -0.070 4.467 4.527 0.018 0.000 0.299 530 F C 2.124 177.864 175.800 -0.099 0.000 1.097 530 F CA 1.009 58.926 58.000 -0.139 0.000 1.264 530 F CB -0.427 38.446 39.000 -0.213 0.000 1.001 530 F HN -0.083 nan 8.300 nan 0.000 0.479 531 L N 0.306 121.428 121.223 -0.169 0.000 2.012 531 L HA -0.260 4.091 4.340 0.019 0.000 0.210 531 L C 2.483 179.302 176.870 -0.085 0.000 1.073 531 L CA 1.802 56.587 54.840 -0.092 0.000 0.748 531 L CB -0.756 41.321 42.059 0.029 0.000 0.891 531 L HN 0.077 nan 8.230 nan 0.000 0.431 532 K N -0.200 120.137 120.400 -0.103 0.000 2.147 532 K HA -0.133 4.198 4.320 0.019 0.000 0.205 532 K C 2.176 178.677 176.600 -0.164 0.000 1.049 532 K CA 1.283 57.508 56.287 -0.103 0.000 0.936 532 K CB -0.199 32.256 32.500 -0.075 0.000 0.722 532 K HN 0.318 nan 8.250 nan 0.000 0.446 533 A N 0.459 123.145 122.820 -0.223 0.000 1.898 533 A HA -0.160 4.171 4.320 0.019 0.000 0.214 533 A C 1.920 179.294 177.584 -0.350 0.000 1.183 533 A CA 1.406 53.298 52.037 -0.242 0.000 0.622 533 A CB -0.601 18.275 19.000 -0.206 0.000 0.824 533 A HN 0.339 nan 8.150 nan 0.000 0.444 534 H N -1.311 117.348 119.070 -0.685 0.000 2.299 534 H HA -0.012 4.555 4.556 0.018 0.000 0.302 534 H C -0.060 174.874 175.328 -0.658 0.000 1.078 534 H CA 1.540 57.114 56.048 -0.791 0.000 1.323 534 H CB -0.200 28.809 29.762 -1.255 0.000 1.381 534 H HN 0.376 nan 8.280 nan 0.000 0.498 535 F N 1.659 121.390 119.950 -0.366 0.000 2.660 535 F HA 0.242 4.780 4.527 0.018 0.000 0.342 535 F C 0.224 175.349 175.800 -1.124 0.000 1.195 535 F CA -0.206 57.342 58.000 -0.754 0.000 1.300 535 F CB -0.162 38.469 39.000 -0.616 0.000 1.616 535 F HN 0.090 nan 8.300 nan 0.000 0.592 536 S N -1.171 114.241 115.700 -0.479 0.000 2.568 536 S HA 0.544 5.025 4.470 0.019 0.000 0.293 536 S C -2.256 172.454 174.600 0.183 0.000 1.089 536 S CA -1.725 56.369 58.200 -0.177 0.000 0.945 536 S CB 2.490 65.613 63.200 -0.129 0.000 1.077 536 S HN -0.067 nan 8.310 nan 0.000 0.485 537 P HA -0.151 nan 4.420 nan 0.000 0.216 537 P C 1.644 178.987 177.300 0.071 0.000 1.150 537 P CA 1.845 65.061 63.100 0.193 0.000 0.843 537 P CB -0.097 31.675 31.700 0.121 0.000 0.787 538 S N -1.697 114.020 115.700 0.028 0.000 2.447 538 S HA -0.098 4.383 4.470 0.019 0.000 0.233 538 S C 1.751 176.326 174.600 -0.041 0.000 1.006 538 S CA 1.107 59.300 58.200 -0.011 0.000 0.957 538 S CB -1.186 62.001 63.200 -0.021 0.000 0.773 538 S HN 0.060 nan 8.310 nan 0.000 0.507 539 N N 0.757 119.421 118.700 -0.059 0.000 2.314 539 N HA 0.294 5.045 4.740 0.019 0.000 0.200 539 N C -0.458 174.974 175.510 -0.130 0.000 1.135 539 N CA -0.144 52.829 53.050 -0.128 0.000 0.835 539 N CB -0.218 38.126 38.487 -0.239 0.000 0.989 539 N HN 0.513 nan 8.380 nan 0.000 0.478 540 I N 1.144 121.676 120.570 -0.063 0.000 2.353 540 I HA 0.237 4.418 4.170 0.019 0.000 0.293 540 I C -0.012 176.037 176.117 -0.114 0.000 0.992 540 I CA -0.649 60.599 61.300 -0.087 0.000 1.268 540 I CB 1.513 39.483 38.000 -0.051 0.000 1.387 540 I HN -0.121 nan 8.210 nan 0.000 0.478 541 I N 6.913 127.369 120.570 -0.190 0.000 2.304 541 I HA 0.256 4.437 4.170 0.019 0.000 0.291 541 I C 0.309 176.427 176.117 0.003 0.000 1.018 541 I CA -0.376 60.850 61.300 -0.123 0.000 1.260 541 I CB 0.856 38.706 38.000 -0.249 0.000 1.390 541 I HN 0.402 nan 8.210 nan 0.000 0.475 542 L N 0.000 121.237 121.223 0.023 0.000 2.949 542 L HA 0.000 4.351 4.340 0.019 0.000 0.249 542 L CA 0.000 54.866 54.840 0.044 0.000 0.813 542 L CB 0.000 42.074 42.059 0.024 0.000 0.961 542 L HN 0.000 nan 8.230 nan 0.000 0.502