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 2gxa_1_K DATA FIRST_RESID 305 DATA SEQUENCE SLQTEKFDFG TMVQWAYDHK YAEESKIAYE YALAAGSDSN ARAFLATNSQ DATA SEQUENCE AKHVKDCATM VRHYLRAETQ ALSMPAYIKA RCKLATGEGS WKSILTFFNY DATA SEQUENCE QNIELITFIN ALKLWLKGIP KKNCLAFIGP PNTGKSMLCN SLIHFLGGSV DATA SEQUENCE LSFANHKSHF WLASLADTRA ALVDDATHAC WRYFDTYLRN ALDGYPVSID DATA SEQUENCE RKHKAAVQIK APPLLVTSNI DVQAEDRYLY LHSRVQTFRF EQPCTDESGE DATA SEQUENCE QPFNITDADW KSFFVRLWGR LDL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.602 174.600 0.004 0.000 1.055 305 S CA 0.000 58.202 58.200 0.003 0.000 1.107 305 S CB 0.000 63.202 63.200 0.003 0.000 0.593 306 L N 0.741 121.966 121.223 0.003 0.000 2.450 306 L HA -0.024 4.318 4.340 0.003 0.000 0.225 306 L C 1.567 178.440 176.870 0.005 0.000 1.145 306 L CA 1.467 56.309 54.840 0.003 0.000 0.801 306 L CB -1.817 40.243 42.059 0.002 0.000 0.924 306 L HN 0.791 nan 8.230 nan 0.000 0.447 307 Q N 0.794 120.598 119.800 0.006 0.000 2.304 307 Q HA -0.055 4.287 4.340 0.003 0.000 0.315 307 Q C 0.284 176.291 176.000 0.011 0.000 1.075 307 Q CA 0.385 56.193 55.803 0.008 0.000 0.988 307 Q CB 0.198 28.941 28.738 0.008 0.000 1.146 307 Q HN 0.249 nan 8.270 nan 0.000 0.383 308 T N 3.215 117.777 114.554 0.013 0.000 2.777 308 T HA -0.134 4.218 4.350 0.003 0.000 0.273 308 T C 0.236 174.951 174.700 0.025 0.000 1.016 308 T CA 0.530 62.641 62.100 0.019 0.000 1.156 308 T CB 0.101 68.981 68.868 0.020 0.000 1.019 308 T HN 0.404 nan 8.240 nan 0.000 0.503 309 E N 3.029 123.246 120.200 0.029 0.000 2.197 309 E HA 0.266 4.617 4.350 0.003 0.000 0.281 309 E C -0.126 176.506 176.600 0.053 0.000 0.995 309 E CA -0.692 55.727 56.400 0.031 0.000 0.808 309 E CB 0.638 30.349 29.700 0.019 0.000 1.093 309 E HN 0.401 nan 8.360 nan 0.000 0.394 310 K N 2.670 123.105 120.400 0.057 0.000 2.542 310 K HA -0.067 4.254 4.320 0.003 0.000 0.276 310 K C 0.070 176.744 176.600 0.124 0.000 0.963 310 K CA 0.073 56.416 56.287 0.093 0.000 0.975 310 K CB 0.132 32.679 32.500 0.079 0.000 0.901 310 K HN 0.504 nan 8.250 nan 0.000 0.506 311 F N 2.563 122.535 119.950 0.037 0.000 2.571 311 F HA -0.077 4.452 4.527 0.003 0.000 0.390 311 F C 0.196 176.030 175.800 0.056 0.000 1.043 311 F CA -0.207 57.823 58.000 0.050 0.000 1.164 311 F CB 0.054 39.072 39.000 0.030 0.000 1.049 311 F HN 0.411 nan 8.300 nan 0.000 0.552 312 D N 6.285 126.325 120.400 -0.599 0.000 2.396 312 D HA 0.077 4.718 4.640 0.003 0.000 0.225 312 D C 0.775 176.550 176.300 -0.874 0.000 1.121 312 D CA -0.314 53.376 54.000 -0.517 0.000 0.853 312 D CB 0.270 40.927 40.800 -0.239 0.000 1.043 312 D HN 0.458 nan 8.370 nan 0.000 0.500 313 F N 3.815 123.270 119.950 -0.824 0.000 2.046 313 F HA -0.024 4.505 4.527 0.003 0.000 0.297 313 F C 2.177 177.824 175.800 -0.254 0.000 1.123 313 F CA 2.271 59.959 58.000 -0.519 0.000 1.199 313 F CB -0.602 38.339 39.000 -0.099 0.000 0.972 313 F HN 0.496 nan 8.300 nan 0.000 0.474 314 G N -0.774 107.949 108.800 -0.128 0.000 2.556 314 G HA2 -0.368 3.594 3.960 0.003 0.000 0.220 314 G HA3 -0.368 3.594 3.960 0.003 0.000 0.220 314 G C 1.653 176.430 174.900 -0.205 0.000 1.156 314 G CA 1.744 46.759 45.100 -0.142 0.000 0.766 314 G HN 0.432 nan 8.290 nan 0.000 0.583 315 T N 0.589 115.023 114.554 -0.200 0.000 2.684 315 T HA -0.161 4.191 4.350 0.003 0.000 0.267 315 T C 2.260 176.901 174.700 -0.099 0.000 1.036 315 T CA 1.524 63.555 62.100 -0.115 0.000 1.148 315 T CB -0.227 68.588 68.868 -0.089 0.000 0.863 315 T HN 0.311 nan 8.240 nan 0.000 0.436 316 M N 0.941 120.386 119.600 -0.258 0.000 2.065 316 M HA -0.156 4.325 4.480 0.003 0.000 0.259 316 M C 2.184 178.372 176.300 -0.187 0.000 1.069 316 M CA 1.653 56.748 55.300 -0.340 0.000 1.110 316 M CB -0.442 31.851 32.600 -0.511 0.000 1.328 316 M HN 0.093 nan 8.290 nan 0.000 0.405 317 V N 0.760 120.443 119.914 -0.385 0.000 2.220 317 V HA -0.363 3.759 4.120 0.003 0.000 0.250 317 V C 2.478 178.568 176.094 -0.006 0.000 1.056 317 V CA 2.144 64.298 62.300 -0.244 0.000 1.016 317 V CB -1.226 30.400 31.823 -0.328 0.000 0.639 317 V HN 0.571 nan 8.190 nan 0.000 0.446 318 Q N -1.196 118.604 119.800 0.001 0.000 2.028 318 Q HA -0.325 4.017 4.340 0.003 0.000 0.213 318 Q C 1.914 177.983 176.000 0.116 0.000 1.017 318 Q CA 2.936 58.776 55.803 0.062 0.000 0.875 318 Q CB -0.753 27.997 28.738 0.021 0.000 0.962 318 Q HN 0.821 nan 8.270 nan 0.000 0.413 319 W N 0.646 121.914 121.300 -0.052 0.000 2.285 319 W HA -0.359 4.303 4.660 0.003 0.000 0.333 319 W C 2.375 178.882 176.519 -0.019 0.000 1.290 319 W CA 3.276 60.608 57.345 -0.021 0.000 1.234 319 W CB -1.011 28.497 29.460 0.080 0.000 1.154 319 W HN 0.237 nan 8.180 nan 0.000 0.463 320 A N -0.757 122.030 122.820 -0.056 0.000 1.927 320 A HA -0.320 4.002 4.320 0.003 0.000 0.220 320 A C 1.967 179.384 177.584 -0.279 0.000 1.185 320 A CA 2.084 53.929 52.037 -0.319 0.000 0.639 320 A CB -1.785 17.220 19.000 0.008 0.000 0.820 320 A HN 0.711 nan 8.150 nan 0.000 0.451 321 Y N 1.079 121.263 120.300 -0.194 0.000 2.145 321 Y HA -0.232 4.320 4.550 0.003 0.000 0.286 321 Y C 1.984 177.734 175.900 -0.250 0.000 1.145 321 Y CA 2.094 60.115 58.100 -0.132 0.000 1.148 321 Y CB -0.228 38.238 38.460 0.010 0.000 0.981 321 Y HN 0.368 nan 8.280 nan 0.000 0.507 322 D N -0.874 119.413 120.400 -0.189 0.000 2.149 322 D HA -0.198 4.443 4.640 0.003 0.000 0.198 322 D C 1.655 177.570 176.300 -0.642 0.000 0.990 322 D CA 1.636 55.407 54.000 -0.381 0.000 0.839 322 D CB -0.392 40.158 40.800 -0.417 0.000 0.948 322 D HN 0.572 nan 8.370 nan 0.000 0.460 323 H N 0.329 118.957 119.070 -0.737 0.000 2.539 323 H HA 0.145 4.702 4.556 0.003 0.000 0.267 323 H C 0.525 175.335 175.328 -0.863 0.000 0.982 323 H CA 0.256 55.696 56.048 -1.013 0.000 1.146 323 H CB 0.405 28.974 29.762 -1.988 0.000 1.382 323 H HN 0.147 nan 8.280 nan 0.000 0.577 324 K N 0.174 120.246 120.400 -0.547 0.000 3.071 324 K HA -0.203 4.118 4.320 0.003 0.000 0.265 324 K C -0.941 175.575 176.600 -0.141 0.000 1.060 324 K CA 0.341 56.415 56.287 -0.356 0.000 0.767 324 K CB -1.859 30.478 32.500 -0.272 0.000 1.241 324 K HN 0.477 nan 8.250 nan 0.000 0.486 325 Y N -0.294 119.880 120.300 -0.210 0.000 2.404 325 Y HA 0.254 4.806 4.550 0.003 0.000 0.344 325 Y C 1.292 177.126 175.900 -0.111 0.000 0.995 325 Y CA -0.453 57.548 58.100 -0.166 0.000 1.201 325 Y CB 1.153 39.463 38.460 -0.251 0.000 1.151 325 Y HN 0.242 nan 8.280 nan 0.000 0.517 326 A N 2.722 125.594 122.820 0.086 0.000 2.358 326 A HA 0.095 4.417 4.320 0.003 0.000 0.223 326 A C 0.175 177.779 177.584 0.033 0.000 1.218 326 A CA -0.323 51.737 52.037 0.039 0.000 0.942 326 A CB 0.132 19.137 19.000 0.008 0.000 1.005 326 A HN 0.780 nan 8.150 nan 0.000 0.514 327 E N 0.288 120.506 120.200 0.030 0.000 2.166 327 E HA 0.433 4.785 4.350 0.003 0.000 0.275 327 E C -0.288 176.332 176.600 0.033 0.000 0.941 327 E CA -0.609 55.803 56.400 0.019 0.000 0.784 327 E CB 1.213 30.913 29.700 0.000 0.000 1.115 327 E HN 0.277 nan 8.360 nan 0.000 0.399 328 E N 1.815 122.043 120.200 0.046 0.000 2.072 328 E HA -0.368 3.984 4.350 0.003 0.000 0.218 328 E C 1.774 178.417 176.600 0.071 0.000 1.051 328 E CA 2.310 58.752 56.400 0.071 0.000 0.880 328 E CB -0.254 29.486 29.700 0.066 0.000 0.783 328 E HN 0.670 nan 8.360 nan 0.000 0.473 329 S N 0.411 116.138 115.700 0.045 0.000 2.407 329 S HA -0.373 4.099 4.470 0.003 0.000 0.244 329 S C 1.860 176.492 174.600 0.053 0.000 1.077 329 S CA 2.334 60.555 58.200 0.036 0.000 1.159 329 S CB -0.221 62.975 63.200 -0.007 0.000 1.045 329 S HN 0.217 nan 8.310 nan 0.000 0.438 330 K N 0.277 120.683 120.400 0.010 0.000 1.968 330 K HA 0.010 4.331 4.320 0.003 0.000 0.215 330 K C 2.128 178.759 176.600 0.052 0.000 1.040 330 K CA 1.701 57.973 56.287 -0.024 0.000 0.959 330 K CB -0.571 31.811 32.500 -0.196 0.000 0.740 330 K HN 0.462 nan 8.250 nan 0.000 0.443 331 I N 1.143 121.745 120.570 0.053 0.000 2.267 331 I HA -0.457 3.715 4.170 0.003 0.000 0.239 331 I C 2.407 178.682 176.117 0.262 0.000 0.984 331 I CA 1.783 63.225 61.300 0.238 0.000 1.272 331 I CB -0.685 37.431 38.000 0.194 0.000 0.976 331 I HN 0.476 nan 8.210 nan 0.000 0.407 332 A N -0.108 122.824 122.820 0.185 0.000 1.842 332 A HA -0.320 4.001 4.320 0.003 0.000 0.217 332 A C 2.187 179.909 177.584 0.229 0.000 1.206 332 A CA 2.290 54.447 52.037 0.200 0.000 0.630 332 A CB -1.359 17.776 19.000 0.224 0.000 0.839 332 A HN 0.551 nan 8.150 nan 0.000 0.447 333 Y N 0.484 120.840 120.300 0.093 0.000 1.979 333 Y HA -0.297 4.255 4.550 0.003 0.000 0.262 333 Y C 2.416 178.370 175.900 0.090 0.000 1.142 333 Y CA 2.729 60.870 58.100 0.068 0.000 1.096 333 Y CB -0.879 37.592 38.460 0.018 0.000 0.958 333 Y HN 0.417 nan 8.280 nan 0.000 0.484 334 E N -0.694 119.528 120.200 0.038 0.000 2.136 334 E HA -0.304 4.047 4.350 0.003 0.000 0.202 334 E C 2.094 178.781 176.600 0.144 0.000 1.019 334 E CA 1.992 58.414 56.400 0.035 0.000 0.819 334 E CB -0.861 28.937 29.700 0.163 0.000 0.739 334 E HN 0.670 nan 8.360 nan 0.000 0.458 335 Y N -0.116 120.161 120.300 -0.037 0.000 2.163 335 Y HA -0.074 4.478 4.550 0.003 0.000 0.288 335 Y C 2.146 177.830 175.900 -0.360 0.000 1.136 335 Y CA 1.439 59.195 58.100 -0.574 0.000 1.147 335 Y CB -0.862 37.133 38.460 -0.775 0.000 0.987 335 Y HN 0.099 nan 8.280 nan 0.000 0.509 336 A N -0.216 122.527 122.820 -0.128 0.000 2.084 336 A HA -0.177 4.144 4.320 0.003 0.000 0.221 336 A C 2.298 179.763 177.584 -0.198 0.000 1.161 336 A CA 1.723 53.698 52.037 -0.103 0.000 0.653 336 A CB -1.045 17.975 19.000 0.032 0.000 0.802 336 A HN 0.554 nan 8.150 nan 0.000 0.457 337 L N -1.312 119.751 121.223 -0.267 0.000 2.095 337 L HA -0.083 4.258 4.340 0.003 0.000 0.204 337 L C 2.874 179.615 176.870 -0.214 0.000 1.080 337 L CA 0.897 55.587 54.840 -0.251 0.000 0.759 337 L CB -0.442 41.429 42.059 -0.313 0.000 0.914 337 L HN 0.401 nan 8.230 nan 0.000 0.439 338 A N -0.065 122.591 122.820 -0.274 0.000 2.248 338 A HA 0.002 4.323 4.320 0.003 0.000 0.210 338 A C 2.325 179.690 177.584 -0.365 0.000 1.174 338 A CA 1.112 52.965 52.037 -0.308 0.000 0.750 338 A CB -0.503 18.229 19.000 -0.448 0.000 0.780 338 A HN 0.397 nan 8.150 nan 0.000 0.478 339 A N -0.453 122.162 122.820 -0.341 0.000 2.067 339 A HA 0.179 4.501 4.320 0.003 0.000 0.219 339 A C 2.223 179.710 177.584 -0.161 0.000 1.158 339 A CA 1.506 53.384 52.037 -0.264 0.000 0.661 339 A CB -0.923 17.968 19.000 -0.183 0.000 0.801 339 A HN 0.629 nan 8.150 nan 0.000 0.452 340 G N -0.030 108.690 108.800 -0.133 0.000 2.402 340 G HA2 -0.057 3.905 3.960 0.003 0.000 0.216 340 G HA3 -0.057 3.905 3.960 0.003 0.000 0.216 340 G C 1.217 176.071 174.900 -0.077 0.000 1.162 340 G CA 1.370 46.418 45.100 -0.086 0.000 0.777 340 G HN 1.031 nan 8.290 nan 0.000 0.539 341 S N -0.644 115.003 115.700 -0.088 0.000 2.499 341 S HA 0.426 4.897 4.470 0.003 0.000 0.238 341 S C -0.880 173.670 174.600 -0.083 0.000 1.205 341 S CA -0.605 57.556 58.200 -0.066 0.000 1.203 341 S CB 0.676 63.852 63.200 -0.039 0.000 0.954 341 S HN 0.145 nan 8.310 nan 0.000 0.484 342 D N 1.354 121.684 120.400 -0.117 0.000 2.591 342 D HA 0.158 4.800 4.640 0.003 0.000 0.222 342 D C 0.943 177.174 176.300 -0.115 0.000 1.360 342 D CA -0.038 53.880 54.000 -0.135 0.000 0.967 342 D CB 2.015 42.663 40.800 -0.254 0.000 1.456 342 D HN 0.240 nan 8.370 nan 0.000 0.588 343 S N 3.367 119.033 115.700 -0.056 0.000 2.383 343 S HA -0.223 4.249 4.470 0.003 0.000 0.229 343 S C 1.522 176.129 174.600 0.012 0.000 1.030 343 S CA 1.254 59.442 58.200 -0.021 0.000 1.002 343 S CB -0.040 63.158 63.200 -0.004 0.000 0.829 343 S HN 0.484 nan 8.310 nan 0.000 0.467 344 N N 2.224 120.935 118.700 0.018 0.000 2.171 344 N HA 0.134 4.876 4.740 0.003 0.000 0.184 344 N C 1.843 177.474 175.510 0.201 0.000 1.021 344 N CA 1.416 54.543 53.050 0.129 0.000 0.854 344 N CB -0.743 37.812 38.487 0.114 0.000 0.994 344 N HN 0.492 nan 8.380 nan 0.000 0.426 345 A N 0.489 123.215 122.820 -0.157 0.000 1.933 345 A HA -0.116 4.205 4.320 0.003 0.000 0.218 345 A C 2.243 179.776 177.584 -0.085 0.000 1.175 345 A CA 1.250 52.983 52.037 -0.507 0.000 0.628 345 A CB -0.578 17.692 19.000 -1.216 0.000 0.814 345 A HN 0.328 nan 8.150 nan 0.000 0.444 346 R N -0.647 119.810 120.500 -0.072 0.000 2.092 346 R HA -0.066 4.276 4.340 0.003 0.000 0.231 346 R C 2.323 178.651 176.300 0.046 0.000 1.119 346 R CA 1.196 57.284 56.100 -0.019 0.000 0.970 346 R CB -0.323 29.957 30.300 -0.033 0.000 0.864 346 R HN 0.480 nan 8.270 nan 0.000 0.440 347 A N 0.272 123.164 122.820 0.119 0.000 1.969 347 A HA -0.184 4.137 4.320 0.003 0.000 0.218 347 A C 1.872 179.528 177.584 0.121 0.000 1.169 347 A CA 1.080 53.215 52.037 0.162 0.000 0.635 347 A CB -0.655 18.505 19.000 0.267 0.000 0.810 347 A HN 0.495 nan 8.150 nan 0.000 0.445 348 F N 0.897 120.851 119.950 0.007 0.000 2.051 348 F HA -0.161 4.367 4.527 0.003 0.000 0.296 348 F C 1.819 177.475 175.800 -0.239 0.000 1.122 348 F CA 1.919 59.675 58.000 -0.407 0.000 1.201 348 F CB -0.481 38.469 39.000 -0.083 0.000 0.978 348 F HN 0.123 nan 8.300 nan 0.000 0.472 349 L N 0.258 121.412 121.223 -0.116 0.000 2.351 349 L HA -0.218 4.123 4.340 0.003 0.000 0.220 349 L C 2.478 179.217 176.870 -0.218 0.000 1.127 349 L CA 0.967 55.686 54.840 -0.202 0.000 0.786 349 L CB -1.165 40.885 42.059 -0.015 0.000 0.914 349 L HN 0.368 nan 8.230 nan 0.000 0.443 350 A N -1.146 121.572 122.820 -0.169 0.000 2.208 350 A HA 0.055 4.376 4.320 0.003 0.000 0.209 350 A C 1.113 178.609 177.584 -0.146 0.000 1.161 350 A CA 0.248 52.215 52.037 -0.116 0.000 0.782 350 A CB -0.365 18.606 19.000 -0.047 0.000 0.816 350 A HN 0.277 nan 8.150 nan 0.000 0.477 351 T N 1.260 115.657 114.554 -0.262 0.000 2.907 351 T HA 0.112 4.463 4.350 0.003 0.000 0.298 351 T C 0.783 175.370 174.700 -0.188 0.000 1.017 351 T CA -0.371 61.598 62.100 -0.218 0.000 1.118 351 T CB 0.619 69.293 68.868 -0.323 0.000 0.948 351 T HN 0.311 nan 8.240 nan 0.000 0.531 352 N N 1.311 119.949 118.700 -0.103 0.000 2.461 352 N HA -0.008 4.733 4.740 0.003 0.000 0.188 352 N C 0.476 175.925 175.510 -0.102 0.000 1.134 352 N CA 0.130 53.126 53.050 -0.090 0.000 0.878 352 N CB 0.294 38.749 38.487 -0.054 0.000 0.972 352 N HN 0.655 nan 8.380 nan 0.000 0.456 353 S N -0.856 114.772 115.700 -0.121 0.000 2.399 353 S HA 0.283 4.754 4.470 0.003 0.000 0.198 353 S C 0.737 175.219 174.600 -0.196 0.000 1.294 353 S CA -0.685 57.416 58.200 -0.165 0.000 1.237 353 S CB 0.545 63.623 63.200 -0.203 0.000 1.286 353 S HN -0.022 nan 8.310 nan 0.000 0.404 354 Q N 1.629 121.297 119.800 -0.221 0.000 2.050 354 Q HA -0.003 4.338 4.340 0.003 0.000 0.202 354 Q C 2.440 178.473 176.000 0.056 0.000 0.980 354 Q CA 1.667 57.295 55.803 -0.291 0.000 0.840 354 Q CB -0.535 27.895 28.738 -0.513 0.000 0.898 354 Q HN 0.809 nan 8.270 nan 0.000 0.424 355 A N 2.052 124.872 122.820 -0.001 0.000 1.870 355 A HA -0.381 3.940 4.320 0.003 0.000 0.219 355 A C 2.083 179.687 177.584 0.032 0.000 1.286 355 A CA 2.339 54.398 52.037 0.038 0.000 0.682 355 A CB -0.849 18.144 19.000 -0.012 0.000 0.844 355 A HN 0.261 nan 8.150 nan 0.000 0.460 356 K N -1.019 119.326 120.400 -0.091 0.000 2.144 356 K HA -0.250 4.072 4.320 0.003 0.000 0.209 356 K C 1.882 178.443 176.600 -0.064 0.000 1.047 356 K CA 2.349 58.549 56.287 -0.144 0.000 0.927 356 K CB -0.457 31.864 32.500 -0.299 0.000 0.716 356 K HN 0.749 nan 8.250 nan 0.000 0.454 357 H N -0.649 118.550 119.070 0.215 0.000 2.307 357 H HA -0.036 4.521 4.556 0.003 0.000 0.303 357 H C 2.195 177.806 175.328 0.472 0.000 1.073 357 H CA 1.704 58.021 56.048 0.447 0.000 1.338 357 H CB -0.565 29.564 29.762 0.612 0.000 1.389 357 H HN 0.052 nan 8.280 nan 0.000 0.503 358 V N 1.533 121.742 119.914 0.492 0.000 2.252 358 V HA -0.303 3.819 4.120 0.003 0.000 0.249 358 V C 2.613 178.855 176.094 0.245 0.000 1.056 358 V CA 2.254 64.746 62.300 0.321 0.000 1.022 358 V CB -0.578 31.411 31.823 0.277 0.000 0.641 358 V HN 0.310 nan 8.190 nan 0.000 0.445 359 K N 0.248 120.765 120.400 0.196 0.000 1.977 359 K HA -0.272 4.049 4.320 0.003 0.000 0.218 359 K C 1.973 178.681 176.600 0.180 0.000 1.051 359 K CA 2.341 58.711 56.287 0.138 0.000 0.953 359 K CB -0.487 32.062 32.500 0.082 0.000 0.727 359 K HN 0.462 nan 8.250 nan 0.000 0.445 360 D N 0.539 121.067 120.400 0.213 0.000 2.190 360 D HA -0.212 4.430 4.640 0.003 0.000 0.200 360 D C 2.051 178.655 176.300 0.507 0.000 0.992 360 D CA 1.221 55.387 54.000 0.277 0.000 0.854 360 D CB -0.695 40.171 40.800 0.110 0.000 0.936 360 D HN 0.378 nan 8.370 nan 0.000 0.462 361 C N 1.170 120.795 119.300 0.542 0.000 2.413 361 C HA -0.079 4.383 4.460 0.003 0.000 0.278 361 C C 2.917 177.997 174.990 0.151 0.000 1.224 361 C CA 1.594 60.779 59.018 0.279 0.000 1.732 361 C CB -1.049 26.769 27.740 0.130 0.000 2.050 361 C HN 0.356 nan 8.230 nan 0.000 0.463 362 A N 0.216 123.121 122.820 0.142 0.000 1.849 362 A HA -0.179 4.143 4.320 0.003 0.000 0.217 362 A C 2.288 179.912 177.584 0.067 0.000 1.202 362 A CA 3.151 55.239 52.037 0.085 0.000 0.629 362 A CB -1.730 17.315 19.000 0.076 0.000 0.834 362 A HN 0.661 nan 8.150 nan 0.000 0.447 363 T N -0.477 114.129 114.554 0.086 0.000 2.594 363 T HA -0.335 4.016 4.350 0.003 0.000 0.266 363 T C 1.883 176.674 174.700 0.151 0.000 1.070 363 T CA 2.472 64.614 62.100 0.069 0.000 1.166 363 T CB -0.376 68.570 68.868 0.130 0.000 0.862 363 T HN 0.382 nan 8.240 nan 0.000 0.436 364 M N 0.414 120.125 119.600 0.185 0.000 2.213 364 M HA -0.023 4.459 4.480 0.003 0.000 0.263 364 M C 2.072 178.237 176.300 -0.225 0.000 1.062 364 M CA 0.989 56.306 55.300 0.028 0.000 1.105 364 M CB -0.351 32.259 32.600 0.016 0.000 1.385 364 M HN 0.107 nan 8.290 nan 0.000 0.417 365 V N 0.931 120.803 119.914 -0.069 0.000 2.244 365 V HA -0.286 3.836 4.120 0.003 0.000 0.244 365 V C 2.387 178.513 176.094 0.055 0.000 1.042 365 V CA 2.258 64.560 62.300 0.004 0.000 1.006 365 V CB -1.016 30.836 31.823 0.048 0.000 0.641 365 V HN 0.525 nan 8.190 nan 0.000 0.446 366 R N -0.441 120.067 120.500 0.013 0.000 2.103 366 R HA -0.256 4.085 4.340 0.003 0.000 0.242 366 R C 2.189 178.510 176.300 0.035 0.000 1.142 366 R CA 2.165 58.265 56.100 -0.001 0.000 0.960 366 R CB -1.232 29.028 30.300 -0.066 0.000 0.858 366 R HN 0.492 nan 8.270 nan 0.000 0.439 367 H N 0.136 119.191 119.070 -0.025 0.000 2.400 367 H HA -0.197 4.361 4.556 0.003 0.000 0.295 367 H C 1.867 177.290 175.328 0.159 0.000 1.118 367 H CA 2.179 58.224 56.048 -0.005 0.000 1.256 367 H CB -0.324 29.354 29.762 -0.140 0.000 1.365 367 H HN 0.461 nan 8.280 nan 0.000 0.502 368 Y N -0.081 120.358 120.300 0.233 0.000 2.177 368 Y HA -0.103 4.448 4.550 0.003 0.000 0.291 368 Y C 2.956 178.970 175.900 0.190 0.000 1.117 368 Y CA -0.041 58.187 58.100 0.213 0.000 1.114 368 Y CB -0.218 38.421 38.460 0.299 0.000 1.017 368 Y HN -0.020 nan 8.280 nan 0.000 0.505 369 L N 0.229 121.647 121.223 0.324 0.000 2.089 369 L HA -0.311 4.031 4.340 0.003 0.000 0.213 369 L C 2.601 179.536 176.870 0.109 0.000 1.079 369 L CA 1.457 56.380 54.840 0.139 0.000 0.758 369 L CB -0.456 41.620 42.059 0.029 0.000 0.891 369 L HN 0.255 nan 8.230 nan 0.000 0.433 370 R N 0.150 120.718 120.500 0.113 0.000 2.064 370 R HA -0.120 4.221 4.340 0.003 0.000 0.228 370 R C 2.253 178.608 176.300 0.092 0.000 1.144 370 R CA 1.432 57.578 56.100 0.076 0.000 0.932 370 R CB -0.323 30.006 30.300 0.048 0.000 0.833 370 R HN 0.287 nan 8.270 nan 0.000 0.429 371 A N 0.573 123.472 122.820 0.132 0.000 2.172 371 A HA -0.147 4.175 4.320 0.003 0.000 0.216 371 A C 1.888 179.528 177.584 0.092 0.000 1.154 371 A CA 1.255 53.359 52.037 0.111 0.000 0.701 371 A CB -0.470 18.613 19.000 0.138 0.000 0.789 371 A HN 0.641 nan 8.150 nan 0.000 0.465 372 E N -0.416 119.850 120.200 0.110 0.000 2.015 372 E HA -0.144 4.208 4.350 0.003 0.000 0.191 372 E C 1.895 178.535 176.600 0.066 0.000 0.991 372 E CA 1.644 58.095 56.400 0.086 0.000 0.802 372 E CB -0.154 29.615 29.700 0.115 0.000 0.759 372 E HN 0.484 nan 8.360 nan 0.000 0.447 373 T N 1.428 116.023 114.554 0.069 0.000 2.674 373 T HA -0.168 4.183 4.350 0.003 0.000 0.265 373 T C 1.849 176.592 174.700 0.071 0.000 1.039 373 T CA 1.256 63.404 62.100 0.080 0.000 1.150 373 T CB -0.267 68.652 68.868 0.085 0.000 0.864 373 T HN 0.190 nan 8.240 nan 0.000 0.427 374 Q N 0.671 120.499 119.800 0.047 0.000 2.197 374 Q HA -0.179 4.163 4.340 0.003 0.000 0.211 374 Q C 2.623 178.636 176.000 0.022 0.000 0.993 374 Q CA 1.724 57.540 55.803 0.021 0.000 0.883 374 Q CB -0.587 28.165 28.738 0.023 0.000 0.916 374 Q HN 0.604 nan 8.270 nan 0.000 0.418 375 A N 0.577 123.417 122.820 0.035 0.000 1.972 375 A HA -0.086 4.235 4.320 0.003 0.000 0.219 375 A C 1.179 178.783 177.584 0.033 0.000 1.169 375 A CA 0.339 52.393 52.037 0.028 0.000 0.635 375 A CB -0.249 18.768 19.000 0.027 0.000 0.810 375 A HN 0.176 nan 8.150 nan 0.000 0.446 376 L N 0.303 121.558 121.223 0.053 0.000 2.453 376 L HA 0.093 4.434 4.340 0.003 0.000 0.274 376 L C 1.217 178.121 176.870 0.056 0.000 1.270 376 L CA 0.837 55.720 54.840 0.072 0.000 0.822 376 L CB -0.432 41.708 42.059 0.136 0.000 1.091 376 L HN 0.518 nan 8.230 nan 0.000 0.546 377 S N 0.051 115.795 115.700 0.073 0.000 2.704 377 S HA 0.365 4.837 4.470 0.003 0.000 0.305 377 S C 0.750 175.396 174.600 0.077 0.000 1.107 377 S CA -0.710 57.521 58.200 0.051 0.000 0.993 377 S CB 1.425 64.659 63.200 0.057 0.000 1.110 377 S HN 0.492 nan 8.310 nan 0.000 0.534 378 M N 1.422 121.039 119.600 0.028 0.000 2.144 378 M HA 0.079 4.561 4.480 0.003 0.000 0.260 378 M C -1.611 174.754 176.300 0.109 0.000 1.067 378 M CA 1.495 56.810 55.300 0.024 0.000 1.095 378 M CB -1.885 30.688 32.600 -0.045 0.000 1.365 378 M HN 0.545 nan 8.290 nan 0.000 0.406 379 P HA -0.003 nan 4.420 nan 0.000 0.210 379 P C 1.354 178.840 177.300 0.310 0.000 1.192 379 P CA 2.262 65.484 63.100 0.203 0.000 0.913 379 P CB -0.494 31.348 31.700 0.238 0.000 0.774 380 A N -0.682 122.279 122.820 0.235 0.000 1.894 380 A HA -0.330 3.992 4.320 0.003 0.000 0.220 380 A C 2.350 180.006 177.584 0.120 0.000 1.237 380 A CA 2.589 54.724 52.037 0.162 0.000 0.660 380 A CB -2.222 16.844 19.000 0.110 0.000 0.835 380 A HN 0.238 nan 8.150 nan 0.000 0.461 381 Y N 0.549 120.865 120.300 0.027 0.000 2.096 381 Y HA -0.286 4.266 4.550 0.003 0.000 0.278 381 Y C 2.081 177.952 175.900 -0.048 0.000 1.192 381 Y CA 2.205 60.287 58.100 -0.030 0.000 1.143 381 Y CB -0.303 38.121 38.460 -0.060 0.000 0.963 381 Y HN 0.347 nan 8.280 nan 0.000 0.505 382 I N -0.232 120.361 120.570 0.039 0.000 2.286 382 I HA -0.264 3.908 4.170 0.003 0.000 0.245 382 I C 2.505 178.657 176.117 0.058 0.000 1.104 382 I CA 1.528 62.809 61.300 -0.032 0.000 1.397 382 I CB -0.493 37.526 38.000 0.033 0.000 1.072 382 I HN 0.126 nan 8.210 nan 0.000 0.417 383 K N 1.385 121.910 120.400 0.209 0.000 2.063 383 K HA -0.198 4.123 4.320 0.003 0.000 0.208 383 K C 2.159 178.738 176.600 -0.036 0.000 1.048 383 K CA 1.680 58.024 56.287 0.095 0.000 0.928 383 K CB -0.116 32.411 32.500 0.045 0.000 0.713 383 K HN 0.316 nan 8.250 nan 0.000 0.442 384 A N 0.728 123.477 122.820 -0.119 0.000 2.014 384 A HA -0.061 4.261 4.320 0.003 0.000 0.218 384 A C 1.800 179.211 177.584 -0.289 0.000 1.163 384 A CA 0.865 52.786 52.037 -0.193 0.000 0.652 384 A CB -0.223 18.642 19.000 -0.226 0.000 0.808 384 A HN 0.157 nan 8.150 nan 0.000 0.449 385 R N -0.644 119.594 120.500 -0.436 0.000 2.280 385 R HA 0.001 4.342 4.340 0.003 0.000 0.207 385 R C 1.781 177.856 176.300 -0.373 0.000 1.043 385 R CA 0.870 56.615 56.100 -0.593 0.000 1.006 385 R CB -1.328 28.393 30.300 -0.965 0.000 0.885 385 R HN 0.640 nan 8.270 nan 0.000 0.467 386 C N 0.180 119.448 119.300 -0.053 0.000 2.544 386 C HA 0.071 4.533 4.460 0.003 0.000 0.280 386 C C 2.423 177.482 174.990 0.115 0.000 1.295 386 C CA 0.121 59.266 59.018 0.212 0.000 1.702 386 C CB -0.322 27.571 27.740 0.255 0.000 2.090 386 C HN 0.436 nan 8.230 nan 0.000 0.493 387 K N 0.802 121.217 120.400 0.024 0.000 2.089 387 K HA -0.184 4.138 4.320 0.003 0.000 0.210 387 K C 1.838 178.446 176.600 0.015 0.000 1.048 387 K CA 1.224 57.517 56.287 0.010 0.000 0.926 387 K CB -0.371 32.110 32.500 -0.031 0.000 0.714 387 K HN 0.347 nan 8.250 nan 0.000 0.448 388 L N 0.779 121.987 121.223 -0.025 0.000 2.187 388 L HA -0.087 4.254 4.340 0.003 0.000 0.213 388 L C 1.046 177.948 176.870 0.053 0.000 1.100 388 L CA 0.917 55.743 54.840 -0.023 0.000 0.765 388 L CB -1.279 40.720 42.059 -0.100 0.000 0.904 388 L HN 0.081 nan 8.230 nan 0.000 0.437 389 A N 0.748 123.642 122.820 0.123 0.000 2.473 389 A HA 0.327 4.649 4.320 0.003 0.000 0.282 389 A C 0.753 178.435 177.584 0.164 0.000 1.163 389 A CA 0.050 52.221 52.037 0.222 0.000 0.827 389 A CB -0.403 18.838 19.000 0.402 0.000 1.098 389 A HN 0.441 nan 8.150 nan 0.000 0.515 390 T N 0.356 114.992 114.554 0.138 0.000 2.952 390 T HA 0.846 5.198 4.350 0.003 0.000 0.286 390 T C 0.437 175.200 174.700 0.105 0.000 1.024 390 T CA 0.028 62.190 62.100 0.103 0.000 1.029 390 T CB 1.510 70.424 68.868 0.077 0.000 1.094 390 T HN 2.478 nan 8.240 nan 0.000 0.515 391 G N 0.190 109.040 108.800 0.083 0.000 2.655 391 G HA2 0.061 4.022 3.960 0.003 0.000 0.680 391 G HA3 0.061 4.022 3.960 0.003 0.000 0.680 391 G C -0.971 173.977 174.900 0.080 0.000 1.302 391 G CA -0.345 44.799 45.100 0.075 0.000 0.872 391 G HN 1.057 nan 8.290 nan 0.000 0.540 392 E N -0.435 119.806 120.200 0.067 0.000 2.199 392 E HA 0.706 5.057 4.350 0.003 0.000 0.269 392 E C 0.482 177.120 176.600 0.063 0.000 0.899 392 E CA -0.099 56.342 56.400 0.068 0.000 0.772 392 E CB 1.485 31.216 29.700 0.053 0.000 1.155 392 E HN 1.530 nan 8.360 nan 0.000 0.408 393 G N 1.192 110.037 108.800 0.074 0.000 2.570 393 G HA2 0.494 4.456 3.960 0.003 0.000 0.310 393 G HA3 0.494 4.456 3.960 0.003 0.000 0.310 393 G C -1.416 173.530 174.900 0.076 0.000 1.266 393 G CA -0.233 44.903 45.100 0.060 0.000 0.825 393 G HN 0.469 nan 8.290 nan 0.000 0.483 394 S N -1.286 114.450 115.700 0.060 0.000 2.542 394 S HA 0.394 4.866 4.470 0.003 0.000 0.276 394 S C 0.302 174.933 174.600 0.050 0.000 1.148 394 S CA 0.164 58.418 58.200 0.090 0.000 0.886 394 S CB 0.534 63.739 63.200 0.008 0.000 1.109 394 S HN 1.379 nan 8.310 nan 0.000 0.458 395 W N 4.597 125.919 121.300 0.036 0.000 2.359 395 W HA -0.106 4.555 4.660 0.003 0.000 0.275 395 W C 0.839 177.385 176.519 0.044 0.000 1.217 395 W CA 1.192 58.568 57.345 0.051 0.000 1.196 395 W CB -1.024 28.466 29.460 0.049 0.000 1.129 395 W HN 0.739 nan 8.180 nan 0.000 0.566 396 K N 1.079 120.937 120.400 -0.903 0.000 2.074 396 K HA -0.160 4.161 4.320 0.003 0.000 0.209 396 K C 2.379 178.808 176.600 -0.284 0.000 1.048 396 K CA 2.332 58.131 56.287 -0.812 0.000 0.926 396 K CB -0.452 31.652 32.500 -0.660 0.000 0.713 396 K HN -0.017 nan 8.250 nan 0.000 0.444 397 S N 1.169 116.780 115.700 -0.147 0.000 2.387 397 S HA -0.148 4.324 4.470 0.003 0.000 0.230 397 S C 1.939 176.477 174.600 -0.104 0.000 1.035 397 S CA 1.184 59.391 58.200 0.012 0.000 1.014 397 S CB -0.245 62.969 63.200 0.024 0.000 0.836 397 S HN 0.212 nan 8.310 nan 0.000 0.466 398 I N 0.675 121.151 120.570 -0.156 0.000 2.133 398 I HA -0.167 4.004 4.170 0.003 0.000 0.238 398 I C 2.324 178.501 176.117 0.100 0.000 1.074 398 I CA 0.772 61.976 61.300 -0.160 0.000 1.342 398 I CB -0.415 37.448 38.000 -0.228 0.000 1.053 398 I HN 0.242 nan 8.210 nan 0.000 0.404 399 L N 0.729 122.034 121.223 0.138 0.000 1.963 399 L HA -0.295 4.046 4.340 0.003 0.000 0.220 399 L C 2.491 179.437 176.870 0.127 0.000 1.076 399 L CA 2.487 57.425 54.840 0.163 0.000 0.772 399 L CB -1.206 40.861 42.059 0.013 0.000 0.892 399 L HN 0.234 nan 8.230 nan 0.000 0.435 400 T N -0.207 114.391 114.554 0.074 0.000 2.624 400 T HA -0.348 4.003 4.350 0.003 0.000 0.266 400 T C 1.600 176.422 174.700 0.202 0.000 1.050 400 T CA 2.420 64.623 62.100 0.172 0.000 1.163 400 T CB -0.867 68.204 68.868 0.339 0.000 0.861 400 T HN 0.482 nan 8.240 nan 0.000 0.443 401 F N 0.798 120.647 119.950 -0.169 0.000 2.102 401 F HA -0.034 4.494 4.527 0.002 0.000 0.298 401 F C 1.897 177.526 175.800 -0.284 0.000 1.105 401 F CA 1.030 58.755 58.000 -0.458 0.000 1.239 401 F CB -0.597 37.704 39.000 -1.164 0.000 0.991 401 F HN 0.092 nan 8.300 nan 0.000 0.474 402 F N 0.869 120.641 119.950 -0.297 0.000 2.102 402 F HA -0.220 4.309 4.527 0.003 0.000 0.298 402 F C 2.293 177.929 175.800 -0.273 0.000 1.105 402 F CA 1.944 59.744 58.000 -0.332 0.000 1.239 402 F CB -1.128 37.825 39.000 -0.078 0.000 0.991 402 F HN -0.026 nan 8.300 nan 0.000 0.474 403 N N -0.767 117.971 118.700 0.062 0.000 2.061 403 N HA -0.284 4.458 4.740 0.003 0.000 0.193 403 N C 1.762 177.240 175.510 -0.053 0.000 1.030 403 N CA 1.545 54.606 53.050 0.018 0.000 0.856 403 N CB -0.838 37.680 38.487 0.052 0.000 1.023 403 N HN 0.390 nan 8.380 nan 0.000 0.424 404 Y N 0.897 121.078 120.300 -0.199 0.000 2.256 404 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 404 Y C 1.495 177.176 175.900 -0.365 0.000 1.155 404 Y CA 1.254 59.218 58.100 -0.226 0.000 1.203 404 Y CB 0.108 38.471 38.460 -0.163 0.000 0.980 404 Y HN 0.089 nan 8.280 nan 0.000 0.530 405 Q N 0.798 120.383 119.800 -0.358 0.000 2.365 405 Q HA -0.012 4.330 4.340 0.003 0.000 0.203 405 Q C -0.142 175.682 176.000 -0.294 0.000 0.929 405 Q CA 0.386 55.905 55.803 -0.474 0.000 0.948 405 Q CB -0.298 27.821 28.738 -1.032 0.000 1.043 405 Q HN 0.574 nan 8.270 nan 0.000 0.505 406 N N 0.317 118.883 118.700 -0.224 0.000 2.783 406 N HA -0.186 4.556 4.740 0.003 0.000 0.247 406 N C -0.899 174.552 175.510 -0.098 0.000 1.089 406 N CA 0.651 53.614 53.050 -0.145 0.000 0.690 406 N CB -1.312 37.089 38.487 -0.143 0.000 0.991 406 N HN 0.309 nan 8.380 nan 0.000 0.552 407 I N 0.598 121.132 120.570 -0.060 0.000 2.499 407 I HA 0.180 4.352 4.170 0.003 0.000 0.288 407 I C 0.307 176.445 176.117 0.035 0.000 1.048 407 I CA -0.662 60.634 61.300 -0.006 0.000 1.062 407 I CB 1.966 40.024 38.000 0.096 0.000 1.238 407 I HN -0.100 nan 8.210 nan 0.000 0.426 408 E N 4.646 124.841 120.200 -0.008 0.000 2.257 408 E HA 0.042 4.394 4.350 0.003 0.000 0.278 408 E C 0.751 177.360 176.600 0.015 0.000 1.049 408 E CA -0.347 56.057 56.400 0.008 0.000 0.876 408 E CB 1.581 31.275 29.700 -0.011 0.000 1.035 408 E HN 0.450 nan 8.360 nan 0.000 0.419 409 L N 5.006 126.255 121.223 0.043 0.000 2.064 409 L HA -0.261 4.081 4.340 0.003 0.000 0.216 409 L C 1.903 178.810 176.870 0.061 0.000 1.077 409 L CA 1.702 56.566 54.840 0.041 0.000 0.766 409 L CB -0.317 41.824 42.059 0.136 0.000 0.890 409 L HN 0.770 nan 8.230 nan 0.000 0.435 410 I N -1.547 119.047 120.570 0.039 0.000 2.423 410 I HA -0.359 3.813 4.170 0.003 0.000 0.254 410 I C 1.972 178.097 176.117 0.013 0.000 1.151 410 I CA 1.715 63.025 61.300 0.017 0.000 1.421 410 I CB -0.128 37.874 38.000 0.004 0.000 1.079 410 I HN 0.373 nan 8.210 nan 0.000 0.431 411 T N 0.738 115.297 114.554 0.009 0.000 2.732 411 T HA -0.181 4.171 4.350 0.003 0.000 0.261 411 T C 1.467 176.233 174.700 0.109 0.000 1.040 411 T CA 1.686 63.781 62.100 -0.008 0.000 1.145 411 T CB -0.412 68.385 68.868 -0.118 0.000 0.866 411 T HN 0.435 nan 8.240 nan 0.000 0.427 412 F N 2.129 122.089 119.950 0.017 0.000 2.031 412 F HA -0.059 4.469 4.527 0.003 0.000 0.295 412 F C 2.041 177.926 175.800 0.142 0.000 1.133 412 F CA 0.959 59.099 58.000 0.234 0.000 1.188 412 F CB -0.852 37.984 39.000 -0.274 0.000 0.974 412 F HN 0.066 nan 8.300 nan 0.000 0.473 413 I N 0.857 121.371 120.570 -0.094 0.000 2.143 413 I HA -0.455 3.717 4.170 0.003 0.000 0.245 413 I C 2.115 178.149 176.117 -0.138 0.000 1.068 413 I CA 1.851 63.063 61.300 -0.146 0.000 1.326 413 I CB -0.772 37.212 38.000 -0.025 0.000 1.028 413 I HN 0.315 nan 8.210 nan 0.000 0.412 414 N N 0.616 119.282 118.700 -0.057 0.000 2.309 414 N HA -0.081 4.660 4.740 0.003 0.000 0.182 414 N C 1.789 177.291 175.510 -0.013 0.000 1.018 414 N CA 1.412 54.445 53.050 -0.028 0.000 0.876 414 N CB -0.071 38.414 38.487 -0.003 0.000 0.972 414 N HN 0.417 nan 8.380 nan 0.000 0.434 415 A N 0.907 123.722 122.820 -0.010 0.000 1.874 415 A HA -0.010 4.311 4.320 0.003 0.000 0.214 415 A C 2.156 179.705 177.584 -0.059 0.000 1.189 415 A CA 0.501 52.550 52.037 0.020 0.000 0.615 415 A CB -0.699 18.381 19.000 0.133 0.000 0.830 415 A HN 0.177 nan 8.150 nan 0.000 0.443 416 L N 0.391 121.450 121.223 -0.274 0.000 2.129 416 L HA -0.202 4.139 4.340 0.003 0.000 0.212 416 L C 2.226 179.126 176.870 0.049 0.000 1.087 416 L CA 2.566 57.270 54.840 -0.226 0.000 0.757 416 L CB -0.602 41.128 42.059 -0.549 0.000 0.896 416 L HN 0.506 nan 8.230 nan 0.000 0.434 417 K N -0.979 119.419 120.400 -0.004 0.000 1.985 417 K HA -0.197 4.124 4.320 0.003 0.000 0.210 417 K C 2.025 178.669 176.600 0.074 0.000 1.047 417 K CA 1.942 58.246 56.287 0.030 0.000 0.932 417 K CB -0.224 32.270 32.500 -0.012 0.000 0.716 417 K HN 0.298 nan 8.250 nan 0.000 0.439 418 L N -0.144 121.127 121.223 0.081 0.000 2.201 418 L HA -0.112 4.230 4.340 0.003 0.000 0.212 418 L C 2.065 179.027 176.870 0.153 0.000 1.105 418 L CA 1.252 56.146 54.840 0.090 0.000 0.775 418 L CB -0.581 41.524 42.059 0.077 0.000 0.913 418 L HN 0.403 nan 8.230 nan 0.000 0.440 419 W N 0.539 121.827 121.300 -0.020 0.000 2.348 419 W HA -0.195 4.467 4.660 0.002 0.000 0.324 419 W C 2.308 178.824 176.519 -0.006 0.000 1.209 419 W CA 1.614 58.953 57.345 -0.008 0.000 1.275 419 W CB -0.481 28.974 29.460 -0.007 0.000 1.175 419 W HN -0.031 nan 8.180 nan 0.000 0.461 420 L N 0.862 122.214 121.223 0.216 0.000 2.064 420 L HA -0.317 4.024 4.340 0.003 0.000 0.216 420 L C 2.273 179.073 176.870 -0.117 0.000 1.077 420 L CA 1.842 56.657 54.840 -0.043 0.000 0.766 420 L CB -1.038 41.107 42.059 0.142 0.000 0.890 420 L HN 0.026 nan 8.230 nan 0.000 0.435 421 K N 0.447 120.824 120.400 -0.038 0.000 2.555 421 K HA 0.032 4.354 4.320 0.003 0.000 0.193 421 K C 1.063 177.613 176.600 -0.083 0.000 1.032 421 K CA 0.573 56.828 56.287 -0.053 0.000 1.004 421 K CB -0.238 32.252 32.500 -0.018 0.000 0.804 421 K HN 0.446 nan 8.250 nan 0.000 0.496 422 G N 2.848 111.565 108.800 -0.138 0.000 2.412 422 G HA2 -0.260 3.701 3.960 0.003 0.000 0.297 422 G HA3 -0.260 3.701 3.960 0.003 0.000 0.297 422 G C 0.066 174.922 174.900 -0.074 0.000 0.965 422 G CA 0.131 45.139 45.100 -0.152 0.000 1.134 422 G HN 0.306 nan 8.290 nan 0.000 0.511 423 I N 0.473 121.026 120.570 -0.028 0.000 2.474 423 I HA 0.183 4.355 4.170 0.003 0.000 0.287 423 I C -1.578 174.528 176.117 -0.019 0.000 1.048 423 I CA -2.304 58.984 61.300 -0.019 0.000 1.383 423 I CB 0.925 38.926 38.000 0.002 0.000 1.412 423 I HN -0.047 nan 8.210 nan 0.000 0.531 424 P HA -0.064 nan 4.420 nan 0.000 0.263 424 P C -0.033 177.250 177.300 -0.029 0.000 1.175 424 P CA 0.435 63.493 63.100 -0.070 0.000 0.761 424 P CB 0.292 31.919 31.700 -0.122 0.000 0.794 425 K N 0.245 120.638 120.400 -0.012 0.000 3.606 425 K HA -0.254 4.068 4.320 0.003 0.000 0.289 425 K C 0.530 177.160 176.600 0.050 0.000 1.221 425 K CA 1.480 57.776 56.287 0.014 0.000 1.028 425 K CB -1.158 31.335 32.500 -0.011 0.000 1.299 425 K HN 0.336 nan 8.250 nan 0.000 0.454 426 K N 0.837 121.273 120.400 0.061 0.000 2.593 426 K HA 0.177 4.499 4.320 0.003 0.000 0.208 426 K C 0.510 177.216 176.600 0.177 0.000 1.051 426 K CA -0.086 56.264 56.287 0.105 0.000 1.111 426 K CB 0.262 32.812 32.500 0.084 0.000 0.849 426 K HN 0.192 nan 8.250 nan 0.000 0.479 427 N N 0.054 118.849 118.700 0.159 0.000 2.270 427 N HA 0.010 4.751 4.740 0.003 0.000 0.198 427 N C -1.149 174.558 175.510 0.329 0.000 1.117 427 N CA 0.065 53.222 53.050 0.178 0.000 0.845 427 N CB 0.445 38.961 38.487 0.047 0.000 0.980 427 N HN 0.111 nan 8.380 nan 0.000 0.486 428 C N 1.444 120.941 119.300 0.328 0.000 2.432 428 C HA 0.497 4.959 4.460 0.003 0.000 0.334 428 C C -0.856 174.243 174.990 0.180 0.000 1.155 428 C CA -0.781 58.419 59.018 0.304 0.000 1.335 428 C CB -0.156 27.717 27.740 0.221 0.000 1.964 428 C HN 0.169 nan 8.230 nan 0.000 0.444 429 L N 6.183 127.467 121.223 0.102 0.000 2.295 429 L HA 0.637 4.979 4.340 0.003 0.000 0.281 429 L C 0.597 177.482 176.870 0.025 0.000 1.018 429 L CA -0.098 54.681 54.840 -0.101 0.000 0.841 429 L CB 1.084 42.919 42.059 -0.374 0.000 1.218 429 L HN 0.805 nan 8.230 nan 0.000 0.424 430 A N 3.640 126.448 122.820 -0.021 0.000 2.303 430 A HA 0.794 5.116 4.320 0.003 0.000 0.317 430 A C -0.961 176.555 177.584 -0.114 0.000 1.149 430 A CA -0.238 51.857 52.037 0.096 0.000 0.822 430 A CB 0.475 19.574 19.000 0.165 0.000 1.131 430 A HN 0.572 nan 8.150 nan 0.000 0.493 431 F N 1.955 121.839 119.950 -0.110 0.000 2.513 431 F HA 0.460 4.989 4.527 0.002 0.000 0.358 431 F C -0.136 175.572 175.800 -0.152 0.000 1.118 431 F CA -0.135 57.716 58.000 -0.248 0.000 1.037 431 F CB 1.393 40.100 39.000 -0.490 0.000 1.276 431 F HN 0.330 nan 8.300 nan 0.000 0.446 432 I N 2.309 122.887 120.570 0.013 0.000 2.562 432 I HA 0.909 5.081 4.170 0.003 0.000 0.301 432 I C 0.305 176.469 176.117 0.079 0.000 1.003 432 I CA -0.683 60.653 61.300 0.059 0.000 1.127 432 I CB 2.051 40.082 38.000 0.051 0.000 1.304 432 I HN 0.667 nan 8.210 nan 0.000 0.446 433 G N 4.560 113.417 108.800 0.094 0.000 2.338 433 G HA2 0.384 4.346 3.960 0.003 0.000 0.295 433 G HA3 0.384 4.346 3.960 0.003 0.000 0.295 433 G C -3.364 171.600 174.900 0.107 0.000 1.461 433 G CA -0.780 44.394 45.100 0.124 0.000 0.817 433 G HN 0.243 nan 8.290 nan 0.000 0.556 434 P HA 0.276 nan 4.420 nan 0.000 0.272 434 P C -2.243 175.114 177.300 0.095 0.000 1.240 434 P CA -0.938 62.214 63.100 0.085 0.000 0.791 434 P CB 0.183 31.929 31.700 0.076 0.000 0.978 435 P HA -0.125 nan 4.420 nan 0.000 0.267 435 P C -0.290 177.064 177.300 0.090 0.000 1.200 435 P CA 0.588 63.734 63.100 0.078 0.000 0.772 435 P CB 0.090 31.827 31.700 0.061 0.000 0.855 436 N N -0.055 118.701 118.700 0.093 0.000 2.783 436 N HA -0.107 4.635 4.740 0.003 0.000 0.247 436 N C 0.442 176.038 175.510 0.144 0.000 1.089 436 N CA 1.367 54.477 53.050 0.101 0.000 0.690 436 N CB -1.911 36.624 38.487 0.080 0.000 0.991 436 N HN 0.677 nan 8.380 nan 0.000 0.552 437 T N -3.985 110.686 114.554 0.195 0.000 3.129 437 T HA 0.444 4.796 4.350 0.003 0.000 0.267 437 T C 1.178 176.139 174.700 0.435 0.000 1.018 437 T CA 0.729 63.002 62.100 0.289 0.000 0.903 437 T CB 0.741 69.802 68.868 0.322 0.000 1.067 437 T HN 0.713 nan 8.240 nan 0.000 0.549 438 G N 1.864 110.849 108.800 0.308 0.000 2.160 438 G HA2 -0.294 3.667 3.960 0.003 0.000 0.244 438 G HA3 -0.294 3.667 3.960 0.003 0.000 0.244 438 G C 0.704 175.765 174.900 0.269 0.000 1.022 438 G CA 0.520 45.778 45.100 0.262 0.000 0.741 438 G HN 0.563 nan 8.290 nan 0.000 0.508 439 K N 0.108 120.621 120.400 0.189 0.000 2.007 439 K HA 0.032 4.353 4.320 0.003 0.000 0.206 439 K C 2.695 179.214 176.600 -0.135 0.000 1.047 439 K CA 1.536 57.796 56.287 -0.044 0.000 0.937 439 K CB -0.254 32.214 32.500 -0.053 0.000 0.718 439 K HN 0.295 nan 8.250 nan 0.000 0.438 440 S N 1.083 116.743 115.700 -0.066 0.000 2.399 440 S HA -0.127 4.344 4.470 0.003 0.000 0.231 440 S C 1.755 176.298 174.600 -0.095 0.000 1.022 440 S CA 0.983 59.136 58.200 -0.077 0.000 0.983 440 S CB -0.126 63.056 63.200 -0.030 0.000 0.803 440 S HN 0.271 nan 8.310 nan 0.000 0.480 441 M N 1.502 121.048 119.600 -0.090 0.000 2.065 441 M HA -0.102 4.380 4.480 0.003 0.000 0.259 441 M C 2.108 178.296 176.300 -0.186 0.000 1.071 441 M CA 1.720 56.940 55.300 -0.133 0.000 1.109 441 M CB -0.995 31.505 32.600 -0.168 0.000 1.313 441 M HN 0.369 nan 8.290 nan 0.000 0.408 442 L N 0.743 121.814 121.223 -0.253 0.000 1.955 442 L HA -0.219 4.123 4.340 0.003 0.000 0.213 442 L C 2.644 179.401 176.870 -0.187 0.000 1.072 442 L CA 2.173 56.861 54.840 -0.255 0.000 0.755 442 L CB -1.312 40.594 42.059 -0.255 0.000 0.888 442 L HN 0.507 nan 8.230 nan 0.000 0.432 443 C N 0.069 119.157 119.300 -0.352 0.000 2.385 443 C HA -0.228 4.233 4.460 0.003 0.000 0.275 443 C C 2.664 177.569 174.990 -0.142 0.000 1.207 443 C CA 1.419 60.236 59.018 -0.335 0.000 1.760 443 C CB -1.601 25.898 27.740 -0.401 0.000 2.051 443 C HN 0.644 nan 8.230 nan 0.000 0.467 444 N N 0.703 119.350 118.700 -0.089 0.000 2.036 444 N HA -0.181 4.561 4.740 0.003 0.000 0.195 444 N C 1.999 177.535 175.510 0.045 0.000 1.037 444 N CA 2.086 55.130 53.050 -0.011 0.000 0.855 444 N CB -0.335 38.149 38.487 -0.005 0.000 1.033 444 N HN 0.688 nan 8.380 nan 0.000 0.423 445 S N 1.372 117.102 115.700 0.050 0.000 2.374 445 S HA -0.168 4.304 4.470 0.003 0.000 0.227 445 S C 2.063 176.749 174.600 0.143 0.000 1.037 445 S CA 0.997 59.290 58.200 0.154 0.000 1.024 445 S CB -0.568 62.763 63.200 0.218 0.000 0.861 445 S HN 0.301 nan 8.310 nan 0.000 0.456 446 L N 0.714 121.900 121.223 -0.061 0.000 2.109 446 L HA 0.159 4.501 4.340 0.003 0.000 0.207 446 L C 2.296 179.075 176.870 -0.152 0.000 1.086 446 L CA 1.376 55.865 54.840 -0.586 0.000 0.760 446 L CB -0.516 41.061 42.059 -0.804 0.000 0.910 446 L HN 0.284 nan 8.230 nan 0.000 0.437 447 I N -0.423 120.131 120.570 -0.026 0.000 2.252 447 I HA -0.288 3.883 4.170 0.003 0.000 0.245 447 I C 2.580 178.741 176.117 0.073 0.000 1.102 447 I CA 1.530 62.857 61.300 0.046 0.000 1.385 447 I CB -1.295 36.730 38.000 0.043 0.000 1.064 447 I HN 0.516 nan 8.210 nan 0.000 0.414 448 H N 0.545 119.628 119.070 0.022 0.000 2.319 448 H HA -0.274 4.283 4.556 0.003 0.000 0.299 448 H C 2.230 177.588 175.328 0.050 0.000 1.092 448 H CA 2.089 58.162 56.048 0.041 0.000 1.302 448 H CB -0.520 29.282 29.762 0.068 0.000 1.373 448 H HN 0.288 nan 8.280 nan 0.000 0.497 449 F N 1.157 121.213 119.950 0.177 0.000 2.134 449 F HA -0.112 4.416 4.527 0.002 0.000 0.299 449 F C 2.225 178.020 175.800 -0.009 0.000 1.097 449 F CA 1.076 59.146 58.000 0.117 0.000 1.264 449 F CB -0.553 38.486 39.000 0.066 0.000 1.001 449 F HN 0.088 nan 8.300 nan 0.000 0.479 450 L N 0.479 121.619 121.223 -0.139 0.000 2.552 450 L HA 0.170 4.512 4.340 0.003 0.000 0.227 450 L C 1.275 178.105 176.870 -0.067 0.000 1.146 450 L CA 0.505 55.251 54.840 -0.156 0.000 0.858 450 L CB -1.187 40.920 42.059 0.080 0.000 0.969 450 L HN 0.389 nan 8.230 nan 0.000 0.451 451 G N 0.859 109.577 108.800 -0.137 0.000 2.370 451 G HA2 -0.167 3.795 3.960 0.003 0.000 0.293 451 G HA3 -0.167 3.795 3.960 0.003 0.000 0.293 451 G C 0.316 175.197 174.900 -0.032 0.000 0.992 451 G CA 0.152 45.173 45.100 -0.132 0.000 1.247 451 G HN 0.495 nan 8.290 nan 0.000 0.505 452 G N -0.591 108.188 108.800 -0.034 0.000 2.667 452 G HA2 0.918 4.879 3.960 0.003 0.000 0.310 452 G HA3 0.918 4.879 3.960 0.003 0.000 0.310 452 G C 0.207 175.085 174.900 -0.037 0.000 1.259 452 G CA 0.296 45.376 45.100 -0.034 0.000 1.019 452 G HN 1.539 nan 8.290 nan 0.000 0.496 453 S N -1.414 114.262 115.700 -0.041 0.000 2.565 453 S HA 0.605 5.077 4.470 0.003 0.000 0.290 453 S C -0.630 173.962 174.600 -0.013 0.000 1.150 453 S CA -0.685 57.495 58.200 -0.034 0.000 1.058 453 S CB 1.894 65.062 63.200 -0.053 0.000 1.032 453 S HN 0.497 nan 8.310 nan 0.000 0.510 454 V N 3.942 123.857 119.914 0.002 0.000 2.311 454 V HA 0.291 4.413 4.120 0.003 0.000 0.275 454 V C -0.071 176.047 176.094 0.041 0.000 1.022 454 V CA -0.732 61.584 62.300 0.026 0.000 0.830 454 V CB 0.520 32.364 31.823 0.036 0.000 1.012 454 V HN 0.796 nan 8.190 nan 0.000 0.452 455 L N 3.644 124.899 121.223 0.053 0.000 2.331 455 L HA 0.509 4.851 4.340 0.003 0.000 0.278 455 L C 0.436 177.457 176.870 0.250 0.000 1.106 455 L CA 0.034 54.937 54.840 0.106 0.000 0.824 455 L CB 0.611 42.656 42.059 -0.023 0.000 1.142 455 L HN 0.473 nan 8.230 nan 0.000 0.443 456 S N 1.891 117.754 115.700 0.271 0.000 2.554 456 S HA 0.286 4.757 4.470 0.003 0.000 0.278 456 S C 0.141 174.964 174.600 0.372 0.000 1.242 456 S CA -0.489 57.856 58.200 0.243 0.000 1.051 456 S CB 1.446 64.731 63.200 0.141 0.000 0.986 456 S HN 0.585 nan 8.310 nan 0.000 0.502 457 F N 1.985 121.977 119.950 0.070 0.000 2.693 457 F HA 0.366 4.894 4.527 0.002 0.000 0.303 457 F C 1.727 177.379 175.800 -0.246 0.000 1.097 457 F CA -0.218 57.635 58.000 -0.245 0.000 1.330 457 F CB -0.300 38.443 39.000 -0.427 0.000 1.067 457 F HN 0.700 nan 8.300 nan 0.000 0.565 458 A N 0.156 122.919 122.820 -0.095 0.000 2.066 458 A HA -0.117 4.204 4.320 0.003 0.000 0.218 458 A C 1.906 179.435 177.584 -0.091 0.000 1.157 458 A CA 1.428 53.426 52.037 -0.064 0.000 0.670 458 A CB -0.542 18.462 19.000 0.006 0.000 0.804 458 A HN 0.436 nan 8.150 nan 0.000 0.453 459 N N 0.645 119.265 118.700 -0.133 0.000 2.142 459 N HA -0.196 4.546 4.740 0.003 0.000 0.186 459 N C 1.561 176.865 175.510 -0.344 0.000 1.023 459 N CA 1.480 54.459 53.050 -0.119 0.000 0.852 459 N CB -0.985 37.545 38.487 0.072 0.000 0.998 459 N HN 0.818 nan 8.380 nan 0.000 0.424 460 H N 1.797 120.283 119.070 -0.973 0.000 2.436 460 H HA -0.286 4.271 4.556 0.002 0.000 0.275 460 H C 1.091 176.044 175.328 -0.625 0.000 1.142 460 H CA 2.123 57.310 56.048 -1.434 0.000 1.083 460 H CB -0.885 27.329 29.762 -2.581 0.000 1.349 460 H HN 0.269 nan 8.280 nan 0.000 0.468 461 K N 0.573 120.342 120.400 -1.052 0.000 2.127 461 K HA -0.074 4.248 4.320 0.003 0.000 0.208 461 K C 1.132 177.582 176.600 -0.251 0.000 1.047 461 K CA 1.215 57.120 56.287 -0.636 0.000 0.927 461 K CB -0.081 32.145 32.500 -0.456 0.000 0.716 461 K HN 0.228 nan 8.250 nan 0.000 0.450 462 S N 0.820 116.431 115.700 -0.150 0.000 2.438 462 S HA 0.067 4.539 4.470 0.003 0.000 0.316 462 S C 0.781 175.440 174.600 0.099 0.000 1.084 462 S CA -0.945 57.287 58.200 0.054 0.000 1.107 462 S CB 0.592 63.865 63.200 0.122 0.000 0.981 462 S HN 0.349 nan 8.310 nan 0.000 0.466 463 H N 4.294 123.306 119.070 -0.098 0.000 2.566 463 H HA -0.052 4.505 4.556 0.003 0.000 0.285 463 H C 0.520 175.786 175.328 -0.104 0.000 1.041 463 H CA 0.736 56.752 56.048 -0.054 0.000 1.207 463 H CB -0.543 29.077 29.762 -0.237 0.000 1.353 463 H HN 0.638 nan 8.280 nan 0.000 0.604 464 F N 0.954 120.750 119.950 -0.257 0.000 2.780 464 F HA 0.015 4.543 4.527 0.003 0.000 0.299 464 F C 1.901 177.646 175.800 -0.092 0.000 1.146 464 F CA -0.345 57.496 58.000 -0.265 0.000 1.428 464 F CB -0.379 38.452 39.000 -0.282 0.000 1.115 464 F HN 0.369 nan 8.300 nan 0.000 0.583 465 W N 0.234 121.508 121.300 -0.042 0.000 2.874 465 W HA 0.011 4.674 4.660 0.004 0.000 0.242 465 W C -0.085 176.412 176.519 -0.037 0.000 1.285 465 W CA 0.513 57.822 57.345 -0.059 0.000 1.379 465 W CB -1.196 28.177 29.460 -0.145 0.000 1.137 465 W HN 0.170 nan 8.180 nan 0.000 0.683 466 L N 0.800 121.750 121.223 -0.456 0.000 3.135 466 L HA 0.269 4.610 4.340 0.003 0.000 0.279 466 L C 2.380 179.099 176.870 -0.251 0.000 1.200 466 L CA 0.384 54.893 54.840 -0.551 0.000 1.016 466 L CB -0.351 41.315 42.059 -0.655 0.000 1.391 466 L HN -0.112 nan 8.230 nan 0.000 0.588 467 A N 0.427 123.180 122.820 -0.112 0.000 1.986 467 A HA -0.212 4.110 4.320 0.003 0.000 0.220 467 A C 2.346 179.878 177.584 -0.086 0.000 1.171 467 A CA 2.277 54.283 52.037 -0.052 0.000 0.640 467 A CB -0.367 18.632 19.000 -0.002 0.000 0.811 467 A HN 0.448 nan 8.150 nan 0.000 0.451 468 S N 0.407 116.040 115.700 -0.112 0.000 2.400 468 S HA -0.134 4.337 4.470 0.003 0.000 0.232 468 S C 1.510 176.040 174.600 -0.117 0.000 1.025 468 S CA 1.399 59.534 58.200 -0.107 0.000 0.993 468 S CB -0.570 62.563 63.200 -0.112 0.000 0.808 468 S HN 0.558 nan 8.310 nan 0.000 0.478 469 L N 0.783 121.920 121.223 -0.143 0.000 2.642 469 L HA -0.007 4.335 4.340 0.003 0.000 0.236 469 L C 2.259 179.067 176.870 -0.103 0.000 1.169 469 L CA 0.643 55.405 54.840 -0.131 0.000 0.851 469 L CB -0.630 41.341 42.059 -0.147 0.000 0.968 469 L HN 0.378 nan 8.230 nan 0.000 0.453 470 A N -1.397 121.371 122.820 -0.087 0.000 2.267 470 A HA 0.028 4.349 4.320 0.003 0.000 0.213 470 A C 1.202 178.744 177.584 -0.071 0.000 1.192 470 A CA 0.428 52.424 52.037 -0.068 0.000 0.851 470 A CB 0.023 18.994 19.000 -0.048 0.000 0.881 470 A HN 0.271 nan 8.150 nan 0.000 0.494 471 D N -0.810 119.541 120.400 -0.083 0.000 3.094 471 D HA 0.121 4.762 4.640 0.003 0.000 0.267 471 D C 0.978 177.207 176.300 -0.119 0.000 1.542 471 D CA 1.455 55.404 54.000 -0.084 0.000 1.157 471 D CB -0.516 40.242 40.800 -0.069 0.000 1.098 471 D HN 0.304 nan 8.370 nan 0.000 0.340 472 T N -0.026 114.454 114.554 -0.123 0.000 2.848 472 T HA -0.028 4.324 4.350 0.003 0.000 0.340 472 T C 0.911 175.472 174.700 -0.232 0.000 1.091 472 T CA 0.081 62.086 62.100 -0.158 0.000 1.123 472 T CB 0.645 69.438 68.868 -0.125 0.000 1.042 472 T HN -0.048 nan 8.240 nan 0.000 0.544 473 R N 0.908 121.208 120.500 -0.334 0.000 2.300 473 R HA 0.526 4.868 4.340 0.003 0.000 0.199 473 R C 0.584 176.677 176.300 -0.344 0.000 0.920 473 R CA 0.488 56.323 56.100 -0.442 0.000 1.046 473 R CB -0.559 29.243 30.300 -0.831 0.000 0.984 473 R HN 0.909 nan 8.270 nan 0.000 0.493 474 A N -0.030 122.653 122.820 -0.230 0.000 2.560 474 A HA 0.702 5.024 4.320 0.003 0.000 0.300 474 A C -1.415 176.141 177.584 -0.047 0.000 1.062 474 A CA -0.285 51.657 52.037 -0.159 0.000 0.767 474 A CB 1.088 20.011 19.000 -0.128 0.000 1.288 474 A HN 0.133 nan 8.150 nan 0.000 0.396 475 A N 1.672 124.491 122.820 -0.001 0.000 2.346 475 A HA 0.932 5.254 4.320 0.003 0.000 0.313 475 A C -0.958 176.680 177.584 0.089 0.000 1.140 475 A CA -0.641 51.407 52.037 0.018 0.000 0.826 475 A CB 1.494 20.478 19.000 -0.027 0.000 1.332 475 A HN 2.005 nan 8.150 nan 0.000 0.457 476 L N 1.786 123.049 121.223 0.067 0.000 2.491 476 L HA 0.485 4.827 4.340 0.003 0.000 0.267 476 L C -1.629 175.284 176.870 0.072 0.000 0.971 476 L CA -0.374 54.510 54.840 0.073 0.000 0.857 476 L CB 1.257 43.340 42.059 0.040 0.000 1.226 476 L HN 0.403 nan 8.230 nan 0.000 0.408 477 V N 4.343 124.312 119.914 0.093 0.000 2.356 477 V HA 0.125 4.247 4.120 0.003 0.000 0.258 477 V C 0.276 176.391 176.094 0.034 0.000 1.065 477 V CA -0.216 62.161 62.300 0.130 0.000 0.935 477 V CB 0.845 32.785 31.823 0.195 0.000 1.061 477 V HN 0.729 nan 8.190 nan 0.000 0.484 478 D N 4.061 124.488 120.400 0.045 0.000 2.345 478 D HA 0.088 4.730 4.640 0.003 0.000 0.247 478 D C 0.503 176.796 176.300 -0.012 0.000 1.108 478 D CA 0.166 54.169 54.000 0.004 0.000 0.894 478 D CB 0.525 41.334 40.800 0.014 0.000 1.203 478 D HN 0.636 nan 8.370 nan 0.000 0.430 479 D N 1.728 122.109 120.400 -0.032 0.000 2.904 479 D HA -0.194 4.448 4.640 0.003 0.000 0.231 479 D C -0.965 175.275 176.300 -0.100 0.000 1.185 479 D CA 0.591 54.569 54.000 -0.037 0.000 0.783 479 D CB -0.599 40.198 40.800 -0.005 0.000 0.961 479 D HN 0.492 nan 8.370 nan 0.000 0.409 480 A N 1.750 124.446 122.820 -0.207 0.000 2.440 480 A HA 0.485 4.806 4.320 0.003 0.000 0.251 480 A C 1.094 178.512 177.584 -0.276 0.000 1.089 480 A CA 0.561 52.331 52.037 -0.446 0.000 0.779 480 A CB 0.735 19.124 19.000 -1.018 0.000 1.022 480 A HN 0.438 nan 8.150 nan 0.000 0.492 481 T N -0.702 113.675 114.554 -0.294 0.000 2.893 481 T HA 0.376 4.727 4.350 0.003 0.000 0.279 481 T C 1.020 175.719 174.700 -0.002 0.000 0.991 481 T CA -0.249 61.788 62.100 -0.104 0.000 0.950 481 T CB 0.386 69.227 68.868 -0.046 0.000 1.223 481 T HN 0.584 nan 8.240 nan 0.000 0.585 482 H N -0.071 119.109 119.070 0.182 0.000 2.389 482 H HA 0.060 4.618 4.556 0.003 0.000 0.299 482 H C 2.518 177.975 175.328 0.216 0.000 1.081 482 H CA 1.782 58.017 56.048 0.312 0.000 1.345 482 H CB -0.689 29.234 29.762 0.269 0.000 1.393 482 H HN 0.772 nan 8.280 nan 0.000 0.520 483 A N 0.381 123.331 122.820 0.216 0.000 1.865 483 A HA -0.216 4.105 4.320 0.003 0.000 0.217 483 A C 2.866 180.444 177.584 -0.010 0.000 1.191 483 A CA 1.658 53.786 52.037 0.151 0.000 0.623 483 A CB -1.417 17.668 19.000 0.141 0.000 0.826 483 A HN 0.576 nan 8.150 nan 0.000 0.444 484 C N -1.657 117.349 119.300 -0.490 0.000 2.413 484 C HA -0.174 4.287 4.460 0.003 0.000 0.276 484 C C 2.467 177.272 174.990 -0.309 0.000 1.236 484 C CA 1.263 59.562 59.018 -1.199 0.000 1.735 484 C CB -1.744 25.061 27.740 -1.559 0.000 2.031 484 C HN 0.735 nan 8.230 nan 0.000 0.474 485 W N 0.515 121.710 121.300 -0.175 0.000 2.358 485 W HA -0.057 4.604 4.660 0.002 0.000 0.303 485 W C 2.843 179.312 176.519 -0.083 0.000 1.208 485 W CA 1.484 58.684 57.345 -0.242 0.000 1.274 485 W CB -0.496 28.457 29.460 -0.845 0.000 1.138 485 W HN 0.317 nan 8.180 nan 0.000 0.515 486 R N -0.277 120.390 120.500 0.280 0.000 2.094 486 R HA -0.292 4.050 4.340 0.003 0.000 0.239 486 R C 2.200 178.617 176.300 0.196 0.000 1.137 486 R CA 2.101 58.378 56.100 0.296 0.000 0.943 486 R CB -1.212 29.256 30.300 0.279 0.000 0.850 486 R HN 0.260 nan 8.270 nan 0.000 0.433 487 Y N 0.274 120.636 120.300 0.103 0.000 2.151 487 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 487 Y C 1.707 177.663 175.900 0.093 0.000 1.166 487 Y CA 2.160 60.332 58.100 0.120 0.000 1.163 487 Y CB -0.383 38.201 38.460 0.206 0.000 0.974 487 Y HN 0.066 nan 8.280 nan 0.000 0.511 488 F N 0.351 120.446 119.950 0.241 0.000 2.031 488 F HA -0.258 4.270 4.527 0.002 0.000 0.295 488 F C 2.694 178.555 175.800 0.101 0.000 1.133 488 F CA 2.154 60.280 58.000 0.211 0.000 1.188 488 F CB -0.911 38.213 39.000 0.206 0.000 0.974 488 F HN 0.099 nan 8.300 nan 0.000 0.473 489 D N -0.366 120.214 120.400 0.300 0.000 2.203 489 D HA -0.171 4.470 4.640 0.003 0.000 0.199 489 D C 1.810 178.084 176.300 -0.043 0.000 0.997 489 D CA 1.907 56.002 54.000 0.158 0.000 0.863 489 D CB -0.038 40.892 40.800 0.216 0.000 0.928 489 D HN 0.283 nan 8.370 nan 0.000 0.458 490 T N -1.153 113.301 114.554 -0.167 0.000 2.755 490 T HA -0.046 4.305 4.350 0.003 0.000 0.251 490 T C 1.786 176.260 174.700 -0.377 0.000 1.044 490 T CA 1.029 62.877 62.100 -0.421 0.000 1.154 490 T CB -0.472 67.895 68.868 -0.835 0.000 0.866 490 T HN 0.297 nan 8.240 nan 0.000 0.416 491 Y N 0.037 120.192 120.300 -0.241 0.000 2.353 491 Y HA 0.266 4.818 4.550 0.003 0.000 0.294 491 Y C 1.600 177.423 175.900 -0.127 0.000 1.135 491 Y CA -0.338 57.617 58.100 -0.242 0.000 1.176 491 Y CB 0.001 38.188 38.460 -0.454 0.000 1.124 491 Y HN 0.005 nan 8.280 nan 0.000 0.537 492 L N 1.430 122.691 121.223 0.065 0.000 2.737 492 L HA 0.006 4.348 4.340 0.003 0.000 0.246 492 L C 1.735 178.709 176.870 0.174 0.000 1.153 492 L CA 0.600 55.504 54.840 0.106 0.000 0.920 492 L CB -1.303 40.779 42.059 0.037 0.000 1.090 492 L HN 0.190 nan 8.230 nan 0.000 0.430 493 R N -0.165 120.410 120.500 0.126 0.000 2.097 493 R HA -0.227 4.115 4.340 0.003 0.000 0.236 493 R C 1.793 178.220 176.300 0.211 0.000 1.135 493 R CA 1.840 58.038 56.100 0.163 0.000 0.934 493 R CB -0.463 29.825 30.300 -0.021 0.000 0.846 493 R HN 0.397 nan 8.270 nan 0.000 0.431 494 N N 0.762 119.566 118.700 0.174 0.000 2.091 494 N HA -0.216 4.526 4.740 0.003 0.000 0.193 494 N C 1.668 177.259 175.510 0.135 0.000 1.021 494 N CA 1.748 54.911 53.050 0.187 0.000 0.862 494 N CB -0.484 38.110 38.487 0.178 0.000 1.018 494 N HN 0.313 nan 8.380 nan 0.000 0.429 495 A N 0.131 123.031 122.820 0.133 0.000 2.032 495 A HA -0.129 4.193 4.320 0.003 0.000 0.221 495 A C 2.097 179.760 177.584 0.133 0.000 1.165 495 A CA 1.210 53.319 52.037 0.119 0.000 0.645 495 A CB -0.538 18.548 19.000 0.144 0.000 0.807 495 A HN 0.289 nan 8.150 nan 0.000 0.453 496 L N -1.963 119.364 121.223 0.173 0.000 2.316 496 L HA 0.024 4.366 4.340 0.003 0.000 0.207 496 L C 1.691 178.610 176.870 0.082 0.000 1.070 496 L CA 0.860 55.799 54.840 0.166 0.000 0.820 496 L CB -0.342 41.866 42.059 0.249 0.000 0.992 496 L HN 0.183 nan 8.230 nan 0.000 0.466 497 D N 0.280 120.719 120.400 0.065 0.000 2.312 497 D HA 0.008 4.650 4.640 0.003 0.000 0.211 497 D C 1.478 177.593 176.300 -0.309 0.000 0.964 497 D CA 1.287 55.233 54.000 -0.089 0.000 0.877 497 D CB 0.189 40.968 40.800 -0.035 0.000 0.924 497 D HN 0.384 nan 8.370 nan 0.000 0.515 498 G N -1.278 107.403 108.800 -0.198 0.000 2.159 498 G HA2 -0.264 3.697 3.960 0.003 0.000 0.227 498 G HA3 -0.264 3.697 3.960 0.003 0.000 0.227 498 G C -0.146 174.637 174.900 -0.194 0.000 0.986 498 G CA -0.308 44.668 45.100 -0.206 0.000 0.651 498 G HN 0.194 nan 8.290 nan 0.000 0.523 499 Y N 1.275 121.600 120.300 0.041 0.000 2.392 499 Y HA 0.565 5.117 4.550 0.002 0.000 0.323 499 Y C -1.306 174.606 175.900 0.020 0.000 1.291 499 Y CA -2.235 55.883 58.100 0.030 0.000 1.345 499 Y CB 0.368 38.851 38.460 0.038 0.000 1.320 499 Y HN 0.005 nan 8.280 nan 0.000 0.518 500 P HA 0.157 nan 4.420 nan 0.000 0.271 500 P C -1.046 176.303 177.300 0.081 0.000 1.218 500 P CA 0.011 63.170 63.100 0.098 0.000 0.780 500 P CB 1.785 33.526 31.700 0.068 0.000 0.901 501 V N 1.373 121.315 119.914 0.045 0.000 2.760 501 V HA 0.344 4.465 4.120 0.003 0.000 0.309 501 V C -0.205 175.894 176.094 0.008 0.000 1.077 501 V CA -0.638 61.681 62.300 0.031 0.000 0.910 501 V CB 2.089 33.931 31.823 0.032 0.000 1.008 501 V HN 0.745 nan 8.190 nan 0.000 0.424 502 S N 6.322 122.023 115.700 0.001 0.000 2.580 502 S HA 0.687 5.159 4.470 0.003 0.000 0.274 502 S C -0.529 174.061 174.600 -0.016 0.000 1.329 502 S CA -0.314 57.882 58.200 -0.007 0.000 1.036 502 S CB 0.217 63.411 63.200 -0.010 0.000 0.919 502 S HN 0.580 nan 8.310 nan 0.000 0.515 503 I N 3.079 123.639 120.570 -0.017 0.000 2.569 503 I HA 0.292 4.464 4.170 0.003 0.000 0.290 503 I C -0.657 175.455 176.117 -0.010 0.000 1.088 503 I CA -0.864 60.418 61.300 -0.030 0.000 1.047 503 I CB 2.092 40.064 38.000 -0.045 0.000 1.237 503 I HN 0.528 nan 8.210 nan 0.000 0.421 504 D N 5.989 126.368 120.400 -0.034 0.000 2.308 504 D HA 0.286 4.928 4.640 0.003 0.000 0.251 504 D C -0.499 175.935 176.300 0.222 0.000 1.127 504 D CA -0.030 53.979 54.000 0.015 0.000 0.876 504 D CB 1.208 41.826 40.800 -0.304 0.000 1.176 504 D HN 0.402 nan 8.370 nan 0.000 0.446 505 R N 2.929 123.591 120.500 0.270 0.000 2.437 505 R HA 0.231 4.572 4.340 0.003 0.000 0.310 505 R C -0.148 176.191 176.300 0.065 0.000 0.955 505 R CA -0.967 55.228 56.100 0.159 0.000 0.851 505 R CB 1.538 31.871 30.300 0.055 0.000 1.161 505 R HN 0.153 nan 8.270 nan 0.000 0.446 506 K N 1.738 121.934 120.400 -0.340 0.000 2.513 506 K HA -0.171 4.150 4.320 0.003 0.000 0.275 506 K C 0.058 176.515 176.600 -0.238 0.000 1.025 506 K CA 1.051 56.953 56.287 -0.642 0.000 1.125 506 K CB -0.243 31.881 32.500 -0.626 0.000 0.843 506 K HN 0.672 nan 8.250 nan 0.000 0.486 507 H N -0.740 118.272 119.070 -0.097 0.000 3.538 507 H HA -0.288 4.269 4.556 0.003 0.000 0.237 507 H C -0.116 175.213 175.328 0.003 0.000 1.048 507 H CA 1.922 57.953 56.048 -0.029 0.000 1.204 507 H CB -0.622 29.106 29.762 -0.056 0.000 1.226 507 H HN 0.508 nan 8.280 nan 0.000 0.318 508 K N 0.089 120.544 120.400 0.091 0.000 2.393 508 K HA 0.767 5.088 4.320 0.003 0.000 0.241 508 K C 0.004 176.650 176.600 0.076 0.000 1.055 508 K CA -0.322 56.009 56.287 0.075 0.000 0.951 508 K CB 1.331 33.860 32.500 0.049 0.000 1.285 508 K HN 0.112 nan 8.250 nan 0.000 0.500 509 A N 1.081 123.935 122.820 0.057 0.000 2.279 509 A HA 0.483 4.805 4.320 0.003 0.000 0.306 509 A C -0.087 177.524 177.584 0.045 0.000 1.300 509 A CA -0.434 51.633 52.037 0.050 0.000 0.925 509 A CB -0.240 18.782 19.000 0.036 0.000 1.152 509 A HN 0.709 nan 8.150 nan 0.000 0.544 510 A N 2.705 125.555 122.820 0.051 0.000 2.610 510 A HA 0.253 4.575 4.320 0.003 0.000 0.250 510 A C 0.379 177.976 177.584 0.021 0.000 0.978 510 A CA 0.529 52.589 52.037 0.038 0.000 0.827 510 A CB -0.421 18.596 19.000 0.027 0.000 0.867 510 A HN 1.177 nan 8.150 nan 0.000 0.495 511 V N 3.715 123.637 119.914 0.014 0.000 2.481 511 V HA 0.284 4.406 4.120 0.003 0.000 0.286 511 V C 0.560 176.653 176.094 -0.001 0.000 1.042 511 V CA -0.256 62.047 62.300 0.005 0.000 0.928 511 V CB 1.517 33.340 31.823 -0.001 0.000 0.986 511 V HN 0.951 nan 8.190 nan 0.000 0.462 512 Q N 3.682 123.482 119.800 0.000 0.000 2.503 512 Q HA 0.495 4.836 4.340 0.003 0.000 0.227 512 Q C -0.927 175.073 176.000 -0.001 0.000 1.109 512 Q CA -0.244 55.559 55.803 0.001 0.000 0.922 512 Q CB 0.809 29.549 28.738 0.004 0.000 1.249 512 Q HN 0.701 nan 8.270 nan 0.000 0.530 513 I N 1.700 122.266 120.570 -0.006 0.000 3.023 513 I HA 0.401 4.572 4.170 0.003 0.000 0.312 513 I C -1.186 174.927 176.117 -0.007 0.000 1.056 513 I CA -1.115 60.178 61.300 -0.013 0.000 1.033 513 I CB 1.914 39.895 38.000 -0.031 0.000 1.233 513 I HN 0.395 nan 8.210 nan 0.000 0.462 514 K N 4.115 124.506 120.400 -0.015 0.000 2.253 514 K HA 0.709 5.030 4.320 0.003 0.000 0.277 514 K C -0.768 175.808 176.600 -0.040 0.000 1.053 514 K CA -0.566 55.713 56.287 -0.013 0.000 0.892 514 K CB 0.839 33.329 32.500 -0.017 0.000 1.102 514 K HN 0.743 nan 8.250 nan 0.000 0.469 515 A N 6.227 129.028 122.820 -0.031 0.000 2.511 515 A HA 0.237 4.558 4.320 0.003 0.000 0.242 515 A C -1.970 175.563 177.584 -0.085 0.000 1.069 515 A CA -1.012 50.994 52.037 -0.050 0.000 0.763 515 A CB -0.325 18.664 19.000 -0.019 0.000 1.001 515 A HN 0.718 nan 8.150 nan 0.000 0.498 516 P HA 0.262 nan 4.420 nan 0.000 0.277 516 P C -2.774 174.386 177.300 -0.233 0.000 1.276 516 P CA -1.555 61.423 63.100 -0.202 0.000 0.788 516 P CB -0.612 30.959 31.700 -0.215 0.000 1.114 517 P HA 0.171 nan 4.420 nan 0.000 0.267 517 P C -0.444 176.793 177.300 -0.105 0.000 1.205 517 P CA 0.716 63.416 63.100 -0.667 0.000 0.765 517 P CB 0.205 30.759 31.700 -1.909 0.000 0.828 518 L N 4.217 125.602 121.223 0.269 0.000 2.317 518 L HA 0.478 4.820 4.340 0.003 0.000 0.281 518 L C -0.172 176.989 176.870 0.484 0.000 1.024 518 L CA -0.708 54.341 54.840 0.349 0.000 0.810 518 L CB 1.046 43.267 42.059 0.270 0.000 1.240 518 L HN 0.177 nan 8.230 nan 0.000 0.427 519 L N 4.049 125.459 121.223 0.312 0.000 2.362 519 L HA 0.661 5.003 4.340 0.003 0.000 0.275 519 L C -0.965 175.952 176.870 0.078 0.000 0.998 519 L CA -0.758 54.184 54.840 0.170 0.000 0.820 519 L CB 2.230 44.331 42.059 0.070 0.000 1.270 519 L HN 0.277 nan 8.230 nan 0.000 0.415 520 V N 0.839 120.793 119.914 0.067 0.000 2.735 520 V HA 0.592 4.713 4.120 0.003 0.000 0.310 520 V C -0.019 176.113 176.094 0.063 0.000 1.061 520 V CA -0.626 61.660 62.300 -0.022 0.000 0.913 520 V CB 2.273 33.988 31.823 -0.180 0.000 1.005 520 V HN 0.853 nan 8.190 nan 0.000 0.428 521 T N 0.066 114.622 114.554 0.004 0.000 2.885 521 T HA 0.843 5.195 4.350 0.003 0.000 0.285 521 T C -0.472 174.259 174.700 0.052 0.000 1.019 521 T CA -0.714 61.411 62.100 0.041 0.000 1.010 521 T CB 1.813 70.664 68.868 -0.029 0.000 1.022 521 T HN 0.839 nan 8.240 nan 0.000 0.466 522 S N 0.464 116.229 115.700 0.108 0.000 2.552 522 S HA 0.360 4.832 4.470 0.003 0.000 0.272 522 S C -0.023 174.646 174.600 0.116 0.000 1.150 522 S CA -0.869 57.416 58.200 0.141 0.000 0.849 522 S CB 1.134 64.555 63.200 0.369 0.000 1.113 522 S HN 0.830 nan 8.310 nan 0.000 0.458 523 N N 1.630 120.383 118.700 0.088 0.000 2.412 523 N HA 0.219 4.960 4.740 0.003 0.000 0.184 523 N C -0.173 175.368 175.510 0.052 0.000 1.101 523 N CA 0.440 53.529 53.050 0.064 0.000 0.881 523 N CB 0.220 38.736 38.487 0.049 0.000 0.969 523 N HN 0.482 nan 8.380 nan 0.000 0.459 524 I N 1.306 121.914 120.570 0.063 0.000 2.304 524 I HA 0.044 4.216 4.170 0.003 0.000 0.291 524 I C -0.270 175.820 176.117 -0.046 0.000 1.018 524 I CA -0.620 60.677 61.300 -0.004 0.000 1.260 524 I CB 1.085 39.033 38.000 -0.086 0.000 1.390 524 I HN -0.098 nan 8.210 nan 0.000 0.475 525 D N 6.848 127.223 120.400 -0.042 0.000 2.402 525 D HA 0.062 4.703 4.640 0.003 0.000 0.235 525 D C 1.200 177.416 176.300 -0.141 0.000 1.226 525 D CA -0.265 53.689 54.000 -0.077 0.000 0.918 525 D CB 1.154 41.935 40.800 -0.032 0.000 1.043 525 D HN 0.389 nan 8.370 nan 0.000 0.506 526 V N 2.623 122.315 119.914 -0.370 0.000 2.392 526 V HA -0.269 3.852 4.120 0.003 0.000 0.249 526 V C 2.156 178.248 176.094 -0.004 0.000 1.059 526 V CA 1.129 63.205 62.300 -0.373 0.000 1.051 526 V CB -0.706 30.498 31.823 -1.030 0.000 0.658 526 V HN 0.434 nan 8.190 nan 0.000 0.455 527 Q N 0.962 120.732 119.800 -0.050 0.000 2.152 527 Q HA -0.191 4.150 4.340 0.003 0.000 0.206 527 Q C 2.474 178.363 176.000 -0.185 0.000 0.985 527 Q CA 2.326 58.095 55.803 -0.056 0.000 0.863 527 Q CB -0.638 28.039 28.738 -0.103 0.000 0.904 527 Q HN 0.768 nan 8.270 nan 0.000 0.422 528 A N 0.767 123.542 122.820 -0.074 0.000 1.872 528 A HA -0.084 4.237 4.320 0.003 0.000 0.214 528 A C 0.990 178.574 177.584 0.001 0.000 1.187 528 A CA 0.350 52.351 52.037 -0.059 0.000 0.614 528 A CB -0.216 18.764 19.000 -0.033 0.000 0.826 528 A HN 0.193 nan 8.150 nan 0.000 0.442 529 E N 1.165 121.395 120.200 0.050 0.000 2.417 529 E HA 0.088 4.439 4.350 0.003 0.000 0.261 529 E C 0.180 176.794 176.600 0.024 0.000 1.000 529 E CA 0.050 56.440 56.400 -0.016 0.000 0.919 529 E CB 0.442 30.061 29.700 -0.134 0.000 0.955 529 E HN 0.322 nan 8.360 nan 0.000 0.455 530 D N 4.125 124.508 120.400 -0.030 0.000 2.219 530 D HA -0.149 4.493 4.640 0.003 0.000 0.205 530 D C 1.496 177.743 176.300 -0.088 0.000 0.970 530 D CA 0.706 54.716 54.000 0.017 0.000 0.851 530 D CB 0.135 40.931 40.800 -0.008 0.000 0.943 530 D HN 0.515 nan 8.370 nan 0.000 0.488 531 R N 0.252 120.595 120.500 -0.262 0.000 2.237 531 R HA -0.112 4.229 4.340 0.003 0.000 0.219 531 R C 0.954 177.111 176.300 -0.239 0.000 1.080 531 R CA 0.833 56.740 56.100 -0.321 0.000 0.995 531 R CB -0.670 29.343 30.300 -0.480 0.000 0.875 531 R HN 0.330 nan 8.270 nan 0.000 0.462 532 Y N 0.927 121.185 120.300 -0.069 0.000 2.683 532 Y HA 0.125 4.677 4.550 0.003 0.000 0.297 532 Y C 1.542 177.176 175.900 -0.445 0.000 1.147 532 Y CA -0.976 57.038 58.100 -0.142 0.000 1.274 532 Y CB 0.454 38.826 38.460 -0.147 0.000 1.143 532 Y HN -0.033 nan 8.280 nan 0.000 0.527 533 L N 0.004 121.027 121.223 -0.333 0.000 2.089 533 L HA -0.319 4.023 4.340 0.003 0.000 0.213 533 L C 2.089 178.730 176.870 -0.382 0.000 1.079 533 L CA 2.030 56.524 54.840 -0.577 0.000 0.758 533 L CB -0.745 41.253 42.059 -0.102 0.000 0.891 533 L HN 0.399 nan 8.230 nan 0.000 0.433 534 Y N -0.345 119.842 120.300 -0.189 0.000 2.145 534 Y HA -0.241 4.311 4.550 0.003 0.000 0.286 534 Y C 2.297 178.162 175.900 -0.057 0.000 1.145 534 Y CA 2.100 60.160 58.100 -0.066 0.000 1.148 534 Y CB -0.260 38.205 38.460 0.008 0.000 0.981 534 Y HN 0.182 nan 8.280 nan 0.000 0.507 535 L N -0.714 120.551 121.223 0.070 0.000 2.261 535 L HA -0.285 4.057 4.340 0.003 0.000 0.216 535 L C 2.138 179.019 176.870 0.019 0.000 1.114 535 L CA 1.367 56.240 54.840 0.055 0.000 0.777 535 L CB -0.872 41.208 42.059 0.035 0.000 0.910 535 L HN 0.450 nan 8.230 nan 0.000 0.440 536 H N -0.139 118.928 119.070 -0.006 0.000 2.251 536 H HA -0.181 4.377 4.556 0.002 0.000 0.294 536 H C 2.451 177.754 175.328 -0.042 0.000 1.078 536 H CA 1.610 57.639 56.048 -0.033 0.000 1.246 536 H CB -0.084 29.662 29.762 -0.027 0.000 1.358 536 H HN 0.409 nan 8.280 nan 0.000 0.488 537 S N 0.590 116.328 115.700 0.064 0.000 2.603 537 S HA 0.005 4.477 4.470 0.003 0.000 0.229 537 S C 1.524 176.119 174.600 -0.010 0.000 0.972 537 S CA 0.506 58.708 58.200 0.003 0.000 0.935 537 S CB 0.087 63.261 63.200 -0.044 0.000 0.769 537 S HN 0.305 nan 8.310 nan 0.000 0.536 538 R N 0.203 120.703 120.500 -0.001 0.000 2.546 538 R HA 0.413 4.755 4.340 0.003 0.000 0.320 538 R C -1.120 175.232 176.300 0.087 0.000 1.021 538 R CA -0.006 56.115 56.100 0.035 0.000 1.088 538 R CB 1.262 31.585 30.300 0.037 0.000 1.278 538 R HN 0.243 nan 8.270 nan 0.000 0.557 539 V N 1.495 121.455 119.914 0.078 0.000 2.498 539 V HA 0.135 4.257 4.120 0.003 0.000 0.283 539 V C -0.574 175.562 176.094 0.072 0.000 1.015 539 V CA -0.819 61.535 62.300 0.090 0.000 0.867 539 V CB 1.645 33.517 31.823 0.082 0.000 1.025 539 V HN 0.179 nan 8.190 nan 0.000 0.441 540 Q N 2.408 122.256 119.800 0.080 0.000 2.244 540 Q HA 0.263 4.604 4.340 0.003 0.000 0.278 540 Q C 0.169 176.222 176.000 0.087 0.000 1.093 540 Q CA 0.500 56.364 55.803 0.102 0.000 0.916 540 Q CB 0.666 29.476 28.738 0.120 0.000 1.159 540 Q HN 0.768 nan 8.270 nan 0.000 0.384 541 T N 3.485 118.126 114.554 0.144 0.000 2.902 541 T HA 0.558 4.909 4.350 0.003 0.000 0.283 541 T C -0.561 174.362 174.700 0.371 0.000 1.009 541 T CA -0.380 61.799 62.100 0.132 0.000 1.051 541 T CB 0.619 69.511 68.868 0.041 0.000 0.999 541 T HN 0.327 nan 8.240 nan 0.000 0.474 542 F N 1.321 121.113 119.950 -0.264 0.000 2.547 542 F HA 0.518 5.046 4.527 0.002 0.000 0.316 542 F C 0.238 176.000 175.800 -0.063 0.000 1.121 542 F CA -1.451 56.441 58.000 -0.180 0.000 0.911 542 F CB 2.004 40.763 39.000 -0.402 0.000 1.179 542 F HN 0.213 nan 8.300 nan 0.000 0.443 543 R N 2.981 123.607 120.500 0.210 0.000 2.215 543 R HA 0.363 4.704 4.340 0.003 0.000 0.336 543 R C -1.542 175.016 176.300 0.430 0.000 0.996 543 R CA -0.368 55.868 56.100 0.228 0.000 0.847 543 R CB 0.432 30.794 30.300 0.102 0.000 1.127 543 R HN 0.308 nan 8.270 nan 0.000 0.465 544 F N 2.927 122.923 119.950 0.077 0.000 2.334 544 F HA 0.268 4.796 4.527 0.003 0.000 0.365 544 F C 1.037 176.872 175.800 0.058 0.000 1.124 544 F CA -0.903 57.135 58.000 0.063 0.000 1.166 544 F CB 0.816 39.893 39.000 0.127 0.000 1.355 544 F HN 0.550 nan 8.300 nan 0.000 0.532 545 E N 0.571 120.867 120.200 0.161 0.000 2.389 545 E HA 0.018 4.370 4.350 0.003 0.000 0.199 545 E C 0.173 176.819 176.600 0.076 0.000 0.978 545 E CA 0.112 56.572 56.400 0.100 0.000 0.912 545 E CB 0.347 30.074 29.700 0.046 0.000 0.907 545 E HN 0.379 nan 8.360 nan 0.000 0.494 546 Q N 2.208 122.036 119.800 0.047 0.000 2.296 546 Q HA 0.218 4.560 4.340 0.003 0.000 0.263 546 Q C -2.182 173.966 176.000 0.247 0.000 1.026 546 Q CA -1.895 53.951 55.803 0.072 0.000 0.912 546 Q CB 0.393 29.065 28.738 -0.111 0.000 1.198 546 Q HN 0.024 nan 8.270 nan 0.000 0.407 547 P HA 0.054 nan 4.420 nan 0.000 0.280 547 P C 0.159 177.613 177.300 0.256 0.000 1.278 547 P CA -0.008 63.209 63.100 0.196 0.000 0.787 547 P CB 0.617 32.396 31.700 0.132 0.000 1.163 548 C N -6.950 112.446 119.300 0.159 0.000 5.489 548 C HA 0.242 4.703 4.460 0.003 0.000 0.410 548 C C 1.180 176.206 174.990 0.059 0.000 1.157 548 C CA 0.340 59.413 59.018 0.092 0.000 2.336 548 C CB -1.531 26.232 27.740 0.038 0.000 2.665 548 C HN 0.573 nan 8.230 nan 0.000 0.452 549 T N 1.821 116.415 114.554 0.067 0.000 3.182 549 T HA 0.497 4.849 4.350 0.003 0.000 0.274 549 T C -0.047 174.677 174.700 0.040 0.000 0.997 549 T CA 1.303 63.430 62.100 0.045 0.000 1.082 549 T CB -0.805 68.091 68.868 0.047 0.000 1.005 549 T HN 0.851 nan 8.240 nan 0.000 0.688 550 D N 1.727 122.145 120.400 0.029 0.000 2.210 550 D HA 0.588 5.230 4.640 0.003 0.000 0.249 550 D C 0.494 176.803 176.300 0.016 0.000 1.078 550 D CA -0.027 53.988 54.000 0.026 0.000 0.875 550 D CB 0.140 40.954 40.800 0.023 0.000 1.175 550 D HN 0.815 nan 8.370 nan 0.000 0.440 551 E N -0.216 119.993 120.200 0.016 0.000 1.896 551 E HA 0.459 4.811 4.350 0.003 0.000 0.276 551 E C 0.834 177.437 176.600 0.006 0.000 1.171 551 E CA 0.400 56.807 56.400 0.011 0.000 1.118 551 E CB -0.903 28.805 29.700 0.013 0.000 1.077 551 E HN 1.118 nan 8.360 nan 0.000 0.452 552 S N -0.685 115.017 115.700 0.002 0.000 2.820 552 S HA 0.525 4.996 4.470 0.003 0.000 0.265 552 S C 1.937 176.534 174.600 -0.006 0.000 1.043 552 S CA 0.898 59.096 58.200 -0.003 0.000 1.245 552 S CB -0.067 63.129 63.200 -0.007 0.000 1.187 552 S HN 1.765 nan 8.310 nan 0.000 0.673 553 G N 0.250 109.048 108.800 -0.004 0.000 2.480 553 G HA2 -0.093 3.868 3.960 0.003 0.000 0.246 553 G HA3 -0.093 3.868 3.960 0.003 0.000 0.246 553 G C 0.630 175.524 174.900 -0.010 0.000 1.073 553 G CA 1.256 46.353 45.100 -0.005 0.000 0.643 553 G HN 1.742 nan 8.290 nan 0.000 0.525 554 E N 0.152 120.343 120.200 -0.015 0.000 2.458 554 E HA 0.545 4.897 4.350 0.003 0.000 0.264 554 E C 0.549 177.132 176.600 -0.027 0.000 1.097 554 E CA 1.369 57.754 56.400 -0.024 0.000 0.973 554 E CB -0.425 29.256 29.700 -0.031 0.000 0.963 554 E HN 2.139 nan 8.360 nan 0.000 0.451 555 Q N 2.782 122.561 119.800 -0.035 0.000 2.337 555 Q HA 0.467 4.808 4.340 0.003 0.000 0.255 555 Q C -1.080 174.886 176.000 -0.057 0.000 0.997 555 Q CA -0.810 54.971 55.803 -0.037 0.000 0.925 555 Q CB -0.393 28.325 28.738 -0.034 0.000 1.212 555 Q HN 0.745 nan 8.270 nan 0.000 0.436 556 P HA 0.238 nan 4.420 nan 0.000 0.335 556 P C -0.469 176.795 177.300 -0.059 0.000 1.379 556 P CA -0.658 62.403 63.100 -0.065 0.000 0.794 556 P CB 0.343 32.030 31.700 -0.022 0.000 1.849 557 F N 0.246 120.110 119.950 -0.144 0.000 2.504 557 F HA 0.116 4.645 4.527 0.003 0.000 0.369 557 F C 0.852 176.518 175.800 -0.224 0.000 1.082 557 F CA -0.229 57.655 58.000 -0.194 0.000 1.216 557 F CB 0.163 39.015 39.000 -0.246 0.000 1.108 557 F HN 0.211 nan 8.300 nan 0.000 0.554 558 N N 5.461 124.263 118.700 0.171 0.000 2.461 558 N HA 0.331 5.073 4.740 0.003 0.000 0.284 558 N C -1.446 174.044 175.510 -0.033 0.000 1.049 558 N CA -0.565 52.483 53.050 -0.003 0.000 0.889 558 N CB 0.883 39.366 38.487 -0.007 0.000 1.365 558 N HN 0.207 nan 8.380 nan 0.000 0.499 559 I N 2.036 122.521 120.570 -0.143 0.000 2.385 559 I HA 0.366 4.537 4.170 0.003 0.000 0.294 559 I C 1.059 177.154 176.117 -0.036 0.000 0.988 559 I CA -0.489 60.714 61.300 -0.161 0.000 1.265 559 I CB 0.721 38.536 38.000 -0.307 0.000 1.388 559 I HN 0.585 nan 8.210 nan 0.000 0.480 560 T N 0.359 114.913 114.554 0.000 0.000 2.927 560 T HA 0.341 4.692 4.350 0.003 0.000 0.286 560 T C 0.777 175.603 174.700 0.210 0.000 1.040 560 T CA -0.634 61.514 62.100 0.079 0.000 1.010 560 T CB 2.008 70.907 68.868 0.052 0.000 1.177 560 T HN 0.477 nan 8.240 nan 0.000 0.546 561 D N 0.721 121.276 120.400 0.257 0.000 2.116 561 D HA -0.169 4.473 4.640 0.003 0.000 0.193 561 D C 2.388 178.896 176.300 0.348 0.000 0.998 561 D CA 1.945 56.208 54.000 0.439 0.000 0.836 561 D CB -0.788 40.266 40.800 0.422 0.000 0.951 561 D HN 0.755 nan 8.370 nan 0.000 0.449 562 A N 1.452 124.411 122.820 0.232 0.000 1.884 562 A HA -0.285 4.037 4.320 0.003 0.000 0.219 562 A C 1.909 179.591 177.584 0.162 0.000 1.197 562 A CA 2.617 54.765 52.037 0.186 0.000 0.637 562 A CB -0.920 18.157 19.000 0.129 0.000 0.827 562 A HN 0.181 nan 8.150 nan 0.000 0.450 563 D N -1.467 118.989 120.400 0.094 0.000 2.116 563 D HA -0.214 4.427 4.640 0.003 0.000 0.193 563 D C 1.592 177.905 176.300 0.023 0.000 0.998 563 D CA 1.617 55.622 54.000 0.009 0.000 0.836 563 D CB -0.352 40.358 40.800 -0.150 0.000 0.951 563 D HN 0.766 nan 8.370 nan 0.000 0.449 564 W N 1.315 122.614 121.300 -0.002 0.000 2.402 564 W HA -0.014 4.648 4.660 0.002 0.000 0.286 564 W C 2.374 178.842 176.519 -0.084 0.000 1.221 564 W CA 0.442 57.706 57.345 -0.135 0.000 1.257 564 W CB -0.010 29.134 29.460 -0.527 0.000 1.120 564 W HN -0.080 nan 8.180 nan 0.000 0.551 565 K N 0.297 120.793 120.400 0.161 0.000 1.991 565 K HA -0.209 4.112 4.320 0.003 0.000 0.212 565 K C 2.178 178.981 176.600 0.339 0.000 1.049 565 K CA 2.127 58.587 56.287 0.289 0.000 0.932 565 K CB -0.560 32.126 32.500 0.311 0.000 0.717 565 K HN -0.080 nan 8.250 nan 0.000 0.441 566 S N 0.662 116.536 115.700 0.290 0.000 2.369 566 S HA -0.225 4.246 4.470 0.003 0.000 0.225 566 S C 1.571 176.335 174.600 0.272 0.000 1.043 566 S CA 1.788 60.160 58.200 0.286 0.000 1.074 566 S CB -0.656 62.765 63.200 0.369 0.000 0.962 566 S HN 0.439 nan 8.310 nan 0.000 0.433 567 F N 1.166 121.230 119.950 0.189 0.000 2.048 567 F HA -0.286 4.242 4.527 0.003 0.000 0.296 567 F C 1.883 177.694 175.800 0.017 0.000 1.109 567 F CA 1.915 59.972 58.000 0.094 0.000 1.214 567 F CB -0.476 38.548 39.000 0.039 0.000 0.963 567 F HN 0.172 nan 8.300 nan 0.000 0.491 568 F N -0.336 119.921 119.950 0.511 0.000 2.146 568 F HA -0.160 4.368 4.527 0.003 0.000 0.298 568 F C 2.249 178.281 175.800 0.387 0.000 1.096 568 F CA 1.432 59.711 58.000 0.465 0.000 1.275 568 F CB -1.022 38.319 39.000 0.568 0.000 1.008 568 F HN -0.187 nan 8.300 nan 0.000 0.480 569 V N 0.020 120.203 119.914 0.450 0.000 2.255 569 V HA -0.311 3.810 4.120 0.003 0.000 0.247 569 V C 2.477 178.640 176.094 0.115 0.000 1.051 569 V CA 2.078 64.537 62.300 0.265 0.000 1.018 569 V CB -0.621 31.300 31.823 0.163 0.000 0.641 569 V HN 0.224 nan 8.190 nan 0.000 0.445 570 R N -0.794 119.667 120.500 -0.065 0.000 2.148 570 R HA 0.045 4.387 4.340 0.003 0.000 0.223 570 R C 1.794 177.906 176.300 -0.313 0.000 1.088 570 R CA 0.933 56.867 56.100 -0.277 0.000 0.985 570 R CB -0.024 29.889 30.300 -0.645 0.000 0.880 570 R HN 0.447 nan 8.270 nan 0.000 0.451 571 L N -0.435 120.605 121.223 -0.305 0.000 2.728 571 L HA 0.040 4.381 4.340 0.003 0.000 0.238 571 L C 1.528 178.351 176.870 -0.079 0.000 1.143 571 L CA -0.439 54.205 54.840 -0.327 0.000 0.937 571 L CB -0.022 41.630 42.059 -0.678 0.000 1.225 571 L HN 0.351 nan 8.230 nan 0.000 0.507 572 W N 1.604 122.860 121.300 -0.072 0.000 2.331 572 W HA -0.175 4.487 4.660 0.003 0.000 0.291 572 W C 1.663 178.189 176.519 0.012 0.000 1.214 572 W CA 1.918 59.289 57.345 0.044 0.000 1.228 572 W CB -0.056 29.450 29.460 0.077 0.000 1.135 572 W HN 0.265 nan 8.180 nan 0.000 0.537 573 G N 0.512 109.420 108.800 0.180 0.000 2.424 573 G HA2 -0.249 3.712 3.960 0.003 0.000 0.214 573 G HA3 -0.249 3.712 3.960 0.003 0.000 0.214 573 G C 1.668 176.565 174.900 -0.004 0.000 1.202 573 G CA 0.785 45.945 45.100 0.099 0.000 0.793 573 G HN 0.186 nan 8.290 nan 0.000 0.534 574 R N -0.136 120.333 120.500 -0.053 0.000 2.105 574 R HA 0.062 4.404 4.340 0.003 0.000 0.239 574 R C 2.412 178.660 176.300 -0.086 0.000 1.135 574 R CA 0.675 56.729 56.100 -0.076 0.000 0.967 574 R CB -0.459 29.775 30.300 -0.110 0.000 0.861 574 R HN 0.309 nan 8.270 nan 0.000 0.442 575 L N 0.974 122.125 121.223 -0.120 0.000 2.622 575 L HA -0.068 4.274 4.340 0.003 0.000 0.233 575 L C 0.136 176.924 176.870 -0.137 0.000 1.156 575 L CA 0.219 54.983 54.840 -0.125 0.000 0.866 575 L CB -0.420 41.557 42.059 -0.138 0.000 0.980 575 L HN 0.233 nan 8.230 nan 0.000 0.448 576 D N 0.649 120.978 120.400 -0.120 0.000 2.689 576 D HA -0.212 4.429 4.640 0.003 0.000 0.237 576 D C -0.246 175.969 176.300 -0.142 0.000 1.148 576 D CA 0.695 54.642 54.000 -0.088 0.000 0.656 576 D CB -0.906 39.866 40.800 -0.047 0.000 1.050 576 D HN 0.195 nan 8.370 nan 0.000 0.426 577 L N 0.000 121.037 121.223 -0.311 0.000 2.949 577 L HA 0.000 4.342 4.340 0.003 0.000 0.249 577 L CA 0.000 54.586 54.840 -0.423 0.000 0.813 577 L CB 0.000 41.250 42.059 -1.349 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502