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 1o9k_1_C DATA FIRST_RESID 379 DATA SEQUENCE MNTIQQLMMI LNSASDQPSE NLISYFNNCT VNPKESILKR VKDIGYIFKE DATA SEQUENCE KFAKAVGQGC VEIGSQRYKL GVRLYYRVME SMLKSEEERL SIQNFSKLLN DATA SEQUENCE DNIFHMSLLA CALEVVMATY SRSXXXXXXS GTDLSFPWIL NVLNLKAFDF DATA SEQUENCE YKVIESFIKA EGNLTREMIK HLERCEHRIM ESLAWLSDSP LFDLIKQSKD 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 379 M HA 0.000 nan 4.480 nan 0.000 0.227 379 M C 0.000 176.299 176.300 -0.002 0.000 1.140 379 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 379 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 380 N N 1.811 120.511 118.700 -0.001 0.000 2.466 380 N HA 0.567 5.307 4.740 0.000 0.000 0.294 380 N C -0.751 174.756 175.510 -0.004 0.000 1.129 380 N CA 0.274 53.323 53.050 -0.002 0.000 0.931 380 N CB 1.846 40.333 38.487 -0.000 0.000 1.193 380 N HN 0.266 nan 8.380 nan 0.000 0.500 381 T N -1.894 112.657 114.554 -0.006 0.000 2.885 381 T HA 0.322 4.672 4.350 0.000 0.000 0.285 381 T C 1.356 176.048 174.700 -0.014 0.000 1.019 381 T CA -0.716 61.378 62.100 -0.010 0.000 1.010 381 T CB 1.408 70.271 68.868 -0.009 0.000 1.022 381 T HN 0.277 nan 8.240 nan 0.000 0.466 382 I N 1.375 121.931 120.570 -0.024 0.000 2.264 382 I HA -0.157 4.013 4.170 0.000 0.000 0.248 382 I C 2.587 178.686 176.117 -0.030 0.000 1.111 382 I CA 1.624 62.901 61.300 -0.038 0.000 1.382 382 I CB -0.548 37.411 38.000 -0.067 0.000 1.060 382 I HN 0.947 nan 8.210 nan 0.000 0.418 383 Q N 0.140 119.927 119.800 -0.022 0.000 2.152 383 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 383 Q C 2.183 178.182 176.000 -0.001 0.000 0.985 383 Q CA 2.286 58.082 55.803 -0.010 0.000 0.863 383 Q CB -0.225 28.509 28.738 -0.007 0.000 0.904 383 Q HN 0.821 nan 8.270 nan 0.000 0.422 384 Q N -0.453 119.346 119.800 -0.002 0.000 2.172 384 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 384 Q C 1.997 178.001 176.000 0.007 0.000 0.964 384 Q CA 1.044 56.849 55.803 0.002 0.000 0.855 384 Q CB -0.298 28.440 28.738 0.000 0.000 0.918 384 Q HN 0.393 nan 8.270 nan 0.000 0.444 385 L N 0.388 121.615 121.223 0.007 0.000 2.217 385 L HA 0.053 4.393 4.340 0.000 0.000 0.211 385 L C 2.200 179.087 176.870 0.028 0.000 1.107 385 L CA 1.385 56.235 54.840 0.017 0.000 0.783 385 L CB -0.240 41.831 42.059 0.020 0.000 0.919 385 L HN 0.198 nan 8.230 nan 0.000 0.442 386 M N -1.635 117.979 119.600 0.024 0.000 2.132 386 M HA -0.202 4.278 4.480 0.000 0.000 0.263 386 M C 2.264 178.592 176.300 0.047 0.000 1.065 386 M CA 1.892 57.220 55.300 0.047 0.000 1.122 386 M CB -0.300 32.324 32.600 0.039 0.000 1.365 386 M HN 0.277 nan 8.290 nan 0.000 0.411 387 M N 0.060 119.678 119.600 0.030 0.000 2.117 387 M HA -0.208 4.272 4.480 0.000 0.000 0.262 387 M C 2.101 178.416 176.300 0.025 0.000 1.065 387 M CA 1.684 56.999 55.300 0.026 0.000 1.114 387 M CB -0.456 32.154 32.600 0.017 0.000 1.361 387 M HN 0.227 nan 8.290 nan 0.000 0.408 388 I N 0.280 120.864 120.570 0.022 0.000 2.099 388 I HA -0.351 3.819 4.170 0.000 0.000 0.239 388 I C 2.267 178.402 176.117 0.029 0.000 1.066 388 I CA 1.480 62.791 61.300 0.020 0.000 1.324 388 I CB -0.446 37.562 38.000 0.014 0.000 1.037 388 I HN 0.276 nan 8.210 nan 0.000 0.401 389 L N 0.318 121.565 121.223 0.041 0.000 2.127 389 L HA -0.231 4.109 4.340 0.000 0.000 0.211 389 L C 2.211 179.110 176.870 0.047 0.000 1.089 389 L CA 1.174 56.044 54.840 0.050 0.000 0.757 389 L CB -0.797 41.305 42.059 0.071 0.000 0.899 389 L HN 0.390 nan 8.230 nan 0.000 0.434 390 N N -0.173 118.555 118.700 0.048 0.000 2.289 390 N HA -0.124 4.617 4.740 0.000 0.000 0.184 390 N C 1.772 177.301 175.510 0.031 0.000 1.016 390 N CA 1.662 54.737 53.050 0.041 0.000 0.872 390 N CB 0.071 38.584 38.487 0.044 0.000 0.973 390 N HN 0.385 nan 8.380 nan 0.000 0.433 391 S N -1.303 114.414 115.700 0.027 0.000 2.559 391 S HA 0.435 4.905 4.470 0.000 0.000 0.226 391 S C 0.619 175.232 174.600 0.021 0.000 1.000 391 S CA -0.623 57.590 58.200 0.021 0.000 0.948 391 S CB 0.473 63.682 63.200 0.016 0.000 0.870 391 S HN 0.237 nan 8.310 nan 0.000 0.497 392 A N 1.716 124.552 122.820 0.028 0.000 2.386 392 A HA 0.626 4.946 4.320 0.000 0.000 0.248 392 A C 0.520 178.127 177.584 0.039 0.000 1.082 392 A CA -0.239 51.817 52.037 0.031 0.000 0.789 392 A CB 0.305 19.329 19.000 0.040 0.000 1.025 392 A HN 0.386 nan 8.150 nan 0.000 0.490 393 S N -0.629 115.094 115.700 0.038 0.000 2.585 393 S HA 0.111 4.581 4.470 0.000 0.000 0.273 393 S C 0.584 175.236 174.600 0.087 0.000 1.339 393 S CA -0.419 57.806 58.200 0.041 0.000 1.028 393 S CB 0.270 63.475 63.200 0.009 0.000 0.906 393 S HN 0.644 nan 8.310 nan 0.000 0.528 394 D N 1.190 121.643 120.400 0.088 0.000 2.349 394 D HA 0.096 4.736 4.640 0.000 0.000 0.215 394 D C 0.052 176.471 176.300 0.197 0.000 1.016 394 D CA 0.588 54.678 54.000 0.149 0.000 0.870 394 D CB 0.368 41.234 40.800 0.110 0.000 0.917 394 D HN 0.428 nan 8.370 nan 0.000 0.524 395 Q N 0.432 120.259 119.800 0.045 0.000 2.399 395 Q HA 0.414 4.754 4.340 0.000 0.000 0.276 395 Q C -2.477 173.283 176.000 -0.399 0.000 1.098 395 Q CA -2.125 53.596 55.803 -0.136 0.000 0.827 395 Q CB 1.460 30.157 28.738 -0.068 0.000 1.386 395 Q HN -0.103 nan 8.270 nan 0.000 0.443 396 P HA -0.014 nan 4.420 nan 0.000 0.268 396 P C -0.190 176.926 177.300 -0.307 0.000 1.208 396 P CA 0.134 62.838 63.100 -0.660 0.000 0.777 396 P CB 0.487 31.864 31.700 -0.538 0.000 0.875 397 S N 1.130 116.690 115.700 -0.233 0.000 2.624 397 S HA 0.115 4.585 4.470 0.000 0.000 0.263 397 S C 1.138 175.641 174.600 -0.163 0.000 1.287 397 S CA -0.402 57.706 58.200 -0.153 0.000 0.990 397 S CB 0.435 63.568 63.200 -0.111 0.000 0.950 397 S HN 0.382 nan 8.310 nan 0.000 0.561 398 E N 1.098 121.226 120.200 -0.120 0.000 2.153 398 E HA -0.167 4.183 4.350 0.000 0.000 0.194 398 E C 1.618 178.132 176.600 -0.143 0.000 0.988 398 E CA 0.736 57.067 56.400 -0.115 0.000 0.811 398 E CB -0.665 28.984 29.700 -0.084 0.000 0.746 398 E HN 0.718 nan 8.360 nan 0.000 0.466 399 N N 1.157 119.777 118.700 -0.133 0.000 2.166 399 N HA -0.108 4.632 4.740 0.000 0.000 0.186 399 N C 1.911 177.324 175.510 -0.162 0.000 1.019 399 N CA 0.557 53.522 53.050 -0.142 0.000 0.856 399 N CB -0.090 38.347 38.487 -0.084 0.000 0.993 399 N HN 0.192 nan 8.380 nan 0.000 0.426 400 L N 0.714 121.822 121.223 -0.192 0.000 2.044 400 L HA -0.095 4.245 4.340 0.000 0.000 0.205 400 L C 2.113 178.562 176.870 -0.702 0.000 1.075 400 L CA 0.741 55.384 54.840 -0.329 0.000 0.747 400 L CB -0.279 41.530 42.059 -0.417 0.000 0.903 400 L HN 0.118 nan 8.230 nan 0.000 0.435 401 I N -0.539 119.682 120.570 -0.582 0.000 2.315 401 I HA -0.311 3.859 4.170 0.000 0.000 0.251 401 I C 2.784 178.779 176.117 -0.203 0.000 1.125 401 I CA 1.351 62.410 61.300 -0.403 0.000 1.392 401 I CB -1.259 36.661 38.000 -0.133 0.000 1.065 401 I HN 0.285 nan 8.210 nan 0.000 0.424 402 S N 0.198 115.766 115.700 -0.220 0.000 2.370 402 S HA -0.219 4.251 4.470 0.000 0.000 0.226 402 S C 2.118 176.621 174.600 -0.161 0.000 1.033 402 S CA 1.428 59.509 58.200 -0.198 0.000 1.011 402 S CB -0.273 62.753 63.200 -0.290 0.000 0.852 402 S HN 0.398 nan 8.310 nan 0.000 0.457 403 Y N 0.397 120.639 120.300 -0.098 0.000 2.314 403 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 403 Y C 2.014 178.042 175.900 0.213 0.000 1.129 403 Y CA 0.807 58.935 58.100 0.047 0.000 1.201 403 Y CB -0.498 37.980 38.460 0.029 0.000 0.999 403 Y HN 0.285 nan 8.280 nan 0.000 0.541 404 F N 0.145 120.218 119.950 0.205 0.000 2.102 404 F HA -0.190 4.337 4.527 0.000 0.000 0.298 404 F C 1.904 177.762 175.800 0.097 0.000 1.105 404 F CA 1.083 59.168 58.000 0.143 0.000 1.239 404 F CB -1.544 37.519 39.000 0.105 0.000 0.991 404 F HN 0.120 nan 8.300 nan 0.000 0.474 405 N N -0.062 118.785 118.700 0.243 0.000 2.443 405 N HA -0.157 4.583 4.740 0.000 0.000 0.184 405 N C 1.168 176.740 175.510 0.102 0.000 1.037 405 N CA 0.563 53.693 53.050 0.132 0.000 0.896 405 N CB -0.201 38.326 38.487 0.066 0.000 0.959 405 N HN 0.190 nan 8.380 nan 0.000 0.442 406 N N 0.162 118.936 118.700 0.123 0.000 2.398 406 N HA 0.046 4.786 4.740 0.000 0.000 0.188 406 N C -0.385 175.189 175.510 0.107 0.000 1.122 406 N CA 0.180 53.286 53.050 0.095 0.000 0.866 406 N CB 0.090 38.632 38.487 0.090 0.000 0.970 406 N HN 0.175 nan 8.380 nan 0.000 0.462 407 C N 0.395 119.780 119.300 0.142 0.000 2.539 407 C HA 0.163 4.623 4.460 0.000 0.000 0.392 407 C C 2.282 177.313 174.990 0.068 0.000 1.269 407 C CA -0.511 58.577 59.018 0.116 0.000 2.250 407 C CB 0.980 28.812 27.740 0.153 0.000 2.584 407 C HN 0.377 nan 8.230 nan 0.000 0.589 408 T N 1.461 116.041 114.554 0.043 0.000 2.699 408 T HA -0.103 4.247 4.350 0.000 0.000 0.268 408 T C 0.621 175.340 174.700 0.033 0.000 1.036 408 T CA 1.296 63.413 62.100 0.028 0.000 1.147 408 T CB -0.090 68.787 68.868 0.016 0.000 0.862 408 T HN 0.578 nan 8.240 nan 0.000 0.446 409 V N 2.179 122.118 119.914 0.041 0.000 2.555 409 V HA 0.386 4.506 4.120 0.000 0.000 0.302 409 V C -0.104 176.016 176.094 0.044 0.000 1.038 409 V CA -1.402 60.920 62.300 0.035 0.000 0.887 409 V CB 1.849 33.689 31.823 0.029 0.000 0.991 409 V HN 0.240 nan 8.190 nan 0.000 0.434 410 N N 5.746 124.466 118.700 0.034 0.000 2.430 410 N HA 0.281 5.021 4.740 0.000 0.000 0.265 410 N C -1.602 173.896 175.510 -0.021 0.000 1.100 410 N CA -1.373 51.697 53.050 0.034 0.000 0.961 410 N CB 2.099 40.611 38.487 0.042 0.000 1.075 410 N HN 0.420 nan 8.380 nan 0.000 0.478 411 P HA 0.038 nan 4.420 nan 0.000 0.245 411 P C 1.075 178.153 177.300 -0.369 0.000 1.199 411 P CA 0.330 63.306 63.100 -0.206 0.000 0.807 411 P CB 0.609 32.180 31.700 -0.214 0.000 1.002 412 K N 1.028 121.189 120.400 -0.397 0.000 2.127 412 K HA -0.271 4.049 4.320 0.000 0.000 0.212 412 K C 2.116 178.637 176.600 -0.133 0.000 1.050 412 K CA 2.145 58.257 56.287 -0.292 0.000 0.929 412 K CB -0.173 32.355 32.500 0.047 0.000 0.715 412 K HN -0.072 nan 8.250 nan 0.000 0.457 413 E N 0.167 120.317 120.200 -0.083 0.000 2.028 413 E HA -0.092 4.258 4.350 0.000 0.000 0.191 413 E C 1.866 178.433 176.600 -0.055 0.000 0.988 413 E CA 2.000 58.375 56.400 -0.041 0.000 0.799 413 E CB -0.233 29.452 29.700 -0.024 0.000 0.755 413 E HN 0.284 nan 8.360 nan 0.000 0.447 414 S N -0.083 115.565 115.700 -0.086 0.000 2.400 414 S HA -0.122 4.348 4.470 0.000 0.000 0.232 414 S C 1.950 176.476 174.600 -0.124 0.000 1.025 414 S CA 1.234 59.379 58.200 -0.092 0.000 0.993 414 S CB -0.315 62.825 63.200 -0.099 0.000 0.808 414 S HN 0.291 nan 8.310 nan 0.000 0.478 415 I N 0.913 121.373 120.570 -0.182 0.000 2.353 415 I HA -0.122 4.048 4.170 0.000 0.000 0.248 415 I C 1.930 178.070 176.117 0.038 0.000 1.119 415 I CA 0.932 62.137 61.300 -0.158 0.000 1.417 415 I CB -0.239 37.631 38.000 -0.216 0.000 1.078 415 I HN 0.234 nan 8.210 nan 0.000 0.421 416 L N 0.235 121.492 121.223 0.057 0.000 2.072 416 L HA -0.154 4.186 4.340 0.000 0.000 0.205 416 L C 2.501 179.417 176.870 0.077 0.000 1.079 416 L CA 1.310 56.223 54.840 0.121 0.000 0.752 416 L CB -0.470 41.650 42.059 0.102 0.000 0.906 416 L HN 0.114 nan 8.230 nan 0.000 0.436 417 K N -0.093 120.325 120.400 0.031 0.000 2.057 417 K HA -0.197 4.124 4.320 0.000 0.000 0.206 417 K C 2.261 178.871 176.600 0.017 0.000 1.050 417 K CA 1.185 57.483 56.287 0.019 0.000 0.935 417 K CB -0.083 32.417 32.500 -0.001 0.000 0.715 417 K HN 0.112 nan 8.250 nan 0.000 0.439 418 R N 0.711 121.211 120.500 -0.001 0.000 2.083 418 R HA -0.137 4.203 4.340 0.000 0.000 0.237 418 R C 2.043 178.349 176.300 0.011 0.000 1.137 418 R CA 1.343 57.438 56.100 -0.009 0.000 0.951 418 R CB -0.264 30.010 30.300 -0.044 0.000 0.851 418 R HN -0.022 nan 8.270 nan 0.000 0.434 419 V N 1.531 121.460 119.914 0.027 0.000 2.343 419 V HA -0.251 3.869 4.120 0.000 0.000 0.247 419 V C 2.510 178.686 176.094 0.136 0.000 1.051 419 V CA 1.713 64.054 62.300 0.068 0.000 1.036 419 V CB -0.458 31.410 31.823 0.074 0.000 0.654 419 V HN 0.330 nan 8.190 nan 0.000 0.451 420 K N -0.216 120.244 120.400 0.099 0.000 2.057 420 K HA -0.179 4.141 4.320 0.000 0.000 0.207 420 K C 1.896 178.529 176.600 0.054 0.000 1.049 420 K CA 1.759 58.095 56.287 0.082 0.000 0.931 420 K CB -0.410 32.126 32.500 0.060 0.000 0.714 420 K HN 0.487 nan 8.250 nan 0.000 0.440 421 D N 0.760 121.184 120.400 0.041 0.000 2.123 421 D HA -0.108 4.532 4.640 0.000 0.000 0.200 421 D C 1.979 178.311 176.300 0.053 0.000 0.976 421 D CA 0.586 54.613 54.000 0.045 0.000 0.831 421 D CB -0.108 40.706 40.800 0.023 0.000 0.974 421 D HN 0.082 nan 8.370 nan 0.000 0.469 422 I N 1.308 121.892 120.570 0.023 0.000 2.163 422 I HA -0.152 4.018 4.170 0.000 0.000 0.243 422 I C 2.553 178.559 176.117 -0.186 0.000 1.085 422 I CA 1.251 62.551 61.300 -0.001 0.000 1.347 422 I CB -1.564 36.473 38.000 0.062 0.000 1.044 422 I HN 0.002 nan 8.210 nan 0.000 0.408 423 G N -0.234 108.304 108.800 -0.437 0.000 2.469 423 G HA2 -0.350 3.610 3.960 0.000 0.000 0.220 423 G HA3 -0.350 3.610 3.960 0.000 0.000 0.220 423 G C 1.766 176.454 174.900 -0.354 0.000 1.136 423 G CA 0.958 45.452 45.100 -1.010 0.000 0.759 423 G HN 0.409 nan 8.290 nan 0.000 0.562 424 Y N 1.131 121.312 120.300 -0.199 0.000 2.163 424 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 424 Y C 2.547 178.408 175.900 -0.066 0.000 1.136 424 Y CA 1.427 59.468 58.100 -0.098 0.000 1.147 424 Y CB -0.142 38.283 38.460 -0.058 0.000 0.987 424 Y HN 0.196 nan 8.280 nan 0.000 0.509 425 I N -1.023 119.513 120.570 -0.058 0.000 2.202 425 I HA -0.254 3.916 4.170 0.000 0.000 0.242 425 I C 2.208 178.254 176.117 -0.119 0.000 1.091 425 I CA 1.402 62.643 61.300 -0.099 0.000 1.368 425 I CB -0.611 37.401 38.000 0.018 0.000 1.058 425 I HN 0.235 nan 8.210 nan 0.000 0.410 426 F N 2.221 122.043 119.950 -0.212 0.000 2.043 426 F HA -0.305 4.222 4.527 0.000 0.000 0.297 426 F C 2.513 178.290 175.800 -0.037 0.000 1.121 426 F CA 1.915 59.837 58.000 -0.130 0.000 1.199 426 F CB -0.256 38.626 39.000 -0.196 0.000 0.968 426 F HN -0.159 nan 8.300 nan 0.000 0.478 427 K N -0.325 120.087 120.400 0.020 0.000 2.063 427 K HA -0.259 4.061 4.320 0.000 0.000 0.208 427 K C 2.016 178.563 176.600 -0.088 0.000 1.048 427 K CA 1.882 58.156 56.287 -0.023 0.000 0.928 427 K CB -0.356 32.113 32.500 -0.051 0.000 0.713 427 K HN 0.265 nan 8.250 nan 0.000 0.442 428 E N 1.222 121.307 120.200 -0.193 0.000 2.051 428 E HA -0.139 4.211 4.350 0.000 0.000 0.192 428 E C 1.593 178.133 176.600 -0.098 0.000 0.991 428 E CA 1.508 57.799 56.400 -0.183 0.000 0.799 428 E CB 0.169 29.683 29.700 -0.309 0.000 0.748 428 E HN 0.150 nan 8.360 nan 0.000 0.449 429 K N -0.870 119.458 120.400 -0.119 0.000 2.148 429 K HA -0.097 4.223 4.320 0.000 0.000 0.204 429 K C 1.965 178.600 176.600 0.058 0.000 1.050 429 K CA 0.846 57.090 56.287 -0.071 0.000 0.942 429 K CB -0.196 32.196 32.500 -0.181 0.000 0.724 429 K HN 0.121 nan 8.250 nan 0.000 0.446 430 F N 1.819 121.669 119.950 -0.168 0.000 2.084 430 F HA -0.204 4.323 4.527 0.000 0.000 0.296 430 F C 2.296 178.047 175.800 -0.081 0.000 1.111 430 F CA 1.426 59.358 58.000 -0.114 0.000 1.224 430 F CB -0.493 38.331 39.000 -0.294 0.000 0.991 430 F HN -0.020 nan 8.300 nan 0.000 0.471 431 A N 0.493 123.423 122.820 0.184 0.000 1.869 431 A HA -0.311 4.009 4.320 0.000 0.000 0.218 431 A C 2.241 179.827 177.584 0.002 0.000 1.203 431 A CA 2.446 54.534 52.037 0.084 0.000 0.638 431 A CB -0.999 18.025 19.000 0.040 0.000 0.831 431 A HN 0.469 nan 8.150 nan 0.000 0.450 432 K N -0.598 119.797 120.400 -0.008 0.000 2.113 432 K HA -0.145 4.175 4.320 0.000 0.000 0.208 432 K C 2.224 178.804 176.600 -0.034 0.000 1.047 432 K CA 1.285 57.561 56.287 -0.019 0.000 0.928 432 K CB -0.328 32.164 32.500 -0.014 0.000 0.716 432 K HN 0.507 nan 8.250 nan 0.000 0.446 433 A N 0.970 123.760 122.820 -0.050 0.000 1.898 433 A HA -0.014 4.306 4.320 0.000 0.000 0.214 433 A C 1.185 178.633 177.584 -0.226 0.000 1.183 433 A CA 0.543 52.511 52.037 -0.115 0.000 0.622 433 A CB 0.054 18.993 19.000 -0.102 0.000 0.824 433 A HN 0.055 nan 8.150 nan 0.000 0.444 434 V N 1.283 121.033 119.914 -0.272 0.000 2.287 434 V HA 0.448 4.568 4.120 0.000 0.000 0.246 434 V C 1.470 177.494 176.094 -0.117 0.000 1.165 434 V CA 0.162 62.318 62.300 -0.240 0.000 1.088 434 V CB -1.429 30.274 31.823 -0.199 0.000 1.242 434 V HN 0.951 nan 8.190 nan 0.000 0.497 435 G N 5.406 114.143 108.800 -0.105 0.000 2.651 435 G HA2 -0.278 3.682 3.960 0.000 0.000 0.315 435 G HA3 -0.278 3.682 3.960 0.000 0.000 0.315 435 G C -0.112 174.759 174.900 -0.048 0.000 1.258 435 G CA 1.018 46.079 45.100 -0.064 0.000 1.002 435 G HN 0.705 nan 8.290 nan 0.000 0.551 436 Q N -1.619 118.163 119.800 -0.030 0.000 2.707 436 Q HA 0.615 4.955 4.340 0.000 0.000 0.307 436 Q C 0.650 176.645 176.000 -0.007 0.000 0.934 436 Q CA 0.662 56.453 55.803 -0.019 0.000 0.753 436 Q CB 1.132 29.859 28.738 -0.017 0.000 1.478 436 Q HN 2.406 nan 8.270 nan 0.000 0.458 437 G N -0.104 108.694 108.800 -0.004 0.000 3.076 437 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 437 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 437 G C -0.651 174.251 174.900 0.005 0.000 1.589 437 G CA -0.198 44.902 45.100 0.000 0.000 1.044 437 G HN 1.397 nan 8.290 nan 0.000 0.563 438 C N 0.420 119.726 119.300 0.010 0.000 2.608 438 C HA 0.777 5.237 4.460 0.000 0.000 0.325 438 C C -0.342 174.662 174.990 0.024 0.000 1.147 438 C CA 0.103 59.129 59.018 0.014 0.000 1.359 438 C CB 1.104 28.849 27.740 0.008 0.000 1.912 438 C HN 1.352 nan 8.230 nan 0.000 0.466 439 V N 6.664 126.600 119.914 0.037 0.000 2.383 439 V HA 0.314 4.434 4.120 0.000 0.000 0.264 439 V C 0.899 177.001 176.094 0.014 0.000 1.001 439 V CA -0.039 62.295 62.300 0.056 0.000 0.828 439 V CB 0.519 32.431 31.823 0.148 0.000 1.069 439 V HN 1.004 nan 8.190 nan 0.000 0.451 440 E N 1.291 121.490 120.200 -0.002 0.000 2.253 440 E HA -0.256 4.094 4.350 0.000 0.000 0.202 440 E C 1.688 178.252 176.600 -0.059 0.000 1.014 440 E CA 1.324 57.710 56.400 -0.023 0.000 0.823 440 E CB 0.059 29.751 29.700 -0.013 0.000 0.736 440 E HN 0.634 nan 8.360 nan 0.000 0.478 441 I N 0.385 120.912 120.570 -0.073 0.000 2.493 441 I HA -0.114 4.056 4.170 0.000 0.000 0.254 441 I C 2.345 178.275 176.117 -0.312 0.000 1.160 441 I CA 0.989 62.205 61.300 -0.140 0.000 1.445 441 I CB -0.568 37.385 38.000 -0.079 0.000 1.086 441 I HN 0.076 nan 8.210 nan 0.000 0.433 442 G N -1.126 107.393 108.800 -0.468 0.000 2.432 442 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 442 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 442 G C 1.839 176.613 174.900 -0.210 0.000 1.135 442 G CA 1.034 45.653 45.100 -0.801 0.000 0.767 442 G HN 0.409 nan 8.290 nan 0.000 0.550 443 S N -0.191 115.444 115.700 -0.110 0.000 2.368 443 S HA -0.146 4.324 4.470 0.000 0.000 0.224 443 S C 2.372 176.965 174.600 -0.012 0.000 1.029 443 S CA 1.896 60.093 58.200 -0.006 0.000 0.988 443 S CB -0.234 62.958 63.200 -0.013 0.000 0.838 443 S HN 0.460 nan 8.310 nan 0.000 0.462 444 Q N 0.972 120.724 119.800 -0.080 0.000 2.119 444 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 444 Q C 2.216 178.139 176.000 -0.130 0.000 0.972 444 Q CA 1.397 57.141 55.803 -0.097 0.000 0.847 444 Q CB -0.159 28.503 28.738 -0.127 0.000 0.903 444 Q HN 0.315 nan 8.270 nan 0.000 0.433 445 R N -0.518 119.885 120.500 -0.162 0.000 2.082 445 R HA -0.182 4.158 4.340 0.000 0.000 0.234 445 R C 2.212 178.444 176.300 -0.113 0.000 1.136 445 R CA 1.776 57.792 56.100 -0.139 0.000 0.935 445 R CB -1.408 28.839 30.300 -0.089 0.000 0.842 445 R HN 0.435 nan 8.270 nan 0.000 0.430 446 Y N 2.201 122.361 120.300 -0.232 0.000 2.151 446 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 446 Y C 2.261 178.034 175.900 -0.212 0.000 1.166 446 Y CA 1.796 59.671 58.100 -0.375 0.000 1.163 446 Y CB -0.107 38.128 38.460 -0.376 0.000 0.974 446 Y HN 0.006 nan 8.280 nan 0.000 0.511 447 K N -0.146 120.205 120.400 -0.081 0.000 2.032 447 K HA -0.206 4.114 4.320 0.000 0.000 0.209 447 K C 2.083 178.606 176.600 -0.128 0.000 1.048 447 K CA 1.927 58.164 56.287 -0.083 0.000 0.927 447 K CB -0.444 32.056 32.500 0.001 0.000 0.712 447 K HN 0.351 nan 8.250 nan 0.000 0.441 448 L N -0.012 121.147 121.223 -0.106 0.000 2.131 448 L HA -0.131 4.209 4.340 0.000 0.000 0.210 448 L C 2.479 179.301 176.870 -0.081 0.000 1.092 448 L CA 1.196 56.001 54.840 -0.058 0.000 0.759 448 L CB -0.673 41.372 42.059 -0.024 0.000 0.903 448 L HN 0.392 nan 8.230 nan 0.000 0.435 449 G N -0.694 107.990 108.800 -0.193 0.000 2.402 449 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 449 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 449 G C 1.580 176.335 174.900 -0.241 0.000 1.162 449 G CA 0.751 45.719 45.100 -0.220 0.000 0.777 449 G HN 0.187 nan 8.290 nan 0.000 0.539 450 V N 0.649 120.332 119.914 -0.384 0.000 2.427 450 V HA -0.118 4.002 4.120 0.000 0.000 0.248 450 V C 2.923 178.987 176.094 -0.050 0.000 1.051 450 V CA 1.717 63.829 62.300 -0.314 0.000 1.048 450 V CB -0.387 31.198 31.823 -0.396 0.000 0.666 450 V HN 0.331 nan 8.190 nan 0.000 0.456 451 R N -0.495 120.007 120.500 0.002 0.000 2.092 451 R HA -0.071 4.269 4.340 0.000 0.000 0.231 451 R C 2.306 178.657 176.300 0.086 0.000 1.119 451 R CA 1.162 57.319 56.100 0.095 0.000 0.970 451 R CB -0.376 29.964 30.300 0.067 0.000 0.864 451 R HN 0.383 nan 8.270 nan 0.000 0.440 452 L N 0.325 121.584 121.223 0.059 0.000 2.093 452 L HA -0.200 4.140 4.340 0.000 0.000 0.208 452 L C 2.348 179.263 176.870 0.075 0.000 1.085 452 L CA 1.498 56.382 54.840 0.073 0.000 0.755 452 L CB -0.341 41.788 42.059 0.117 0.000 0.904 452 L HN 0.194 nan 8.230 nan 0.000 0.435 453 Y N -0.125 120.126 120.300 -0.081 0.000 2.114 453 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 453 Y C 2.402 178.250 175.900 -0.087 0.000 1.143 453 Y CA 1.914 59.935 58.100 -0.133 0.000 1.135 453 Y CB -0.793 37.493 38.460 -0.290 0.000 0.980 453 Y HN 0.122 nan 8.280 nan 0.000 0.499 454 Y N 0.686 120.914 120.300 -0.121 0.000 2.181 454 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 454 Y C 2.878 178.672 175.900 -0.176 0.000 1.146 454 Y CA 1.766 59.735 58.100 -0.218 0.000 1.164 454 Y CB -0.903 37.533 38.460 -0.040 0.000 0.982 454 Y HN 0.158 nan 8.280 nan 0.000 0.515 455 R N -0.026 120.497 120.500 0.038 0.000 2.105 455 R HA -0.130 4.210 4.340 0.000 0.000 0.239 455 R C 1.837 178.065 176.300 -0.120 0.000 1.135 455 R CA 1.768 57.849 56.100 -0.033 0.000 0.967 455 R CB -0.403 29.884 30.300 -0.021 0.000 0.861 455 R HN 0.225 nan 8.270 nan 0.000 0.442 456 V N 1.120 120.923 119.914 -0.185 0.000 2.488 456 V HA -0.184 3.936 4.120 0.000 0.000 0.246 456 V C 2.415 178.358 176.094 -0.251 0.000 1.046 456 V CA 1.645 63.764 62.300 -0.302 0.000 1.053 456 V CB -0.386 31.122 31.823 -0.525 0.000 0.679 456 V HN 0.430 nan 8.190 nan 0.000 0.458 457 M N 0.153 119.616 119.600 -0.228 0.000 2.108 457 M HA -0.245 4.235 4.480 0.000 0.000 0.261 457 M C 2.217 178.409 176.300 -0.181 0.000 1.066 457 M CA 2.262 57.456 55.300 -0.177 0.000 1.107 457 M CB -0.169 32.317 32.600 -0.191 0.000 1.356 457 M HN 0.436 nan 8.290 nan 0.000 0.406 458 E N -0.956 119.150 120.200 -0.155 0.000 2.107 458 E HA -0.183 4.167 4.350 0.000 0.000 0.191 458 E C 1.920 178.420 176.600 -0.167 0.000 0.982 458 E CA 1.358 57.669 56.400 -0.150 0.000 0.809 458 E CB -0.023 29.629 29.700 -0.080 0.000 0.756 458 E HN 0.548 nan 8.360 nan 0.000 0.459 459 S N -0.113 115.488 115.700 -0.165 0.000 2.368 459 S HA -0.139 4.331 4.470 0.000 0.000 0.224 459 S C 2.020 176.500 174.600 -0.201 0.000 1.029 459 S CA 1.243 59.346 58.200 -0.162 0.000 0.988 459 S CB -0.127 62.972 63.200 -0.168 0.000 0.838 459 S HN 0.275 nan 8.310 nan 0.000 0.462 460 M N 0.769 120.228 119.600 -0.236 0.000 2.080 460 M HA -0.087 4.393 4.480 0.000 0.000 0.260 460 M C 2.166 178.240 176.300 -0.378 0.000 1.068 460 M CA 1.469 56.612 55.300 -0.261 0.000 1.109 460 M CB -0.677 31.787 32.600 -0.227 0.000 1.342 460 M HN 0.321 nan 8.290 nan 0.000 0.405 461 L N 0.074 120.992 121.223 -0.508 0.000 1.989 461 L HA -0.256 4.084 4.340 0.000 0.000 0.211 461 L C 2.565 179.082 176.870 -0.589 0.000 1.071 461 L CA 1.545 55.870 54.840 -0.858 0.000 0.749 461 L CB -0.719 40.599 42.059 -1.236 0.000 0.890 461 L HN 0.298 nan 8.230 nan 0.000 0.431 462 K N -0.510 119.712 120.400 -0.296 0.000 2.074 462 K HA -0.221 4.099 4.320 0.000 0.000 0.209 462 K C 2.395 178.953 176.600 -0.071 0.000 1.048 462 K CA 1.828 58.084 56.287 -0.051 0.000 0.926 462 K CB -0.304 32.187 32.500 -0.015 0.000 0.713 462 K HN 0.209 nan 8.250 nan 0.000 0.444 463 S N 0.854 116.474 115.700 -0.133 0.000 2.382 463 S HA -0.142 4.328 4.470 0.000 0.000 0.228 463 S C 1.777 176.325 174.600 -0.085 0.000 1.027 463 S CA 1.148 59.288 58.200 -0.100 0.000 0.991 463 S CB -0.053 63.076 63.200 -0.118 0.000 0.823 463 S HN 0.194 nan 8.310 nan 0.000 0.469 464 E N 1.054 121.160 120.200 -0.157 0.000 2.107 464 E HA -0.081 4.269 4.350 0.000 0.000 0.191 464 E C 2.036 178.725 176.600 0.149 0.000 0.982 464 E CA 0.844 57.207 56.400 -0.062 0.000 0.809 464 E CB -0.512 29.034 29.700 -0.257 0.000 0.756 464 E HN 0.776 nan 8.360 nan 0.000 0.459 465 E N 0.961 121.271 120.200 0.183 0.000 2.085 465 E HA -0.246 4.104 4.350 0.000 0.000 0.194 465 E C 1.815 178.500 176.600 0.142 0.000 0.994 465 E CA 1.482 58.054 56.400 0.286 0.000 0.801 465 E CB 0.068 29.962 29.700 0.324 0.000 0.743 465 E HN 0.045 nan 8.360 nan 0.000 0.453 466 E N 0.383 120.632 120.200 0.082 0.000 2.418 466 E HA -0.135 4.215 4.350 0.000 0.000 0.197 466 E C 1.848 178.469 176.600 0.035 0.000 1.026 466 E CA 0.697 57.125 56.400 0.047 0.000 0.862 466 E CB 0.010 29.724 29.700 0.024 0.000 0.799 466 E HN 0.148 nan 8.360 nan 0.000 0.518 467 R N -0.457 120.069 120.500 0.043 0.000 2.195 467 R HA 0.238 4.579 4.340 0.000 0.000 0.197 467 R C -0.052 176.269 176.300 0.036 0.000 0.990 467 R CA 0.279 56.396 56.100 0.029 0.000 1.048 467 R CB 0.262 30.571 30.300 0.016 0.000 0.997 467 R HN 0.165 nan 8.270 nan 0.000 0.502 468 L N 0.190 121.450 121.223 0.061 0.000 2.323 468 L HA 0.430 4.770 4.340 0.000 0.000 0.265 468 L C -0.248 176.649 176.870 0.045 0.000 1.012 468 L CA -0.913 53.953 54.840 0.043 0.000 0.820 468 L CB 2.325 44.416 42.059 0.053 0.000 1.334 468 L HN -0.150 nan 8.230 nan 0.000 0.427 469 S N 2.055 117.762 115.700 0.013 0.000 2.560 469 S HA 0.498 4.968 4.470 0.000 0.000 0.227 469 S C -0.239 174.354 174.600 -0.011 0.000 1.280 469 S CA -0.229 57.980 58.200 0.015 0.000 1.260 469 S CB -0.392 62.812 63.200 0.007 0.000 1.002 469 S HN 0.378 nan 8.310 nan 0.000 0.509 470 I N 0.866 121.413 120.570 -0.037 0.000 2.785 470 I HA 0.349 4.519 4.170 0.000 0.000 0.302 470 I C -0.592 175.430 176.117 -0.158 0.000 1.069 470 I CA -0.723 60.499 61.300 -0.130 0.000 1.045 470 I CB 2.411 40.281 38.000 -0.218 0.000 1.236 470 I HN 0.017 nan 8.210 nan 0.000 0.429 471 Q N 4.167 123.883 119.800 -0.139 0.000 2.165 471 Q HA 0.323 4.663 4.340 0.000 0.000 0.245 471 Q C -0.698 175.291 176.000 -0.019 0.000 0.841 471 Q CA -0.097 55.715 55.803 0.015 0.000 1.078 471 Q CB 0.315 29.079 28.738 0.043 0.000 1.169 471 Q HN 0.478 nan 8.270 nan 0.000 0.475 472 N N -0.203 118.298 118.700 -0.332 0.000 2.558 472 N HA 0.225 4.965 4.740 0.000 0.000 0.285 472 N C -1.328 173.972 175.510 -0.350 0.000 1.112 472 N CA -0.246 52.709 53.050 -0.158 0.000 0.857 472 N CB 0.593 39.028 38.487 -0.087 0.000 1.376 472 N HN -0.024 nan 8.380 nan 0.000 0.526 473 F N 2.589 122.577 119.950 0.063 0.000 2.942 473 F HA 0.292 4.819 4.527 0.000 0.000 0.324 473 F C 1.866 177.671 175.800 0.007 0.000 1.265 473 F CA -0.431 57.567 58.000 -0.003 0.000 1.255 473 F CB 0.618 39.580 39.000 -0.063 0.000 1.048 473 F HN 0.467 nan 8.300 nan 0.000 0.512 474 S N 0.850 116.616 115.700 0.111 0.000 2.365 474 S HA -0.270 4.200 4.470 0.000 0.000 0.221 474 S C 2.502 177.148 174.600 0.077 0.000 1.037 474 S CA 1.936 60.192 58.200 0.093 0.000 1.060 474 S CB -0.067 63.163 63.200 0.051 0.000 0.974 474 S HN 0.570 nan 8.310 nan 0.000 0.427 475 K N 0.059 120.486 120.400 0.045 0.000 2.034 475 K HA -0.191 4.129 4.320 0.000 0.000 0.214 475 K C 2.204 178.813 176.600 0.016 0.000 1.051 475 K CA 1.865 58.170 56.287 0.030 0.000 0.931 475 K CB -0.458 32.049 32.500 0.011 0.000 0.715 475 K HN 0.358 nan 8.250 nan 0.000 0.446 476 L N 1.283 122.489 121.223 -0.027 0.000 2.046 476 L HA -0.126 4.214 4.340 0.000 0.000 0.208 476 L C 1.849 178.640 176.870 -0.132 0.000 1.077 476 L CA 1.610 56.336 54.840 -0.190 0.000 0.747 476 L CB -0.241 41.625 42.059 -0.322 0.000 0.896 476 L HN 0.232 nan 8.230 nan 0.000 0.432 477 L N -0.382 120.862 121.223 0.036 0.000 2.554 477 L HA -0.003 4.337 4.340 0.000 0.000 0.226 477 L C 1.235 178.291 176.870 0.310 0.000 1.137 477 L CA 0.262 55.242 54.840 0.233 0.000 0.863 477 L CB -0.547 41.666 42.059 0.255 0.000 0.985 477 L HN 0.386 nan 8.230 nan 0.000 0.451 478 N N -0.585 118.226 118.700 0.185 0.000 2.230 478 N HA -0.012 4.728 4.740 0.000 0.000 0.202 478 N C 0.049 175.666 175.510 0.179 0.000 1.119 478 N CA 0.194 53.332 53.050 0.148 0.000 0.851 478 N CB 0.470 39.005 38.487 0.081 0.000 0.990 478 N HN 0.167 nan 8.380 nan 0.000 0.497 479 D N 1.278 121.828 120.400 0.250 0.000 2.393 479 D HA 0.046 4.686 4.640 0.000 0.000 0.232 479 D C 1.067 177.555 176.300 0.314 0.000 1.192 479 D CA -0.125 54.016 54.000 0.234 0.000 0.882 479 D CB 0.304 41.217 40.800 0.188 0.000 1.038 479 D HN 0.101 nan 8.370 nan 0.000 0.499 480 N N 4.278 123.103 118.700 0.208 0.000 2.069 480 N HA -0.213 4.527 4.740 0.000 0.000 0.196 480 N C 1.580 177.197 175.510 0.179 0.000 1.024 480 N CA 0.953 54.108 53.050 0.176 0.000 0.869 480 N CB 0.202 38.750 38.487 0.101 0.000 1.035 480 N HN 0.446 nan 8.380 nan 0.000 0.434 481 I N 0.853 121.517 120.570 0.157 0.000 2.226 481 I HA -0.222 3.948 4.170 0.000 0.000 0.245 481 I C 2.288 178.480 176.117 0.124 0.000 1.100 481 I CA 0.751 62.127 61.300 0.127 0.000 1.374 481 I CB -1.656 36.415 38.000 0.118 0.000 1.057 481 I HN 0.144 nan 8.210 nan 0.000 0.413 482 F N 2.379 122.348 119.950 0.032 0.000 2.065 482 F HA -0.295 4.232 4.527 0.000 0.000 0.298 482 F C 2.849 178.626 175.800 -0.037 0.000 1.112 482 F CA 2.017 59.989 58.000 -0.048 0.000 1.212 482 F CB -0.808 38.119 39.000 -0.122 0.000 0.975 482 F HN 0.196 nan 8.300 nan 0.000 0.476 483 H N -0.830 118.108 119.070 -0.220 0.000 2.387 483 H HA -0.157 4.399 4.556 0.000 0.000 0.299 483 H C 2.236 177.465 175.328 -0.165 0.000 1.090 483 H CA 1.873 57.788 56.048 -0.222 0.000 1.332 483 H CB -0.397 29.400 29.762 0.058 0.000 1.386 483 H HN 0.343 nan 8.280 nan 0.000 0.516 484 M N 0.420 120.033 119.600 0.022 0.000 2.086 484 M HA -0.131 4.349 4.480 0.000 0.000 0.261 484 M C 2.485 178.776 176.300 -0.014 0.000 1.067 484 M CA 1.266 56.569 55.300 0.006 0.000 1.116 484 M CB -0.043 32.586 32.600 0.048 0.000 1.348 484 M HN -0.009 nan 8.290 nan 0.000 0.407 485 S N 0.238 115.911 115.700 -0.045 0.000 2.348 485 S HA -0.136 4.334 4.470 0.000 0.000 0.221 485 S C 1.905 176.415 174.600 -0.151 0.000 1.033 485 S CA 1.332 59.501 58.200 -0.051 0.000 1.010 485 S CB -0.716 62.416 63.200 -0.113 0.000 0.891 485 S HN 0.498 nan 8.310 nan 0.000 0.442 486 L N 1.206 122.277 121.223 -0.253 0.000 1.990 486 L HA -0.134 4.206 4.340 0.000 0.000 0.213 486 L C 2.388 179.275 176.870 0.028 0.000 1.072 486 L CA 1.571 56.317 54.840 -0.157 0.000 0.755 486 L CB -0.401 41.448 42.059 -0.350 0.000 0.889 486 L HN 0.358 nan 8.230 nan 0.000 0.432 487 L N -0.816 120.386 121.223 -0.036 0.000 2.093 487 L HA -0.188 4.152 4.340 0.000 0.000 0.208 487 L C 2.688 179.520 176.870 -0.063 0.000 1.085 487 L CA 1.379 56.108 54.840 -0.186 0.000 0.755 487 L CB -0.425 41.330 42.059 -0.507 0.000 0.904 487 L HN 0.320 nan 8.230 nan 0.000 0.435 488 A N -0.940 121.901 122.820 0.034 0.000 1.883 488 A HA -0.299 4.021 4.320 0.000 0.000 0.217 488 A C 2.473 180.238 177.584 0.301 0.000 1.186 488 A CA 1.843 54.007 52.037 0.212 0.000 0.624 488 A CB -1.406 17.818 19.000 0.374 0.000 0.822 488 A HN 0.628 nan 8.150 nan 0.000 0.444 489 C N -0.890 118.463 119.300 0.088 0.000 2.432 489 C HA 0.052 4.512 4.460 0.000 0.000 0.277 489 C C 3.238 178.097 174.990 -0.217 0.000 1.249 489 C CA 1.227 60.114 59.018 -0.218 0.000 1.725 489 C CB -1.374 25.906 27.740 -0.767 0.000 2.028 489 C HN 0.697 nan 8.230 nan 0.000 0.477 490 A N 0.191 122.977 122.820 -0.057 0.000 1.892 490 A HA -0.180 4.140 4.320 0.000 0.000 0.218 490 A C 2.178 179.794 177.584 0.054 0.000 1.188 490 A CA 2.139 54.238 52.037 0.103 0.000 0.631 490 A CB -0.824 18.280 19.000 0.174 0.000 0.822 490 A HN 0.686 nan 8.150 nan 0.000 0.447 491 L N -1.169 120.074 121.223 0.034 0.000 2.093 491 L HA -0.183 4.157 4.340 0.000 0.000 0.208 491 L C 2.674 179.655 176.870 0.186 0.000 1.085 491 L CA 1.621 56.501 54.840 0.066 0.000 0.755 491 L CB -0.430 41.662 42.059 0.055 0.000 0.904 491 L HN 0.500 nan 8.230 nan 0.000 0.435 492 E N 0.201 120.529 120.200 0.213 0.000 2.085 492 E HA -0.175 4.175 4.350 0.000 0.000 0.194 492 E C 2.035 178.763 176.600 0.214 0.000 0.994 492 E CA 1.505 58.069 56.400 0.273 0.000 0.801 492 E CB -0.216 29.683 29.700 0.331 0.000 0.743 492 E HN 0.194 nan 8.360 nan 0.000 0.453 493 V N -0.143 119.844 119.914 0.122 0.000 2.220 493 V HA -0.289 3.831 4.120 0.000 0.000 0.246 493 V C 2.472 178.648 176.094 0.137 0.000 1.049 493 V CA 1.772 64.138 62.300 0.109 0.000 1.003 493 V CB -0.794 31.078 31.823 0.083 0.000 0.634 493 V HN 0.197 nan 8.190 nan 0.000 0.444 494 V N -0.422 119.589 119.914 0.161 0.000 2.231 494 V HA -0.440 3.680 4.120 0.000 0.000 0.250 494 V C 2.424 178.708 176.094 0.318 0.000 1.058 494 V CA 2.908 65.347 62.300 0.232 0.000 1.022 494 V CB -0.674 31.255 31.823 0.175 0.000 0.640 494 V HN 0.469 nan 8.190 nan 0.000 0.445 495 M N -0.582 119.186 119.600 0.281 0.000 2.149 495 M HA -0.203 4.277 4.480 0.000 0.000 0.261 495 M C 2.296 178.722 176.300 0.211 0.000 1.064 495 M CA 2.134 57.618 55.300 0.306 0.000 1.102 495 M CB -0.558 32.252 32.600 0.348 0.000 1.369 495 M HN 0.458 nan 8.290 nan 0.000 0.408 496 A N 0.313 123.202 122.820 0.115 0.000 1.933 496 A HA -0.170 4.150 4.320 0.000 0.000 0.218 496 A C 2.223 179.762 177.584 -0.074 0.000 1.175 496 A CA 2.178 54.180 52.037 -0.059 0.000 0.628 496 A CB -1.253 17.607 19.000 -0.233 0.000 0.814 496 A HN 0.615 nan 8.150 nan 0.000 0.444 497 T N -2.656 111.864 114.554 -0.056 0.000 2.674 497 T HA -0.218 4.132 4.350 0.000 0.000 0.265 497 T C 1.512 176.061 174.700 -0.252 0.000 1.039 497 T CA 1.619 63.595 62.100 -0.208 0.000 1.150 497 T CB -0.723 67.934 68.868 -0.351 0.000 0.864 497 T HN 0.496 nan 8.240 nan 0.000 0.427 498 Y N 1.638 121.948 120.300 0.017 0.000 2.477 498 Y HA 0.421 4.971 4.550 0.000 0.000 0.303 498 Y C 2.716 178.629 175.900 0.021 0.000 1.202 498 Y CA -0.070 58.046 58.100 0.025 0.000 1.282 498 Y CB -0.567 37.921 38.460 0.046 0.000 1.071 498 Y HN 0.282 nan 8.280 nan 0.000 0.510 499 S N 1.040 116.795 115.700 0.092 0.000 2.472 499 S HA -0.125 4.345 4.470 0.000 0.000 0.213 499 S C 1.098 175.711 174.600 0.022 0.000 1.064 499 S CA 0.467 58.693 58.200 0.042 0.000 1.144 499 S CB -0.086 63.095 63.200 -0.031 0.000 1.085 499 S HN 0.258 nan 8.310 nan 0.000 0.405 500 R N 2.544 123.039 120.500 -0.009 0.000 3.110 500 R HA 0.085 4.425 4.340 0.000 0.000 0.347 500 R C 0.230 176.536 176.300 0.009 0.000 0.931 500 R CA 0.313 56.408 56.100 -0.009 0.000 1.003 500 R CB -1.956 28.332 30.300 -0.020 0.000 0.955 500 R HN 0.546 nan 8.270 nan 0.000 0.405 509 G N 1.790 110.477 108.800 -0.188 0.000 2.671 509 G HA2 0.529 4.490 3.960 0.000 0.000 0.318 509 G HA3 0.529 4.490 3.960 0.000 0.000 0.318 509 G C 0.526 175.304 174.900 -0.204 0.000 1.250 509 G CA -0.174 44.836 45.100 -0.151 0.000 1.028 509 G HN 2.072 nan 8.290 nan 0.000 0.501 510 T N 0.135 114.589 114.554 -0.167 0.000 3.453 510 T HA -0.291 4.059 4.350 0.000 0.000 0.390 510 T C 0.455 174.975 174.700 -0.301 0.000 0.768 510 T CA 1.026 63.029 62.100 -0.162 0.000 1.922 510 T CB -1.546 67.279 68.868 -0.072 0.000 1.745 510 T HN 0.660 nan 8.240 nan 0.000 0.649 511 D N 0.202 120.299 120.400 -0.504 0.000 2.335 511 D HA 0.101 4.741 4.640 0.000 0.000 0.236 511 D C 1.054 176.957 176.300 -0.661 0.000 1.297 511 D CA -0.722 52.679 54.000 -0.998 0.000 0.906 511 D CB 0.215 40.406 40.800 -1.015 0.000 1.164 511 D HN 0.396 nan 8.370 nan 0.000 0.469 512 L N 1.682 122.447 121.223 -0.764 0.000 3.152 512 L HA -0.194 4.147 4.340 0.000 0.000 0.321 512 L C -0.533 176.383 176.870 0.077 0.000 0.979 512 L CA 1.345 56.199 54.840 0.023 0.000 0.936 512 L CB -1.179 41.004 42.059 0.206 0.000 1.465 512 L HN 0.370 nan 8.230 nan 0.000 0.505 513 S N 6.620 122.421 115.700 0.168 0.000 2.794 513 S HA 0.204 4.675 4.470 0.000 0.000 0.244 513 S C 0.182 174.965 174.600 0.304 0.000 1.045 513 S CA 0.115 58.429 58.200 0.189 0.000 1.114 513 S CB -0.031 63.227 63.200 0.096 0.000 1.085 513 S HN 0.844 nan 8.310 nan 0.000 0.488 514 F N 1.412 121.456 119.950 0.156 0.000 2.532 514 F HA -0.322 4.205 4.527 0.000 0.000 0.744 514 F C -1.735 174.060 175.800 -0.008 0.000 0.485 514 F CA 1.750 59.783 58.000 0.054 0.000 0.751 514 F CB -1.606 37.380 39.000 -0.023 0.000 1.607 514 F HN 0.310 nan 8.300 nan 0.000 0.276 515 P HA -0.274 nan 4.420 nan 0.000 0.218 515 P C 1.387 178.471 177.300 -0.360 0.000 1.154 515 P CA 2.758 65.342 63.100 -0.860 0.000 0.872 515 P CB -0.707 30.730 31.700 -0.439 0.000 0.790 516 W N 1.087 122.234 121.300 -0.254 0.000 2.277 516 W HA -0.280 4.380 4.660 0.000 0.000 0.327 516 W C 2.208 178.657 176.519 -0.117 0.000 1.284 516 W CA 1.784 59.039 57.345 -0.149 0.000 1.277 516 W CB -1.334 28.072 29.460 -0.092 0.000 1.141 516 W HN -0.145 nan 8.180 nan 0.000 0.482 517 I N 0.595 121.163 120.570 -0.005 0.000 2.194 517 I HA -0.316 3.854 4.170 0.000 0.000 0.246 517 I C 2.330 178.302 176.117 -0.242 0.000 1.093 517 I CA 1.755 62.992 61.300 -0.105 0.000 1.355 517 I CB -1.092 37.001 38.000 0.155 0.000 1.046 517 I HN 0.105 nan 8.210 nan 0.000 0.413 518 L N -0.330 120.718 121.223 -0.292 0.000 2.017 518 L HA -0.251 4.089 4.340 0.000 0.000 0.208 518 L C 2.254 178.986 176.870 -0.230 0.000 1.073 518 L CA 1.979 56.666 54.840 -0.255 0.000 0.745 518 L CB -0.900 40.955 42.059 -0.340 0.000 0.894 518 L HN 0.291 nan 8.230 nan 0.000 0.432 519 N N -0.567 117.955 118.700 -0.296 0.000 2.142 519 N HA -0.132 4.608 4.740 0.000 0.000 0.186 519 N C 1.785 177.103 175.510 -0.320 0.000 1.023 519 N CA 0.839 53.728 53.050 -0.267 0.000 0.852 519 N CB -0.002 38.329 38.487 -0.260 0.000 0.998 519 N HN -0.013 nan 8.380 nan 0.000 0.424 520 V N 0.677 120.279 119.914 -0.520 0.000 2.324 520 V HA -0.201 3.919 4.120 0.000 0.000 0.250 520 V C 1.739 177.686 176.094 -0.245 0.000 1.060 520 V CA 1.425 63.414 62.300 -0.519 0.000 1.042 520 V CB -0.471 30.855 31.823 -0.828 0.000 0.650 520 V HN 0.363 nan 8.190 nan 0.000 0.450 521 L N -0.179 120.944 121.223 -0.167 0.000 2.607 521 L HA 0.273 4.613 4.340 0.000 0.000 0.228 521 L C 1.053 177.894 176.870 -0.047 0.000 1.123 521 L CA 0.178 54.980 54.840 -0.063 0.000 0.890 521 L CB -0.410 41.645 42.059 -0.006 0.000 1.103 521 L HN 0.482 nan 8.230 nan 0.000 0.468 522 N N 1.257 119.913 118.700 -0.075 0.000 2.758 522 N HA -0.215 4.525 4.740 0.000 0.000 0.248 522 N C -0.665 174.838 175.510 -0.012 0.000 1.076 522 N CA 0.543 53.567 53.050 -0.044 0.000 0.696 522 N CB -1.097 37.374 38.487 -0.026 0.000 0.979 522 N HN 0.264 nan 8.380 nan 0.000 0.550 523 L N 0.501 121.716 121.223 -0.013 0.000 2.322 523 L HA 0.383 4.723 4.340 0.000 0.000 0.281 523 L C 0.271 177.165 176.870 0.039 0.000 1.014 523 L CA -0.811 54.050 54.840 0.035 0.000 0.815 523 L CB 0.967 43.065 42.059 0.065 0.000 1.247 523 L HN -0.046 nan 8.230 nan 0.000 0.421 524 K N 2.570 123.019 120.400 0.082 0.000 2.237 524 K HA 0.194 4.514 4.320 0.000 0.000 0.270 524 K C 0.737 177.433 176.600 0.159 0.000 1.015 524 K CA 0.008 56.355 56.287 0.101 0.000 0.949 524 K CB 1.429 34.006 32.500 0.128 0.000 0.976 524 K HN 0.733 nan 8.250 nan 0.000 0.472 525 A N 2.579 125.487 122.820 0.147 0.000 1.978 525 A HA -0.191 4.129 4.320 0.000 0.000 0.220 525 A C 1.876 179.668 177.584 0.346 0.000 1.170 525 A CA 1.343 53.520 52.037 0.233 0.000 0.636 525 A CB -0.555 18.554 19.000 0.182 0.000 0.810 525 A HN 0.728 nan 8.150 nan 0.000 0.448 526 F N 1.137 121.175 119.950 0.148 0.000 2.146 526 F HA -0.127 4.400 4.527 0.000 0.000 0.298 526 F C 1.765 177.729 175.800 0.273 0.000 1.096 526 F CA 1.852 59.958 58.000 0.177 0.000 1.275 526 F CB -0.140 38.867 39.000 0.012 0.000 1.008 526 F HN 0.224 nan 8.300 nan 0.000 0.480 527 D N 0.070 120.580 120.400 0.183 0.000 2.097 527 D HA -0.237 4.403 4.640 0.000 0.000 0.195 527 D C 2.158 178.468 176.300 0.016 0.000 0.989 527 D CA 1.522 55.553 54.000 0.051 0.000 0.827 527 D CB -0.893 39.986 40.800 0.132 0.000 0.966 527 D HN 0.363 nan 8.370 nan 0.000 0.456 528 F N 1.127 121.081 119.950 0.007 0.000 2.120 528 F HA -0.315 4.212 4.527 0.000 0.000 0.300 528 F C 2.370 178.137 175.800 -0.056 0.000 1.095 528 F CA 1.423 59.429 58.000 0.010 0.000 1.249 528 F CB -0.524 38.556 39.000 0.134 0.000 0.995 528 F HN 0.031 nan 8.300 nan 0.000 0.480 529 Y N 1.146 121.463 120.300 0.029 0.000 2.274 529 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 529 Y C 2.052 177.806 175.900 -0.244 0.000 1.145 529 Y CA 1.761 59.790 58.100 -0.118 0.000 1.203 529 Y CB -0.966 37.437 38.460 -0.096 0.000 0.984 529 Y HN 0.013 nan 8.280 nan 0.000 0.533 530 K N -0.205 119.560 120.400 -1.058 0.000 2.360 530 K HA -0.105 4.215 4.320 0.000 0.000 0.201 530 K C 1.607 177.880 176.600 -0.545 0.000 1.046 530 K CA 1.221 56.912 56.287 -0.994 0.000 0.940 530 K CB -0.133 32.017 32.500 -0.584 0.000 0.748 530 K HN 0.377 nan 8.250 nan 0.000 0.465 531 V N 0.517 120.170 119.914 -0.435 0.000 3.477 531 V HA 0.075 4.195 4.120 0.000 0.000 0.297 531 V C 1.336 177.298 176.094 -0.220 0.000 1.433 531 V CA 0.074 62.223 62.300 -0.253 0.000 1.052 531 V CB 0.077 31.783 31.823 -0.195 0.000 0.895 531 V HN 0.172 nan 8.190 nan 0.000 0.438 532 I N 0.392 120.769 120.570 -0.322 0.000 2.142 532 I HA -0.229 3.941 4.170 0.000 0.000 0.240 532 I C 2.363 178.434 176.117 -0.076 0.000 1.078 532 I CA 2.249 63.407 61.300 -0.236 0.000 1.343 532 I CB -0.171 37.688 38.000 -0.235 0.000 1.046 532 I HN 0.404 nan 8.210 nan 0.000 0.405 533 E N 0.847 121.001 120.200 -0.077 0.000 2.058 533 E HA -0.228 4.122 4.350 0.000 0.000 0.194 533 E C 2.245 178.837 176.600 -0.013 0.000 0.997 533 E CA 1.902 58.285 56.400 -0.029 0.000 0.801 533 E CB 0.061 29.746 29.700 -0.024 0.000 0.746 533 E HN 0.322 nan 8.360 nan 0.000 0.450 534 S N -0.047 115.633 115.700 -0.034 0.000 2.383 534 S HA -0.160 4.310 4.470 0.000 0.000 0.229 534 S C 1.496 176.084 174.600 -0.019 0.000 1.030 534 S CA 1.032 59.209 58.200 -0.038 0.000 1.002 534 S CB -0.427 62.739 63.200 -0.057 0.000 0.829 534 S HN 0.356 nan 8.310 nan 0.000 0.467 535 F N 1.738 121.617 119.950 -0.119 0.000 2.171 535 F HA -0.026 4.501 4.527 0.000 0.000 0.300 535 F C 1.775 177.524 175.800 -0.085 0.000 1.090 535 F CA 1.090 59.024 58.000 -0.111 0.000 1.293 535 F CB -0.207 38.705 39.000 -0.147 0.000 1.013 535 F HN 0.128 nan 8.300 nan 0.000 0.486 536 I N -0.402 120.271 120.570 0.172 0.000 2.617 536 I HA -0.208 3.962 4.170 0.000 0.000 0.256 536 I C 2.125 178.247 176.117 0.010 0.000 1.167 536 I CA 0.870 62.232 61.300 0.102 0.000 1.469 536 I CB -0.320 37.720 38.000 0.066 0.000 1.098 536 I HN 0.010 nan 8.210 nan 0.000 0.436 537 K N 0.748 121.136 120.400 -0.020 0.000 2.155 537 K HA -0.009 4.311 4.320 0.000 0.000 0.203 537 K C 2.124 178.675 176.600 -0.082 0.000 1.052 537 K CA 1.297 57.556 56.287 -0.046 0.000 0.948 537 K CB -0.070 32.401 32.500 -0.049 0.000 0.728 537 K HN 0.267 nan 8.250 nan 0.000 0.448 538 A N 1.006 123.745 122.820 -0.135 0.000 2.072 538 A HA -0.051 4.269 4.320 0.000 0.000 0.216 538 A C 0.790 178.249 177.584 -0.208 0.000 1.156 538 A CA 0.623 52.545 52.037 -0.192 0.000 0.701 538 A CB 0.158 18.996 19.000 -0.271 0.000 0.816 538 A HN 0.073 nan 8.150 nan 0.000 0.458 539 E N 0.246 120.323 120.200 -0.205 0.000 2.173 539 E HA 0.463 4.813 4.350 0.000 0.000 0.249 539 E C 0.866 177.427 176.600 -0.065 0.000 0.923 539 E CA -0.147 56.159 56.400 -0.157 0.000 0.754 539 E CB 0.251 29.846 29.700 -0.175 0.000 1.177 539 E HN 0.151 nan 8.360 nan 0.000 0.430 540 G N 3.749 112.514 108.800 -0.057 0.000 2.776 540 G HA2 -0.153 3.807 3.960 0.000 0.000 0.209 540 G HA3 -0.153 3.807 3.960 0.000 0.000 0.209 540 G C 0.739 175.629 174.900 -0.017 0.000 1.145 540 G CA -0.029 45.052 45.100 -0.032 0.000 0.791 540 G HN 0.423 nan 8.290 nan 0.000 0.530 541 N N 0.012 118.703 118.700 -0.014 0.000 2.203 541 N HA 0.158 4.898 4.740 0.000 0.000 0.207 541 N C 0.322 175.841 175.510 0.015 0.000 1.130 541 N CA -0.159 52.890 53.050 -0.001 0.000 0.861 541 N CB 0.783 39.268 38.487 -0.003 0.000 1.005 541 N HN 0.247 nan 8.380 nan 0.000 0.507 542 L N 1.789 123.029 121.223 0.029 0.000 2.456 542 L HA 0.046 4.386 4.340 0.000 0.000 0.272 542 L C 1.294 178.181 176.870 0.029 0.000 1.189 542 L CA 0.091 54.961 54.840 0.050 0.000 0.846 542 L CB 0.369 42.476 42.059 0.080 0.000 1.111 542 L HN 0.103 nan 8.230 nan 0.000 0.475 543 T N -0.585 113.983 114.554 0.024 0.000 2.816 543 T HA 0.173 4.523 4.350 0.000 0.000 0.282 543 T C 1.079 175.788 174.700 0.015 0.000 0.993 543 T CA -0.659 61.448 62.100 0.012 0.000 0.994 543 T CB 1.190 70.058 68.868 0.000 0.000 1.025 543 T HN 0.666 nan 8.240 nan 0.000 0.529 544 R N 0.201 120.707 120.500 0.009 0.000 2.103 544 R HA -0.172 4.168 4.340 0.000 0.000 0.242 544 R C 2.080 178.389 176.300 0.015 0.000 1.142 544 R CA 1.893 58.000 56.100 0.011 0.000 0.960 544 R CB -0.393 29.912 30.300 0.007 0.000 0.858 544 R HN 0.758 nan 8.270 nan 0.000 0.439 545 E N 0.016 120.223 120.200 0.012 0.000 2.152 545 E HA -0.146 4.204 4.350 0.000 0.000 0.192 545 E C 1.699 178.322 176.600 0.038 0.000 0.983 545 E CA 1.164 57.575 56.400 0.017 0.000 0.818 545 E CB -0.063 29.636 29.700 -0.002 0.000 0.758 545 E HN 0.233 nan 8.360 nan 0.000 0.467 546 M N -0.392 119.229 119.600 0.035 0.000 2.200 546 M HA 0.046 4.526 4.480 0.000 0.000 0.265 546 M C 1.697 178.037 176.300 0.067 0.000 1.066 546 M CA 1.232 56.569 55.300 0.061 0.000 1.127 546 M CB -0.115 32.513 32.600 0.048 0.000 1.379 546 M HN 0.131 nan 8.290 nan 0.000 0.420 547 I N -0.581 120.012 120.570 0.039 0.000 2.202 547 I HA -0.301 3.869 4.170 0.000 0.000 0.242 547 I C 2.054 178.167 176.117 -0.007 0.000 1.091 547 I CA 1.054 62.364 61.300 0.016 0.000 1.368 547 I CB -0.444 37.563 38.000 0.013 0.000 1.058 547 I HN 0.167 nan 8.210 nan 0.000 0.410 548 K N 0.146 120.552 120.400 0.010 0.000 2.044 548 K HA -0.283 4.037 4.320 0.000 0.000 0.210 548 K C 2.120 178.721 176.600 0.001 0.000 1.049 548 K CA 1.663 57.950 56.287 -0.000 0.000 0.927 548 K CB -0.618 31.897 32.500 0.025 0.000 0.713 548 K HN 0.325 nan 8.250 nan 0.000 0.443 549 H N 0.072 119.114 119.070 -0.047 0.000 2.353 549 H HA -0.003 4.553 4.556 0.000 0.000 0.300 549 H C 1.591 176.862 175.328 -0.095 0.000 1.090 549 H CA 1.722 57.740 56.048 -0.050 0.000 1.327 549 H CB -0.141 29.606 29.762 -0.025 0.000 1.383 549 H HN 0.088 nan 8.280 nan 0.000 0.508 550 L N 0.021 121.138 121.223 -0.176 0.000 2.131 550 L HA -0.125 4.215 4.340 0.000 0.000 0.210 550 L C 2.548 179.249 176.870 -0.282 0.000 1.092 550 L CA 1.702 56.387 54.840 -0.259 0.000 0.759 550 L CB -0.421 41.543 42.059 -0.158 0.000 0.903 550 L HN 0.473 nan 8.230 nan 0.000 0.435 551 E N 0.279 120.326 120.200 -0.255 0.000 2.152 551 E HA -0.248 4.102 4.350 0.000 0.000 0.192 551 E C 2.272 178.572 176.600 -0.499 0.000 0.983 551 E CA 0.620 56.794 56.400 -0.376 0.000 0.818 551 E CB 0.190 29.683 29.700 -0.346 0.000 0.758 551 E HN 0.135 nan 8.360 nan 0.000 0.467 552 R N 0.434 120.739 120.500 -0.324 0.000 2.075 552 R HA -0.054 4.286 4.340 0.000 0.000 0.232 552 R C 2.174 178.360 176.300 -0.190 0.000 1.126 552 R CA 1.556 57.543 56.100 -0.188 0.000 0.963 552 R CB -1.107 29.139 30.300 -0.091 0.000 0.858 552 R HN 0.282 nan 8.270 nan 0.000 0.435 553 C N 0.182 119.237 119.300 -0.408 0.000 2.413 553 C HA -0.072 4.388 4.460 0.000 0.000 0.276 553 C C 2.500 177.307 174.990 -0.306 0.000 1.236 553 C CA 1.182 59.814 59.018 -0.644 0.000 1.735 553 C CB -0.837 26.220 27.740 -1.138 0.000 2.031 553 C HN 0.638 nan 8.230 nan 0.000 0.474 554 E N -0.272 119.807 120.200 -0.201 0.000 2.077 554 E HA -0.226 4.124 4.350 0.000 0.000 0.193 554 E C 1.799 178.464 176.600 0.109 0.000 0.989 554 E CA 1.345 57.737 56.400 -0.014 0.000 0.800 554 E CB -0.240 29.444 29.700 -0.027 0.000 0.746 554 E HN 0.771 nan 8.360 nan 0.000 0.452 555 H N -0.431 118.640 119.070 0.001 0.000 2.319 555 H HA -0.054 4.502 4.556 0.000 0.000 0.299 555 H C 2.316 177.688 175.328 0.073 0.000 1.092 555 H CA 1.156 57.223 56.048 0.032 0.000 1.302 555 H CB 0.103 29.878 29.762 0.021 0.000 1.373 555 H HN 0.078 nan 8.280 nan 0.000 0.497 556 R N 0.268 120.901 120.500 0.221 0.000 2.152 556 R HA -0.089 4.251 4.340 0.000 0.000 0.232 556 R C 2.172 178.616 176.300 0.240 0.000 1.117 556 R CA 1.013 57.244 56.100 0.218 0.000 0.981 556 R CB -0.062 30.393 30.300 0.258 0.000 0.870 556 R HN 0.385 nan 8.270 nan 0.000 0.451 557 I N 0.471 121.188 120.570 0.245 0.000 2.193 557 I HA -0.239 3.931 4.170 0.000 0.000 0.240 557 I C 2.252 178.481 176.117 0.187 0.000 1.084 557 I CA 1.349 62.789 61.300 0.233 0.000 1.365 557 I CB -0.157 37.989 38.000 0.244 0.000 1.064 557 I HN 0.113 nan 8.210 nan 0.000 0.410 558 M N 0.351 120.043 119.600 0.153 0.000 2.358 558 M HA -0.200 4.280 4.480 0.000 0.000 0.264 558 M C 2.150 178.661 176.300 0.352 0.000 1.064 558 M CA 1.583 56.998 55.300 0.193 0.000 1.093 558 M CB -0.447 32.222 32.600 0.115 0.000 1.401 558 M HN 0.326 nan 8.290 nan 0.000 0.440 559 E N -0.068 120.282 120.200 0.251 0.000 2.170 559 E HA -0.107 4.243 4.350 0.000 0.000 0.191 559 E C 1.539 178.277 176.600 0.230 0.000 0.981 559 E CA 1.603 58.113 56.400 0.184 0.000 0.830 559 E CB 0.215 29.975 29.700 0.100 0.000 0.775 559 E HN 0.475 nan 8.360 nan 0.000 0.470 560 S N -0.405 115.488 115.700 0.322 0.000 3.369 560 S HA 0.086 4.556 4.470 0.000 0.000 0.251 560 S C 1.838 176.630 174.600 0.321 0.000 1.093 560 S CA 0.021 58.420 58.200 0.330 0.000 0.952 560 S CB -0.761 62.543 63.200 0.173 0.000 0.965 560 S HN 0.168 nan 8.310 nan 0.000 0.436 561 L N 2.311 123.666 121.223 0.220 0.000 2.089 561 L HA -0.037 4.303 4.340 0.000 0.000 0.213 561 L C 2.881 179.827 176.870 0.126 0.000 1.079 561 L CA 1.745 56.676 54.840 0.152 0.000 0.758 561 L CB -0.725 41.408 42.059 0.123 0.000 0.891 561 L HN 0.616 nan 8.230 nan 0.000 0.433 562 A N -1.636 121.231 122.820 0.079 0.000 2.206 562 A HA -0.092 4.228 4.320 0.000 0.000 0.211 562 A C 1.235 178.572 177.584 -0.412 0.000 1.158 562 A CA 0.354 52.293 52.037 -0.162 0.000 0.761 562 A CB -0.600 18.241 19.000 -0.266 0.000 0.801 562 A HN 0.591 nan 8.150 nan 0.000 0.473 563 W N -0.450 120.869 121.300 0.031 0.000 2.991 563 W HA 0.441 5.101 4.660 0.000 0.000 0.391 563 W C 0.050 176.749 176.519 0.300 0.000 1.054 563 W CA -0.589 56.825 57.345 0.115 0.000 1.856 563 W CB -0.177 29.358 29.460 0.124 0.000 1.132 563 W HN -0.027 nan 8.180 nan 0.000 0.601 564 L N 0.769 122.195 121.223 0.338 0.000 2.452 564 L HA 0.063 4.403 4.340 0.000 0.000 0.267 564 L C 1.657 178.719 176.870 0.319 0.000 1.188 564 L CA 0.044 55.041 54.840 0.262 0.000 0.821 564 L CB 0.883 43.033 42.059 0.152 0.000 1.102 564 L HN -0.153 nan 8.230 nan 0.000 0.470 565 S N 0.190 115.995 115.700 0.175 0.000 2.584 565 S HA -0.102 4.368 4.470 0.000 0.000 0.240 565 S C 0.756 175.421 174.600 0.108 0.000 0.975 565 S CA 0.893 59.141 58.200 0.079 0.000 0.949 565 S CB -0.461 62.727 63.200 -0.019 0.000 0.761 565 S HN 0.759 nan 8.310 nan 0.000 0.536 566 D N -0.079 120.398 120.400 0.128 0.000 2.501 566 D HA 0.147 4.787 4.640 0.000 0.000 0.226 566 D C -0.038 176.327 176.300 0.108 0.000 1.198 566 D CA -0.119 53.938 54.000 0.095 0.000 0.830 566 D CB -0.047 40.789 40.800 0.060 0.000 1.014 566 D HN 0.019 nan 8.370 nan 0.000 0.496 567 S N 1.007 116.801 115.700 0.158 0.000 2.499 567 S HA 0.350 4.820 4.470 0.000 0.000 0.279 567 S C -1.710 172.869 174.600 -0.035 0.000 1.219 567 S CA -1.373 56.850 58.200 0.038 0.000 1.062 567 S CB 1.598 64.744 63.200 -0.091 0.000 0.978 567 S HN -0.182 nan 8.310 nan 0.000 0.489 568 P HA -0.095 nan 4.420 nan 0.000 0.221 568 P C 1.572 178.680 177.300 -0.320 0.000 1.145 568 P CA 0.447 63.498 63.100 -0.082 0.000 0.795 568 P CB 0.079 31.809 31.700 0.050 0.000 0.775 569 L N -1.619 119.170 121.223 -0.724 0.000 2.043 569 L HA -0.220 4.120 4.340 0.000 0.000 0.212 569 L C 1.904 178.356 176.870 -0.697 0.000 1.075 569 L CA 2.053 56.230 54.840 -1.105 0.000 0.752 569 L CB -0.685 40.486 42.059 -1.480 0.000 0.891 569 L HN -0.030 nan 8.230 nan 0.000 0.432 570 F N 0.246 120.035 119.950 -0.268 0.000 2.216 570 F HA -0.214 4.313 4.527 0.000 0.000 0.300 570 F C 2.370 178.110 175.800 -0.100 0.000 1.085 570 F CA 1.192 59.107 58.000 -0.141 0.000 1.326 570 F CB -0.567 38.390 39.000 -0.072 0.000 1.027 570 F HN 0.182 nan 8.300 nan 0.000 0.497 571 D N -0.251 120.172 120.400 0.037 0.000 2.194 571 D HA -0.083 4.557 4.640 0.000 0.000 0.204 571 D C 2.311 178.601 176.300 -0.016 0.000 0.964 571 D CA 0.620 54.634 54.000 0.023 0.000 0.846 571 D CB -0.284 40.529 40.800 0.022 0.000 0.962 571 D HN 0.147 nan 8.370 nan 0.000 0.490 572 L N 0.920 122.091 121.223 -0.086 0.000 2.093 572 L HA -0.044 4.296 4.340 0.000 0.000 0.208 572 L C 2.146 178.978 176.870 -0.062 0.000 1.085 572 L CA 1.150 55.941 54.840 -0.082 0.000 0.755 572 L CB -0.366 41.592 42.059 -0.168 0.000 0.904 572 L HN -0.002 nan 8.230 nan 0.000 0.435 573 I N -0.968 119.550 120.570 -0.087 0.000 2.439 573 I HA -0.263 3.907 4.170 0.000 0.000 0.251 573 I C 2.392 178.521 176.117 0.020 0.000 1.139 573 I CA 1.024 62.307 61.300 -0.030 0.000 1.438 573 I CB -0.260 37.730 38.000 -0.017 0.000 1.085 573 I HN 0.280 nan 8.210 nan 0.000 0.427 574 K N 0.594 121.012 120.400 0.030 0.000 2.243 574 K HA -0.182 4.138 4.320 0.000 0.000 0.201 574 K C 2.119 178.735 176.600 0.027 0.000 1.051 574 K CA 0.847 57.158 56.287 0.040 0.000 0.970 574 K CB 0.192 32.721 32.500 0.049 0.000 0.755 574 K HN 0.067 nan 8.250 nan 0.000 0.465 575 Q N 0.437 120.249 119.800 0.020 0.000 2.167 575 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 575 Q C 1.856 177.868 176.000 0.021 0.000 0.970 575 Q CA 1.968 57.783 55.803 0.019 0.000 0.855 575 Q CB 0.082 28.830 28.738 0.018 0.000 0.911 575 Q HN 0.395 nan 8.270 nan 0.000 0.438 576 S N -1.236 114.476 115.700 0.020 0.000 2.404 576 S HA 0.008 4.478 4.470 0.000 0.000 0.223 576 S C 1.788 176.403 174.600 0.025 0.000 1.040 576 S CA 0.527 58.741 58.200 0.023 0.000 0.957 576 S CB -0.217 62.997 63.200 0.024 0.000 0.826 576 S HN 0.103 nan 8.310 nan 0.000 0.491 577 K N 2.155 122.572 120.400 0.028 0.000 2.366 577 K HA -0.009 4.311 4.320 0.000 0.000 0.202 577 K C -0.176 176.439 176.600 0.025 0.000 1.045 577 K CA 1.172 57.477 56.287 0.030 0.000 0.934 577 K CB -0.415 32.106 32.500 0.036 0.000 0.746 577 K HN 0.557 nan 8.250 nan 0.000 0.470 578 D N 0.000 120.414 120.400 0.023 0.000 6.856 578 D HA 0.000 4.640 4.640 0.000 0.000 0.175 578 D CA 0.000 54.012 54.000 0.020 0.000 0.868 578 D CB 0.000 40.812 40.800 0.019 0.000 0.688 578 D HN 0.000 nan 8.370 nan 0.000 0.683