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 1a0h_1_B DATA FIRST_RESID 321 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTVDDLL VRIGKHSRTR YERKVEKISM LDKIYIHPRY NWKENLDRDI DATA SEQUENCE ALLKLKRPIE LSDYIHPVCL PDKQTAAKLL HAGFKGRVTG WGNRRETWTT DATA SEQUENCE SVAEVQPSVL QVVNLPLVER PVcKASTRIR ITDNMFcAGY KPGEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPYNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDRLGS 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 321 I HA 0.000 nan 4.170 nan 0.000 0.288 321 I C 0.000 176.145 176.117 0.047 0.000 1.063 321 I CA 0.000 61.324 61.300 0.040 0.000 1.566 321 I CB 0.000 38.003 38.000 0.005 0.000 1.214 322 V N 7.021 126.974 119.914 0.066 0.000 2.715 322 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 322 V C 0.994 177.128 176.094 0.066 0.000 1.054 322 V CA 0.181 62.524 62.300 0.071 0.000 1.077 322 V CB 1.099 32.972 31.823 0.084 0.000 0.972 322 V HN 0.838 nan 8.190 nan 0.000 0.484 323 E N 2.162 122.399 120.200 0.062 0.000 2.450 323 E HA -0.209 4.141 4.350 -0.000 0.000 0.244 323 E C 0.313 176.946 176.600 0.054 0.000 1.226 323 E CA 1.109 57.544 56.400 0.059 0.000 0.720 323 E CB -1.089 28.653 29.700 0.071 0.000 1.254 323 E HN 0.915 nan 8.360 nan 0.000 0.399 324 G N -0.176 108.648 108.800 0.040 0.000 2.509 324 G HA2 0.581 4.541 3.960 -0.000 0.000 0.328 324 G HA3 0.581 4.541 3.960 -0.000 0.000 0.328 324 G C -0.029 174.880 174.900 0.014 0.000 1.194 324 G CA -0.530 44.587 45.100 0.028 0.000 0.967 324 G HN 0.122 nan 8.290 nan 0.000 0.488 325 Q N 0.017 119.821 119.800 0.007 0.000 2.180 325 Q HA 0.446 4.786 4.340 -0.000 0.000 0.241 325 Q C -1.115 174.875 176.000 -0.017 0.000 0.970 325 Q CA -0.937 54.867 55.803 0.002 0.000 0.919 325 Q CB 1.197 29.941 28.738 0.010 0.000 1.222 325 Q HN 0.307 nan 8.270 nan 0.000 0.482 326 D N 0.428 120.821 120.400 -0.012 0.000 2.400 326 D HA 0.302 4.942 4.640 -0.000 0.000 0.238 326 D C -0.679 175.611 176.300 -0.016 0.000 1.157 326 D CA 0.296 54.280 54.000 -0.025 0.000 0.889 326 D CB 0.689 41.492 40.800 0.004 0.000 1.199 326 D HN 0.647 nan 8.370 nan 0.000 0.436 327 A N 1.534 124.337 122.820 -0.029 0.000 2.295 327 A HA 0.355 4.675 4.320 -0.000 0.000 0.318 327 A C 0.028 177.708 177.584 0.160 0.000 1.134 327 A CA -0.617 51.425 52.037 0.009 0.000 0.827 327 A CB 0.513 19.473 19.000 -0.067 0.000 1.136 327 A HN 0.511 nan 8.150 nan 0.000 0.493 328 E N 0.603 120.852 120.200 0.083 0.000 2.313 328 E HA 0.282 4.632 4.350 -0.000 0.000 0.276 328 E C -0.676 175.926 176.600 0.004 0.000 1.031 328 E CA -0.567 55.864 56.400 0.052 0.000 0.857 328 E CB 1.311 31.012 29.700 0.001 0.000 1.040 328 E HN 0.358 nan 8.360 nan 0.000 0.408 329 V N 3.281 123.091 119.914 -0.173 0.000 2.475 329 V HA 0.053 4.173 4.120 -0.000 0.000 0.292 329 V C 1.332 177.385 176.094 -0.069 0.000 1.003 329 V CA 2.149 64.267 62.300 -0.304 0.000 1.120 329 V CB 0.044 31.627 31.823 -0.400 0.000 0.937 329 V HN 1.090 nan 8.190 nan 0.000 0.476 330 G N 3.778 112.579 108.800 0.002 0.000 2.213 330 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 330 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 330 G C 0.658 175.491 174.900 -0.111 0.000 0.992 330 G CA 0.364 45.483 45.100 0.031 0.000 0.632 330 G HN 0.644 nan 8.290 nan 0.000 0.511 331 L N 1.728 122.879 121.223 -0.119 0.000 1.925 331 L HA 0.031 4.371 4.340 -0.000 0.000 0.232 331 L C 2.188 178.818 176.870 -0.400 0.000 1.089 331 L CA 2.421 57.142 54.840 -0.198 0.000 0.806 331 L CB -0.468 41.507 42.059 -0.140 0.000 0.899 331 L HN 0.714 nan 8.230 nan 0.000 0.435 332 S N 0.449 115.885 115.700 -0.441 0.000 3.036 332 S HA 0.250 4.720 4.470 -0.000 0.000 0.301 332 S C -1.554 172.458 174.600 -0.981 0.000 1.205 332 S CA -1.187 56.533 58.200 -0.799 0.000 0.999 332 S CB 0.455 63.438 63.200 -0.360 0.000 1.337 332 S HN 0.362 nan 8.310 nan 0.000 0.515 333 P HA 0.065 nan 4.420 nan 0.000 0.247 333 P C -0.046 176.972 177.300 -0.471 0.000 1.225 333 P CA 0.165 62.879 63.100 -0.643 0.000 0.768 333 P CB -0.443 30.994 31.700 -0.439 0.000 1.020 334 W N -1.434 119.891 121.300 0.041 0.000 3.127 334 W HA 0.439 5.099 4.660 0.000 0.000 0.344 334 W C 0.502 177.059 176.519 0.064 0.000 1.151 334 W CA -0.718 56.662 57.345 0.058 0.000 1.765 334 W CB -1.329 28.165 29.460 0.056 0.000 1.085 334 W HN -0.167 nan 8.180 nan 0.000 0.596 335 Q N 2.716 122.546 119.800 0.051 0.000 2.301 335 Q HA 0.271 4.611 4.340 -0.000 0.000 0.262 335 Q C -0.531 175.609 176.000 0.233 0.000 1.168 335 Q CA 0.188 56.080 55.803 0.149 0.000 0.908 335 Q CB 0.346 29.075 28.738 -0.015 0.000 1.348 335 Q HN 0.127 nan 8.270 nan 0.000 0.441 336 V N 5.152 125.218 119.914 0.253 0.000 2.743 336 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 336 V C 0.105 176.364 176.094 0.276 0.000 1.057 336 V CA -0.706 61.722 62.300 0.213 0.000 1.006 336 V CB 1.600 33.517 31.823 0.157 0.000 1.024 336 V HN 0.876 nan 8.190 nan 0.000 0.473 337 M N 4.546 124.198 119.600 0.086 0.000 2.181 337 M HA 0.573 5.053 4.480 -0.000 0.000 0.323 337 M C -1.407 174.829 176.300 -0.107 0.000 1.004 337 M CA -0.682 54.574 55.300 -0.073 0.000 0.941 337 M CB 1.392 33.638 32.600 -0.590 0.000 1.579 337 M HN 0.658 nan 8.290 nan 0.000 0.427 338 L N 7.877 129.102 121.223 0.004 0.000 2.294 338 L HA 0.677 5.016 4.340 -0.000 0.000 0.283 338 L C -1.708 175.239 176.870 0.128 0.000 1.015 338 L CA -0.481 54.386 54.840 0.045 0.000 0.831 338 L CB 0.690 42.794 42.059 0.076 0.000 1.217 338 L HN 0.653 nan 8.230 nan 0.000 0.420 339 F N 4.369 124.262 119.950 -0.095 0.000 2.569 339 F HA 0.611 5.138 4.527 -0.000 0.000 0.312 339 F C -0.814 174.880 175.800 -0.176 0.000 1.109 339 F CA -2.040 55.883 58.000 -0.130 0.000 0.919 339 F CB 1.054 39.980 39.000 -0.123 0.000 1.211 339 F HN 0.663 nan 8.300 nan 0.000 0.446 340 R N 3.999 124.348 120.500 -0.252 0.000 2.537 340 R HA 0.232 4.572 4.340 -0.000 0.000 0.280 340 R C 0.763 176.779 176.300 -0.473 0.000 1.058 340 R CA 0.004 55.856 56.100 -0.413 0.000 1.057 340 R CB 0.877 30.833 30.300 -0.574 0.000 0.973 340 R HN 0.943 nan 8.270 nan 0.000 0.438 341 K N 1.252 121.460 120.400 -0.320 0.000 2.148 341 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 341 K C 0.226 176.677 176.600 -0.248 0.000 1.050 341 K CA 0.948 57.066 56.287 -0.282 0.000 0.942 341 K CB 0.162 32.573 32.500 -0.148 0.000 0.724 341 K HN 0.468 nan 8.250 nan 0.000 0.446 342 S N 1.814 117.397 115.700 -0.195 0.000 2.680 342 S HA 0.343 4.813 4.470 -0.000 0.000 0.262 342 S C -2.744 171.793 174.600 -0.104 0.000 1.138 342 S CA -1.475 56.640 58.200 -0.142 0.000 1.072 342 S CB 1.154 64.296 63.200 -0.096 0.000 1.097 342 S HN 0.140 nan 8.310 nan 0.000 0.468 343 P HA 0.284 nan 4.420 nan 0.000 0.272 343 P C -0.806 176.348 177.300 -0.243 0.000 1.230 343 P CA -0.491 62.526 63.100 -0.139 0.000 0.788 343 P CB 0.381 32.022 31.700 -0.099 0.000 0.949 344 Q N 1.518 121.149 119.800 -0.282 0.000 2.281 344 Q HA 0.140 4.480 4.340 -0.000 0.000 0.267 344 Q C -0.021 175.722 176.000 -0.427 0.000 1.053 344 Q CA 0.700 56.205 55.803 -0.497 0.000 0.905 344 Q CB 0.386 28.886 28.738 -0.396 0.000 1.195 344 Q HN 0.569 nan 8.270 nan 0.000 0.398 345 E N 3.303 123.174 120.200 -0.547 0.000 2.321 345 E HA 0.214 4.564 4.350 -0.000 0.000 0.281 345 E C -1.486 175.055 176.600 -0.098 0.000 0.910 345 E CA -0.541 55.717 56.400 -0.237 0.000 0.770 345 E CB 1.314 30.927 29.700 -0.145 0.000 1.225 345 E HN 0.505 nan 8.360 nan 0.000 0.417 346 L N 6.430 127.721 121.223 0.113 0.000 2.385 346 L HA 0.188 4.528 4.340 -0.000 0.000 0.281 346 L C 0.489 177.445 176.870 0.142 0.000 1.106 346 L CA -0.061 54.916 54.840 0.228 0.000 0.856 346 L CB 0.309 42.459 42.059 0.153 0.000 1.186 346 L HN 0.811 nan 8.230 nan 0.000 0.453 347 L N 4.450 125.762 121.223 0.148 0.000 2.121 347 L HA 0.074 4.414 4.340 -0.000 0.000 0.200 347 L C 0.643 177.599 176.870 0.144 0.000 1.077 347 L CA 0.553 55.474 54.840 0.135 0.000 0.766 347 L CB 0.065 42.189 42.059 0.108 0.000 0.931 347 L HN 0.632 nan 8.230 nan 0.000 0.452 348 c N -2.661 116.021 118.600 0.138 0.000 3.175 348 c HA 0.741 5.311 4.570 -0.000 0.000 0.375 348 c C 0.369 174.567 174.090 0.181 0.000 2.777 348 c CA -0.477 55.934 56.329 0.138 0.000 1.221 348 c CB 0.848 43.401 42.510 0.071 0.000 3.182 348 c HN 0.457 nan 8.230 nan 0.000 0.440 349 G N -0.673 108.239 108.800 0.187 0.000 3.176 349 G HA2 0.972 4.932 3.960 -0.000 0.000 0.272 349 G HA3 0.972 4.932 3.960 -0.000 0.000 0.272 349 G C -1.215 173.798 174.900 0.188 0.000 1.349 349 G CA 0.214 45.463 45.100 0.249 0.000 0.953 349 G HN 1.802 nan 8.290 nan 0.000 0.559 350 A N -1.373 121.572 122.820 0.208 0.000 2.456 350 A HA 0.761 5.081 4.320 -0.000 0.000 0.294 350 A C -0.741 176.969 177.584 0.211 0.000 1.057 350 A CA 0.255 52.402 52.037 0.183 0.000 0.623 350 A CB 0.587 19.680 19.000 0.156 0.000 1.338 350 A HN 2.100 nan 8.150 nan 0.000 0.464 351 S N -0.165 115.659 115.700 0.206 0.000 2.500 351 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 351 S C -0.642 174.091 174.600 0.222 0.000 1.092 351 S CA -0.605 57.743 58.200 0.247 0.000 1.030 351 S CB 1.336 64.659 63.200 0.206 0.000 1.031 351 S HN 0.951 nan 8.310 nan 0.000 0.483 352 L N 3.419 124.796 121.223 0.256 0.000 2.360 352 L HA 0.372 4.712 4.340 -0.000 0.000 0.276 352 L C 0.781 177.770 176.870 0.199 0.000 1.121 352 L CA -0.430 54.531 54.840 0.202 0.000 0.845 352 L CB 0.747 42.913 42.059 0.179 0.000 1.143 352 L HN 0.938 nan 8.230 nan 0.000 0.452 353 I N 0.091 120.757 120.570 0.159 0.000 4.181 353 I HA 0.241 4.411 4.170 -0.000 0.000 0.331 353 I C 0.584 176.761 176.117 0.099 0.000 1.312 353 I CA -0.093 61.278 61.300 0.117 0.000 1.146 353 I CB 0.515 38.569 38.000 0.089 0.000 1.074 353 I HN 0.540 nan 8.210 nan 0.000 0.402 354 S N 0.328 116.097 115.700 0.116 0.000 2.757 354 S HA 0.210 4.680 4.470 -0.000 0.000 0.285 354 S C 0.105 174.742 174.600 0.062 0.000 1.196 354 S CA 0.004 58.256 58.200 0.087 0.000 0.856 354 S CB 0.885 64.174 63.200 0.149 0.000 1.212 354 S HN 0.275 nan 8.310 nan 0.000 0.516 355 D N 0.490 120.907 120.400 0.029 0.000 2.269 355 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 355 D C 1.386 177.679 176.300 -0.012 0.000 0.963 355 D CA 1.032 55.032 54.000 -0.001 0.000 0.864 355 D CB -0.251 40.538 40.800 -0.019 0.000 0.936 355 D HN 0.720 nan 8.370 nan 0.000 0.505 356 R N -1.851 118.639 120.500 -0.017 0.000 2.453 356 R HA 0.214 4.554 4.340 -0.000 0.000 0.233 356 R C -0.019 176.177 176.300 -0.174 0.000 0.895 356 R CA -0.521 55.499 56.100 -0.134 0.000 1.028 356 R CB -0.253 29.892 30.300 -0.258 0.000 1.255 356 R HN 0.019 nan 8.270 nan 0.000 0.571 357 W N 1.420 122.716 121.300 -0.006 0.000 2.570 357 W HA 0.567 5.227 4.660 0.000 0.000 0.337 357 W C -0.627 175.901 176.519 0.014 0.000 1.067 357 W CA -0.828 56.513 57.345 -0.007 0.000 1.229 357 W CB 2.059 31.514 29.460 -0.009 0.000 1.355 357 W HN -0.322 nan 8.180 nan 0.000 0.555 358 V N 3.862 123.989 119.914 0.355 0.000 2.656 358 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 358 V C -0.809 175.405 176.094 0.200 0.000 1.051 358 V CA -1.108 61.326 62.300 0.223 0.000 0.893 358 V CB 1.590 33.511 31.823 0.162 0.000 0.999 358 V HN 0.330 nan 8.190 nan 0.000 0.426 359 L N 3.248 124.573 121.223 0.171 0.000 2.322 359 L HA 0.876 5.216 4.340 -0.000 0.000 0.279 359 L C 0.074 177.039 176.870 0.158 0.000 1.036 359 L CA 0.767 55.704 54.840 0.162 0.000 0.807 359 L CB 1.915 44.064 42.059 0.151 0.000 1.226 359 L HN 0.934 nan 8.230 nan 0.000 0.433 360 T N 2.641 117.286 114.554 0.152 0.000 2.802 360 T HA 0.686 5.036 4.350 -0.000 0.000 0.311 360 T C -1.389 173.369 174.700 0.096 0.000 1.405 360 T CA -0.207 61.966 62.100 0.122 0.000 1.016 360 T CB 1.066 69.996 68.868 0.103 0.000 1.352 360 T HN 0.794 nan 8.240 nan 0.000 0.498 361 A N 1.903 124.754 122.820 0.051 0.000 2.444 361 A HA 0.617 4.937 4.320 -0.000 0.000 0.273 361 A C 1.699 179.237 177.584 -0.076 0.000 1.136 361 A CA 0.398 52.444 52.037 0.014 0.000 0.799 361 A CB -0.352 18.642 19.000 -0.010 0.000 1.081 361 A HN 1.402 nan 8.150 nan 0.000 0.509 362 A N 2.322 125.080 122.820 -0.104 0.000 1.986 362 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 362 A C 1.809 179.232 177.584 -0.269 0.000 1.171 362 A CA 1.881 53.754 52.037 -0.274 0.000 0.640 362 A CB -0.971 17.659 19.000 -0.616 0.000 0.811 362 A HN 1.126 nan 8.150 nan 0.000 0.451 363 H N -1.944 117.021 119.070 -0.175 0.000 2.561 363 H HA -0.026 4.530 4.556 0.000 0.000 0.278 363 H C 1.551 176.929 175.328 0.083 0.000 1.014 363 H CA 1.205 57.263 56.048 0.017 0.000 1.211 363 H CB -0.720 29.062 29.762 0.034 0.000 1.365 363 H HN 0.448 nan 8.280 nan 0.000 0.594 364 c N 0.592 119.076 118.600 -0.193 0.000 2.514 364 c HA 0.138 4.708 4.570 -0.000 0.000 0.271 364 c C 2.612 176.814 174.090 0.188 0.000 1.399 364 c CA 0.071 56.372 56.329 -0.046 0.000 1.765 364 c CB -0.635 41.826 42.510 -0.081 0.000 1.893 364 c HN 0.499 nan 8.230 nan 0.000 0.531 365 L N -1.002 120.309 121.223 0.147 0.000 2.537 365 L HA 0.371 4.711 4.340 -0.000 0.000 0.224 365 L C 0.016 176.952 176.870 0.109 0.000 1.065 365 L CA 0.465 55.444 54.840 0.231 0.000 0.860 365 L CB 0.108 42.270 42.059 0.172 0.000 1.086 365 L HN 0.163 nan 8.230 nan 0.000 0.482 366 L N -0.870 120.409 121.223 0.093 0.000 2.588 366 L HA 0.457 4.797 4.340 -0.000 0.000 0.263 366 L C -2.000 174.991 176.870 0.202 0.000 0.935 366 L CA -0.398 54.483 54.840 0.069 0.000 0.891 366 L CB 1.776 43.877 42.059 0.070 0.000 1.318 366 L HN -0.016 nan 8.230 nan 0.000 0.409 367 Y N 7.274 127.499 120.300 -0.124 0.000 2.489 367 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 367 Y C -2.443 173.246 175.900 -0.351 0.000 1.135 367 Y CA -1.959 56.025 58.100 -0.194 0.000 1.321 367 Y CB 1.077 39.508 38.460 -0.048 0.000 1.098 367 Y HN 0.513 nan 8.280 nan 0.000 0.590 368 P HA -0.248 nan 4.420 nan 0.000 0.222 368 P C -1.284 175.651 177.300 -0.608 0.000 1.159 368 P CA 2.540 65.112 63.100 -0.879 0.000 0.920 368 P CB -0.498 30.218 31.700 -1.639 0.000 0.793 369 P HA -0.122 nan 4.420 nan 0.000 0.228 369 P C 0.622 177.840 177.300 -0.137 0.000 1.151 369 P CA 1.338 64.171 63.100 -0.445 0.000 0.770 369 P CB -0.243 31.121 31.700 -0.559 0.000 0.786 370 W N -0.107 120.997 121.300 -0.326 0.000 3.005 370 W HA 0.240 4.900 4.660 -0.000 0.000 0.374 370 W C 0.139 176.596 176.519 -0.103 0.000 1.076 370 W CA -0.599 56.690 57.345 -0.094 0.000 1.794 370 W CB -1.063 28.465 29.460 0.113 0.000 1.113 370 W HN 0.069 nan 8.180 nan 0.000 0.584 371 D N 0.578 120.990 120.400 0.020 0.000 2.800 371 D HA -0.208 4.432 4.640 -0.000 0.000 0.232 371 D C 0.298 176.551 176.300 -0.079 0.000 1.137 371 D CA 0.894 54.862 54.000 -0.054 0.000 0.718 371 D CB -0.530 40.251 40.800 -0.032 0.000 1.084 371 D HN 0.021 nan 8.370 nan 0.000 0.432 372 K N 0.956 121.314 120.400 -0.071 0.000 2.227 372 K HA 0.458 4.778 4.320 -0.000 0.000 0.280 372 K C -0.601 175.846 176.600 -0.255 0.000 1.041 372 K CA -0.615 55.562 56.287 -0.182 0.000 0.905 372 K CB 0.662 33.159 32.500 -0.004 0.000 1.068 372 K HN 0.124 nan 8.250 nan 0.000 0.470 373 N N 4.908 123.371 118.700 -0.395 0.000 3.111 373 N HA 0.136 4.876 4.740 -0.000 0.000 0.200 373 N C -1.851 173.566 175.510 -0.156 0.000 1.464 373 N CA -0.414 52.500 53.050 -0.226 0.000 0.758 373 N CB -0.114 38.298 38.487 -0.125 0.000 1.548 373 N HN 0.252 nan 8.380 nan 0.000 0.595 374 F N 0.505 120.483 119.950 0.046 0.000 2.410 374 F HA 0.460 4.987 4.527 0.000 0.000 0.334 374 F C 1.740 177.564 175.800 0.040 0.000 1.134 374 F CA -0.132 57.891 58.000 0.038 0.000 1.227 374 F CB 0.782 39.807 39.000 0.041 0.000 1.194 374 F HN 0.163 nan 8.300 nan 0.000 0.571 375 T N -1.931 112.772 114.554 0.248 0.000 2.905 375 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 375 T C 1.050 175.817 174.700 0.111 0.000 1.031 375 T CA -0.827 61.362 62.100 0.149 0.000 1.002 375 T CB 1.056 69.987 68.868 0.105 0.000 1.200 375 T HN 0.231 nan 8.240 nan 0.000 0.560 376 V N 1.062 121.021 119.914 0.075 0.000 2.278 376 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 376 V C 2.163 178.269 176.094 0.020 0.000 1.062 376 V CA 2.252 64.576 62.300 0.040 0.000 1.038 376 V CB -0.952 30.887 31.823 0.027 0.000 0.646 376 V HN 0.836 nan 8.190 nan 0.000 0.447 377 D N -0.403 120.012 120.400 0.024 0.000 2.310 377 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 377 D C 1.832 178.129 176.300 -0.005 0.000 0.965 377 D CA 0.892 54.898 54.000 0.009 0.000 0.879 377 D CB -0.346 40.463 40.800 0.015 0.000 0.921 377 D HN 0.484 nan 8.370 nan 0.000 0.510 378 D N -0.195 120.207 120.400 0.004 0.000 2.194 378 D HA 0.005 4.645 4.640 -0.000 0.000 0.204 378 D C 0.335 176.546 176.300 -0.149 0.000 0.964 378 D CA 0.653 54.630 54.000 -0.038 0.000 0.846 378 D CB 0.557 41.386 40.800 0.049 0.000 0.962 378 D HN 0.221 nan 8.370 nan 0.000 0.490 379 L N -0.592 120.560 121.223 -0.119 0.000 2.466 379 L HA 0.455 4.795 4.340 -0.000 0.000 0.258 379 L C -0.445 176.403 176.870 -0.037 0.000 0.973 379 L CA -1.212 53.547 54.840 -0.135 0.000 0.826 379 L CB 1.338 43.258 42.059 -0.231 0.000 1.372 379 L HN -0.214 nan 8.230 nan 0.000 0.409 380 L N -0.178 121.058 121.223 0.023 0.000 2.347 380 L HA 1.034 5.374 4.340 -0.000 0.000 0.268 380 L C -0.735 176.190 176.870 0.092 0.000 1.019 380 L CA -1.125 53.752 54.840 0.062 0.000 0.806 380 L CB 1.891 44.000 42.059 0.084 0.000 1.339 380 L HN 0.429 nan 8.230 nan 0.000 0.463 381 V N -0.114 119.824 119.914 0.039 0.000 2.960 381 V HA 0.582 4.702 4.120 -0.000 0.000 0.315 381 V C -0.537 175.511 176.094 -0.077 0.000 1.087 381 V CA -0.637 61.657 62.300 -0.010 0.000 0.982 381 V CB 2.181 34.007 31.823 0.005 0.000 1.039 381 V HN 0.731 nan 8.190 nan 0.000 0.437 382 R N 2.651 123.055 120.500 -0.160 0.000 2.545 382 R HA 0.583 4.923 4.340 -0.000 0.000 0.289 382 R C -1.135 175.088 176.300 -0.128 0.000 1.327 382 R CA -0.210 55.769 56.100 -0.202 0.000 1.040 382 R CB 1.072 31.111 30.300 -0.435 0.000 1.176 382 R HN 0.608 nan 8.270 nan 0.000 0.518 383 I N 0.919 121.456 120.570 -0.054 0.000 2.499 383 I HA 0.438 4.608 4.170 -0.000 0.000 0.296 383 I C 1.075 177.187 176.117 -0.009 0.000 0.992 383 I CA -0.455 60.842 61.300 -0.005 0.000 1.297 383 I CB 1.693 39.706 38.000 0.023 0.000 1.410 383 I HN 0.786 nan 8.210 nan 0.000 0.507 384 G N 3.570 112.385 108.800 0.026 0.000 2.303 384 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 384 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 384 G C -0.181 174.711 174.900 -0.013 0.000 1.106 384 G CA -0.341 44.775 45.100 0.027 0.000 0.900 384 G HN 0.647 nan 8.290 nan 0.000 0.495 385 K N -1.902 118.526 120.400 0.046 0.000 2.307 385 K HA 0.765 5.085 4.320 -0.000 0.000 0.239 385 K C 0.586 177.309 176.600 0.205 0.000 1.083 385 K CA -0.723 55.591 56.287 0.044 0.000 0.913 385 K CB 1.510 33.977 32.500 -0.054 0.000 1.322 385 K HN 0.219 nan 8.250 nan 0.000 0.514 386 H N -0.504 118.610 119.070 0.074 0.000 2.460 386 H HA 0.133 4.689 4.556 0.000 0.000 0.140 386 H C -0.499 174.967 175.328 0.231 0.000 1.101 386 H CA 0.248 56.375 56.048 0.131 0.000 1.101 386 H CB 0.083 29.849 29.762 0.007 0.000 0.893 386 H HN 0.487 nan 8.280 nan 0.000 0.286 387 S N 2.361 118.121 115.700 0.101 0.000 2.505 387 S HA 0.135 4.605 4.470 -0.000 0.000 0.276 387 S C 0.819 175.364 174.600 -0.093 0.000 1.274 387 S CA -0.239 57.972 58.200 0.018 0.000 1.053 387 S CB 1.249 64.457 63.200 0.013 0.000 0.919 387 S HN 0.620 nan 8.310 nan 0.000 0.490 388 R N 0.997 121.409 120.500 -0.147 0.000 2.366 388 R HA 0.046 4.386 4.340 -0.000 0.000 0.201 388 R C -0.201 175.941 176.300 -0.265 0.000 1.057 388 R CA 0.370 56.171 56.100 -0.498 0.000 1.086 388 R CB -1.012 29.060 30.300 -0.379 0.000 0.914 388 R HN 0.705 nan 8.270 nan 0.000 0.476 389 T N -1.393 113.075 114.554 -0.143 0.000 3.087 389 T HA 0.439 4.789 4.350 -0.000 0.000 0.351 389 T C -1.386 173.292 174.700 -0.037 0.000 1.520 389 T CA -0.876 61.183 62.100 -0.069 0.000 1.111 389 T CB 1.639 70.489 68.868 -0.031 0.000 1.353 389 T HN 0.547 nan 8.240 nan 0.000 0.481 390 R N 0.558 121.054 120.500 -0.007 0.000 2.073 390 R HA -0.110 4.230 4.340 -0.000 0.000 0.422 390 R C -2.000 174.323 176.300 0.038 0.000 1.156 390 R CA -0.809 55.303 56.100 0.020 0.000 0.701 390 R CB -1.879 28.424 30.300 0.005 0.000 2.352 390 R HN 0.929 nan 8.270 nan 0.000 0.552 391 Y N 3.939 124.209 120.300 -0.050 0.000 2.770 391 Y HA 0.080 4.630 4.550 -0.000 0.000 0.342 391 Y C 0.052 175.917 175.900 -0.058 0.000 1.221 391 Y CA 0.678 58.744 58.100 -0.057 0.000 1.560 391 Y CB 0.667 39.103 38.460 -0.041 0.000 1.213 391 Y HN 0.614 nan 8.280 nan 0.000 0.525 392 E N 6.133 126.065 120.200 -0.448 0.000 1.979 392 E HA 0.043 4.393 4.350 -0.000 0.000 0.285 392 E C 1.335 177.527 176.600 -0.681 0.000 1.188 392 E CA -0.242 55.905 56.400 -0.423 0.000 1.214 392 E CB 0.252 29.780 29.700 -0.286 0.000 1.210 392 E HN 0.621 nan 8.360 nan 0.000 0.477 393 R N 1.949 122.026 120.500 -0.705 0.000 2.292 393 R HA -0.333 4.007 4.340 -0.000 0.000 0.268 393 R C 1.754 177.852 176.300 -0.336 0.000 1.150 393 R CA 2.300 58.090 56.100 -0.516 0.000 0.993 393 R CB -0.049 30.206 30.300 -0.075 0.000 0.901 393 R HN 0.185 nan 8.270 nan 0.000 0.470 394 K N -1.260 118.974 120.400 -0.276 0.000 2.102 394 K HA 0.096 4.416 4.320 -0.000 0.000 0.208 394 K C 1.796 178.282 176.600 -0.190 0.000 1.027 394 K CA 1.640 57.819 56.287 -0.179 0.000 0.958 394 K CB -0.604 31.813 32.500 -0.138 0.000 0.819 394 K HN 0.013 nan 8.250 nan 0.000 0.453 395 V N 2.070 121.829 119.914 -0.257 0.000 2.594 395 V HA -0.118 4.002 4.120 -0.000 0.000 0.253 395 V C 0.843 176.837 176.094 -0.167 0.000 1.069 395 V CA 1.304 63.457 62.300 -0.245 0.000 1.082 395 V CB -0.591 30.920 31.823 -0.520 0.000 0.680 395 V HN 0.375 nan 8.190 nan 0.000 0.469 396 E N 0.393 120.456 120.200 -0.228 0.000 2.435 396 E HA 0.179 4.528 4.350 -0.000 0.000 0.254 396 E C 0.055 176.611 176.600 -0.073 0.000 1.289 396 E CA -0.057 56.248 56.400 -0.159 0.000 0.983 396 E CB 0.260 29.834 29.700 -0.210 0.000 1.010 396 E HN 0.096 nan 8.360 nan 0.000 0.509 397 K N 1.434 121.814 120.400 -0.034 0.000 3.098 397 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 397 K C -0.903 175.699 176.600 0.003 0.000 1.210 397 K CA -0.118 56.169 56.287 0.000 0.000 0.899 397 K CB 0.365 32.866 32.500 0.001 0.000 1.176 397 K HN 0.459 nan 8.250 nan 0.000 0.585 398 I N 2.605 123.192 120.570 0.030 0.000 2.752 398 I HA -0.089 4.081 4.170 -0.000 0.000 0.289 398 I C 0.613 176.738 176.117 0.013 0.000 1.197 398 I CA 1.027 62.340 61.300 0.022 0.000 1.432 398 I CB 0.267 38.304 38.000 0.060 0.000 1.359 398 I HN 0.422 nan 8.210 nan 0.000 0.571 399 S N 5.983 121.684 115.700 0.003 0.000 2.537 399 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 399 S C -0.754 173.843 174.600 -0.004 0.000 1.142 399 S CA -1.174 57.023 58.200 -0.004 0.000 0.870 399 S CB 1.834 65.026 63.200 -0.013 0.000 1.112 399 S HN 0.467 nan 8.310 nan 0.000 0.466 400 M N 1.994 121.587 119.600 -0.012 0.000 2.227 400 M HA 0.460 4.940 4.480 -0.000 0.000 0.316 400 M C -0.248 176.035 176.300 -0.028 0.000 1.144 400 M CA -0.392 54.900 55.300 -0.014 0.000 1.121 400 M CB 0.440 33.029 32.600 -0.017 0.000 1.440 400 M HN 0.587 nan 8.290 nan 0.000 0.473 401 L N 0.053 121.261 121.223 -0.025 0.000 2.448 401 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 401 L C 0.067 176.906 176.870 -0.052 0.000 1.104 401 L CA -0.060 54.758 54.840 -0.038 0.000 0.800 401 L CB 1.211 43.260 42.059 -0.016 0.000 1.241 401 L HN 0.773 nan 8.230 nan 0.000 0.472 402 D N -1.574 118.779 120.400 -0.079 0.000 2.829 402 D HA 0.042 4.682 4.640 -0.000 0.000 0.250 402 D C 1.336 177.587 176.300 -0.081 0.000 1.304 402 D CA 0.375 54.324 54.000 -0.085 0.000 1.197 402 D CB 0.537 41.256 40.800 -0.136 0.000 1.501 402 D HN 0.198 nan 8.370 nan 0.000 0.424 403 K N 0.420 120.727 120.400 -0.155 0.000 2.102 403 K HA 0.428 4.748 4.320 -0.000 0.000 0.208 403 K C 0.020 176.475 176.600 -0.242 0.000 1.027 403 K CA 0.338 56.480 56.287 -0.242 0.000 0.958 403 K CB 0.037 32.228 32.500 -0.515 0.000 0.819 403 K HN 0.201 nan 8.250 nan 0.000 0.453 404 I N 1.946 122.381 120.570 -0.225 0.000 7.505 404 I HA -0.266 3.904 4.170 -0.000 0.000 0.126 404 I C -1.453 174.704 176.117 0.068 0.000 1.838 404 I CA 0.013 61.286 61.300 -0.044 0.000 2.047 404 I CB -1.270 36.767 38.000 0.063 0.000 3.658 404 I HN 0.111 nan 8.210 nan 0.000 0.172 405 Y N 5.417 125.862 120.300 0.243 0.000 2.342 405 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 405 Y C 0.592 176.693 175.900 0.336 0.000 0.965 405 Y CA -1.278 56.986 58.100 0.273 0.000 1.159 405 Y CB 0.832 39.443 38.460 0.251 0.000 1.157 405 Y HN 0.150 nan 8.280 nan 0.000 0.486 406 I N 2.221 123.043 120.570 0.421 0.000 2.577 406 I HA 0.197 4.367 4.170 -0.000 0.000 0.305 406 I C 0.313 176.564 176.117 0.224 0.000 0.986 406 I CA -1.205 60.247 61.300 0.253 0.000 1.189 406 I CB 0.960 39.073 38.000 0.189 0.000 1.355 406 I HN 0.637 nan 8.210 nan 0.000 0.476 407 H N 6.529 125.530 119.070 -0.115 0.000 2.764 407 H HA 0.143 4.699 4.556 -0.000 0.000 0.341 407 H C -1.300 173.997 175.328 -0.051 0.000 1.072 407 H CA -0.769 55.063 56.048 -0.361 0.000 1.444 407 H CB 1.171 30.554 29.762 -0.632 0.000 1.458 407 H HN 0.318 nan 8.280 nan 0.000 0.572 408 P HA -0.171 nan 4.420 nan 0.000 0.221 408 P C 0.002 177.392 177.300 0.149 0.000 1.145 408 P CA 1.334 64.504 63.100 0.118 0.000 0.795 408 P CB 0.375 32.100 31.700 0.042 0.000 0.775 409 R N -0.757 119.879 120.500 0.228 0.000 2.903 409 R HA 0.152 4.492 4.340 -0.000 0.000 0.363 409 R C -0.291 176.000 176.300 -0.015 0.000 1.161 409 R CA -0.663 55.468 56.100 0.053 0.000 1.109 409 R CB -0.211 30.095 30.300 0.011 0.000 1.399 409 R HN 0.107 nan 8.270 nan 0.000 0.587 410 Y N 1.700 121.979 120.300 -0.034 0.000 2.594 410 Y HA 0.124 4.674 4.550 0.000 0.000 0.344 410 Y C 0.199 176.082 175.900 -0.028 0.000 1.185 410 Y CA -1.359 56.727 58.100 -0.023 0.000 1.565 410 Y CB -0.234 38.291 38.460 0.110 0.000 1.415 410 Y HN 0.033 nan 8.280 nan 0.000 0.488 411 N N 6.819 125.331 118.700 -0.313 0.000 2.374 411 N HA -0.151 4.589 4.740 -0.000 0.000 0.298 411 N C 0.770 175.948 175.510 -0.554 0.000 1.273 411 N CA 0.485 53.257 53.050 -0.463 0.000 1.093 411 N CB -0.183 38.123 38.487 -0.302 0.000 1.486 411 N HN 0.965 nan 8.380 nan 0.000 0.488 412 W N 2.967 123.858 121.300 -0.680 0.000 3.139 412 W HA 0.125 4.785 4.660 -0.000 0.000 0.260 412 W C 0.608 176.947 176.519 -0.299 0.000 1.312 412 W CA -0.404 56.587 57.345 -0.589 0.000 1.606 412 W CB -0.102 28.967 29.460 -0.651 0.000 1.118 412 W HN 0.248 nan 8.180 nan 0.000 0.675 413 K N 1.433 121.569 120.400 -0.440 0.000 2.116 413 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 413 K C 2.020 178.494 176.600 -0.210 0.000 1.052 413 K CA 2.014 58.117 56.287 -0.307 0.000 0.952 413 K CB 0.008 32.165 32.500 -0.571 0.000 0.729 413 K HN 0.318 nan 8.250 nan 0.000 0.446 414 E N 0.598 120.639 120.200 -0.266 0.000 2.280 414 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 414 E C 0.598 177.023 176.600 -0.292 0.000 0.913 414 E CA 0.425 56.679 56.400 -0.242 0.000 0.995 414 E CB 0.038 29.601 29.700 -0.228 0.000 0.991 414 E HN 0.348 nan 8.360 nan 0.000 0.484 415 N N 0.872 119.377 118.700 -0.325 0.000 2.545 415 N HA 0.210 4.950 4.740 -0.000 0.000 0.283 415 N C -0.450 174.796 175.510 -0.441 0.000 1.596 415 N CA -0.247 52.524 53.050 -0.464 0.000 0.862 415 N CB 0.519 38.747 38.487 -0.432 0.000 1.422 415 N HN 0.089 nan 8.380 nan 0.000 0.489 416 L N -0.422 120.620 121.223 -0.302 0.000 3.781 416 L HA -0.236 4.104 4.340 -0.000 0.000 0.426 416 L C -0.365 176.536 176.870 0.051 0.000 1.197 416 L CA 0.690 55.478 54.840 -0.086 0.000 0.907 416 L CB -1.502 40.505 42.059 -0.086 0.000 1.812 416 L HN 0.549 nan 8.230 nan 0.000 0.956 417 D N 1.501 121.878 120.400 -0.038 0.000 2.363 417 D HA 0.252 4.892 4.640 -0.000 0.000 0.263 417 D C 0.733 177.037 176.300 0.007 0.000 1.258 417 D CA 0.120 54.118 54.000 -0.005 0.000 0.907 417 D CB 0.382 41.134 40.800 -0.079 0.000 1.107 417 D HN 0.214 nan 8.370 nan 0.000 0.495 418 R N 2.558 123.072 120.500 0.023 0.000 2.979 418 R HA -0.132 4.208 4.340 -0.000 0.000 0.272 418 R C -0.479 175.880 176.300 0.099 0.000 0.981 418 R CA 0.308 56.362 56.100 -0.077 0.000 0.653 418 R CB -1.508 28.559 30.300 -0.388 0.000 1.397 418 R HN 0.396 nan 8.270 nan 0.000 0.416 419 D N 0.902 121.396 120.400 0.157 0.000 2.519 419 D HA 0.107 4.747 4.640 -0.000 0.000 0.238 419 D C 0.046 176.378 176.300 0.053 0.000 1.192 419 D CA 0.043 54.148 54.000 0.176 0.000 0.835 419 D CB 0.093 41.059 40.800 0.277 0.000 0.975 419 D HN 0.490 nan 8.370 nan 0.000 0.490 420 I N 0.390 120.965 120.570 0.007 0.000 2.392 420 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 420 I C -0.016 176.136 176.117 0.057 0.000 0.985 420 I CA -0.417 60.921 61.300 0.064 0.000 1.221 420 I CB 1.460 39.544 38.000 0.140 0.000 1.366 420 I HN -0.020 nan 8.210 nan 0.000 0.467 421 A N 6.378 129.299 122.820 0.169 0.000 3.120 421 A HA 0.908 5.228 4.320 -0.000 0.000 0.213 421 A C -1.350 176.456 177.584 0.370 0.000 1.202 421 A CA -0.555 51.628 52.037 0.243 0.000 0.876 421 A CB 1.372 20.449 19.000 0.127 0.000 1.456 421 A HN 0.617 nan 8.150 nan 0.000 0.530 422 L N -0.238 121.155 121.223 0.283 0.000 3.390 422 L HA 0.344 4.684 4.340 -0.000 0.000 0.223 422 L C -1.824 175.157 176.870 0.185 0.000 0.985 422 L CA -0.188 54.774 54.840 0.203 0.000 1.289 422 L CB 0.228 42.347 42.059 0.100 0.000 1.682 422 L HN 0.497 nan 8.230 nan 0.000 0.675 423 L N 2.236 123.578 121.223 0.198 0.000 2.475 423 L HA 0.540 4.880 4.340 -0.000 0.000 0.253 423 L C 0.386 177.419 176.870 0.272 0.000 1.198 423 L CA 0.128 55.062 54.840 0.157 0.000 0.814 423 L CB 0.595 42.718 42.059 0.106 0.000 1.134 423 L HN 0.611 nan 8.230 nan 0.000 0.478 424 K N 0.582 120.986 120.400 0.006 0.000 2.482 424 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 424 K C -1.261 175.202 176.600 -0.230 0.000 0.936 424 K CA -0.752 55.355 56.287 -0.301 0.000 0.791 424 K CB 1.204 33.246 32.500 -0.764 0.000 1.213 424 K HN 0.182 nan 8.250 nan 0.000 0.428 425 L N 3.598 124.689 121.223 -0.219 0.000 2.473 425 L HA 0.182 4.522 4.340 -0.000 0.000 0.268 425 L C 1.621 178.389 176.870 -0.169 0.000 1.215 425 L CA 0.502 55.257 54.840 -0.142 0.000 0.823 425 L CB 0.648 42.642 42.059 -0.109 0.000 1.099 425 L HN 0.781 nan 8.230 nan 0.000 0.483 426 K N 0.653 120.986 120.400 -0.111 0.000 2.057 426 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 426 K C 0.090 176.627 176.600 -0.105 0.000 1.050 426 K CA 1.245 57.471 56.287 -0.101 0.000 0.935 426 K CB 0.295 32.757 32.500 -0.064 0.000 0.715 426 K HN 0.447 nan 8.250 nan 0.000 0.439 427 R N 0.500 120.946 120.500 -0.090 0.000 2.628 427 R HA 0.304 4.644 4.340 -0.000 0.000 0.288 427 R C -2.720 173.531 176.300 -0.081 0.000 0.980 427 R CA -2.275 53.776 56.100 -0.081 0.000 0.891 427 R CB 1.744 32.012 30.300 -0.053 0.000 1.188 427 R HN -0.056 nan 8.270 nan 0.000 0.450 428 P HA -0.077 nan 4.420 nan 0.000 0.258 428 P C -0.205 177.067 177.300 -0.046 0.000 1.172 428 P CA 0.134 63.190 63.100 -0.073 0.000 0.762 428 P CB 0.256 31.918 31.700 -0.064 0.000 0.764 429 I N 2.554 123.101 120.570 -0.038 0.000 3.004 429 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 429 I C 0.660 176.767 176.117 -0.017 0.000 1.144 429 I CA -0.151 61.137 61.300 -0.021 0.000 1.353 429 I CB 0.415 38.409 38.000 -0.011 0.000 1.417 429 I HN 0.327 nan 8.210 nan 0.000 0.602 430 E N 4.860 125.055 120.200 -0.008 0.000 2.191 430 E HA 0.319 4.669 4.350 -0.000 0.000 0.274 430 E C -1.239 175.360 176.600 -0.002 0.000 0.948 430 E CA -0.838 55.558 56.400 -0.006 0.000 0.802 430 E CB 0.937 30.637 29.700 0.000 0.000 1.137 430 E HN 0.402 nan 8.360 nan 0.000 0.397 431 L N 2.295 123.512 121.223 -0.009 0.000 2.472 431 L HA 0.289 4.629 4.340 -0.000 0.000 0.260 431 L C 0.663 177.543 176.870 0.016 0.000 1.209 431 L CA 0.480 55.315 54.840 -0.008 0.000 0.817 431 L CB 0.856 42.896 42.059 -0.032 0.000 1.106 431 L HN 0.757 nan 8.230 nan 0.000 0.479 432 S N -0.505 115.212 115.700 0.028 0.000 2.757 432 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 432 S C 0.010 174.559 174.600 -0.084 0.000 1.196 432 S CA -0.500 57.700 58.200 -0.000 0.000 0.856 432 S CB 0.929 64.163 63.200 0.057 0.000 1.212 432 S HN 0.599 nan 8.310 nan 0.000 0.516 433 D N -0.077 120.134 120.400 -0.316 0.000 2.347 433 D HA 0.106 4.746 4.640 -0.000 0.000 0.213 433 D C 0.370 176.253 176.300 -0.695 0.000 0.985 433 D CA 0.991 54.658 54.000 -0.554 0.000 0.879 433 D CB 0.022 40.346 40.800 -0.795 0.000 0.919 433 D HN 0.566 nan 8.370 nan 0.000 0.526 434 Y N -0.185 120.084 120.300 -0.051 0.000 2.430 434 Y HA 0.349 4.899 4.550 -0.000 0.000 0.248 434 Y C 0.925 176.780 175.900 -0.075 0.000 1.108 434 Y CA -0.221 57.829 58.100 -0.085 0.000 1.264 434 Y CB 1.016 39.429 38.460 -0.079 0.000 1.172 434 Y HN -0.213 nan 8.280 nan 0.000 0.520 435 I N 0.868 121.479 120.570 0.068 0.000 2.437 435 I HA 0.314 4.484 4.170 -0.000 0.000 0.279 435 I C -1.148 175.012 176.117 0.072 0.000 1.028 435 I CA -0.357 60.976 61.300 0.055 0.000 1.142 435 I CB 1.020 39.053 38.000 0.055 0.000 1.266 435 I HN 0.094 nan 8.210 nan 0.000 0.461 436 H N 7.056 126.117 119.070 -0.016 0.000 2.974 436 H HA 0.439 4.995 4.556 -0.000 0.000 0.366 436 H C -2.814 172.650 175.328 0.226 0.000 1.155 436 H CA -1.379 54.705 56.048 0.060 0.000 1.186 436 H CB 3.144 32.913 29.762 0.012 0.000 1.799 436 H HN 0.213 nan 8.280 nan 0.000 0.541 437 P HA 0.030 nan 4.420 nan 0.000 0.276 437 P C -0.264 177.331 177.300 0.492 0.000 1.230 437 P CA -0.055 63.205 63.100 0.266 0.000 0.776 437 P CB 1.795 33.523 31.700 0.047 0.000 0.888 438 V N 4.093 124.192 119.914 0.309 0.000 3.596 438 V HA 0.268 4.388 4.120 -0.000 0.000 0.288 438 V C -0.275 175.722 176.094 -0.163 0.000 1.021 438 V CA -0.155 61.992 62.300 -0.254 0.000 1.020 438 V CB 1.134 32.467 31.823 -0.817 0.000 1.243 438 V HN 0.689 nan 8.190 nan 0.000 0.433 439 C N 2.614 121.732 119.300 -0.304 0.000 2.456 439 C HA 0.567 5.027 4.460 -0.000 0.000 0.325 439 C C -0.331 174.490 174.990 -0.282 0.000 1.217 439 C CA -0.917 57.897 59.018 -0.341 0.000 1.687 439 C CB 0.667 27.988 27.740 -0.698 0.000 2.270 439 C HN 0.681 nan 8.230 nan 0.000 0.499 440 L N 6.474 127.600 121.223 -0.161 0.000 2.278 440 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 440 L C -1.509 175.381 176.870 0.033 0.000 1.072 440 L CA -1.346 53.482 54.840 -0.020 0.000 0.819 440 L CB 0.397 42.462 42.059 0.010 0.000 1.176 440 L HN 0.539 nan 8.230 nan 0.000 0.435 441 P HA 0.012 nan 4.420 nan 0.000 0.267 441 P C -1.144 176.392 177.300 0.393 0.000 1.201 441 P CA -0.127 63.230 63.100 0.428 0.000 0.775 441 P CB 0.761 32.709 31.700 0.414 0.000 0.854 442 D N 1.554 122.178 120.400 0.372 0.000 2.374 442 D HA 0.109 4.749 4.640 -0.000 0.000 0.239 442 D C 1.119 177.601 176.300 0.303 0.000 0.991 442 D CA -0.742 53.459 54.000 0.336 0.000 0.960 442 D CB 1.565 42.490 40.800 0.209 0.000 1.284 442 D HN 0.149 nan 8.370 nan 0.000 0.512 443 K N 1.256 121.914 120.400 0.431 0.000 2.034 443 K HA -0.325 3.995 4.320 -0.000 0.000 0.214 443 K C 1.642 178.200 176.600 -0.070 0.000 1.051 443 K CA 1.700 58.124 56.287 0.228 0.000 0.931 443 K CB -1.128 31.563 32.500 0.318 0.000 0.715 443 K HN 0.441 nan 8.250 nan 0.000 0.446 444 Q N 1.473 121.258 119.800 -0.025 0.000 1.927 444 Q HA -0.150 4.190 4.340 -0.000 0.000 0.210 444 Q C 2.252 178.133 176.000 -0.198 0.000 1.001 444 Q CA 3.491 59.231 55.803 -0.104 0.000 0.862 444 Q CB -1.163 27.522 28.738 -0.089 0.000 0.934 444 Q HN 0.669 nan 8.270 nan 0.000 0.420 445 T N -1.853 112.575 114.554 -0.210 0.000 2.897 445 T HA -0.055 4.295 4.350 -0.000 0.000 0.271 445 T C 1.758 176.263 174.700 -0.324 0.000 1.084 445 T CA 1.471 63.377 62.100 -0.322 0.000 1.123 445 T CB -0.591 67.999 68.868 -0.465 0.000 0.865 445 T HN 0.372 nan 8.240 nan 0.000 0.496 446 A N 1.353 123.973 122.820 -0.333 0.000 2.015 446 A HA 0.416 4.736 4.320 -0.000 0.000 0.219 446 A C 2.748 180.037 177.584 -0.492 0.000 1.163 446 A CA 1.553 53.282 52.037 -0.512 0.000 0.646 446 A CB -1.205 17.129 19.000 -1.111 0.000 0.806 446 A HN 0.757 nan 8.150 nan 0.000 0.448 447 A N 0.571 123.165 122.820 -0.377 0.000 1.832 447 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 447 A C 2.055 179.452 177.584 -0.312 0.000 1.204 447 A CA 1.638 53.514 52.037 -0.267 0.000 0.606 447 A CB -0.523 18.386 19.000 -0.151 0.000 0.849 447 A HN 0.509 nan 8.150 nan 0.000 0.445 448 K N -0.102 120.153 120.400 -0.241 0.000 2.074 448 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 448 K C 1.653 178.071 176.600 -0.304 0.000 1.048 448 K CA 1.716 57.916 56.287 -0.145 0.000 0.926 448 K CB -0.454 32.001 32.500 -0.075 0.000 0.713 448 K HN 0.472 nan 8.250 nan 0.000 0.444 449 L N 0.549 121.569 121.223 -0.338 0.000 2.307 449 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 449 L C 0.975 177.491 176.870 -0.591 0.000 1.099 449 L CA 0.082 54.789 54.840 -0.223 0.000 0.816 449 L CB -0.121 41.860 42.059 -0.129 0.000 0.952 449 L HN 0.061 nan 8.230 nan 0.000 0.455 450 L N 2.496 123.280 121.223 -0.730 0.000 2.382 450 L HA 0.091 4.431 4.340 -0.000 0.000 0.259 450 L C -0.744 175.753 176.870 -0.621 0.000 1.291 450 L CA 0.067 54.531 54.840 -0.627 0.000 1.176 450 L CB -0.872 40.913 42.059 -0.456 0.000 1.373 450 L HN 0.222 nan 8.230 nan 0.000 0.426 451 H N 1.167 119.831 119.070 -0.676 0.000 2.782 451 H HA 0.369 4.925 4.556 0.000 0.000 0.347 451 H C -0.054 174.900 175.328 -0.623 0.000 1.038 451 H CA -1.314 54.296 56.048 -0.729 0.000 1.255 451 H CB 1.650 30.771 29.762 -1.068 0.000 1.623 451 H HN 0.383 nan 8.280 nan 0.000 0.525 452 A N 1.474 124.180 122.820 -0.190 0.000 2.561 452 A HA 0.412 4.732 4.320 -0.000 0.000 0.251 452 A C 1.445 179.012 177.584 -0.028 0.000 1.062 452 A CA 1.318 53.300 52.037 -0.091 0.000 0.761 452 A CB -0.609 18.366 19.000 -0.041 0.000 0.986 452 A HN 1.163 nan 8.150 nan 0.000 0.510 453 G N 1.734 110.565 108.800 0.052 0.000 2.391 453 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.204 453 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.204 453 G C 0.035 175.117 174.900 0.303 0.000 1.012 453 G CA -0.086 45.112 45.100 0.163 0.000 0.651 453 G HN 0.614 nan 8.290 nan 0.000 0.494 454 F N 2.449 122.405 119.950 0.010 0.000 2.406 454 F HA 0.645 5.171 4.527 -0.000 0.000 0.327 454 F C 1.184 176.966 175.800 -0.030 0.000 1.153 454 F CA -0.813 57.176 58.000 -0.018 0.000 1.218 454 F CB 0.698 39.672 39.000 -0.043 0.000 1.215 454 F HN 0.026 nan 8.300 nan 0.000 0.570 455 K N 0.345 120.826 120.400 0.135 0.000 2.267 455 K HA 0.826 5.146 4.320 -0.000 0.000 0.236 455 K C 0.145 176.691 176.600 -0.091 0.000 1.030 455 K CA -0.901 55.393 56.287 0.013 0.000 0.930 455 K CB 1.783 34.279 32.500 -0.007 0.000 1.182 455 K HN 0.778 nan 8.250 nan 0.000 0.474 456 G N -0.038 108.599 108.800 -0.271 0.000 2.782 456 G HA2 0.507 4.467 3.960 -0.000 0.000 0.304 456 G HA3 0.507 4.467 3.960 -0.000 0.000 0.304 456 G C -1.475 173.135 174.900 -0.485 0.000 1.315 456 G CA -0.724 44.048 45.100 -0.546 0.000 0.791 456 G HN 0.346 nan 8.290 nan 0.000 0.519 457 R N -0.871 119.302 120.500 -0.545 0.000 2.538 457 R HA 0.549 4.889 4.340 -0.000 0.000 0.292 457 R C -1.821 174.343 176.300 -0.227 0.000 1.008 457 R CA -0.642 55.292 56.100 -0.277 0.000 0.896 457 R CB 2.530 32.769 30.300 -0.102 0.000 1.187 457 R HN 0.393 nan 8.270 nan 0.000 0.440 458 V N 3.933 123.797 119.914 -0.084 0.000 2.350 458 V HA 0.430 4.550 4.120 -0.000 0.000 0.285 458 V C -0.339 175.774 176.094 0.031 0.000 1.014 458 V CA -0.140 62.207 62.300 0.079 0.000 0.831 458 V CB 1.710 33.708 31.823 0.291 0.000 1.000 458 V HN 0.901 nan 8.190 nan 0.000 0.433 459 T N 3.242 117.794 114.554 -0.004 0.000 2.952 459 T HA 0.991 5.341 4.350 -0.000 0.000 0.286 459 T C 0.154 174.745 174.700 -0.183 0.000 1.024 459 T CA -0.241 61.788 62.100 -0.117 0.000 1.029 459 T CB 1.824 70.591 68.868 -0.168 0.000 1.094 459 T HN 1.585 nan 8.240 nan 0.000 0.515 460 G N -0.702 107.861 108.800 -0.394 0.000 2.336 460 G HA2 0.272 4.232 3.960 -0.000 0.000 0.300 460 G HA3 0.272 4.232 3.960 -0.000 0.000 0.300 460 G C -1.011 173.598 174.900 -0.485 0.000 1.375 460 G CA -0.911 43.902 45.100 -0.479 0.000 0.885 460 G HN 0.697 nan 8.290 nan 0.000 0.599 461 W N 0.823 122.129 121.300 0.010 0.000 3.239 461 W HA 0.386 5.046 4.660 -0.000 0.000 0.368 461 W C 1.200 177.725 176.519 0.009 0.000 1.154 461 W CA -0.193 57.147 57.345 -0.008 0.000 1.860 461 W CB 0.744 30.189 29.460 -0.025 0.000 1.094 461 W HN 0.840 nan 8.180 nan 0.000 0.643 462 G N 1.814 110.718 108.800 0.173 0.000 2.554 462 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.238 462 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.238 462 G C 0.165 175.123 174.900 0.098 0.000 1.259 462 G CA -0.413 44.769 45.100 0.137 0.000 0.843 462 G HN 0.039 nan 8.290 nan 0.000 0.582 463 N N 0.196 118.946 118.700 0.083 0.000 2.151 463 N HA -0.080 4.660 4.740 -0.000 0.000 0.265 463 N C 1.610 177.166 175.510 0.077 0.000 1.254 463 N CA 0.379 53.468 53.050 0.064 0.000 0.823 463 N CB 0.684 39.215 38.487 0.072 0.000 1.061 463 N HN 0.626 nan 8.380 nan 0.000 0.472 464 R N 2.191 122.730 120.500 0.065 0.000 2.064 464 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 464 R C 0.504 176.858 176.300 0.090 0.000 1.144 464 R CA 1.012 57.152 56.100 0.067 0.000 0.932 464 R CB -0.102 30.231 30.300 0.055 0.000 0.833 464 R HN 0.540 nan 8.270 nan 0.000 0.429 465 R N 0.385 120.954 120.500 0.115 0.000 2.524 465 R HA 0.154 4.494 4.340 -0.000 0.000 0.236 465 R C 1.074 177.483 176.300 0.183 0.000 1.240 465 R CA -0.547 55.635 56.100 0.137 0.000 1.111 465 R CB 0.317 30.704 30.300 0.144 0.000 1.436 465 R HN 0.144 nan 8.270 nan 0.000 0.573 466 E N 0.345 120.656 120.200 0.185 0.000 2.498 466 E HA 0.064 4.414 4.350 -0.000 0.000 0.203 466 E C -0.767 175.974 176.600 0.235 0.000 1.013 466 E CA 0.262 56.785 56.400 0.206 0.000 0.927 466 E CB 0.653 30.434 29.700 0.134 0.000 1.012 466 E HN 0.670 nan 8.360 nan 0.000 0.482 467 T N -1.990 112.723 114.554 0.266 0.000 2.762 467 T HA 0.590 4.940 4.350 -0.000 0.000 0.301 467 T C -1.331 173.612 174.700 0.405 0.000 1.299 467 T CA -1.064 61.084 62.100 0.080 0.000 1.005 467 T CB 0.921 69.693 68.868 -0.160 0.000 1.377 467 T HN 0.250 nan 8.240 nan 0.000 0.504 468 W N -1.414 119.903 121.300 0.028 0.000 3.146 468 W HA 0.583 5.243 4.660 0.000 0.000 0.319 468 W C 0.943 177.474 176.519 0.020 0.000 1.258 468 W CA -0.515 56.845 57.345 0.025 0.000 1.189 468 W CB 0.435 29.910 29.460 0.025 0.000 1.412 468 W HN 0.912 nan 8.180 nan 0.000 0.567 469 T N -2.310 112.364 114.554 0.201 0.000 2.698 469 T HA 0.120 4.470 4.350 -0.000 0.000 0.260 469 T C 0.580 175.364 174.700 0.141 0.000 1.044 469 T CA 1.943 64.096 62.100 0.089 0.000 1.149 469 T CB -0.418 68.505 68.868 0.091 0.000 0.864 469 T HN 0.775 nan 8.240 nan 0.000 0.419 470 T N 0.077 114.798 114.554 0.278 0.000 2.916 470 T HA 0.474 4.824 4.350 -0.000 0.000 0.305 470 T C -0.946 173.953 174.700 0.331 0.000 1.119 470 T CA 0.349 62.614 62.100 0.276 0.000 1.008 470 T CB 1.306 70.257 68.868 0.138 0.000 1.129 470 T HN 0.932 nan 8.240 nan 0.000 0.480 471 S N 2.390 118.247 115.700 0.263 0.000 3.209 471 S HA -0.148 4.322 4.470 -0.000 0.000 0.787 471 S C 0.972 175.369 174.600 -0.339 0.000 0.904 471 S CA 0.485 58.700 58.200 0.024 0.000 1.341 471 S CB -0.907 62.296 63.200 0.004 0.000 1.100 471 S HN 1.752 nan 8.310 nan 0.000 0.534 472 V N 5.883 125.339 119.914 -0.763 0.000 3.186 472 V HA 0.072 4.192 4.120 -0.000 0.000 0.270 472 V C 2.394 178.141 176.094 -0.579 0.000 1.149 472 V CA 2.849 64.360 62.300 -1.316 0.000 1.160 472 V CB -1.186 29.866 31.823 -1.285 0.000 0.758 472 V HN 1.388 nan 8.190 nan 0.000 0.516 473 A N 1.572 124.200 122.820 -0.320 0.000 1.884 473 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 473 A C 1.971 179.476 177.584 -0.131 0.000 1.197 473 A CA 2.196 54.130 52.037 -0.171 0.000 0.637 473 A CB -0.805 18.135 19.000 -0.100 0.000 0.827 473 A HN 0.857 nan 8.150 nan 0.000 0.450 474 E N -0.643 119.497 120.200 -0.099 0.000 2.492 474 E HA -0.050 4.300 4.350 -0.000 0.000 0.204 474 E C 0.753 177.346 176.600 -0.012 0.000 1.073 474 E CA 1.033 57.418 56.400 -0.025 0.000 0.887 474 E CB -0.343 29.379 29.700 0.036 0.000 0.813 474 E HN 0.361 nan 8.360 nan 0.000 0.562 475 V N 0.906 120.774 119.914 -0.075 0.000 2.991 475 V HA 0.108 4.228 4.120 -0.000 0.000 0.355 475 V C -0.962 175.108 176.094 -0.039 0.000 1.384 475 V CA -0.255 62.032 62.300 -0.022 0.000 1.171 475 V CB 0.392 32.235 31.823 0.033 0.000 1.190 475 V HN 0.115 nan 8.190 nan 0.000 0.540 476 Q N 2.486 122.262 119.800 -0.041 0.000 2.381 476 Q HA 0.445 4.785 4.340 -0.000 0.000 0.263 476 Q C -2.606 173.409 176.000 0.025 0.000 1.030 476 Q CA -1.879 53.918 55.803 -0.009 0.000 0.772 476 Q CB 1.893 30.612 28.738 -0.031 0.000 1.232 476 Q HN 0.289 nan 8.270 nan 0.000 0.476 477 P HA -0.088 nan 4.420 nan 0.000 0.264 477 P C -0.081 177.260 177.300 0.069 0.000 1.179 477 P CA 0.466 63.596 63.100 0.050 0.000 0.763 477 P CB 0.924 32.654 31.700 0.051 0.000 0.806 478 S N 1.102 116.825 115.700 0.038 0.000 2.335 478 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 478 S C 1.201 175.822 174.600 0.036 0.000 1.032 478 S CA 1.099 59.318 58.200 0.031 0.000 0.985 478 S CB -0.657 62.551 63.200 0.013 0.000 0.896 478 S HN 0.512 nan 8.310 nan 0.000 0.445 479 V N 0.084 119.982 119.914 -0.027 0.000 3.553 479 V HA 0.605 4.725 4.120 -0.000 0.000 0.287 479 V C 0.523 176.564 176.094 -0.089 0.000 1.111 479 V CA -1.266 60.934 62.300 -0.166 0.000 0.950 479 V CB -0.130 31.452 31.823 -0.402 0.000 1.243 479 V HN 0.278 nan 8.190 nan 0.000 0.443 480 L N 0.650 121.695 121.223 -0.296 0.000 2.475 480 L HA 0.469 4.809 4.340 -0.000 0.000 0.250 480 L C 0.009 176.690 176.870 -0.316 0.000 1.224 480 L CA 0.494 55.075 54.840 -0.432 0.000 0.821 480 L CB 0.116 41.915 42.059 -0.434 0.000 1.141 480 L HN 0.914 nan 8.230 nan 0.000 0.494 481 Q N 0.632 120.229 119.800 -0.339 0.000 2.456 481 Q HA 0.638 4.978 4.340 -0.000 0.000 0.284 481 Q C -1.789 174.106 176.000 -0.176 0.000 1.061 481 Q CA -0.639 55.053 55.803 -0.186 0.000 0.799 481 Q CB 2.434 31.095 28.738 -0.128 0.000 1.445 481 Q HN 0.560 nan 8.270 nan 0.000 0.411 482 V N 0.272 120.127 119.914 -0.099 0.000 3.087 482 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 482 V C -1.837 174.239 176.094 -0.030 0.000 1.187 482 V CA -0.560 61.695 62.300 -0.076 0.000 0.999 482 V CB 2.454 34.231 31.823 -0.075 0.000 1.049 482 V HN 0.545 nan 8.190 nan 0.000 0.431 483 V N 5.207 125.110 119.914 -0.018 0.000 2.891 483 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 483 V C -1.056 175.033 176.094 -0.007 0.000 1.171 483 V CA -0.699 61.608 62.300 0.011 0.000 0.943 483 V CB 2.553 34.396 31.823 0.033 0.000 1.037 483 V HN 0.970 nan 8.190 nan 0.000 0.427 484 N N 4.852 123.559 118.700 0.011 0.000 2.426 484 N HA 0.528 5.268 4.740 -0.000 0.000 0.257 484 N C -1.300 174.170 175.510 -0.067 0.000 1.002 484 N CA -0.339 52.695 53.050 -0.025 0.000 0.942 484 N CB 1.821 40.322 38.487 0.022 0.000 1.112 484 N HN 0.347 nan 8.380 nan 0.000 0.499 485 L N 4.647 125.781 121.223 -0.149 0.000 2.346 485 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 485 L C -2.208 174.561 176.870 -0.168 0.000 1.007 485 L CA -1.940 52.768 54.840 -0.220 0.000 0.818 485 L CB 2.169 44.197 42.059 -0.052 0.000 1.284 485 L HN 0.369 nan 8.230 nan 0.000 0.424 486 P HA 0.296 nan 4.420 nan 0.000 0.298 486 P C -0.861 176.428 177.300 -0.018 0.000 1.314 486 P CA -0.647 62.395 63.100 -0.095 0.000 0.854 486 P CB 1.417 33.043 31.700 -0.124 0.000 1.019 487 L N 3.176 124.440 121.223 0.069 0.000 2.455 487 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 487 L C 1.076 177.951 176.870 0.008 0.000 1.174 487 L CA -0.123 54.737 54.840 0.034 0.000 0.869 487 L CB 0.634 42.671 42.059 -0.037 0.000 1.130 487 L HN 0.254 nan 8.230 nan 0.000 0.474 488 V N 0.503 120.433 119.914 0.026 0.000 3.096 488 V HA 0.464 4.584 4.120 -0.000 0.000 0.319 488 V C -0.184 175.933 176.094 0.037 0.000 1.082 488 V CA -1.067 61.278 62.300 0.075 0.000 1.022 488 V CB 1.594 33.557 31.823 0.234 0.000 1.103 488 V HN 0.653 nan 8.190 nan 0.000 0.455 489 E N 1.412 121.640 120.200 0.048 0.000 2.366 489 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 489 E C 1.028 177.640 176.600 0.019 0.000 1.015 489 E CA 0.039 56.452 56.400 0.021 0.000 0.906 489 E CB 0.469 30.184 29.700 0.025 0.000 0.979 489 E HN 0.623 nan 8.360 nan 0.000 0.443 490 R N 4.308 124.819 120.500 0.019 0.000 2.154 490 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 490 R C -1.028 175.295 176.300 0.037 0.000 1.155 490 R CA 1.551 57.673 56.100 0.038 0.000 0.979 490 R CB -0.837 29.498 30.300 0.058 0.000 0.869 490 R HN 0.435 nan 8.270 nan 0.000 0.452 491 P HA -0.155 nan 4.420 nan 0.000 0.213 491 P C 1.487 178.788 177.300 0.001 0.000 1.170 491 P CA 1.107 64.218 63.100 0.018 0.000 0.893 491 P CB -0.186 31.521 31.700 0.013 0.000 0.784 492 V N -0.846 119.055 119.914 -0.020 0.000 2.568 492 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 492 V C 2.053 178.065 176.094 -0.136 0.000 1.072 492 V CA 1.978 64.226 62.300 -0.086 0.000 1.084 492 V CB -1.403 30.363 31.823 -0.095 0.000 0.676 492 V HN 0.181 nan 8.190 nan 0.000 0.469 493 c N 0.210 118.771 118.600 -0.065 0.000 2.413 493 c HA -0.170 4.400 4.570 -0.000 0.000 0.278 493 c C 2.693 176.860 174.090 0.128 0.000 1.224 493 c CA 2.006 58.311 56.329 -0.041 0.000 1.732 493 c CB -1.024 41.478 42.510 -0.014 0.000 2.050 493 c HN 0.754 nan 8.230 nan 0.000 0.463 494 K N 0.822 121.300 120.400 0.130 0.000 2.074 494 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 494 K C 1.613 178.274 176.600 0.103 0.000 1.048 494 K CA 1.764 58.140 56.287 0.149 0.000 0.926 494 K CB -0.339 32.218 32.500 0.095 0.000 0.713 494 K HN 0.434 nan 8.250 nan 0.000 0.444 495 A N 0.295 123.138 122.820 0.039 0.000 2.247 495 A HA -0.029 4.291 4.320 -0.000 0.000 0.205 495 A C 1.561 179.141 177.584 -0.008 0.000 1.261 495 A CA 1.132 53.172 52.037 0.005 0.000 0.853 495 A CB -0.417 18.568 19.000 -0.026 0.000 0.793 495 A HN 0.328 nan 8.150 nan 0.000 0.487 496 S N -1.449 114.278 115.700 0.045 0.000 2.559 496 S HA 0.286 4.756 4.470 -0.000 0.000 0.226 496 S C 0.348 175.012 174.600 0.108 0.000 1.000 496 S CA 0.723 58.950 58.200 0.045 0.000 0.948 496 S CB 0.128 63.341 63.200 0.022 0.000 0.870 496 S HN 0.736 nan 8.310 nan 0.000 0.497 497 T N -0.290 114.332 114.554 0.113 0.000 3.003 497 T HA 0.299 4.649 4.350 -0.000 0.000 0.354 497 T C -0.216 174.507 174.700 0.039 0.000 1.651 497 T CA -0.557 61.594 62.100 0.084 0.000 1.103 497 T CB 0.849 69.794 68.868 0.128 0.000 1.450 497 T HN 0.091 nan 8.240 nan 0.000 0.484 498 R N 1.925 122.425 120.500 0.001 0.000 2.328 498 R HA 0.174 4.514 4.340 -0.000 0.000 0.207 498 R C 0.661 176.918 176.300 -0.072 0.000 1.056 498 R CA 0.554 56.638 56.100 -0.026 0.000 1.016 498 R CB -0.369 29.912 30.300 -0.032 0.000 0.872 498 R HN 0.579 nan 8.270 nan 0.000 0.471 499 I N 2.123 122.624 120.570 -0.114 0.000 2.581 499 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 499 I C 0.815 176.818 176.117 -0.189 0.000 1.129 499 I CA -0.002 61.143 61.300 -0.259 0.000 1.397 499 I CB 0.327 38.005 38.000 -0.536 0.000 1.399 499 I HN 0.026 nan 8.210 nan 0.000 0.537 500 R N 8.170 128.566 120.500 -0.173 0.000 2.633 500 R HA 0.044 4.384 4.340 -0.000 0.000 0.357 500 R C -0.036 176.243 176.300 -0.036 0.000 0.923 500 R CA -0.213 55.835 56.100 -0.086 0.000 1.046 500 R CB -0.104 30.138 30.300 -0.095 0.000 0.924 500 R HN 0.686 nan 8.270 nan 0.000 0.413 501 I N 2.454 123.069 120.570 0.076 0.000 2.471 501 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 501 I C -0.351 175.867 176.117 0.169 0.000 1.079 501 I CA -0.223 61.201 61.300 0.207 0.000 1.398 501 I CB 1.393 39.642 38.000 0.414 0.000 1.403 501 I HN 0.355 nan 8.210 nan 0.000 0.530 502 T N 3.866 118.527 114.554 0.179 0.000 2.874 502 T HA 0.068 4.418 4.350 -0.000 0.000 0.281 502 T C 0.830 175.629 174.700 0.166 0.000 0.994 502 T CA 0.161 62.338 62.100 0.129 0.000 1.015 502 T CB 1.435 70.357 68.868 0.090 0.000 1.028 502 T HN 0.847 nan 8.240 nan 0.000 0.523 503 D N 1.468 121.939 120.400 0.118 0.000 2.149 503 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 503 D C 1.021 177.435 176.300 0.190 0.000 1.001 503 D CA 1.509 55.585 54.000 0.126 0.000 0.849 503 D CB -0.144 40.697 40.800 0.068 0.000 0.939 503 D HN 0.587 nan 8.370 nan 0.000 0.449 504 N N -0.317 118.487 118.700 0.173 0.000 2.558 504 N HA 0.171 4.911 4.740 -0.000 0.000 0.281 504 N C -0.548 175.183 175.510 0.367 0.000 1.219 504 N CA -0.107 53.087 53.050 0.240 0.000 0.942 504 N CB -0.027 38.509 38.487 0.082 0.000 1.241 504 N HN 0.266 nan 8.380 nan 0.000 0.511 505 M N -0.257 119.575 119.600 0.386 0.000 2.791 505 M HA 0.629 5.109 4.480 -0.000 0.000 0.286 505 M C -1.551 174.950 176.300 0.335 0.000 1.238 505 M CA -1.191 54.301 55.300 0.321 0.000 0.762 505 M CB 2.063 34.883 32.600 0.367 0.000 1.758 505 M HN 0.094 nan 8.290 nan 0.000 0.447 506 F N -0.068 119.896 119.950 0.023 0.000 2.651 506 F HA 0.587 5.114 4.527 -0.000 0.000 0.327 506 F C -1.096 174.473 175.800 -0.384 0.000 1.133 506 F CA -1.660 56.231 58.000 -0.182 0.000 1.076 506 F CB 0.103 38.930 39.000 -0.288 0.000 1.315 506 F HN 0.782 nan 8.300 nan 0.000 0.499 507 c N 2.627 120.938 118.600 -0.483 0.000 2.365 507 c HA 1.017 5.587 4.570 -0.000 0.000 0.351 507 c C 0.120 174.081 174.090 -0.215 0.000 1.240 507 c CA 0.339 56.198 56.329 -0.783 0.000 2.062 507 c CB 0.165 41.775 42.510 -1.501 0.000 2.387 507 c HN 1.479 nan 8.230 nan 0.000 0.537 508 A N 2.899 125.639 122.820 -0.134 0.000 2.469 508 A HA 1.082 5.402 4.320 -0.000 0.000 0.299 508 A C 0.014 177.517 177.584 -0.135 0.000 1.098 508 A CA 0.171 52.177 52.037 -0.051 0.000 0.737 508 A CB 1.391 20.384 19.000 -0.011 0.000 1.312 508 A HN 2.926 nan 8.150 nan 0.000 0.414 509 G N -0.936 107.689 108.800 -0.290 0.000 2.326 509 G HA2 0.414 4.373 3.960 -0.000 0.000 0.413 509 G HA3 0.414 4.373 3.960 -0.000 0.000 0.413 509 G C -1.239 173.271 174.900 -0.649 0.000 1.444 509 G CA -0.952 43.872 45.100 -0.462 0.000 1.002 509 G HN 0.851 nan 8.290 nan 0.000 0.649 510 Y N 0.253 120.357 120.300 -0.326 0.000 2.296 510 Y HA 0.611 5.161 4.550 -0.000 0.000 0.343 510 Y C 1.198 176.878 175.900 -0.366 0.000 1.292 510 Y CA 0.072 58.020 58.100 -0.253 0.000 1.490 510 Y CB 0.657 39.051 38.460 -0.110 0.000 1.359 510 Y HN 0.564 nan 8.280 nan 0.000 0.599 511 K N 1.215 121.674 120.400 0.099 0.000 2.090 511 K HA 0.308 4.628 4.320 -0.000 0.000 0.249 511 K C -1.798 174.901 176.600 0.165 0.000 0.995 511 K CA -1.872 54.526 56.287 0.185 0.000 0.914 511 K CB 0.493 33.110 32.500 0.196 0.000 1.057 511 K HN 0.175 nan 8.250 nan 0.000 0.462 512 P HA -0.106 nan 4.420 nan 0.000 0.216 512 P C 0.770 178.120 177.300 0.083 0.000 1.150 512 P CA 1.126 64.305 63.100 0.132 0.000 0.837 512 P CB 0.247 32.025 31.700 0.130 0.000 0.786 513 G N 0.197 109.045 108.800 0.080 0.000 2.496 513 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 513 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 513 G C 1.294 176.209 174.900 0.026 0.000 1.234 513 G CA 0.503 45.633 45.100 0.049 0.000 0.807 513 G HN 0.201 nan 8.290 nan 0.000 0.543 514 E N -0.021 120.198 120.200 0.032 0.000 2.573 514 E HA -0.329 4.021 4.350 -0.000 0.000 0.246 514 E C 2.078 178.614 176.600 -0.107 0.000 1.201 514 E CA 0.991 57.382 56.400 -0.016 0.000 0.930 514 E CB -0.346 29.374 29.700 0.032 0.000 0.770 514 E HN 0.632 nan 8.360 nan 0.000 0.449 515 G N 0.651 109.398 108.800 -0.089 0.000 2.640 515 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.226 515 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.226 515 G C 0.230 175.013 174.900 -0.195 0.000 1.222 515 G CA 0.567 45.597 45.100 -0.118 0.000 0.729 515 G HN 0.261 nan 8.290 nan 0.000 0.516 516 K N 1.547 121.693 120.400 -0.423 0.000 2.295 516 K HA 0.525 4.845 4.320 -0.000 0.000 0.270 516 K C 0.714 177.138 176.600 -0.294 0.000 1.011 516 K CA -0.213 55.730 56.287 -0.573 0.000 0.953 516 K CB 0.706 32.438 32.500 -1.280 0.000 0.956 516 K HN 0.306 nan 8.250 nan 0.000 0.477 517 R N 0.150 120.627 120.500 -0.038 0.000 2.810 517 R HA 0.642 4.982 4.340 -0.000 0.000 0.245 517 R C -0.100 176.359 176.300 0.264 0.000 1.168 517 R CA -0.864 55.317 56.100 0.134 0.000 1.096 517 R CB 1.596 31.940 30.300 0.074 0.000 1.259 517 R HN 0.881 nan 8.270 nan 0.000 0.518 518 G N 0.783 109.698 108.800 0.191 0.000 2.521 518 G HA2 0.204 4.164 3.960 -0.000 0.000 0.589 518 G HA3 0.204 4.164 3.960 -0.000 0.000 0.589 518 G C -1.932 173.024 174.900 0.094 0.000 1.501 518 G CA -0.644 44.547 45.100 0.151 0.000 0.887 518 G HN 0.634 nan 8.290 nan 0.000 0.654 519 D N -0.316 120.134 120.400 0.083 0.000 2.738 519 D HA 0.631 5.271 4.640 -0.000 0.000 0.229 519 D C -0.116 176.242 176.300 0.096 0.000 1.200 519 D CA 0.549 54.599 54.000 0.083 0.000 0.746 519 D CB 1.293 42.137 40.800 0.074 0.000 1.597 519 D HN 1.414 nan 8.370 nan 0.000 0.471 520 A N 2.221 125.114 122.820 0.121 0.000 2.350 520 A HA 0.511 4.831 4.320 -0.000 0.000 0.293 520 A C 0.888 178.518 177.584 0.075 0.000 1.231 520 A CA -0.467 51.637 52.037 0.112 0.000 0.883 520 A CB -0.251 18.849 19.000 0.166 0.000 1.133 520 A HN 0.694 nan 8.150 nan 0.000 0.533 521 c N 2.164 120.818 118.600 0.089 0.000 2.511 521 c HA 0.442 5.012 4.570 -0.000 0.000 0.308 521 c C 1.105 175.267 174.090 0.120 0.000 2.522 521 c CA -0.285 56.107 56.329 0.104 0.000 1.834 521 c CB 0.065 42.644 42.510 0.115 0.000 1.945 521 c HN 0.927 nan 8.230 nan 0.000 0.472 522 E N -0.774 119.513 120.200 0.145 0.000 2.408 522 E HA 0.405 4.755 4.350 -0.000 0.000 0.259 522 E C 0.992 177.684 176.600 0.153 0.000 1.110 522 E CA 1.597 58.097 56.400 0.167 0.000 0.929 522 E CB 0.175 29.988 29.700 0.189 0.000 0.971 522 E HN 1.053 nan 8.360 nan 0.000 0.438 523 G N 2.283 111.185 108.800 0.171 0.000 2.284 523 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 523 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 523 G C 0.841 175.840 174.900 0.166 0.000 0.997 523 G CA 0.552 45.749 45.100 0.161 0.000 0.621 523 G HN 0.590 nan 8.290 nan 0.000 0.534 524 D N 1.092 121.583 120.400 0.152 0.000 2.317 524 D HA 0.135 4.775 4.640 -0.000 0.000 0.211 524 D C 1.518 177.903 176.300 0.142 0.000 0.966 524 D CA 0.862 54.945 54.000 0.137 0.000 0.876 524 D CB -0.119 40.749 40.800 0.113 0.000 0.927 524 D HN 0.409 nan 8.370 nan 0.000 0.519 525 S N -0.584 115.209 115.700 0.155 0.000 2.573 525 S HA 0.247 4.717 4.470 -0.000 0.000 0.297 525 S C 1.597 176.250 174.600 0.089 0.000 1.280 525 S CA 0.836 59.120 58.200 0.139 0.000 1.061 525 S CB 0.861 64.141 63.200 0.133 0.000 0.812 525 S HN 0.494 nan 8.310 nan 0.000 0.500 526 G N 2.554 111.417 108.800 0.104 0.000 2.358 526 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.224 526 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.224 526 G C 0.467 175.462 174.900 0.159 0.000 1.073 526 G CA -0.058 45.111 45.100 0.115 0.000 0.635 526 G HN 1.230 nan 8.290 nan 0.000 0.509 527 G N 2.693 111.592 108.800 0.164 0.000 2.353 527 G HA2 0.460 4.420 3.960 -0.000 0.000 0.239 527 G HA3 0.460 4.420 3.960 -0.000 0.000 0.239 527 G C -1.507 173.515 174.900 0.204 0.000 1.295 527 G CA 0.513 45.712 45.100 0.164 0.000 0.884 527 G HN 0.539 nan 8.290 nan 0.000 0.537 528 P HA 0.251 nan 4.420 nan 0.000 0.279 528 P C -1.040 176.405 177.300 0.242 0.000 1.252 528 P CA -0.732 62.500 63.100 0.220 0.000 0.811 528 P CB 1.344 33.138 31.700 0.157 0.000 1.035 529 F N 3.721 123.719 119.950 0.079 0.000 2.318 529 F HA 0.269 4.796 4.527 0.000 0.000 0.356 529 F C -0.165 175.659 175.800 0.040 0.000 1.109 529 F CA -0.808 57.180 58.000 -0.019 0.000 1.234 529 F CB -0.047 38.812 39.000 -0.234 0.000 1.545 529 F HN 0.059 nan 8.300 nan 0.000 0.534 530 V N 3.406 123.320 119.914 0.000 0.000 2.732 530 V HA 0.489 4.609 4.120 -0.000 0.000 0.297 530 V C -0.130 176.021 176.094 0.094 0.000 1.060 530 V CA -0.610 61.722 62.300 0.054 0.000 1.038 530 V CB 1.477 33.304 31.823 0.007 0.000 1.003 530 V HN 0.722 nan 8.190 nan 0.000 0.481 531 M N 3.512 123.226 119.600 0.190 0.000 2.263 531 M HA 0.451 4.931 4.480 -0.000 0.000 0.295 531 M C -0.497 175.764 176.300 -0.064 0.000 1.028 531 M CA -0.528 54.813 55.300 0.070 0.000 0.921 531 M CB 2.305 34.894 32.600 -0.019 0.000 1.601 531 M HN 0.814 nan 8.290 nan 0.000 0.440 532 K N 1.583 121.710 120.400 -0.455 0.000 2.322 532 K HA 0.247 4.567 4.320 -0.000 0.000 0.283 532 K C -0.347 175.978 176.600 -0.458 0.000 1.042 532 K CA 0.024 55.806 56.287 -0.843 0.000 0.958 532 K CB 0.932 32.585 32.500 -1.413 0.000 0.984 532 K HN 0.572 nan 8.250 nan 0.000 0.473 533 S N 6.014 121.490 115.700 -0.375 0.000 2.416 533 S HA 0.210 4.680 4.470 -0.000 0.000 0.287 533 S C -1.431 173.049 174.600 -0.199 0.000 1.139 533 S CA -1.926 56.116 58.200 -0.263 0.000 1.058 533 S CB 0.877 63.877 63.200 -0.334 0.000 0.967 533 S HN 0.592 nan 8.310 nan 0.000 0.495 534 P HA -0.149 nan 4.420 nan 0.000 0.216 534 P C -0.073 177.058 177.300 -0.283 0.000 1.153 534 P CA 1.230 64.121 63.100 -0.348 0.000 0.858 534 P CB -0.192 31.189 31.700 -0.531 0.000 0.789 535 Y N 1.109 121.325 120.300 -0.140 0.000 2.411 535 Y HA 0.100 4.650 4.550 -0.000 0.000 0.333 535 Y C 1.734 177.587 175.900 -0.079 0.000 1.186 535 Y CA 0.270 58.312 58.100 -0.096 0.000 1.381 535 Y CB -0.907 37.498 38.460 -0.091 0.000 1.273 535 Y HN 0.155 nan 8.280 nan 0.000 0.546 536 N N 0.617 119.378 118.700 0.102 0.000 2.809 536 N HA -0.437 4.303 4.740 -0.000 0.000 0.244 536 N C 0.127 175.666 175.510 0.049 0.000 1.018 536 N CA 1.473 54.572 53.050 0.080 0.000 0.917 536 N CB -2.163 36.397 38.487 0.122 0.000 1.130 536 N HN 0.997 nan 8.380 nan 0.000 0.591 537 N N -1.898 116.793 118.700 -0.015 0.000 2.654 537 N HA -0.364 4.376 4.740 -0.000 0.000 0.248 537 N C -0.770 174.699 175.510 -0.068 0.000 1.116 537 N CA 1.320 54.318 53.050 -0.086 0.000 0.730 537 N CB -1.166 37.275 38.487 -0.077 0.000 1.040 537 N HN 0.720 nan 8.380 nan 0.000 0.548 538 R N -0.973 119.553 120.500 0.043 0.000 2.543 538 R HA 0.368 4.708 4.340 -0.000 0.000 0.268 538 R C -0.419 175.961 176.300 0.133 0.000 1.067 538 R CA -0.457 55.734 56.100 0.152 0.000 1.142 538 R CB 0.532 30.985 30.300 0.255 0.000 1.110 538 R HN 0.178 nan 8.270 nan 0.000 0.549 539 W N 1.023 122.413 121.300 0.149 0.000 2.351 539 W HA 0.282 4.942 4.660 -0.000 0.000 0.311 539 W C -0.579 175.912 176.519 -0.046 0.000 1.168 539 W CA -0.005 57.362 57.345 0.037 0.000 1.200 539 W CB 0.678 30.065 29.460 -0.120 0.000 1.221 539 W HN 0.351 nan 8.180 nan 0.000 0.519 540 Y N 0.919 121.232 120.300 0.023 0.000 2.562 540 Y HA 0.329 4.879 4.550 0.000 0.000 0.343 540 Y C -0.167 175.710 175.900 -0.038 0.000 1.025 540 Y CA -1.848 56.232 58.100 -0.033 0.000 1.082 540 Y CB 1.859 40.313 38.460 -0.009 0.000 1.264 540 Y HN 0.293 nan 8.280 nan 0.000 0.478 541 Q N 1.892 121.756 119.800 0.107 0.000 2.357 541 Q HA 0.340 4.679 4.340 -0.000 0.000 0.266 541 Q C -0.455 175.679 176.000 0.224 0.000 1.021 541 Q CA -0.607 55.264 55.803 0.113 0.000 0.784 541 Q CB 0.947 29.705 28.738 0.033 0.000 1.243 541 Q HN 0.705 nan 8.270 nan 0.000 0.465 542 M N 1.668 121.441 119.600 0.288 0.000 2.299 542 M HA 0.292 4.772 4.480 -0.000 0.000 0.264 542 M C 0.856 177.397 176.300 0.402 0.000 1.095 542 M CA 0.986 56.451 55.300 0.275 0.000 1.165 542 M CB -0.493 32.182 32.600 0.124 0.000 1.349 542 M HN 0.592 nan 8.290 nan 0.000 0.446 543 G N -0.340 108.771 108.800 0.518 0.000 3.042 543 G HA2 0.787 4.747 3.960 -0.000 0.000 0.278 543 G HA3 0.787 4.747 3.960 -0.000 0.000 0.278 543 G C -1.309 173.783 174.900 0.320 0.000 1.371 543 G CA -0.616 44.748 45.100 0.441 0.000 1.009 543 G HN 0.181 nan 8.290 nan 0.000 0.523 544 I N -0.231 120.493 120.570 0.257 0.000 2.619 544 I HA 0.277 4.446 4.170 -0.000 0.000 0.292 544 I C -0.348 175.919 176.117 0.251 0.000 1.100 544 I CA -1.106 60.351 61.300 0.262 0.000 1.043 544 I CB 2.518 40.641 38.000 0.205 0.000 1.239 544 I HN 0.133 nan 8.210 nan 0.000 0.420 545 V N 3.949 124.016 119.914 0.255 0.000 2.458 545 V HA 0.001 4.121 4.120 -0.000 0.000 0.287 545 V C 0.883 176.999 176.094 0.038 0.000 1.009 545 V CA 0.787 63.107 62.300 0.033 0.000 1.091 545 V CB 0.784 32.675 31.823 0.113 0.000 0.960 545 V HN 0.990 nan 8.190 nan 0.000 0.476 546 S N 5.230 120.880 115.700 -0.083 0.000 2.891 546 S HA 0.295 4.765 4.470 -0.000 0.000 0.247 546 S C -0.072 174.639 174.600 0.184 0.000 1.063 546 S CA -0.111 58.175 58.200 0.144 0.000 0.857 546 S CB 0.538 63.831 63.200 0.154 0.000 0.800 546 S HN 0.869 nan 8.310 nan 0.000 0.540 547 W N -0.181 121.033 121.300 -0.143 0.000 3.153 547 W HA 0.612 5.272 4.660 -0.000 0.000 0.316 547 W C -0.732 175.732 176.519 -0.092 0.000 1.255 547 W CA -0.684 56.560 57.345 -0.168 0.000 1.192 547 W CB 0.379 29.693 29.460 -0.243 0.000 1.400 547 W HN 0.446 nan 8.180 nan 0.000 0.568 548 G N 0.788 109.777 108.800 0.315 0.000 2.519 548 G HA2 0.402 4.362 3.960 -0.000 0.000 0.292 548 G HA3 0.402 4.362 3.960 -0.000 0.000 0.292 548 G C -2.112 172.935 174.900 0.246 0.000 1.507 548 G CA -0.955 44.279 45.100 0.223 0.000 0.806 548 G HN 0.413 nan 8.290 nan 0.000 0.523 549 E N 0.856 121.193 120.200 0.229 0.000 2.026 549 E HA 0.486 4.836 4.350 -0.000 0.000 0.253 549 E C 0.926 177.612 176.600 0.142 0.000 1.056 549 E CA 0.600 57.106 56.400 0.177 0.000 0.927 549 E CB 0.901 30.704 29.700 0.171 0.000 1.172 549 E HN 1.429 nan 8.360 nan 0.000 0.445 550 G N 1.587 110.468 108.800 0.134 0.000 2.481 550 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 550 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 550 G C -0.639 174.333 174.900 0.120 0.000 1.210 550 G CA -0.434 44.738 45.100 0.119 0.000 0.936 550 G HN 0.576 nan 8.290 nan 0.000 0.583 551 c N -0.978 117.689 118.600 0.111 0.000 2.947 551 c HA 0.628 5.198 4.570 -0.000 0.000 0.401 551 c C 0.353 174.503 174.090 0.100 0.000 1.019 551 c CA 0.781 57.174 56.329 0.107 0.000 1.230 551 c CB 0.925 43.505 42.510 0.115 0.000 1.644 551 c HN 1.702 nan 8.230 nan 0.000 0.523 552 D N 1.059 121.517 120.400 0.097 0.000 3.046 552 D HA -0.160 4.480 4.640 -0.000 0.000 0.210 552 D C 0.405 176.765 176.300 0.100 0.000 1.124 552 D CA 1.053 55.109 54.000 0.094 0.000 0.986 552 D CB -0.200 40.654 40.800 0.089 0.000 1.118 552 D HN 0.645 nan 8.370 nan 0.000 0.416 553 R N 1.679 122.244 120.500 0.109 0.000 2.473 553 R HA 0.045 4.385 4.340 -0.000 0.000 0.315 553 R C -0.176 176.202 176.300 0.130 0.000 0.972 553 R CA 0.283 56.449 56.100 0.110 0.000 1.047 553 R CB -0.084 30.285 30.300 0.114 0.000 0.932 553 R HN 0.381 nan 8.270 nan 0.000 0.411 554 D N 2.063 122.531 120.400 0.113 0.000 2.472 554 D HA 0.071 4.711 4.640 -0.000 0.000 0.248 554 D C 1.281 177.666 176.300 0.142 0.000 1.174 554 D CA 1.293 55.368 54.000 0.125 0.000 0.883 554 D CB 0.883 41.739 40.800 0.094 0.000 1.149 554 D HN 0.749 nan 8.370 nan 0.000 0.488 555 G N 3.037 111.959 108.800 0.203 0.000 2.953 555 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.201 555 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.201 555 G C 0.063 175.086 174.900 0.205 0.000 1.501 555 G CA -0.568 44.633 45.100 0.168 0.000 1.094 555 G HN 0.411 nan 8.290 nan 0.000 0.555 556 K N 1.114 121.648 120.400 0.223 0.000 2.298 556 K HA 0.552 4.872 4.320 -0.000 0.000 0.280 556 K C -1.074 175.797 176.600 0.452 0.000 1.032 556 K CA -0.166 56.274 56.287 0.255 0.000 0.958 556 K CB 0.987 33.607 32.500 0.200 0.000 0.978 556 K HN 0.325 nan 8.250 nan 0.000 0.472 557 Y N -0.196 120.134 120.300 0.051 0.000 2.352 557 Y HA 0.312 4.862 4.550 0.000 0.000 0.339 557 Y C 1.088 176.920 175.900 -0.113 0.000 0.992 557 Y CA -1.453 56.615 58.100 -0.053 0.000 1.100 557 Y CB 1.457 39.828 38.460 -0.150 0.000 1.192 557 Y HN 0.723 nan 8.280 nan 0.000 0.458 558 G N 2.314 111.113 108.800 -0.002 0.000 2.544 558 G HA2 0.306 4.266 3.960 -0.000 0.000 0.242 558 G HA3 0.306 4.266 3.960 -0.000 0.000 0.242 558 G C -1.127 173.518 174.900 -0.425 0.000 1.247 558 G CA -0.020 44.994 45.100 -0.143 0.000 0.840 558 G HN 0.323 nan 8.290 nan 0.000 0.578 559 F N -0.468 118.959 119.950 -0.872 0.000 2.507 559 F HA 0.643 5.170 4.527 -0.000 0.000 0.327 559 F C -0.308 174.755 175.800 -1.227 0.000 1.068 559 F CA -0.540 56.820 58.000 -1.067 0.000 0.965 559 F CB 2.133 40.096 39.000 -1.728 0.000 1.192 559 F HN 0.343 nan 8.300 nan 0.000 0.476 560 Y N -0.703 119.171 120.300 -0.711 0.000 2.545 560 Y HA 0.423 4.973 4.550 -0.000 0.000 0.348 560 Y C -0.063 175.511 175.900 -0.544 0.000 1.002 560 Y CA -1.231 56.432 58.100 -0.728 0.000 1.039 560 Y CB 1.908 39.562 38.460 -1.344 0.000 1.271 560 Y HN 0.366 nan 8.280 nan 0.000 0.467 561 T N 0.916 115.430 114.554 -0.067 0.000 2.814 561 T HA 0.033 4.383 4.350 -0.000 0.000 0.297 561 T C -0.399 174.445 174.700 0.240 0.000 0.956 561 T CA -0.246 61.919 62.100 0.108 0.000 1.123 561 T CB -0.301 68.665 68.868 0.163 0.000 0.902 561 T HN 0.558 nan 8.240 nan 0.000 0.528 562 H N 3.429 122.649 119.070 0.250 0.000 3.291 562 H HA 0.165 4.721 4.556 -0.000 0.000 0.256 562 H C 1.168 176.671 175.328 0.292 0.000 1.315 562 H CA -0.562 55.721 56.048 0.392 0.000 1.521 562 H CB 0.053 30.016 29.762 0.336 0.000 1.621 562 H HN 0.391 nan 8.280 nan 0.000 0.498 563 V N 5.661 125.868 119.914 0.489 0.000 2.626 563 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 563 V C 1.913 178.206 176.094 0.333 0.000 1.067 563 V CA 1.635 64.148 62.300 0.356 0.000 1.081 563 V CB -0.745 31.262 31.823 0.308 0.000 0.686 563 V HN 0.712 nan 8.190 nan 0.000 0.468 564 F N 1.411 121.556 119.950 0.324 0.000 2.134 564 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 564 F C 2.481 178.326 175.800 0.076 0.000 1.097 564 F CA 1.708 59.828 58.000 0.199 0.000 1.264 564 F CB -0.250 38.888 39.000 0.231 0.000 1.001 564 F HN 0.020 nan 8.300 nan 0.000 0.479 565 R N 0.355 120.769 120.500 -0.144 0.000 2.062 565 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 565 R C 2.188 178.398 176.300 -0.149 0.000 1.136 565 R CA 1.793 57.715 56.100 -0.295 0.000 0.948 565 R CB -0.868 29.251 30.300 -0.301 0.000 0.845 565 R HN 0.347 nan 8.270 nan 0.000 0.430 566 L N 1.410 122.637 121.223 0.007 0.000 2.549 566 L HA -0.069 4.271 4.340 -0.000 0.000 0.229 566 L C 2.438 179.418 176.870 0.183 0.000 1.158 566 L CA 0.707 55.626 54.840 0.132 0.000 0.842 566 L CB -0.396 41.772 42.059 0.180 0.000 0.952 566 L HN 0.200 nan 8.230 nan 0.000 0.452 567 K N 1.312 121.732 120.400 0.033 0.000 2.211 567 K HA -0.242 4.078 4.320 -0.000 0.000 0.204 567 K C 2.105 178.700 176.600 -0.009 0.000 1.047 567 K CA 1.419 57.709 56.287 0.006 0.000 0.935 567 K CB 0.034 32.486 32.500 -0.081 0.000 0.728 567 K HN 0.159 nan 8.250 nan 0.000 0.452 568 K N -0.557 119.831 120.400 -0.019 0.000 2.211 568 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 568 K C 1.725 178.359 176.600 0.056 0.000 1.050 568 K CA 1.169 57.451 56.287 -0.009 0.000 0.945 568 K CB -0.153 32.332 32.500 -0.026 0.000 0.732 568 K HN 0.348 nan 8.250 nan 0.000 0.451 569 W N 1.384 122.656 121.300 -0.047 0.000 2.408 569 W HA -0.080 4.580 4.660 0.000 0.000 0.311 569 W C 1.291 177.756 176.519 -0.089 0.000 1.190 569 W CA 1.170 58.481 57.345 -0.056 0.000 1.321 569 W CB -0.372 29.097 29.460 0.016 0.000 1.143 569 W HN -0.089 nan 8.180 nan 0.000 0.501 570 I N 0.868 121.305 120.570 -0.223 0.000 2.185 570 I HA -0.425 3.745 4.170 -0.000 0.000 0.246 570 I C 2.737 178.571 176.117 -0.472 0.000 1.088 570 I CA 1.733 62.731 61.300 -0.503 0.000 1.347 570 I CB -0.991 36.899 38.000 -0.184 0.000 1.041 570 I HN 0.195 nan 8.210 nan 0.000 0.415 571 Q N 1.409 121.045 119.800 -0.274 0.000 2.020 571 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 571 Q C 2.247 178.098 176.000 -0.248 0.000 0.982 571 Q CA 1.592 57.266 55.803 -0.214 0.000 0.838 571 Q CB -0.072 28.593 28.738 -0.122 0.000 0.899 571 Q HN 0.518 nan 8.270 nan 0.000 0.423 572 K N -0.199 120.052 120.400 -0.248 0.000 2.211 572 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 572 K C 2.081 178.487 176.600 -0.323 0.000 1.047 572 K CA 1.240 57.392 56.287 -0.225 0.000 0.935 572 K CB 0.039 32.454 32.500 -0.141 0.000 0.728 572 K HN 0.095 nan 8.250 nan 0.000 0.452 573 V N 1.446 121.031 119.914 -0.547 0.000 2.326 573 V HA -0.152 3.968 4.120 -0.000 0.000 0.238 573 V C 2.248 178.123 176.094 -0.365 0.000 1.038 573 V CA 1.035 63.004 62.300 -0.552 0.000 1.032 573 V CB -0.351 30.957 31.823 -0.859 0.000 0.675 573 V HN 0.184 nan 8.190 nan 0.000 0.467 574 I N 0.903 121.192 120.570 -0.468 0.000 2.145 574 I HA -0.312 3.858 4.170 -0.000 0.000 0.244 574 I C 2.004 178.090 176.117 -0.051 0.000 1.075 574 I CA 1.980 63.076 61.300 -0.340 0.000 1.332 574 I CB -0.443 37.259 38.000 -0.498 0.000 1.033 574 I HN 0.375 nan 8.210 nan 0.000 0.410 575 D N -0.023 120.326 120.400 -0.085 0.000 2.355 575 D HA -0.087 4.553 4.640 -0.000 0.000 0.218 575 D C 2.042 178.337 176.300 -0.009 0.000 1.004 575 D CA 0.418 54.407 54.000 -0.018 0.000 0.880 575 D CB -0.173 40.607 40.800 -0.033 0.000 0.911 575 D HN 0.496 nan 8.370 nan 0.000 0.528 576 R N 0.320 120.799 120.500 -0.036 0.000 2.240 576 R HA 0.018 4.358 4.340 -0.000 0.000 0.203 576 R C 0.679 176.990 176.300 0.018 0.000 1.011 576 R CA 0.057 56.140 56.100 -0.028 0.000 1.007 576 R CB -0.200 30.055 30.300 -0.074 0.000 0.911 576 R HN 0.030 nan 8.270 nan 0.000 0.468 577 L N 2.981 124.248 121.223 0.074 0.000 2.449 577 L HA 0.034 4.374 4.340 -0.000 0.000 0.266 577 L C 0.956 177.886 176.870 0.099 0.000 1.321 577 L CA 1.590 56.514 54.840 0.141 0.000 1.194 577 L CB -0.660 41.583 42.059 0.307 0.000 1.384 577 L HN 0.747 nan 8.230 nan 0.000 0.438 578 G N 2.722 111.559 108.800 0.061 0.000 4.026 578 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.309 578 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.309 578 G C 0.372 175.293 174.900 0.035 0.000 1.411 578 G CA 0.356 45.483 45.100 0.044 0.000 1.037 578 G HN 0.622 nan 8.290 nan 0.000 0.687 579 S N 0.000 115.724 115.700 0.039 0.000 2.498 579 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 579 S CA 0.000 58.219 58.200 0.031 0.000 1.107 579 S CB 0.000 63.217 63.200 0.027 0.000 0.593 579 S HN 0.000 nan 8.310 nan 0.000 0.517