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 3ixp_1_D DATA FIRST_RESID 287 DATA SEQUENCE VPPLTANQKS LIARLVYYQE GYEQXXXXXX XXXXXXXXXX XXXXXXXMPF DATA SEQUENCE RQITEMTILT VQLIVEFAKG LPGFSKISQS DQITLLKACS SEVMMLRVAR DATA SEQUENCE RYDAATDSVL FANNQAYTRD NYRKAGMAYV IEDLLHFCRC MYSMMMDNVH DATA SEQUENCE YALLTAIVIF SDRPGLEQPS LVEEIQRYYL NTLRVYILNQ NSASPRSAVI DATA SEQUENCE FGKILGILTE IRTLGMQNSN MCISLKLKNR KLPPFLEEIW DVA 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 287 V HA 0.000 nan 4.120 nan 0.000 0.244 287 V C 0.000 176.079 176.094 -0.026 0.000 1.182 287 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 287 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 288 P HA 0.134 nan 4.420 nan 0.000 0.255 288 P C -2.364 174.923 177.300 -0.023 0.000 1.173 288 P CA -0.023 63.066 63.100 -0.019 0.000 0.780 288 P CB -0.135 31.555 31.700 -0.017 0.000 0.758 289 P HA 0.058 nan 4.420 nan 0.000 0.271 289 P C -0.232 177.063 177.300 -0.009 0.000 1.244 289 P CA -0.161 62.930 63.100 -0.016 0.000 0.793 289 P CB 0.516 32.210 31.700 -0.010 0.000 0.984 290 L N 0.926 122.149 121.223 -0.001 0.000 2.361 290 L HA 0.153 4.493 4.340 0.000 0.000 0.278 290 L C 1.028 177.905 176.870 0.012 0.000 1.113 290 L CA -0.345 54.500 54.840 0.008 0.000 0.849 290 L CB -0.057 42.023 42.059 0.034 0.000 1.155 290 L HN 0.471 nan 8.230 nan 0.000 0.452 291 T N 0.310 114.872 114.554 0.013 0.000 2.932 291 T HA 0.097 4.447 4.350 0.000 0.000 0.312 291 T C 1.386 176.102 174.700 0.028 0.000 1.071 291 T CA -0.170 61.944 62.100 0.023 0.000 1.128 291 T CB 1.289 70.180 68.868 0.038 0.000 0.984 291 T HN 0.681 nan 8.240 nan 0.000 0.549 292 A N 2.408 125.243 122.820 0.025 0.000 2.093 292 A HA -0.214 4.106 4.320 0.000 0.000 0.222 292 A C 2.328 179.933 177.584 0.034 0.000 1.162 292 A CA 2.135 54.188 52.037 0.025 0.000 0.655 292 A CB -1.328 17.683 19.000 0.019 0.000 0.805 292 A HN 1.009 nan 8.150 nan 0.000 0.461 293 N N -1.250 117.479 118.700 0.048 0.000 2.216 293 N HA -0.141 4.599 4.740 0.000 0.000 0.183 293 N C 1.964 177.524 175.510 0.084 0.000 1.017 293 N CA 1.142 54.236 53.050 0.074 0.000 0.861 293 N CB -0.077 38.472 38.487 0.103 0.000 0.986 293 N HN 0.663 nan 8.380 nan 0.000 0.428 294 Q N 0.183 120.013 119.800 0.049 0.000 2.137 294 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 294 Q C 1.676 177.676 176.000 0.000 0.000 0.960 294 Q CA 0.930 56.719 55.803 -0.024 0.000 0.847 294 Q CB 0.139 28.834 28.738 -0.072 0.000 0.915 294 Q HN 0.259 nan 8.270 nan 0.000 0.448 295 K N 0.314 120.728 120.400 0.025 0.000 2.097 295 K HA -0.069 4.251 4.320 0.000 0.000 0.206 295 K C 2.197 178.820 176.600 0.039 0.000 1.049 295 K CA 1.388 57.697 56.287 0.037 0.000 0.933 295 K CB 0.036 32.559 32.500 0.039 0.000 0.717 295 K HN 0.023 nan 8.250 nan 0.000 0.442 296 S N 1.286 117.010 115.700 0.039 0.000 2.406 296 S HA -0.095 4.375 4.470 0.000 0.000 0.228 296 S C 1.781 176.420 174.600 0.064 0.000 1.020 296 S CA 0.679 58.906 58.200 0.045 0.000 0.965 296 S CB -0.135 63.090 63.200 0.040 0.000 0.798 296 S HN 0.162 nan 8.310 nan 0.000 0.488 297 L N 2.083 123.341 121.223 0.059 0.000 2.027 297 L HA 0.069 4.409 4.340 0.000 0.000 0.206 297 L C 1.916 178.841 176.870 0.091 0.000 1.074 297 L CA 1.505 56.388 54.840 0.071 0.000 0.745 297 L CB -0.571 41.495 42.059 0.013 0.000 0.898 297 L HN 0.246 nan 8.230 nan 0.000 0.433 298 I N -0.315 120.283 120.570 0.046 0.000 2.127 298 I HA -0.344 3.826 4.170 0.000 0.000 0.241 298 I C 2.643 178.810 176.117 0.083 0.000 1.075 298 I CA 1.339 62.657 61.300 0.030 0.000 1.334 298 I CB -0.785 37.188 38.000 -0.046 0.000 1.040 298 I HN 0.375 nan 8.210 nan 0.000 0.405 299 A N 0.818 123.686 122.820 0.080 0.000 1.892 299 A HA -0.309 4.011 4.320 0.000 0.000 0.218 299 A C 2.440 180.126 177.584 0.171 0.000 1.188 299 A CA 2.302 54.398 52.037 0.099 0.000 0.631 299 A CB -0.826 18.209 19.000 0.059 0.000 0.822 299 A HN 0.406 nan 8.150 nan 0.000 0.447 300 R N -0.932 119.682 120.500 0.191 0.000 2.080 300 R HA -0.153 4.188 4.340 0.000 0.000 0.236 300 R C 1.964 178.550 176.300 0.476 0.000 1.137 300 R CA 1.880 58.173 56.100 0.321 0.000 0.943 300 R CB -0.440 30.015 30.300 0.259 0.000 0.846 300 R HN 0.392 nan 8.270 nan 0.000 0.431 301 L N 0.158 121.599 121.223 0.364 0.000 2.017 301 L HA -0.149 4.191 4.340 0.000 0.000 0.208 301 L C 2.435 179.557 176.870 0.419 0.000 1.073 301 L CA 1.259 56.358 54.840 0.433 0.000 0.745 301 L CB -0.675 41.605 42.059 0.367 0.000 0.894 301 L HN 0.037 nan 8.230 nan 0.000 0.432 302 V N -1.424 118.655 119.914 0.275 0.000 2.392 302 V HA -0.342 3.778 4.120 0.000 0.000 0.249 302 V C 2.238 178.451 176.094 0.198 0.000 1.059 302 V CA 1.753 64.175 62.300 0.204 0.000 1.051 302 V CB -0.753 31.146 31.823 0.127 0.000 0.658 302 V HN 0.477 nan 8.190 nan 0.000 0.455 303 Y N 0.049 120.404 120.300 0.091 0.000 2.145 303 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 303 Y C 2.296 178.122 175.900 -0.123 0.000 1.145 303 Y CA 1.768 59.833 58.100 -0.059 0.000 1.148 303 Y CB -0.430 37.934 38.460 -0.160 0.000 0.981 303 Y HN 0.319 nan 8.280 nan 0.000 0.507 304 Y N 0.021 120.419 120.300 0.163 0.000 2.457 304 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 304 Y C 2.692 178.732 175.900 0.234 0.000 1.125 304 Y CA 1.368 59.540 58.100 0.121 0.000 1.254 304 Y CB -0.459 38.254 38.460 0.421 0.000 1.012 304 Y HN 0.222 nan 8.280 nan 0.000 0.555 305 Q N 0.466 120.500 119.800 0.390 0.000 2.084 305 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 305 Q C 1.852 177.916 176.000 0.107 0.000 0.978 305 Q CA 1.712 57.664 55.803 0.248 0.000 0.844 305 Q CB 0.003 28.843 28.738 0.170 0.000 0.898 305 Q HN 0.556 nan 8.270 nan 0.000 0.426 306 E N -0.857 119.334 120.200 -0.015 0.000 2.085 306 E HA -0.161 4.189 4.350 0.000 0.000 0.194 306 E C 1.504 178.008 176.600 -0.160 0.000 0.994 306 E CA 0.971 57.314 56.400 -0.094 0.000 0.801 306 E CB -0.210 29.396 29.700 -0.157 0.000 0.743 306 E HN 0.444 nan 8.360 nan 0.000 0.453 307 G N -1.058 107.556 108.800 -0.310 0.000 3.094 307 G HA2 -0.122 3.838 3.960 0.000 0.000 0.208 307 G HA3 -0.122 3.838 3.960 0.000 0.000 0.208 307 G C 0.288 174.903 174.900 -0.476 0.000 1.189 307 G CA 0.162 45.000 45.100 -0.436 0.000 0.856 307 G HN 0.291 nan 8.290 nan 0.000 0.510 308 Y N -0.969 119.332 120.300 0.002 0.000 2.830 308 Y HA 0.155 4.705 4.550 0.000 0.000 0.255 308 Y C 1.619 177.522 175.900 0.005 0.000 1.130 308 Y CA -0.792 57.325 58.100 0.028 0.000 1.217 308 Y CB 0.587 39.089 38.460 0.070 0.000 1.296 308 Y HN 0.066 nan 8.280 nan 0.000 0.571 309 E N 1.353 121.602 120.200 0.082 0.000 1.987 309 E HA -0.205 4.146 4.350 0.000 0.000 0.214 309 E C 1.090 177.685 176.600 -0.008 0.000 1.012 309 E CA 1.688 58.093 56.400 0.009 0.000 0.881 309 E CB -0.460 29.197 29.700 -0.071 0.000 0.806 309 E HN 0.474 nan 8.360 nan 0.000 0.516 335 P HA 0.044 nan 4.420 nan 0.000 0.212 335 P C 1.587 178.928 177.300 0.069 0.000 1.180 335 P CA 1.588 64.723 63.100 0.059 0.000 0.902 335 P CB -0.331 31.406 31.700 0.062 0.000 0.778 336 F N 0.888 120.809 119.950 -0.048 0.000 2.184 336 F HA -0.245 4.282 4.527 0.000 0.000 0.301 336 F C 2.399 178.188 175.800 -0.020 0.000 1.076 336 F CA 1.517 59.485 58.000 -0.053 0.000 1.295 336 F CB -0.395 38.584 39.000 -0.036 0.000 1.026 336 F HN -0.275 nan 8.300 nan 0.000 0.494 337 R N 0.051 120.575 120.500 0.039 0.000 2.091 337 R HA -0.200 4.140 4.340 0.000 0.000 0.238 337 R C 2.230 178.466 176.300 -0.105 0.000 1.136 337 R CA 2.003 58.082 56.100 -0.035 0.000 0.959 337 R CB -0.230 30.088 30.300 0.030 0.000 0.856 337 R HN 0.463 nan 8.270 nan 0.000 0.437 338 Q N 0.376 120.130 119.800 -0.077 0.000 1.889 338 Q HA -0.186 4.154 4.340 0.000 0.000 0.211 338 Q C 2.261 178.192 176.000 -0.115 0.000 0.988 338 Q CA 1.914 57.669 55.803 -0.080 0.000 0.861 338 Q CB -0.409 28.296 28.738 -0.056 0.000 0.922 338 Q HN 0.305 nan 8.270 nan 0.000 0.425 339 I N 1.447 121.947 120.570 -0.117 0.000 2.576 339 I HA -0.459 3.711 4.170 0.000 0.000 0.221 339 I C 2.722 178.787 176.117 -0.086 0.000 0.924 339 I CA 2.147 63.413 61.300 -0.056 0.000 1.228 339 I CB -1.550 36.378 38.000 -0.121 0.000 0.939 339 I HN 0.509 nan 8.210 nan 0.000 0.375 340 T N -1.568 112.804 114.554 -0.304 0.000 2.755 340 T HA -0.319 4.031 4.350 0.000 0.000 0.266 340 T C 1.535 176.172 174.700 -0.106 0.000 1.041 340 T CA 2.148 64.088 62.100 -0.266 0.000 1.147 340 T CB -0.487 68.092 68.868 -0.481 0.000 0.847 340 T HN 0.476 nan 8.240 nan 0.000 0.478 341 E N 0.714 120.857 120.200 -0.096 0.000 2.042 341 E HA 0.140 4.490 4.350 0.000 0.000 0.189 341 E C 2.241 178.829 176.600 -0.020 0.000 0.974 341 E CA 0.754 57.119 56.400 -0.058 0.000 0.806 341 E CB -0.453 29.209 29.700 -0.064 0.000 0.769 341 E HN 0.564 nan 8.360 nan 0.000 0.451 342 M N -0.052 119.541 119.600 -0.012 0.000 2.108 342 M HA -0.196 4.284 4.480 0.000 0.000 0.261 342 M C 1.806 178.188 176.300 0.138 0.000 1.066 342 M CA 1.929 57.246 55.300 0.028 0.000 1.107 342 M CB -0.277 32.279 32.600 -0.074 0.000 1.356 342 M HN 0.120 nan 8.290 nan 0.000 0.406 343 T N 1.413 116.081 114.554 0.191 0.000 2.684 343 T HA -0.176 4.174 4.350 0.000 0.000 0.267 343 T C 1.694 176.496 174.700 0.171 0.000 1.036 343 T CA 1.945 64.189 62.100 0.241 0.000 1.148 343 T CB -0.448 68.558 68.868 0.230 0.000 0.863 343 T HN 0.441 nan 8.240 nan 0.000 0.436 344 I N 0.682 121.323 120.570 0.118 0.000 2.194 344 I HA -0.205 3.965 4.170 0.000 0.000 0.246 344 I C 2.330 178.470 176.117 0.039 0.000 1.093 344 I CA 1.325 62.701 61.300 0.127 0.000 1.355 344 I CB -0.456 37.516 38.000 -0.048 0.000 1.046 344 I HN 0.243 nan 8.210 nan 0.000 0.413 345 L N 0.215 121.450 121.223 0.021 0.000 1.989 345 L HA -0.243 4.097 4.340 0.000 0.000 0.211 345 L C 2.864 179.787 176.870 0.088 0.000 1.071 345 L CA 2.312 57.166 54.840 0.022 0.000 0.749 345 L CB -1.235 40.846 42.059 0.036 0.000 0.890 345 L HN 0.427 nan 8.230 nan 0.000 0.431 346 T N -2.760 111.887 114.554 0.155 0.000 2.746 346 T HA -0.139 4.211 4.350 0.000 0.000 0.267 346 T C 1.809 176.594 174.700 0.142 0.000 1.039 346 T CA 1.176 63.387 62.100 0.185 0.000 1.142 346 T CB -0.903 68.134 68.868 0.281 0.000 0.866 346 T HN 0.098 nan 8.240 nan 0.000 0.444 347 V N 2.080 122.093 119.914 0.164 0.000 2.688 347 V HA -0.217 3.903 4.120 0.000 0.000 0.256 347 V C 2.771 178.956 176.094 0.152 0.000 1.084 347 V CA 1.777 64.172 62.300 0.158 0.000 1.103 347 V CB -0.895 31.040 31.823 0.186 0.000 0.688 347 V HN 0.586 nan 8.190 nan 0.000 0.480 348 Q N -0.734 119.145 119.800 0.132 0.000 2.163 348 Q HA 0.009 4.349 4.340 0.000 0.000 0.198 348 Q C 2.287 178.292 176.000 0.008 0.000 0.954 348 Q CA 0.983 56.829 55.803 0.072 0.000 0.851 348 Q CB -0.087 28.646 28.738 -0.009 0.000 0.928 348 Q HN 0.539 nan 8.270 nan 0.000 0.459 349 L N 0.371 121.604 121.223 0.016 0.000 2.093 349 L HA -0.172 4.168 4.340 0.000 0.000 0.208 349 L C 2.232 178.950 176.870 -0.252 0.000 1.085 349 L CA 0.960 55.762 54.840 -0.064 0.000 0.755 349 L CB -0.341 41.771 42.059 0.088 0.000 0.904 349 L HN 0.229 nan 8.230 nan 0.000 0.435 350 I N -1.005 119.504 120.570 -0.101 0.000 2.202 350 I HA -0.230 3.940 4.170 0.000 0.000 0.242 350 I C 2.451 178.502 176.117 -0.111 0.000 1.091 350 I CA 0.924 62.169 61.300 -0.091 0.000 1.368 350 I CB -0.262 37.726 38.000 -0.021 0.000 1.058 350 I HN -0.008 nan 8.210 nan 0.000 0.410 351 V N 0.664 120.523 119.914 -0.092 0.000 2.407 351 V HA -0.237 3.883 4.120 0.000 0.000 0.248 351 V C 2.496 178.456 176.094 -0.222 0.000 1.055 351 V CA 1.684 63.908 62.300 -0.126 0.000 1.049 351 V CB -0.596 31.209 31.823 -0.029 0.000 0.662 351 V HN 0.394 nan 8.190 nan 0.000 0.455 352 E N -0.606 119.463 120.200 -0.219 0.000 2.072 352 E HA -0.156 4.194 4.350 0.000 0.000 0.190 352 E C 1.958 178.345 176.600 -0.355 0.000 0.982 352 E CA 1.089 57.344 56.400 -0.241 0.000 0.803 352 E CB -0.391 29.228 29.700 -0.135 0.000 0.755 352 E HN 0.636 nan 8.360 nan 0.000 0.453 353 F N 1.639 121.175 119.950 -0.691 0.000 2.134 353 F HA -0.167 4.360 4.527 0.000 0.000 0.299 353 F C 2.135 177.713 175.800 -0.371 0.000 1.097 353 F CA 1.498 59.175 58.000 -0.539 0.000 1.264 353 F CB -0.244 38.460 39.000 -0.494 0.000 1.001 353 F HN -0.014 nan 8.300 nan 0.000 0.479 354 A N 0.579 123.172 122.820 -0.378 0.000 1.858 354 A HA -0.212 4.108 4.320 0.000 0.000 0.216 354 A C 2.251 179.223 177.584 -1.021 0.000 1.190 354 A CA 1.935 53.590 52.037 -0.638 0.000 0.617 354 A CB -0.783 17.866 19.000 -0.584 0.000 0.827 354 A HN 0.449 nan 8.150 nan 0.000 0.443 355 K N -0.846 118.956 120.400 -0.996 0.000 2.152 355 K HA -0.111 4.209 4.320 0.000 0.000 0.206 355 K C 1.596 177.968 176.600 -0.381 0.000 1.048 355 K CA 1.042 56.833 56.287 -0.827 0.000 0.933 355 K CB -0.346 31.912 32.500 -0.404 0.000 0.721 355 K HN 0.471 nan 8.250 nan 0.000 0.447 356 G N 0.552 109.127 108.800 -0.375 0.000 3.262 356 G HA2 0.061 4.022 3.960 0.000 0.000 0.228 356 G HA3 0.061 4.022 3.960 0.000 0.000 0.228 356 G C -0.209 174.516 174.900 -0.292 0.000 1.197 356 G CA -0.280 44.640 45.100 -0.300 0.000 0.819 356 G HN -0.034 nan 8.290 nan 0.000 0.531 357 L N 1.383 122.461 121.223 -0.242 0.000 2.260 357 L HA 0.411 4.751 4.340 0.000 0.000 0.289 357 L C -2.120 174.891 176.870 0.234 0.000 1.057 357 L CA -2.817 51.993 54.840 -0.050 0.000 0.811 357 L CB 1.448 43.459 42.059 -0.081 0.000 1.184 357 L HN -0.158 nan 8.230 nan 0.000 0.429 358 P HA 0.147 nan 4.420 nan 0.000 0.255 358 P C 0.694 178.146 177.300 0.254 0.000 1.173 358 P CA 1.037 64.255 63.100 0.198 0.000 0.780 358 P CB 0.386 32.166 31.700 0.135 0.000 0.758 359 G N 2.826 111.741 108.800 0.192 0.000 2.352 359 G HA2 -0.316 3.644 3.960 0.000 0.000 0.204 359 G HA3 -0.316 3.644 3.960 0.000 0.000 0.204 359 G C 0.881 175.947 174.900 0.276 0.000 1.004 359 G CA -0.104 45.068 45.100 0.119 0.000 0.648 359 G HN 0.448 nan 8.290 nan 0.000 0.491 360 F N 2.761 122.907 119.950 0.328 0.000 2.202 360 F HA 0.001 4.528 4.527 0.001 0.000 0.301 360 F C 2.623 178.507 175.800 0.141 0.000 1.082 360 F CA 2.569 60.742 58.000 0.289 0.000 1.313 360 F CB 0.039 39.125 39.000 0.144 0.000 1.024 360 F HN 0.219 nan 8.300 nan 0.000 0.495 361 S N -0.160 115.675 115.700 0.224 0.000 2.371 361 S HA -0.149 4.321 4.470 0.000 0.000 0.224 361 S C 1.741 176.357 174.600 0.027 0.000 1.029 361 S CA 0.974 59.238 58.200 0.108 0.000 0.978 361 S CB -0.251 63.011 63.200 0.102 0.000 0.833 361 S HN 0.358 nan 8.310 nan 0.000 0.466 362 K N 0.633 121.047 120.400 0.024 0.000 2.362 362 K HA -0.033 4.287 4.320 0.000 0.000 0.202 362 K C 0.287 176.869 176.600 -0.030 0.000 1.045 362 K CA 0.683 56.964 56.287 -0.009 0.000 0.936 362 K CB -0.323 32.163 32.500 -0.023 0.000 0.747 362 K HN 0.394 nan 8.250 nan 0.000 0.467 363 I N 0.849 121.385 120.570 -0.057 0.000 2.440 363 I HA -0.015 4.155 4.170 0.000 0.000 0.294 363 I C 0.829 176.880 176.117 -0.109 0.000 0.995 363 I CA -0.597 60.645 61.300 -0.096 0.000 1.306 363 I CB 1.576 39.485 38.000 -0.152 0.000 1.407 363 I HN -0.001 nan 8.210 nan 0.000 0.501 364 S N 3.913 119.565 115.700 -0.080 0.000 2.549 364 S HA -0.075 4.395 4.470 0.000 0.000 0.278 364 S C 1.112 175.662 174.600 -0.082 0.000 1.344 364 S CA -0.043 58.120 58.200 -0.063 0.000 1.025 364 S CB 0.732 63.905 63.200 -0.046 0.000 0.851 364 S HN 0.582 nan 8.310 nan 0.000 0.530 365 Q N 2.055 121.826 119.800 -0.049 0.000 2.123 365 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 365 Q C 2.569 178.548 176.000 -0.035 0.000 0.966 365 Q CA 1.817 57.599 55.803 -0.036 0.000 0.845 365 Q CB -1.063 27.671 28.738 -0.008 0.000 0.907 365 Q HN 0.933 nan 8.270 nan 0.000 0.439 366 S N 0.624 116.306 115.700 -0.030 0.000 2.428 366 S HA -0.085 4.385 4.470 0.000 0.000 0.230 366 S C 1.311 175.890 174.600 -0.035 0.000 1.014 366 S CA 0.937 59.124 58.200 -0.023 0.000 0.957 366 S CB -0.017 63.174 63.200 -0.015 0.000 0.784 366 S HN 0.102 nan 8.310 nan 0.000 0.499 367 D N 1.750 122.115 120.400 -0.058 0.000 2.269 367 D HA 0.014 4.654 4.640 0.000 0.000 0.208 367 D C 2.187 178.416 176.300 -0.117 0.000 0.963 367 D CA 0.742 54.699 54.000 -0.071 0.000 0.864 367 D CB -0.231 40.526 40.800 -0.072 0.000 0.936 367 D HN 0.597 nan 8.370 nan 0.000 0.505 368 Q N -0.092 119.607 119.800 -0.169 0.000 2.079 368 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 368 Q C 2.318 178.319 176.000 0.002 0.000 0.974 368 Q CA 0.765 56.428 55.803 -0.232 0.000 0.840 368 Q CB 0.075 28.675 28.738 -0.230 0.000 0.898 368 Q HN 0.353 nan 8.270 nan 0.000 0.430 369 I N 0.371 120.945 120.570 0.007 0.000 2.394 369 I HA -0.226 3.944 4.170 0.000 0.000 0.251 369 I C 2.102 178.227 176.117 0.013 0.000 1.136 369 I CA 1.028 62.343 61.300 0.025 0.000 1.425 369 I CB -0.432 37.575 38.000 0.011 0.000 1.079 369 I HN 0.146 nan 8.210 nan 0.000 0.425 370 T N 1.528 116.079 114.554 -0.004 0.000 2.746 370 T HA -0.066 4.284 4.350 0.000 0.000 0.267 370 T C 1.958 176.661 174.700 0.005 0.000 1.039 370 T CA 1.240 63.339 62.100 -0.001 0.000 1.142 370 T CB -0.209 68.653 68.868 -0.010 0.000 0.866 370 T HN 0.244 nan 8.240 nan 0.000 0.444 371 L N 0.319 121.542 121.223 -0.000 0.000 2.023 371 L HA 0.038 4.379 4.340 0.000 0.000 0.205 371 L C 2.556 179.443 176.870 0.030 0.000 1.073 371 L CA 1.136 55.978 54.840 0.004 0.000 0.745 371 L CB -0.731 41.315 42.059 -0.022 0.000 0.900 371 L HN 0.236 nan 8.230 nan 0.000 0.435 372 L N -0.055 121.212 121.223 0.073 0.000 2.079 372 L HA -0.239 4.101 4.340 0.000 0.000 0.210 372 L C 2.650 179.540 176.870 0.033 0.000 1.081 372 L CA 1.453 56.329 54.840 0.060 0.000 0.752 372 L CB -0.455 41.657 42.059 0.088 0.000 0.896 372 L HN 0.242 nan 8.230 nan 0.000 0.433 373 K N -0.158 120.261 120.400 0.032 0.000 2.025 373 K HA -0.106 4.214 4.320 0.000 0.000 0.207 373 K C 2.216 178.874 176.600 0.096 0.000 1.049 373 K CA 1.392 57.710 56.287 0.051 0.000 0.933 373 K CB -0.218 32.303 32.500 0.035 0.000 0.714 373 K HN 0.276 nan 8.250 nan 0.000 0.438 374 A N 0.762 123.612 122.820 0.050 0.000 1.970 374 A HA -0.130 4.190 4.320 0.000 0.000 0.216 374 A C 2.375 179.968 177.584 0.016 0.000 1.170 374 A CA 1.432 53.485 52.037 0.028 0.000 0.645 374 A CB -0.798 18.206 19.000 0.006 0.000 0.816 374 A HN 0.642 nan 8.150 nan 0.000 0.447 375 C N -0.163 119.147 119.300 0.016 0.000 2.514 375 C HA 0.087 4.547 4.460 0.000 0.000 0.271 375 C C 2.922 177.927 174.990 0.026 0.000 1.399 375 C CA 0.658 59.675 59.018 -0.001 0.000 1.765 375 C CB -1.358 26.366 27.740 -0.027 0.000 1.893 375 C HN 0.651 nan 8.230 nan 0.000 0.531 376 S N 3.412 119.163 115.700 0.085 0.000 2.368 376 S HA -0.263 4.207 4.470 0.000 0.000 0.226 376 S C 1.943 176.659 174.600 0.193 0.000 1.044 376 S CA 2.477 60.772 58.200 0.158 0.000 1.062 376 S CB -1.349 61.996 63.200 0.242 0.000 0.931 376 S HN 0.990 nan 8.310 nan 0.000 0.440 377 S N 2.011 117.804 115.700 0.156 0.000 2.371 377 S HA -0.080 4.391 4.470 0.000 0.000 0.224 377 S C 1.843 176.391 174.600 -0.087 0.000 1.029 377 S CA 0.958 59.137 58.200 -0.035 0.000 0.978 377 S CB -0.720 62.257 63.200 -0.370 0.000 0.833 377 S HN 0.678 nan 8.310 nan 0.000 0.466 378 E N 0.735 120.883 120.200 -0.088 0.000 2.058 378 E HA -0.104 4.247 4.350 0.000 0.000 0.194 378 E C 2.229 178.791 176.600 -0.063 0.000 0.997 378 E CA 1.356 57.693 56.400 -0.106 0.000 0.801 378 E CB -0.481 29.166 29.700 -0.087 0.000 0.746 378 E HN 0.423 nan 8.360 nan 0.000 0.450 379 V N 0.984 120.881 119.914 -0.029 0.000 2.626 379 V HA -0.206 3.914 4.120 0.000 0.000 0.252 379 V C 1.978 178.080 176.094 0.014 0.000 1.067 379 V CA 1.208 63.496 62.300 -0.021 0.000 1.081 379 V CB -0.181 31.618 31.823 -0.040 0.000 0.686 379 V HN 0.304 nan 8.190 nan 0.000 0.468 380 M N -1.344 118.267 119.600 0.018 0.000 2.117 380 M HA -0.175 4.305 4.480 0.000 0.000 0.262 380 M C 2.211 178.492 176.300 -0.031 0.000 1.065 380 M CA 2.142 57.454 55.300 0.020 0.000 1.114 380 M CB -0.692 31.932 32.600 0.041 0.000 1.361 380 M HN 0.435 nan 8.290 nan 0.000 0.408 381 M N 0.314 119.875 119.600 -0.066 0.000 2.108 381 M HA -0.169 4.311 4.480 0.000 0.000 0.261 381 M C 1.967 178.339 176.300 0.119 0.000 1.066 381 M CA 1.663 56.917 55.300 -0.077 0.000 1.107 381 M CB -0.644 31.811 32.600 -0.242 0.000 1.356 381 M HN 0.165 nan 8.290 nan 0.000 0.406 382 L N -1.158 120.166 121.223 0.168 0.000 2.017 382 L HA -0.253 4.087 4.340 0.000 0.000 0.208 382 L C 2.614 179.702 176.870 0.364 0.000 1.073 382 L CA 1.077 56.111 54.840 0.322 0.000 0.745 382 L CB -0.739 41.451 42.059 0.218 0.000 0.894 382 L HN 0.218 nan 8.230 nan 0.000 0.432 383 R N -0.076 120.596 120.500 0.288 0.000 2.097 383 R HA -0.160 4.180 4.340 0.000 0.000 0.236 383 R C 2.224 178.721 176.300 0.328 0.000 1.135 383 R CA 1.433 57.744 56.100 0.352 0.000 0.934 383 R CB -1.259 29.225 30.300 0.307 0.000 0.846 383 R HN 0.228 nan 8.270 nan 0.000 0.431 384 V N 1.464 121.427 119.914 0.081 0.000 2.255 384 V HA -0.275 3.846 4.120 0.000 0.000 0.247 384 V C 2.635 178.807 176.094 0.130 0.000 1.051 384 V CA 2.049 64.315 62.300 -0.056 0.000 1.018 384 V CB -1.018 30.621 31.823 -0.306 0.000 0.641 384 V HN 0.423 nan 8.190 nan 0.000 0.445 385 A N 0.069 122.976 122.820 0.145 0.000 1.917 385 A HA -0.327 3.993 4.320 0.000 0.000 0.219 385 A C 2.259 179.923 177.584 0.133 0.000 1.182 385 A CA 2.425 54.547 52.037 0.142 0.000 0.633 385 A CB -0.650 18.454 19.000 0.174 0.000 0.819 385 A HN 0.455 nan 8.150 nan 0.000 0.448 386 R N -0.176 120.395 120.500 0.118 0.000 2.249 386 R HA -0.061 4.279 4.340 0.000 0.000 0.230 386 R C 0.809 177.144 176.300 0.058 0.000 1.121 386 R CA 1.083 57.160 56.100 -0.040 0.000 0.997 386 R CB -0.207 29.902 30.300 -0.317 0.000 0.867 386 R HN 0.376 nan 8.270 nan 0.000 0.465 387 R N -0.223 120.391 120.500 0.190 0.000 2.831 387 R HA 0.067 4.408 4.340 0.000 0.000 0.337 387 R C -0.845 175.570 176.300 0.193 0.000 1.200 387 R CA -0.381 55.838 56.100 0.199 0.000 1.088 387 R CB -0.276 30.227 30.300 0.339 0.000 1.397 387 R HN 0.171 nan 8.270 nan 0.000 0.581 388 Y N 1.076 121.403 120.300 0.044 0.000 2.336 388 Y HA 0.207 4.757 4.550 0.000 0.000 0.335 388 Y C -0.418 175.412 175.900 -0.116 0.000 1.046 388 Y CA -1.071 57.009 58.100 -0.033 0.000 1.198 388 Y CB 0.833 39.251 38.460 -0.070 0.000 1.182 388 Y HN 0.027 nan 8.280 nan 0.000 0.502 389 D N 4.772 124.736 120.400 -0.727 0.000 2.317 389 D HA 0.399 5.039 4.640 0.000 0.000 0.234 389 D C 0.612 176.267 176.300 -1.076 0.000 1.112 389 D CA 0.328 53.935 54.000 -0.655 0.000 0.840 389 D CB 1.585 42.177 40.800 -0.347 0.000 1.078 389 D HN 0.766 nan 8.370 nan 0.000 0.486 390 A N 3.984 126.284 122.820 -0.866 0.000 1.877 390 A HA -0.040 4.280 4.320 0.000 0.000 0.216 390 A C 2.155 179.532 177.584 -0.345 0.000 1.186 390 A CA 1.742 53.384 52.037 -0.659 0.000 0.620 390 A CB -0.917 17.814 19.000 -0.448 0.000 0.822 390 A HN 0.676 nan 8.150 nan 0.000 0.443 391 A N -0.358 122.317 122.820 -0.242 0.000 1.892 391 A HA -0.148 4.172 4.320 0.000 0.000 0.218 391 A C 2.279 179.778 177.584 -0.141 0.000 1.188 391 A CA 2.638 54.590 52.037 -0.141 0.000 0.631 391 A CB -1.264 17.674 19.000 -0.102 0.000 0.822 391 A HN 0.872 nan 8.150 nan 0.000 0.447 392 T N -3.649 110.791 114.554 -0.191 0.000 3.086 392 T HA 0.265 4.615 4.350 0.000 0.000 0.250 392 T C 0.345 174.941 174.700 -0.173 0.000 1.074 392 T CA 0.739 62.749 62.100 -0.149 0.000 0.988 392 T CB -0.280 68.512 68.868 -0.127 0.000 0.988 392 T HN 0.486 nan 8.240 nan 0.000 0.530 393 D N 1.675 121.910 120.400 -0.276 0.000 2.810 393 D HA -0.175 4.465 4.640 0.000 0.000 0.224 393 D C 0.062 176.296 176.300 -0.110 0.000 1.222 393 D CA 1.043 54.915 54.000 -0.214 0.000 0.698 393 D CB -1.205 39.592 40.800 -0.006 0.000 0.961 393 D HN 0.819 nan 8.370 nan 0.000 0.403 394 S N -1.965 113.569 115.700 -0.276 0.000 2.703 394 S HA 0.601 5.071 4.470 0.000 0.000 0.273 394 S C -0.742 173.821 174.600 -0.062 0.000 1.178 394 S CA -0.742 57.423 58.200 -0.058 0.000 0.838 394 S CB 1.403 64.579 63.200 -0.040 0.000 1.178 394 S HN 0.300 nan 8.310 nan 0.000 0.494 395 V N 1.992 121.937 119.914 0.052 0.000 2.334 395 V HA 0.377 4.497 4.120 0.000 0.000 0.267 395 V C -0.421 175.746 176.094 0.122 0.000 1.040 395 V CA -0.445 61.922 62.300 0.111 0.000 0.866 395 V CB 0.485 32.392 31.823 0.140 0.000 1.019 395 V HN 0.688 nan 8.190 nan 0.000 0.468 396 L N 5.611 126.889 121.223 0.092 0.000 2.512 396 L HA 0.340 4.680 4.340 0.000 0.000 0.247 396 L C 0.236 177.201 176.870 0.159 0.000 1.204 396 L CA -0.079 54.812 54.840 0.085 0.000 1.153 396 L CB -0.241 41.819 42.059 0.002 0.000 1.415 396 L HN 0.552 nan 8.230 nan 0.000 0.406 397 F N 2.605 122.590 119.950 0.058 0.000 2.833 397 F HA 0.318 4.845 4.527 0.000 0.000 0.327 397 F C 1.410 177.225 175.800 0.025 0.000 1.184 397 F CA -0.184 57.864 58.000 0.079 0.000 1.328 397 F CB -0.249 38.862 39.000 0.184 0.000 1.440 397 F HN 0.579 nan 8.300 nan 0.000 0.569 398 A N 1.398 124.198 122.820 -0.033 0.000 2.816 398 A HA -0.371 3.949 4.320 0.000 0.000 0.270 398 A C 0.934 178.519 177.584 0.001 0.000 1.413 398 A CA 1.016 53.017 52.037 -0.060 0.000 0.866 398 A CB -2.837 16.078 19.000 -0.142 0.000 1.032 398 A HN 0.795 nan 8.150 nan 0.000 0.642 399 N N -0.633 118.107 118.700 0.066 0.000 2.843 399 N HA -0.234 4.506 4.740 0.000 0.000 0.303 399 N C 0.385 175.912 175.510 0.028 0.000 1.092 399 N CA 0.808 53.901 53.050 0.071 0.000 0.802 399 N CB -0.845 37.674 38.487 0.052 0.000 0.984 399 N HN 0.839 nan 8.380 nan 0.000 0.595 400 N N 1.614 120.319 118.700 0.008 0.000 2.501 400 N HA -0.133 4.607 4.740 0.000 0.000 0.195 400 N C 0.485 175.979 175.510 -0.026 0.000 1.213 400 N CA -0.009 53.022 53.050 -0.033 0.000 0.864 400 N CB 0.116 38.552 38.487 -0.084 0.000 0.999 400 N HN 0.452 nan 8.380 nan 0.000 0.454 401 Q N -1.678 118.128 119.800 0.010 0.000 2.439 401 Q HA -0.262 4.078 4.340 0.000 0.000 0.247 401 Q C 0.154 176.180 176.000 0.043 0.000 0.899 401 Q CA 0.859 56.683 55.803 0.035 0.000 1.201 401 Q CB -1.482 27.271 28.738 0.024 0.000 1.608 401 Q HN 0.658 nan 8.270 nan 0.000 0.563 402 A N -0.761 122.055 122.820 -0.006 0.000 1.942 402 A HA 0.109 4.430 4.320 0.000 0.000 0.209 402 A C 0.854 178.602 177.584 0.274 0.000 1.214 402 A CA 0.566 52.596 52.037 -0.012 0.000 0.686 402 A CB 0.002 18.839 19.000 -0.270 0.000 0.871 402 A HN 0.447 nan 8.150 nan 0.000 0.460 403 Y N 2.030 122.441 120.300 0.185 0.000 2.897 403 Y HA 0.250 4.801 4.550 0.000 0.000 0.372 403 Y C 0.539 176.483 175.900 0.074 0.000 1.034 403 Y CA -0.288 57.904 58.100 0.154 0.000 1.627 403 Y CB -0.007 38.428 38.460 -0.040 0.000 1.474 403 Y HN 0.299 nan 8.280 nan 0.000 0.517 404 T N -4.072 110.651 114.554 0.281 0.000 2.912 404 T HA 0.364 4.714 4.350 0.000 0.000 0.288 404 T C 0.968 175.767 174.700 0.164 0.000 1.030 404 T CA -0.983 61.214 62.100 0.161 0.000 1.020 404 T CB 2.118 71.062 68.868 0.127 0.000 1.056 404 T HN 0.315 nan 8.240 nan 0.000 0.480 405 R N 0.634 121.188 120.500 0.090 0.000 2.113 405 R HA -0.177 4.163 4.340 0.000 0.000 0.244 405 R C 1.614 177.999 176.300 0.141 0.000 1.142 405 R CA 2.160 58.315 56.100 0.091 0.000 0.953 405 R CB -0.532 29.802 30.300 0.057 0.000 0.860 405 R HN 0.695 nan 8.270 nan 0.000 0.438 406 D N 0.151 120.622 120.400 0.119 0.000 2.088 406 D HA -0.172 4.468 4.640 0.000 0.000 0.191 406 D C 1.585 177.965 176.300 0.133 0.000 0.992 406 D CA 1.367 55.432 54.000 0.108 0.000 0.831 406 D CB -0.609 40.239 40.800 0.080 0.000 0.973 406 D HN 0.090 nan 8.370 nan 0.000 0.447 407 N N -0.928 117.862 118.700 0.149 0.000 2.094 407 N HA -0.216 4.524 4.740 0.000 0.000 0.191 407 N C 1.682 177.273 175.510 0.134 0.000 1.023 407 N CA 1.127 54.255 53.050 0.131 0.000 0.857 407 N CB -0.363 38.204 38.487 0.133 0.000 1.013 407 N HN 0.196 nan 8.380 nan 0.000 0.426 408 Y N 0.330 120.681 120.300 0.086 0.000 2.483 408 Y HA -0.007 4.544 4.550 0.000 0.000 0.291 408 Y C 2.217 178.162 175.900 0.076 0.000 1.143 408 Y CA 0.954 59.103 58.100 0.081 0.000 1.289 408 Y CB 0.101 38.590 38.460 0.048 0.000 0.983 408 Y HN 0.110 nan 8.280 nan 0.000 0.556 409 R N -0.539 120.073 120.500 0.187 0.000 2.075 409 R HA -0.033 4.307 4.340 0.000 0.000 0.220 409 R C 2.038 178.394 176.300 0.093 0.000 1.118 409 R CA 0.703 56.883 56.100 0.133 0.000 0.986 409 R CB -0.058 30.309 30.300 0.111 0.000 0.884 409 R HN -0.009 nan 8.270 nan 0.000 0.439 410 K N 0.716 121.165 120.400 0.082 0.000 2.280 410 K HA -0.045 4.276 4.320 0.000 0.000 0.202 410 K C 1.601 178.234 176.600 0.055 0.000 1.047 410 K CA 1.204 57.527 56.287 0.061 0.000 0.942 410 K CB -0.050 32.484 32.500 0.057 0.000 0.739 410 K HN 0.166 nan 8.250 nan 0.000 0.457 411 A N -0.125 122.727 122.820 0.053 0.000 2.275 411 A HA 0.370 4.690 4.320 0.000 0.000 0.212 411 A C 1.561 179.164 177.584 0.033 0.000 1.201 411 A CA 1.067 53.134 52.037 0.050 0.000 0.843 411 A CB -0.072 18.938 19.000 0.016 0.000 0.873 411 A HN 0.352 nan 8.150 nan 0.000 0.492 412 G N 0.504 109.340 108.800 0.059 0.000 3.206 412 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 412 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 412 G C 0.810 175.813 174.900 0.172 0.000 1.350 412 G CA 0.166 45.316 45.100 0.083 0.000 0.836 412 G HN 1.077 nan 8.290 nan 0.000 0.548 413 M N 1.138 120.831 119.600 0.155 0.000 3.447 413 M HA 0.678 5.158 4.480 0.000 0.000 0.217 413 M C 1.230 177.622 176.300 0.153 0.000 1.597 413 M CA 0.960 56.358 55.300 0.163 0.000 1.695 413 M CB 0.275 32.899 32.600 0.041 0.000 1.196 413 M HN 0.709 nan 8.290 nan 0.000 0.538 414 A N 1.706 124.664 122.820 0.230 0.000 2.085 414 A HA 0.078 4.398 4.320 0.000 0.000 0.208 414 A C 1.691 179.351 177.584 0.126 0.000 1.191 414 A CA 0.043 52.193 52.037 0.187 0.000 0.799 414 A CB -0.501 18.607 19.000 0.179 0.000 0.877 414 A HN 0.891 nan 8.150 nan 0.000 0.473 415 Y N -1.033 119.311 120.300 0.074 0.000 2.151 415 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 415 Y C 1.858 177.778 175.900 0.033 0.000 1.166 415 Y CA 1.169 59.293 58.100 0.041 0.000 1.163 415 Y CB -1.403 37.072 38.460 0.026 0.000 0.974 415 Y HN -0.033 nan 8.280 nan 0.000 0.511 416 V N 1.432 121.002 119.914 -0.574 0.000 2.688 416 V HA -0.291 3.829 4.120 0.000 0.000 0.256 416 V C 2.412 178.376 176.094 -0.217 0.000 1.084 416 V CA 1.757 63.808 62.300 -0.416 0.000 1.103 416 V CB -0.794 30.723 31.823 -0.511 0.000 0.688 416 V HN 0.551 nan 8.190 nan 0.000 0.480 417 I N -0.613 119.855 120.570 -0.170 0.000 2.118 417 I HA -0.251 3.920 4.170 0.000 0.000 0.241 417 I C 2.619 178.685 176.117 -0.086 0.000 1.070 417 I CA 1.586 62.788 61.300 -0.164 0.000 1.327 417 I CB -0.516 37.428 38.000 -0.092 0.000 1.034 417 I HN 0.288 nan 8.210 nan 0.000 0.405 418 E N 0.842 121.023 120.200 -0.031 0.000 2.058 418 E HA -0.242 4.108 4.350 0.000 0.000 0.194 418 E C 1.845 178.456 176.600 0.019 0.000 0.997 418 E CA 1.486 57.888 56.400 0.003 0.000 0.801 418 E CB -0.484 29.224 29.700 0.013 0.000 0.746 418 E HN 0.470 nan 8.360 nan 0.000 0.450 419 D N 0.444 120.843 120.400 -0.001 0.000 2.149 419 D HA -0.156 4.485 4.640 0.000 0.000 0.198 419 D C 2.103 178.428 176.300 0.042 0.000 0.990 419 D CA 0.534 54.547 54.000 0.023 0.000 0.839 419 D CB -0.278 40.511 40.800 -0.019 0.000 0.948 419 D HN 0.092 nan 8.370 nan 0.000 0.460 420 L N 0.527 121.729 121.223 -0.034 0.000 2.005 420 L HA -0.100 4.240 4.340 0.000 0.000 0.207 420 L C 2.244 179.133 176.870 0.032 0.000 1.072 420 L CA 1.368 56.185 54.840 -0.039 0.000 0.744 420 L CB -0.559 41.402 42.059 -0.164 0.000 0.895 420 L HN -0.001 nan 8.230 nan 0.000 0.433 421 L N -1.079 120.148 121.223 0.007 0.000 2.042 421 L HA -0.272 4.068 4.340 0.000 0.000 0.210 421 L C 2.661 179.517 176.870 -0.023 0.000 1.076 421 L CA 1.569 56.412 54.840 0.006 0.000 0.749 421 L CB -0.877 41.206 42.059 0.040 0.000 0.893 421 L HN 0.464 nan 8.230 nan 0.000 0.432 422 H N -0.283 118.765 119.070 -0.036 0.000 2.353 422 H HA -0.300 4.256 4.556 0.000 0.000 0.298 422 H C 1.953 177.256 175.328 -0.042 0.000 1.103 422 H CA 2.114 58.139 56.048 -0.038 0.000 1.293 422 H CB -0.294 29.469 29.762 0.002 0.000 1.372 422 H HN 0.275 nan 8.280 nan 0.000 0.501 423 F N 0.186 120.022 119.950 -0.190 0.000 2.134 423 F HA -0.182 4.345 4.527 0.000 0.000 0.299 423 F C 2.415 178.062 175.800 -0.254 0.000 1.097 423 F CA 1.381 59.247 58.000 -0.224 0.000 1.264 423 F CB -0.949 37.979 39.000 -0.119 0.000 1.001 423 F HN 0.313 nan 8.300 nan 0.000 0.479 424 C N 0.649 119.783 119.300 -0.277 0.000 2.432 424 C HA -0.153 4.307 4.460 0.000 0.000 0.277 424 C C 2.845 177.365 174.990 -0.782 0.000 1.249 424 C CA 1.150 59.886 59.018 -0.471 0.000 1.725 424 C CB -1.246 26.274 27.740 -0.366 0.000 2.028 424 C HN 0.435 nan 8.230 nan 0.000 0.477 425 R N -0.422 119.622 120.500 -0.760 0.000 2.073 425 R HA -0.158 4.182 4.340 0.000 0.000 0.234 425 R C 2.201 178.260 176.300 -0.402 0.000 1.134 425 R CA 1.932 57.648 56.100 -0.640 0.000 0.952 425 R CB -0.668 29.418 30.300 -0.356 0.000 0.850 425 R HN 0.540 nan 8.270 nan 0.000 0.433 426 C N 0.352 119.365 119.300 -0.478 0.000 2.429 426 C HA -0.093 4.367 4.460 0.000 0.000 0.277 426 C C 2.670 177.428 174.990 -0.388 0.000 1.262 426 C CA 0.637 59.406 59.018 -0.415 0.000 1.733 426 C CB -0.623 26.823 27.740 -0.490 0.000 2.010 426 C HN 0.521 nan 8.230 nan 0.000 0.483 427 M N -0.851 118.412 119.600 -0.562 0.000 2.132 427 M HA -0.148 4.332 4.480 0.000 0.000 0.263 427 M C 2.167 178.329 176.300 -0.230 0.000 1.065 427 M CA 1.727 56.751 55.300 -0.461 0.000 1.122 427 M CB -0.474 31.738 32.600 -0.647 0.000 1.365 427 M HN 0.528 nan 8.290 nan 0.000 0.411 428 Y N 0.828 120.939 120.300 -0.316 0.000 2.151 428 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 428 Y C 2.576 178.412 175.900 -0.106 0.000 1.166 428 Y CA 2.233 60.237 58.100 -0.160 0.000 1.163 428 Y CB -0.626 37.756 38.460 -0.130 0.000 0.974 428 Y HN 0.473 nan 8.280 nan 0.000 0.511 429 S N -0.465 115.179 115.700 -0.093 0.000 2.469 429 S HA -0.222 4.248 4.470 0.000 0.000 0.238 429 S C 1.818 176.318 174.600 -0.166 0.000 0.998 429 S CA 1.385 59.512 58.200 -0.123 0.000 0.957 429 S CB -0.682 62.486 63.200 -0.053 0.000 0.764 429 S HN 0.594 nan 8.310 nan 0.000 0.514 430 M N 0.333 119.828 119.600 -0.175 0.000 2.394 430 M HA 0.180 4.660 4.480 0.000 0.000 0.264 430 M C 0.014 176.226 176.300 -0.147 0.000 1.073 430 M CA 0.502 55.715 55.300 -0.144 0.000 1.111 430 M CB -0.485 32.036 32.600 -0.132 0.000 1.401 430 M HN 0.205 nan 8.290 nan 0.000 0.448 431 M N 0.583 120.063 119.600 -0.200 0.000 2.691 431 M HA -0.142 4.338 4.480 0.000 0.000 0.185 431 M C -0.839 175.438 176.300 -0.038 0.000 0.998 431 M CA 1.054 56.256 55.300 -0.163 0.000 0.632 431 M CB -2.131 30.394 32.600 -0.126 0.000 1.219 431 M HN 0.330 nan 8.290 nan 0.000 0.829 432 M N 0.255 119.853 119.600 -0.004 0.000 2.235 432 M HA 0.218 4.698 4.480 0.000 0.000 0.351 432 M C 0.956 177.409 176.300 0.256 0.000 1.178 432 M CA -0.146 55.258 55.300 0.173 0.000 1.143 432 M CB 0.812 33.507 32.600 0.159 0.000 1.530 432 M HN 0.156 nan 8.290 nan 0.000 0.461 433 D N 1.338 122.013 120.400 0.458 0.000 2.369 433 D HA 0.039 4.679 4.640 0.000 0.000 0.241 433 D C 0.556 176.942 176.300 0.143 0.000 1.271 433 D CA 0.237 54.333 54.000 0.159 0.000 0.942 433 D CB 0.564 41.310 40.800 -0.089 0.000 1.129 433 D HN 0.550 nan 8.370 nan 0.000 0.476 434 N N -0.823 117.927 118.700 0.083 0.000 2.409 434 N HA -0.070 4.671 4.740 0.000 0.000 0.179 434 N C 1.639 177.216 175.510 0.112 0.000 1.032 434 N CA 0.175 53.302 53.050 0.129 0.000 0.898 434 N CB 0.238 38.777 38.487 0.088 0.000 0.971 434 N HN 0.070 nan 8.380 nan 0.000 0.441 435 V N 0.864 120.752 119.914 -0.044 0.000 2.323 435 V HA -0.208 3.912 4.120 0.000 0.000 0.244 435 V C 1.996 178.012 176.094 -0.130 0.000 1.041 435 V CA 1.501 63.659 62.300 -0.236 0.000 1.025 435 V CB -0.537 30.835 31.823 -0.751 0.000 0.656 435 V HN 0.399 nan 8.190 nan 0.000 0.451 436 H N -0.989 118.089 119.070 0.014 0.000 2.265 436 H HA -0.236 4.320 4.556 0.000 0.000 0.295 436 H C 2.207 177.617 175.328 0.136 0.000 1.084 436 H CA 2.484 58.595 56.048 0.105 0.000 1.261 436 H CB -0.760 29.097 29.762 0.159 0.000 1.360 436 H HN 0.522 nan 8.280 nan 0.000 0.487 437 Y N 1.208 121.614 120.300 0.177 0.000 2.151 437 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 437 Y C 2.630 178.578 175.900 0.080 0.000 1.166 437 Y CA 1.558 59.722 58.100 0.105 0.000 1.163 437 Y CB -0.458 38.047 38.460 0.076 0.000 0.974 437 Y HN 0.196 nan 8.280 nan 0.000 0.511 438 A N -0.034 122.834 122.820 0.081 0.000 1.872 438 A HA -0.107 4.213 4.320 0.000 0.000 0.214 438 A C 2.309 179.946 177.584 0.088 0.000 1.187 438 A CA 1.587 53.650 52.037 0.042 0.000 0.614 438 A CB -1.082 18.018 19.000 0.167 0.000 0.826 438 A HN 0.513 nan 8.150 nan 0.000 0.442 439 L N -0.825 120.463 121.223 0.109 0.000 2.042 439 L HA -0.191 4.149 4.340 0.000 0.000 0.210 439 L C 2.585 179.522 176.870 0.112 0.000 1.076 439 L CA 1.289 56.223 54.840 0.157 0.000 0.749 439 L CB -0.574 41.577 42.059 0.153 0.000 0.893 439 L HN 0.505 nan 8.230 nan 0.000 0.432 440 L N -0.497 120.768 121.223 0.070 0.000 2.017 440 L HA -0.196 4.145 4.340 0.000 0.000 0.208 440 L C 2.431 179.274 176.870 -0.045 0.000 1.073 440 L CA 2.143 57.002 54.840 0.032 0.000 0.745 440 L CB -0.885 41.191 42.059 0.028 0.000 0.894 440 L HN 0.104 nan 8.230 nan 0.000 0.432 441 T N 0.095 114.555 114.554 -0.156 0.000 2.720 441 T HA -0.187 4.163 4.350 0.000 0.000 0.268 441 T C 1.891 176.578 174.700 -0.023 0.000 1.037 441 T CA 1.443 63.445 62.100 -0.164 0.000 1.144 441 T CB -0.562 68.096 68.868 -0.350 0.000 0.864 441 T HN 0.584 nan 8.240 nan 0.000 0.444 442 A N 1.392 124.222 122.820 0.017 0.000 1.845 442 A HA -0.036 4.284 4.320 0.000 0.000 0.215 442 A C 2.273 179.799 177.584 -0.098 0.000 1.195 442 A CA 1.349 53.302 52.037 -0.141 0.000 0.616 442 A CB -0.883 17.830 19.000 -0.479 0.000 0.832 442 A HN 0.513 nan 8.150 nan 0.000 0.443 443 I N -0.212 120.354 120.570 -0.008 0.000 2.248 443 I HA -0.274 3.896 4.170 0.000 0.000 0.248 443 I C 2.356 178.515 176.117 0.070 0.000 1.107 443 I CA 1.341 62.699 61.300 0.097 0.000 1.373 443 I CB -0.451 37.625 38.000 0.127 0.000 1.055 443 I HN 0.173 nan 8.210 nan 0.000 0.418 444 V N 1.221 121.143 119.914 0.013 0.000 2.261 444 V HA -0.286 3.834 4.120 0.000 0.000 0.246 444 V C 2.320 178.396 176.094 -0.030 0.000 1.047 444 V CA 2.009 64.306 62.300 -0.006 0.000 1.015 444 V CB -0.405 31.400 31.823 -0.029 0.000 0.642 444 V HN 0.325 nan 8.190 nan 0.000 0.446 445 I N -0.927 119.585 120.570 -0.097 0.000 2.315 445 I HA -0.260 3.910 4.170 0.000 0.000 0.251 445 I C 1.561 177.516 176.117 -0.269 0.000 1.125 445 I CA 1.863 63.035 61.300 -0.214 0.000 1.392 445 I CB -0.275 37.509 38.000 -0.360 0.000 1.065 445 I HN 0.246 nan 8.210 nan 0.000 0.424 446 F N 0.615 120.569 119.950 0.007 0.000 2.713 446 F HA 0.181 4.708 4.527 0.000 0.000 0.294 446 F C 1.118 176.937 175.800 0.032 0.000 1.152 446 F CA -0.441 57.577 58.000 0.030 0.000 1.385 446 F CB -0.071 38.955 39.000 0.044 0.000 0.981 446 F HN -0.147 nan 8.300 nan 0.000 0.514 447 S N -0.096 115.685 115.700 0.135 0.000 2.617 447 S HA -0.018 4.452 4.470 0.000 0.000 0.269 447 S C -0.029 174.617 174.600 0.076 0.000 1.292 447 S CA -0.748 57.508 58.200 0.094 0.000 1.010 447 S CB 0.724 63.953 63.200 0.047 0.000 0.944 447 S HN 0.236 nan 8.310 nan 0.000 0.536 448 D N 1.974 122.410 120.400 0.060 0.000 2.342 448 D HA 0.008 4.648 4.640 0.000 0.000 0.260 448 D C -0.376 175.939 176.300 0.026 0.000 1.278 448 D CA 0.015 54.042 54.000 0.044 0.000 0.910 448 D CB 0.296 41.117 40.800 0.035 0.000 1.079 448 D HN 0.220 nan 8.370 nan 0.000 0.496 449 R N 4.120 124.633 120.500 0.023 0.000 2.604 449 R HA 0.454 4.794 4.340 0.000 0.000 0.287 449 R C -2.286 174.019 176.300 0.007 0.000 0.970 449 R CA -2.096 54.010 56.100 0.011 0.000 0.946 449 R CB 0.607 30.912 30.300 0.008 0.000 1.127 449 R HN 0.335 nan 8.270 nan 0.000 0.473 450 P HA 0.092 nan 4.420 nan 0.000 0.268 450 P C 0.482 177.783 177.300 0.002 0.000 1.205 450 P CA 0.592 63.693 63.100 0.001 0.000 0.771 450 P CB 0.500 32.199 31.700 -0.002 0.000 0.858 451 G N 1.525 110.326 108.800 0.001 0.000 2.137 451 G HA2 -0.218 3.742 3.960 0.000 0.000 0.237 451 G HA3 -0.218 3.742 3.960 0.000 0.000 0.237 451 G C -0.216 174.683 174.900 -0.001 0.000 1.002 451 G CA -0.544 44.556 45.100 0.000 0.000 0.702 451 G HN 0.452 nan 8.290 nan 0.000 0.515 452 L N 0.428 121.652 121.223 0.001 0.000 2.281 452 L HA 0.336 4.676 4.340 0.000 0.000 0.285 452 L C 1.654 178.523 176.870 -0.002 0.000 1.074 452 L CA -0.540 54.300 54.840 -0.001 0.000 0.817 452 L CB 0.927 42.991 42.059 0.007 0.000 1.168 452 L HN 0.286 nan 8.230 nan 0.000 0.434 453 E N 1.880 122.075 120.200 -0.007 0.000 2.153 453 E HA -0.162 4.188 4.350 0.000 0.000 0.194 453 E C 0.009 176.605 176.600 -0.006 0.000 0.988 453 E CA 1.057 57.452 56.400 -0.008 0.000 0.811 453 E CB 0.142 29.835 29.700 -0.012 0.000 0.746 453 E HN 0.586 nan 8.360 nan 0.000 0.466 454 Q N -0.410 119.386 119.800 -0.006 0.000 3.122 454 Q HA 0.151 4.491 4.340 0.000 0.000 0.282 454 Q C -2.243 173.761 176.000 0.006 0.000 0.947 454 Q CA -1.386 54.415 55.803 -0.003 0.000 0.812 454 Q CB 1.511 30.244 28.738 -0.010 0.000 1.333 454 Q HN 0.048 nan 8.270 nan 0.000 0.430 455 P HA -0.225 nan 4.420 nan 0.000 0.216 455 P C 1.425 178.739 177.300 0.022 0.000 1.150 455 P CA 1.508 64.620 63.100 0.020 0.000 0.837 455 P CB 0.279 31.989 31.700 0.017 0.000 0.786 456 S N -0.560 115.148 115.700 0.013 0.000 2.370 456 S HA -0.188 4.282 4.470 0.000 0.000 0.226 456 S C 1.871 176.475 174.600 0.007 0.000 1.033 456 S CA 1.184 59.390 58.200 0.011 0.000 1.011 456 S CB -1.615 61.588 63.200 0.005 0.000 0.852 456 S HN 0.019 nan 8.310 nan 0.000 0.457 457 L N 2.180 123.404 121.223 0.002 0.000 1.988 457 L HA 0.026 4.366 4.340 0.000 0.000 0.207 457 L C 2.512 179.380 176.870 -0.003 0.000 1.071 457 L CA 1.524 56.359 54.840 -0.008 0.000 0.744 457 L CB -0.930 41.121 42.059 -0.013 0.000 0.893 457 L HN 0.203 nan 8.230 nan 0.000 0.433 458 V N 0.140 120.071 119.914 0.029 0.000 2.278 458 V HA -0.395 3.725 4.120 0.000 0.000 0.251 458 V C 2.614 178.744 176.094 0.061 0.000 1.062 458 V CA 2.257 64.606 62.300 0.082 0.000 1.038 458 V CB -0.912 30.992 31.823 0.136 0.000 0.646 458 V HN 0.656 nan 8.190 nan 0.000 0.447 459 E N -0.341 119.892 120.200 0.055 0.000 2.130 459 E HA -0.257 4.094 4.350 0.000 0.000 0.196 459 E C 2.217 178.840 176.600 0.038 0.000 0.998 459 E CA 1.409 57.843 56.400 0.056 0.000 0.806 459 E CB -0.017 29.710 29.700 0.045 0.000 0.738 459 E HN 0.652 nan 8.360 nan 0.000 0.459 460 E N 0.330 120.534 120.200 0.007 0.000 2.007 460 E HA -0.209 4.141 4.350 0.000 0.000 0.194 460 E C 2.251 178.833 176.600 -0.029 0.000 0.999 460 E CA 1.222 57.616 56.400 -0.010 0.000 0.811 460 E CB -0.365 29.314 29.700 -0.036 0.000 0.762 460 E HN 0.340 nan 8.360 nan 0.000 0.450 461 I N 1.671 122.171 120.570 -0.118 0.000 2.151 461 I HA -0.319 3.851 4.170 0.000 0.000 0.243 461 I C 2.791 178.840 176.117 -0.114 0.000 1.080 461 I CA 1.460 62.601 61.300 -0.265 0.000 1.339 461 I CB -0.489 37.068 38.000 -0.738 0.000 1.039 461 I HN 0.138 nan 8.210 nan 0.000 0.409 462 Q N 0.634 120.414 119.800 -0.034 0.000 2.084 462 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 462 Q C 2.488 178.620 176.000 0.220 0.000 0.978 462 Q CA 1.589 57.501 55.803 0.181 0.000 0.844 462 Q CB -0.121 28.738 28.738 0.202 0.000 0.898 462 Q HN 0.411 nan 8.270 nan 0.000 0.426 463 R N -0.750 119.839 120.500 0.149 0.000 2.152 463 R HA -0.196 4.144 4.340 0.000 0.000 0.232 463 R C 1.989 178.386 176.300 0.161 0.000 1.117 463 R CA 1.234 57.423 56.100 0.149 0.000 0.981 463 R CB -0.212 30.155 30.300 0.112 0.000 0.870 463 R HN 0.328 nan 8.270 nan 0.000 0.451 464 Y N -0.100 120.199 120.300 -0.002 0.000 2.200 464 Y HA -0.200 4.351 4.550 0.000 0.000 0.290 464 Y C 1.328 177.162 175.900 -0.111 0.000 1.137 464 Y CA 1.369 59.405 58.100 -0.107 0.000 1.163 464 Y CB -0.389 37.921 38.460 -0.250 0.000 0.988 464 Y HN 0.053 nan 8.280 nan 0.000 0.518 465 Y N -0.833 119.458 120.300 -0.016 0.000 2.220 465 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 465 Y C 2.435 178.344 175.900 0.014 0.000 1.129 465 Y CA 1.366 59.451 58.100 -0.024 0.000 1.161 465 Y CB -0.663 37.859 38.460 0.103 0.000 0.997 465 Y HN 0.039 nan 8.280 nan 0.000 0.522 466 L N -0.202 121.167 121.223 0.242 0.000 1.989 466 L HA -0.304 4.036 4.340 0.000 0.000 0.211 466 L C 2.185 179.166 176.870 0.184 0.000 1.071 466 L CA 1.899 56.903 54.840 0.273 0.000 0.749 466 L CB -0.558 41.659 42.059 0.263 0.000 0.890 466 L HN 0.237 nan 8.230 nan 0.000 0.431 467 N N -1.127 117.605 118.700 0.052 0.000 2.244 467 N HA -0.153 4.587 4.740 0.000 0.000 0.183 467 N C 1.646 177.071 175.510 -0.143 0.000 1.016 467 N CA 1.548 54.571 53.050 -0.046 0.000 0.866 467 N CB 0.054 38.514 38.487 -0.044 0.000 0.980 467 N HN 0.176 nan 8.380 nan 0.000 0.430 468 T N 0.717 115.144 114.554 -0.211 0.000 2.643 468 T HA -0.147 4.204 4.350 0.000 0.000 0.264 468 T C 1.765 176.427 174.700 -0.064 0.000 1.045 468 T CA 1.183 63.166 62.100 -0.196 0.000 1.155 468 T CB -0.536 68.175 68.868 -0.261 0.000 0.863 468 T HN 0.187 nan 8.240 nan 0.000 0.420 469 L N 1.737 122.961 121.223 0.003 0.000 2.051 469 L HA -0.126 4.214 4.340 0.000 0.000 0.214 469 L C 2.453 179.254 176.870 -0.116 0.000 1.076 469 L CA 1.936 56.820 54.840 0.074 0.000 0.758 469 L CB -0.688 41.516 42.059 0.243 0.000 0.890 469 L HN 0.140 nan 8.230 nan 0.000 0.433 470 R N -0.930 119.300 120.500 -0.449 0.000 2.070 470 R HA -0.137 4.203 4.340 0.000 0.000 0.233 470 R C 2.070 178.158 176.300 -0.353 0.000 1.137 470 R CA 2.197 57.785 56.100 -0.854 0.000 0.945 470 R CB -0.465 29.336 30.300 -0.831 0.000 0.845 470 R HN 0.365 nan 8.270 nan 0.000 0.430 471 V N 0.536 120.336 119.914 -0.189 0.000 2.407 471 V HA -0.251 3.869 4.120 0.000 0.000 0.248 471 V C 2.069 178.138 176.094 -0.042 0.000 1.055 471 V CA 1.894 64.135 62.300 -0.099 0.000 1.049 471 V CB -0.802 30.980 31.823 -0.068 0.000 0.662 471 V HN 0.424 nan 8.190 nan 0.000 0.455 472 Y N 0.656 120.889 120.300 -0.112 0.000 2.128 472 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 472 Y C 2.240 178.110 175.900 -0.050 0.000 1.154 472 Y CA 1.845 59.902 58.100 -0.072 0.000 1.149 472 Y CB -0.241 38.183 38.460 -0.060 0.000 0.976 472 Y HN 0.185 nan 8.280 nan 0.000 0.505 473 I N -0.405 120.168 120.570 0.006 0.000 2.179 473 I HA -0.340 3.831 4.170 0.000 0.000 0.242 473 I C 2.454 178.506 176.117 -0.107 0.000 1.088 473 I CA 1.311 62.597 61.300 -0.024 0.000 1.357 473 I CB -0.499 37.543 38.000 0.069 0.000 1.051 473 I HN 0.267 nan 8.210 nan 0.000 0.409 474 L N 0.486 121.640 121.223 -0.115 0.000 2.012 474 L HA -0.272 4.068 4.340 0.000 0.000 0.210 474 L C 2.388 179.196 176.870 -0.104 0.000 1.073 474 L CA 1.488 56.270 54.840 -0.096 0.000 0.748 474 L CB -0.648 41.356 42.059 -0.092 0.000 0.891 474 L HN 0.382 nan 8.230 nan 0.000 0.431 475 N N -0.451 118.168 118.700 -0.136 0.000 2.142 475 N HA -0.233 4.508 4.740 0.000 0.000 0.186 475 N C 1.785 177.188 175.510 -0.178 0.000 1.023 475 N CA 1.052 54.019 53.050 -0.139 0.000 0.852 475 N CB -0.137 38.266 38.487 -0.140 0.000 0.998 475 N HN 0.430 nan 8.380 nan 0.000 0.424 476 Q N 0.547 120.178 119.800 -0.282 0.000 2.364 476 Q HA -0.047 4.294 4.340 0.000 0.000 0.209 476 Q C 0.017 175.935 176.000 -0.138 0.000 0.977 476 Q CA 1.129 56.765 55.803 -0.278 0.000 0.885 476 Q CB 0.091 28.562 28.738 -0.444 0.000 0.941 476 Q HN 0.331 nan 8.270 nan 0.000 0.464 477 N N -1.171 117.467 118.700 -0.102 0.000 2.194 477 N HA 0.137 4.878 4.740 0.000 0.000 0.231 477 N C -1.061 174.422 175.510 -0.045 0.000 1.247 477 N CA 0.169 53.186 53.050 -0.056 0.000 0.884 477 N CB 1.446 39.913 38.487 -0.033 0.000 1.146 477 N HN -0.094 nan 8.380 nan 0.000 0.516 478 S N 0.824 116.491 115.700 -0.055 0.000 3.706 478 S HA -0.229 4.241 4.470 0.000 0.000 0.363 478 S C 0.846 175.426 174.600 -0.032 0.000 0.999 478 S CA 0.583 58.759 58.200 -0.041 0.000 1.143 478 S CB -1.705 61.476 63.200 -0.031 0.000 0.902 478 S HN 0.812 nan 8.310 nan 0.000 0.476 479 A N -1.021 121.777 122.820 -0.037 0.000 2.826 479 A HA -0.195 4.125 4.320 0.000 0.000 0.274 479 A C 0.948 178.523 177.584 -0.016 0.000 1.443 479 A CA 1.369 53.390 52.037 -0.027 0.000 0.833 479 A CB -2.172 16.815 19.000 -0.022 0.000 1.023 479 A HN 1.920 nan 8.150 nan 0.000 0.600 480 S N -0.556 115.134 115.700 -0.016 0.000 2.573 480 S HA 0.409 4.879 4.470 0.000 0.000 0.277 480 S C -0.413 174.189 174.600 0.002 0.000 1.346 480 S CA -0.414 57.782 58.200 -0.007 0.000 1.034 480 S CB 0.579 63.775 63.200 -0.007 0.000 0.879 480 S HN 0.278 nan 8.310 nan 0.000 0.528 481 P HA -0.018 nan 4.420 nan 0.000 0.217 481 P C 1.727 179.040 177.300 0.023 0.000 1.150 481 P CA 1.624 64.733 63.100 0.015 0.000 0.832 481 P CB -0.110 31.598 31.700 0.013 0.000 0.787 482 R N 0.109 120.620 120.500 0.018 0.000 2.316 482 R HA -0.113 4.228 4.340 0.000 0.000 0.232 482 R C 2.128 178.450 176.300 0.036 0.000 1.137 482 R CA 2.020 58.133 56.100 0.022 0.000 1.012 482 R CB -2.225 28.083 30.300 0.013 0.000 0.859 482 R HN 0.260 nan 8.270 nan 0.000 0.474 483 S N 0.589 116.311 115.700 0.035 0.000 2.359 483 S HA -0.126 4.344 4.470 0.000 0.000 0.224 483 S C 2.600 177.267 174.600 0.112 0.000 1.035 483 S CA 1.282 59.512 58.200 0.049 0.000 1.018 483 S CB -0.494 62.714 63.200 0.014 0.000 0.876 483 S HN 0.867 nan 8.310 nan 0.000 0.448 484 A N 1.002 123.890 122.820 0.113 0.000 1.978 484 A HA -0.058 4.262 4.320 0.000 0.000 0.220 484 A C 2.324 179.986 177.584 0.130 0.000 1.170 484 A CA 1.488 53.623 52.037 0.163 0.000 0.636 484 A CB -0.827 18.240 19.000 0.111 0.000 0.810 484 A HN 0.351 nan 8.150 nan 0.000 0.448 485 V N -0.087 119.876 119.914 0.080 0.000 2.270 485 V HA -0.252 3.868 4.120 0.000 0.000 0.245 485 V C 2.405 178.531 176.094 0.053 0.000 1.043 485 V CA 2.031 64.360 62.300 0.049 0.000 1.014 485 V CB -0.659 31.181 31.823 0.027 0.000 0.645 485 V HN 0.576 nan 8.190 nan 0.000 0.447 486 I N -0.850 119.759 120.570 0.065 0.000 2.127 486 I HA -0.279 3.891 4.170 0.000 0.000 0.241 486 I C 2.333 178.522 176.117 0.121 0.000 1.075 486 I CA 1.916 63.245 61.300 0.047 0.000 1.334 486 I CB -0.473 37.551 38.000 0.039 0.000 1.040 486 I HN 0.289 nan 8.210 nan 0.000 0.405 487 F N 1.789 121.739 119.950 0.000 0.000 2.126 487 F HA -0.163 4.364 4.527 0.000 0.000 0.299 487 F C 2.270 178.078 175.800 0.013 0.000 1.096 487 F CA 1.475 59.489 58.000 0.023 0.000 1.255 487 F CB -1.188 37.837 39.000 0.041 0.000 0.997 487 F HN 0.023 nan 8.300 nan 0.000 0.479 488 G N 0.093 108.910 108.800 0.029 0.000 2.433 488 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 488 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 488 G C 1.790 176.641 174.900 -0.081 0.000 1.186 488 G CA 0.897 45.940 45.100 -0.094 0.000 0.779 488 G HN 0.374 nan 8.290 nan 0.000 0.543 489 K N 0.053 120.432 120.400 -0.035 0.000 2.103 489 K HA 0.024 4.345 4.320 0.000 0.000 0.207 489 K C 2.399 178.975 176.600 -0.040 0.000 1.048 489 K CA 0.926 57.190 56.287 -0.038 0.000 0.930 489 K CB -0.239 32.238 32.500 -0.038 0.000 0.716 489 K HN 0.346 nan 8.250 nan 0.000 0.444 490 I N 1.166 121.717 120.570 -0.031 0.000 2.179 490 I HA -0.283 3.887 4.170 0.000 0.000 0.242 490 I C 2.096 178.196 176.117 -0.028 0.000 1.088 490 I CA 1.315 62.611 61.300 -0.007 0.000 1.357 490 I CB -0.328 37.708 38.000 0.060 0.000 1.051 490 I HN 0.117 nan 8.210 nan 0.000 0.409 491 L N 0.509 121.665 121.223 -0.111 0.000 2.265 491 L HA -0.104 4.236 4.340 0.000 0.000 0.215 491 L C 2.580 179.409 176.870 -0.067 0.000 1.117 491 L CA 1.060 55.824 54.840 -0.128 0.000 0.782 491 L CB -1.027 40.870 42.059 -0.270 0.000 0.914 491 L HN 0.320 nan 8.230 nan 0.000 0.441 492 G N 0.524 109.292 108.800 -0.052 0.000 2.422 492 G HA2 -0.187 3.774 3.960 0.000 0.000 0.218 492 G HA3 -0.187 3.774 3.960 0.000 0.000 0.218 492 G C 1.575 176.486 174.900 0.018 0.000 1.140 492 G CA 0.432 45.519 45.100 -0.021 0.000 0.775 492 G HN 0.323 nan 8.290 nan 0.000 0.545 493 I N 0.156 120.748 120.570 0.037 0.000 2.286 493 I HA -0.128 4.043 4.170 0.000 0.000 0.248 493 I C 2.432 178.605 176.117 0.092 0.000 1.115 493 I CA 0.231 61.597 61.300 0.110 0.000 1.392 493 I CB -0.193 37.879 38.000 0.120 0.000 1.065 493 I HN 0.050 nan 8.210 nan 0.000 0.418 494 L N 0.493 121.740 121.223 0.040 0.000 2.129 494 L HA -0.232 4.108 4.340 0.000 0.000 0.212 494 L C 2.552 179.423 176.870 0.001 0.000 1.087 494 L CA 2.051 56.900 54.840 0.015 0.000 0.757 494 L CB -1.438 40.621 42.059 0.000 0.000 0.896 494 L HN 0.277 nan 8.230 nan 0.000 0.434 495 T N -1.576 112.981 114.554 0.006 0.000 2.809 495 T HA -0.079 4.271 4.350 0.000 0.000 0.260 495 T C 1.685 176.381 174.700 -0.007 0.000 1.039 495 T CA 0.866 62.964 62.100 -0.004 0.000 1.141 495 T CB -0.036 68.832 68.868 -0.000 0.000 0.869 495 T HN 0.227 nan 8.240 nan 0.000 0.437 496 E N 1.095 121.313 120.200 0.031 0.000 2.153 496 E HA 0.029 4.379 4.350 0.000 0.000 0.194 496 E C 2.113 178.641 176.600 -0.120 0.000 0.988 496 E CA 0.418 56.833 56.400 0.026 0.000 0.811 496 E CB -0.493 29.323 29.700 0.193 0.000 0.746 496 E HN 0.452 nan 8.360 nan 0.000 0.466 497 I N 0.823 121.323 120.570 -0.115 0.000 2.361 497 I HA -0.265 3.905 4.170 0.000 0.000 0.251 497 I C 2.126 178.127 176.117 -0.192 0.000 1.133 497 I CA 0.871 62.034 61.300 -0.229 0.000 1.413 497 I CB 0.156 38.100 38.000 -0.092 0.000 1.073 497 I HN -0.017 nan 8.210 nan 0.000 0.424 498 R N -0.059 120.370 120.500 -0.119 0.000 2.075 498 R HA -0.096 4.244 4.340 0.000 0.000 0.232 498 R C 2.152 178.382 176.300 -0.117 0.000 1.126 498 R CA 1.738 57.777 56.100 -0.101 0.000 0.963 498 R CB -1.359 28.903 30.300 -0.063 0.000 0.858 498 R HN 0.324 nan 8.270 nan 0.000 0.435 499 T N 1.974 116.460 114.554 -0.114 0.000 2.788 499 T HA -0.064 4.286 4.350 0.000 0.000 0.268 499 T C 1.776 176.387 174.700 -0.149 0.000 1.044 499 T CA 0.760 62.795 62.100 -0.107 0.000 1.139 499 T CB -0.076 68.745 68.868 -0.077 0.000 0.867 499 T HN -0.040 nan 8.240 nan 0.000 0.454 500 L N 1.265 122.356 121.223 -0.220 0.000 2.046 500 L HA 0.106 4.446 4.340 0.000 0.000 0.208 500 L C 2.850 179.572 176.870 -0.247 0.000 1.077 500 L CA 1.584 56.263 54.840 -0.269 0.000 0.747 500 L CB -1.689 40.114 42.059 -0.426 0.000 0.896 500 L HN 0.340 nan 8.230 nan 0.000 0.432 501 G N -1.185 107.476 108.800 -0.232 0.000 2.440 501 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 501 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 501 G C 1.674 176.443 174.900 -0.219 0.000 1.154 501 G CA 1.094 46.054 45.100 -0.233 0.000 0.767 501 G HN 0.284 nan 8.290 nan 0.000 0.552 502 M N 0.510 120.012 119.600 -0.163 0.000 2.059 502 M HA -0.053 4.427 4.480 0.000 0.000 0.259 502 M C 2.702 178.922 176.300 -0.134 0.000 1.072 502 M CA 1.819 57.042 55.300 -0.129 0.000 1.117 502 M CB -0.586 31.958 32.600 -0.092 0.000 1.320 502 M HN 0.298 nan 8.290 nan 0.000 0.408 503 Q N -0.456 119.267 119.800 -0.128 0.000 2.217 503 Q HA -0.274 4.066 4.340 0.000 0.000 0.209 503 Q C 1.881 177.795 176.000 -0.143 0.000 0.988 503 Q CA 1.945 57.682 55.803 -0.109 0.000 0.878 503 Q CB -0.589 28.083 28.738 -0.110 0.000 0.909 503 Q HN 0.671 nan 8.270 nan 0.000 0.424 504 N N -0.098 118.466 118.700 -0.226 0.000 2.106 504 N HA -0.126 4.614 4.740 0.000 0.000 0.188 504 N C 1.607 176.939 175.510 -0.298 0.000 1.029 504 N CA 1.738 54.593 53.050 -0.324 0.000 0.848 504 N CB -0.129 38.049 38.487 -0.514 0.000 1.007 504 N HN 0.001 nan 8.380 nan 0.000 0.423 505 S N 0.484 116.025 115.700 -0.266 0.000 2.359 505 S HA -0.112 4.358 4.470 0.000 0.000 0.224 505 S C 1.615 176.160 174.600 -0.092 0.000 1.035 505 S CA 1.117 59.211 58.200 -0.177 0.000 1.018 505 S CB -0.564 62.556 63.200 -0.134 0.000 0.876 505 S HN 0.461 nan 8.310 nan 0.000 0.448 506 N N 1.214 119.870 118.700 -0.074 0.000 2.094 506 N HA -0.155 4.585 4.740 0.000 0.000 0.191 506 N C 1.735 177.244 175.510 -0.001 0.000 1.023 506 N CA 1.371 54.404 53.050 -0.028 0.000 0.857 506 N CB -0.423 38.055 38.487 -0.015 0.000 1.013 506 N HN 0.435 nan 8.380 nan 0.000 0.426 507 M N 0.651 120.247 119.600 -0.006 0.000 2.117 507 M HA -0.133 4.347 4.480 0.000 0.000 0.262 507 M C 2.169 178.495 176.300 0.043 0.000 1.065 507 M CA 1.470 56.793 55.300 0.039 0.000 1.114 507 M CB -0.104 32.511 32.600 0.025 0.000 1.361 507 M HN 0.123 nan 8.290 nan 0.000 0.408 508 C N 0.440 119.754 119.300 0.023 0.000 2.413 508 C HA -0.156 4.304 4.460 0.000 0.000 0.276 508 C C 2.528 177.550 174.990 0.054 0.000 1.236 508 C CA 1.021 60.082 59.018 0.072 0.000 1.735 508 C CB -1.138 26.649 27.740 0.079 0.000 2.031 508 C HN 0.652 nan 8.230 nan 0.000 0.474 509 I N 0.861 121.447 120.570 0.027 0.000 2.335 509 I HA -0.214 3.956 4.170 0.000 0.000 0.251 509 I C 2.470 178.597 176.117 0.018 0.000 1.129 509 I CA 1.402 62.714 61.300 0.020 0.000 1.402 509 I CB -0.468 37.536 38.000 0.006 0.000 1.069 509 I HN 0.326 nan 8.210 nan 0.000 0.424 510 S N 0.908 116.621 115.700 0.022 0.000 2.355 510 S HA -0.059 4.412 4.470 0.000 0.000 0.222 510 S C 1.983 176.586 174.600 0.004 0.000 1.031 510 S CA 1.063 59.272 58.200 0.014 0.000 0.993 510 S CB -0.293 62.927 63.200 0.033 0.000 0.859 510 S HN 0.346 nan 8.310 nan 0.000 0.453 511 L N 1.248 122.478 121.223 0.012 0.000 2.079 511 L HA -0.160 4.180 4.340 0.000 0.000 0.210 511 L C 2.607 179.478 176.870 0.001 0.000 1.081 511 L CA 1.054 55.888 54.840 -0.011 0.000 0.752 511 L CB -0.601 41.470 42.059 0.022 0.000 0.896 511 L HN 0.196 nan 8.230 nan 0.000 0.433 512 K N 0.972 121.384 120.400 0.020 0.000 2.009 512 K HA -0.151 4.169 4.320 0.000 0.000 0.210 512 K C 1.715 178.318 176.600 0.006 0.000 1.049 512 K CA 1.540 57.838 56.287 0.019 0.000 0.929 512 K CB -0.504 32.011 32.500 0.024 0.000 0.714 512 K HN 0.326 nan 8.250 nan 0.000 0.440 513 L N -0.934 120.289 121.223 -0.000 0.000 2.715 513 L HA 0.265 4.605 4.340 0.000 0.000 0.238 513 L C 0.936 177.797 176.870 -0.015 0.000 1.212 513 L CA 0.826 55.662 54.840 -0.007 0.000 1.017 513 L CB 0.119 42.173 42.059 -0.008 0.000 1.269 513 L HN -0.065 nan 8.230 nan 0.000 0.452 514 K N -0.091 120.297 120.400 -0.020 0.000 2.603 514 K HA 0.161 4.481 4.320 0.000 0.000 0.202 514 K C -0.216 176.362 176.600 -0.037 0.000 1.279 514 K CA -0.374 55.894 56.287 -0.033 0.000 1.056 514 K CB 0.387 32.861 32.500 -0.044 0.000 1.062 514 K HN 0.272 nan 8.250 nan 0.000 0.606 515 N N 2.800 121.487 118.700 -0.022 0.000 2.652 515 N HA -0.204 4.537 4.740 0.000 0.000 0.281 515 N C -1.047 174.446 175.510 -0.029 0.000 1.084 515 N CA 0.885 53.926 53.050 -0.015 0.000 0.775 515 N CB -0.291 38.191 38.487 -0.009 0.000 0.923 515 N HN 0.287 nan 8.380 nan 0.000 0.558 516 R N 1.186 121.663 120.500 -0.038 0.000 2.720 516 R HA 0.306 4.646 4.340 0.000 0.000 0.272 516 R C 0.338 176.655 176.300 0.029 0.000 0.991 516 R CA -0.815 55.239 56.100 -0.076 0.000 1.010 516 R CB 0.997 31.157 30.300 -0.233 0.000 1.141 516 R HN 0.246 nan 8.270 nan 0.000 0.494 517 K N 1.099 121.555 120.400 0.093 0.000 2.292 517 K HA 0.285 4.605 4.320 0.000 0.000 0.290 517 K C -0.467 176.336 176.600 0.338 0.000 1.083 517 K CA -0.130 56.273 56.287 0.192 0.000 0.918 517 K CB 0.348 32.952 32.500 0.174 0.000 1.089 517 K HN 0.171 nan 8.250 nan 0.000 0.473 518 L N 5.218 126.579 121.223 0.232 0.000 2.295 518 L HA 0.408 4.748 4.340 0.000 0.000 0.281 518 L C -2.462 174.479 176.870 0.118 0.000 1.018 518 L CA -2.159 52.814 54.840 0.221 0.000 0.841 518 L CB 1.170 43.362 42.059 0.222 0.000 1.218 518 L HN 0.540 nan 8.230 nan 0.000 0.424 519 P HA -0.041 nan 4.420 nan 0.000 0.259 519 P C -2.000 175.338 177.300 0.063 0.000 1.155 519 P CA -0.530 62.605 63.100 0.059 0.000 0.759 519 P CB 0.103 31.827 31.700 0.039 0.000 0.753 520 P HA -0.250 nan 4.420 nan 0.000 0.219 520 P C 1.132 178.468 177.300 0.060 0.000 1.147 520 P CA 1.107 64.238 63.100 0.052 0.000 0.821 520 P CB -0.303 31.427 31.700 0.051 0.000 0.771 521 F N 0.113 120.006 119.950 -0.095 0.000 2.051 521 F HA -0.171 4.356 4.527 0.000 0.000 0.296 521 F C 1.947 177.609 175.800 -0.231 0.000 1.122 521 F CA 1.595 59.509 58.000 -0.144 0.000 1.201 521 F CB -0.993 37.915 39.000 -0.153 0.000 0.978 521 F HN -0.227 nan 8.300 nan 0.000 0.472 522 L N -0.317 120.711 121.223 -0.325 0.000 2.072 522 L HA -0.137 4.203 4.340 0.000 0.000 0.205 522 L C 2.341 179.037 176.870 -0.290 0.000 1.079 522 L CA 1.548 56.016 54.840 -0.621 0.000 0.752 522 L CB -1.024 40.736 42.059 -0.498 0.000 0.906 522 L HN 0.123 nan 8.230 nan 0.000 0.436 523 E N 0.648 120.794 120.200 -0.091 0.000 2.187 523 E HA -0.296 4.054 4.350 0.000 0.000 0.199 523 E C 2.027 178.611 176.600 -0.027 0.000 1.004 523 E CA 1.760 58.161 56.400 0.002 0.000 0.813 523 E CB 0.088 29.804 29.700 0.026 0.000 0.736 523 E HN 0.503 nan 8.360 nan 0.000 0.468 524 E N -0.401 119.736 120.200 -0.105 0.000 2.057 524 E HA -0.047 4.303 4.350 0.000 0.000 0.190 524 E C 2.208 178.720 176.600 -0.147 0.000 0.969 524 E CA 0.614 56.954 56.400 -0.101 0.000 0.812 524 E CB -0.233 29.408 29.700 -0.098 0.000 0.777 524 E HN 0.378 nan 8.360 nan 0.000 0.455 525 I N 0.193 120.560 120.570 -0.338 0.000 2.264 525 I HA -0.220 3.950 4.170 0.000 0.000 0.248 525 I C 0.688 176.751 176.117 -0.090 0.000 1.111 525 I CA 1.040 62.119 61.300 -0.368 0.000 1.382 525 I CB 0.103 37.625 38.000 -0.796 0.000 1.060 525 I HN 0.325 nan 8.210 nan 0.000 0.418 526 W N 2.458 123.682 121.300 -0.126 0.000 3.067 526 W HA 0.279 4.939 4.660 0.000 0.000 0.417 526 W C 0.219 176.707 176.519 -0.050 0.000 1.029 526 W CA -0.878 56.419 57.345 -0.079 0.000 1.992 526 W CB -1.406 28.015 29.460 -0.065 0.000 1.122 526 W HN 0.098 nan 8.180 nan 0.000 0.681 527 D N -0.537 119.941 120.400 0.129 0.000 7.980 527 D HA -0.216 4.424 4.640 0.000 0.000 0.340 527 D C 0.903 177.251 176.300 0.080 0.000 2.772 527 D CA 2.328 56.374 54.000 0.076 0.000 1.761 527 D CB -0.478 40.359 40.800 0.061 0.000 1.180 527 D HN 0.169 nan 8.370 nan 0.000 1.248 528 V N -4.572 115.373 119.914 0.053 0.000 3.163 528 V HA 0.465 4.585 4.120 0.000 0.000 0.217 528 V C 1.115 177.229 176.094 0.034 0.000 1.540 528 V CA 1.082 63.411 62.300 0.049 0.000 1.205 528 V CB -0.639 31.210 31.823 0.044 0.000 1.110 528 V HN 1.113 nan 8.190 nan 0.000 0.482 529 A N 0.000 122.836 122.820 0.026 0.000 2.254 529 A HA 0.000 4.320 4.320 0.000 0.000 0.244 529 A CA 0.000 52.048 52.037 0.018 0.000 0.836 529 A CB 0.000 19.009 19.000 0.015 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486