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 3ftj_1_A DATA FIRST_RESID 307 DATA SEQUENCE QKILENIRGI GTNTMTIFNG NGFGDRRSRH IQNLKISDAN TLSKQSYIQS DATA SEQUENCE VTPNTSSSGI LVVGNKSFTS ANLYGIGEQY FDVEGLKLKQ GRLLTEDDVD DATA SEQUENCE QSNQVVVLDE SAKKAIFANE NPLGKTVIFN KRPFRVIGVV SDQXXXXXXX DATA SEQUENCE XSLNLYSPYS TVLNKITGGS RIGSITVKIS DDVNSTVAEK SLTELLKSLH DATA SEQUENCE GKKDFFIMNS DTIKQTIENT TG 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 307 Q HA 0.000 nan 4.340 nan 0.000 0.214 307 Q C 0.000 176.003 176.000 0.005 0.000 1.003 307 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 307 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 308 K N 2.004 122.408 120.400 0.005 0.000 1.978 308 K HA -0.046 4.274 4.320 0.000 0.000 0.214 308 K C 1.691 178.296 176.600 0.008 0.000 1.049 308 K CA 1.745 58.035 56.287 0.006 0.000 0.939 308 K CB -0.262 32.242 32.500 0.007 0.000 0.721 308 K HN 0.276 nan 8.250 nan 0.000 0.441 309 I N 1.160 121.736 120.570 0.009 0.000 2.226 309 I HA -0.211 3.959 4.170 0.000 0.000 0.245 309 I C 1.827 177.949 176.117 0.009 0.000 1.100 309 I CA 0.202 61.509 61.300 0.010 0.000 1.374 309 I CB -0.239 37.767 38.000 0.011 0.000 1.057 309 I HN 0.122 nan 8.210 nan 0.000 0.413 310 L N 1.369 122.596 121.223 0.007 0.000 2.456 310 L HA -0.092 4.249 4.340 0.000 0.000 0.266 310 L C 1.183 178.056 176.870 0.006 0.000 1.258 310 L CA 0.181 55.025 54.840 0.006 0.000 0.823 310 L CB 0.189 42.251 42.059 0.005 0.000 1.100 310 L HN 0.327 nan 8.230 nan 0.000 0.531 311 E N 0.286 120.489 120.200 0.005 0.000 2.885 311 E HA -0.315 4.035 4.350 0.000 0.000 0.267 311 E C -0.185 176.418 176.600 0.005 0.000 1.100 311 E CA 1.615 58.018 56.400 0.004 0.000 0.779 311 E CB -1.245 28.457 29.700 0.004 0.000 1.383 311 E HN 0.781 nan 8.360 nan 0.000 0.443 312 N N -1.307 117.396 118.700 0.006 0.000 2.919 312 N HA 0.201 4.941 4.740 0.000 0.000 0.263 312 N C 1.497 177.012 175.510 0.009 0.000 0.913 312 N CA 0.236 53.290 53.050 0.007 0.000 1.085 312 N CB -0.030 38.462 38.487 0.008 0.000 1.553 312 N HN -0.024 nan 8.380 nan 0.000 0.932 313 I N 1.622 122.199 120.570 0.012 0.000 2.800 313 I HA -0.119 4.051 4.170 0.000 0.000 0.266 313 I C 0.055 176.179 176.117 0.011 0.000 1.249 313 I CA 0.601 61.909 61.300 0.014 0.000 1.458 313 I CB -0.455 37.556 38.000 0.018 0.000 1.093 313 I HN 0.099 nan 8.210 nan 0.000 0.466 314 R N 2.387 122.891 120.500 0.007 0.000 3.209 314 R HA -0.131 4.209 4.340 0.000 0.000 0.307 314 R C 1.289 177.590 176.300 0.002 0.000 0.723 314 R CA 1.135 57.237 56.100 0.004 0.000 1.087 314 R CB -0.930 29.371 30.300 0.002 0.000 0.904 314 R HN 0.650 nan 8.270 nan 0.000 0.383 315 G N 2.616 111.416 108.800 0.000 0.000 2.225 315 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 315 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 315 G C 0.143 175.040 174.900 -0.005 0.000 0.988 315 G CA -0.048 45.049 45.100 -0.005 0.000 0.625 315 G HN 0.508 nan 8.290 nan 0.000 0.527 316 I N 1.540 122.112 120.570 0.004 0.000 2.291 316 I HA 0.555 4.725 4.170 0.000 0.000 0.290 316 I C 1.449 177.578 176.117 0.019 0.000 1.050 316 I CA 0.829 62.135 61.300 0.010 0.000 1.245 316 I CB 1.132 39.142 38.000 0.018 0.000 1.405 316 I HN 0.980 nan 8.210 nan 0.000 0.478 317 G N 3.422 112.232 108.800 0.016 0.000 2.179 317 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 317 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 317 G C 0.919 175.831 174.900 0.019 0.000 1.010 317 G CA 0.799 45.914 45.100 0.025 0.000 0.736 317 G HN 0.655 nan 8.290 nan 0.000 0.513 318 T N -2.054 112.505 114.554 0.009 0.000 2.612 318 T HA -0.042 4.308 4.350 0.000 0.000 0.259 318 T C 1.673 176.377 174.700 0.006 0.000 1.065 318 T CA 1.476 63.581 62.100 0.008 0.000 1.167 318 T CB -0.119 68.751 68.868 0.003 0.000 0.863 318 T HN 0.172 nan 8.240 nan 0.000 0.407 319 N N 2.212 120.911 118.700 -0.001 0.000 2.230 319 N HA 0.167 4.907 4.740 0.000 0.000 0.202 319 N C -0.033 175.474 175.510 -0.007 0.000 1.119 319 N CA 0.274 53.324 53.050 -0.001 0.000 0.851 319 N CB 0.559 39.044 38.487 -0.004 0.000 0.990 319 N HN 0.782 nan 8.380 nan 0.000 0.497 320 T N -1.920 112.628 114.554 -0.011 0.000 2.887 320 T HA 0.730 5.080 4.350 0.000 0.000 0.288 320 T C -0.183 174.511 174.700 -0.010 0.000 1.021 320 T CA -0.751 61.335 62.100 -0.022 0.000 1.000 320 T CB 2.107 70.949 68.868 -0.044 0.000 1.034 320 T HN -0.166 nan 8.240 nan 0.000 0.467 321 M N 1.875 121.462 119.600 -0.022 0.000 2.457 321 M HA 0.452 4.932 4.480 0.000 0.000 0.300 321 M C -0.935 175.326 176.300 -0.065 0.000 1.141 321 M CA -0.681 54.611 55.300 -0.013 0.000 0.901 321 M CB 3.016 35.616 32.600 0.000 0.000 1.687 321 M HN 0.656 nan 8.290 nan 0.000 0.449 322 T N 3.362 117.876 114.554 -0.067 0.000 2.786 322 T HA 0.644 4.994 4.350 0.000 0.000 0.283 322 T C -0.362 174.129 174.700 -0.348 0.000 0.992 322 T CA -0.486 61.470 62.100 -0.240 0.000 0.954 322 T CB 0.699 69.425 68.868 -0.237 0.000 0.934 322 T HN 0.418 nan 8.240 nan 0.000 0.440 323 I N 3.641 123.941 120.570 -0.451 0.000 2.331 323 I HA 0.475 4.645 4.170 0.000 0.000 0.292 323 I C -0.652 175.090 176.117 -0.626 0.000 0.998 323 I CA -0.527 60.534 61.300 -0.397 0.000 1.267 323 I CB 0.643 38.462 38.000 -0.301 0.000 1.386 323 I HN 0.477 nan 8.210 nan 0.000 0.476 324 F N 3.329 122.987 119.950 -0.487 0.000 2.546 324 F HA 0.407 4.935 4.527 0.000 0.000 0.320 324 F C 0.455 176.089 175.800 -0.278 0.000 1.076 324 F CA -0.815 56.874 58.000 -0.518 0.000 0.928 324 F CB 1.215 39.581 39.000 -1.056 0.000 1.189 324 F HN 0.396 nan 8.300 nan 0.000 0.465 325 N N 0.765 119.568 118.700 0.171 0.000 2.441 325 N HA 0.467 5.207 4.740 0.000 0.000 0.251 325 N C 0.358 176.099 175.510 0.385 0.000 1.242 325 N CA 1.090 54.293 53.050 0.254 0.000 0.898 325 N CB 0.576 39.183 38.487 0.200 0.000 1.100 325 N HN 0.940 nan 8.380 nan 0.000 0.443 326 G N 1.060 110.075 108.800 0.358 0.000 2.512 326 G HA2 -0.258 3.702 3.960 0.000 0.000 0.210 326 G HA3 -0.258 3.702 3.960 0.000 0.000 0.210 326 G C -0.170 174.909 174.900 0.299 0.000 1.295 326 G CA -0.225 45.056 45.100 0.302 0.000 0.934 326 G HN 0.695 nan 8.290 nan 0.000 0.554 327 N N 0.470 119.175 118.700 0.009 0.000 2.227 327 N HA 0.482 5.222 4.740 0.000 0.000 0.196 327 N C 0.572 175.685 175.510 -0.663 0.000 1.142 327 N CA 0.634 53.570 53.050 -0.190 0.000 0.887 327 N CB 1.333 39.742 38.487 -0.131 0.000 1.022 327 N HN 1.487 nan 8.380 nan 0.000 0.500 328 G N -0.304 107.786 108.800 -1.184 0.000 2.352 328 G HA2 0.020 3.980 3.960 0.000 0.000 0.302 328 G HA3 0.020 3.980 3.960 0.000 0.000 0.302 328 G C -0.837 173.497 174.900 -0.943 0.000 1.370 328 G CA -0.906 43.203 45.100 -1.652 0.000 0.918 328 G HN -0.033 nan 8.290 nan 0.000 0.610 329 F N 0.907 120.561 119.950 -0.495 0.000 2.451 329 F HA 0.176 4.703 4.527 0.000 0.000 0.299 329 F C 2.485 178.193 175.800 -0.154 0.000 1.101 329 F CA 1.098 58.971 58.000 -0.212 0.000 1.436 329 F CB -0.007 38.911 39.000 -0.136 0.000 1.074 329 F HN 0.552 nan 8.300 nan 0.000 0.553 330 G N -0.653 108.113 108.800 -0.056 0.000 3.424 330 G HA2 0.087 4.047 3.960 0.000 0.000 0.263 330 G HA3 0.087 4.047 3.960 0.000 0.000 0.263 330 G C -0.335 174.528 174.900 -0.062 0.000 1.310 330 G CA 0.179 45.253 45.100 -0.044 0.000 1.089 330 G HN 0.177 nan 8.290 nan 0.000 0.534 331 D N -0.902 119.468 120.400 -0.049 0.000 3.443 331 D HA 0.091 4.731 4.640 0.000 0.000 0.243 331 D C 1.469 177.788 176.300 0.032 0.000 1.446 331 D CA -0.503 53.480 54.000 -0.028 0.000 0.880 331 D CB 0.204 40.957 40.800 -0.079 0.000 1.470 331 D HN -0.023 nan 8.370 nan 0.000 0.658 332 R N 0.290 120.837 120.500 0.079 0.000 2.091 332 R HA 0.010 4.350 4.340 0.000 0.000 0.238 332 R C 2.135 178.583 176.300 0.245 0.000 1.136 332 R CA 1.082 57.268 56.100 0.144 0.000 0.959 332 R CB -0.062 30.332 30.300 0.158 0.000 0.856 332 R HN 0.220 nan 8.270 nan 0.000 0.437 333 R N 0.387 121.002 120.500 0.191 0.000 2.122 333 R HA -0.142 4.198 4.340 0.000 0.000 0.236 333 R C 2.253 178.680 176.300 0.212 0.000 1.129 333 R CA 2.236 58.448 56.100 0.188 0.000 0.925 333 R CB -1.190 29.154 30.300 0.074 0.000 0.850 333 R HN 0.474 nan 8.270 nan 0.000 0.431 334 S N 0.537 116.316 115.700 0.132 0.000 2.465 334 S HA -0.110 4.360 4.470 0.000 0.000 0.241 334 S C 1.857 176.557 174.600 0.167 0.000 1.000 334 S CA 0.947 59.221 58.200 0.124 0.000 0.964 334 S CB -0.244 63.002 63.200 0.077 0.000 0.763 334 S HN 0.301 nan 8.310 nan 0.000 0.512 335 R N -0.241 120.366 120.500 0.178 0.000 2.236 335 R HA 0.072 4.412 4.340 0.000 0.000 0.208 335 R C 1.810 178.162 176.300 0.088 0.000 1.036 335 R CA 1.126 57.322 56.100 0.159 0.000 1.001 335 R CB -0.305 30.072 30.300 0.130 0.000 0.896 335 R HN 0.601 nan 8.270 nan 0.000 0.464 336 H N 0.075 119.210 119.070 0.108 0.000 2.436 336 H HA 0.055 4.611 4.556 0.000 0.000 0.294 336 H C 0.439 175.815 175.328 0.080 0.000 1.048 336 H CA 0.472 56.572 56.048 0.088 0.000 1.353 336 H CB 0.251 30.052 29.762 0.066 0.000 1.414 336 H HN -0.065 nan 8.280 nan 0.000 0.536 337 I N 2.294 122.979 120.570 0.191 0.000 2.505 337 I HA -0.012 4.158 4.170 0.000 0.000 0.287 337 I C 0.060 176.241 176.117 0.105 0.000 1.104 337 I CA 0.304 61.680 61.300 0.126 0.000 1.387 337 I CB 0.119 38.181 38.000 0.103 0.000 1.404 337 I HN 0.296 nan 8.210 nan 0.000 0.528 338 Q N 5.880 125.727 119.800 0.079 0.000 2.377 338 Q HA 0.217 4.558 4.340 0.000 0.000 0.249 338 Q C 0.240 176.251 176.000 0.018 0.000 1.005 338 Q CA 0.035 55.873 55.803 0.058 0.000 0.912 338 Q CB 0.838 29.605 28.738 0.048 0.000 1.223 338 Q HN 0.579 nan 8.270 nan 0.000 0.459 339 N N 1.445 120.152 118.700 0.010 0.000 2.273 339 N HA 0.143 4.883 4.740 0.000 0.000 0.192 339 N C -0.371 175.053 175.510 -0.144 0.000 1.132 339 N CA -0.166 52.811 53.050 -0.121 0.000 0.887 339 N CB 0.724 39.101 38.487 -0.183 0.000 1.048 339 N HN 0.335 nan 8.380 nan 0.000 0.490 340 L N 2.011 123.264 121.223 0.050 0.000 2.455 340 L HA 0.152 4.492 4.340 0.000 0.000 0.272 340 L C -0.036 176.838 176.870 0.007 0.000 1.174 340 L CA 0.529 55.420 54.840 0.085 0.000 0.869 340 L CB 0.493 42.568 42.059 0.028 0.000 1.130 340 L HN 0.032 nan 8.230 nan 0.000 0.474 341 K N 2.963 123.368 120.400 0.008 0.000 2.395 341 K HA 0.387 4.707 4.320 0.000 0.000 0.247 341 K C 0.527 177.088 176.600 -0.065 0.000 0.973 341 K CA -1.093 55.178 56.287 -0.026 0.000 0.828 341 K CB 2.201 34.692 32.500 -0.016 0.000 1.272 341 K HN 0.261 nan 8.250 nan 0.000 0.439 342 I N 1.410 121.931 120.570 -0.080 0.000 2.335 342 I HA -0.267 3.904 4.170 0.000 0.000 0.251 342 I C 2.293 178.354 176.117 -0.094 0.000 1.129 342 I CA 1.851 63.073 61.300 -0.132 0.000 1.402 342 I CB -1.367 36.579 38.000 -0.089 0.000 1.069 342 I HN 0.758 nan 8.210 nan 0.000 0.424 343 S N 0.316 115.988 115.700 -0.048 0.000 2.383 343 S HA -0.165 4.305 4.470 0.000 0.000 0.227 343 S C 1.607 176.179 174.600 -0.046 0.000 1.026 343 S CA 1.012 59.191 58.200 -0.035 0.000 0.981 343 S CB -0.409 62.783 63.200 -0.013 0.000 0.818 343 S HN 0.347 nan 8.310 nan 0.000 0.472 344 D N 2.838 123.213 120.400 -0.042 0.000 2.106 344 D HA -0.054 4.586 4.640 0.000 0.000 0.191 344 D C 2.315 178.547 176.300 -0.115 0.000 0.997 344 D CA 1.702 55.663 54.000 -0.066 0.000 0.834 344 D CB -0.842 39.933 40.800 -0.042 0.000 0.956 344 D HN 0.558 nan 8.370 nan 0.000 0.448 345 A N 0.903 123.643 122.820 -0.135 0.000 1.933 345 A HA -0.229 4.091 4.320 0.000 0.000 0.218 345 A C 2.002 179.506 177.584 -0.133 0.000 1.175 345 A CA 1.632 53.572 52.037 -0.163 0.000 0.628 345 A CB -0.761 18.106 19.000 -0.222 0.000 0.814 345 A HN 0.281 nan 8.150 nan 0.000 0.444 346 N N -0.723 117.914 118.700 -0.104 0.000 2.084 346 N HA -0.147 4.593 4.740 0.000 0.000 0.190 346 N C 1.621 177.086 175.510 -0.077 0.000 1.030 346 N CA 1.985 54.991 53.050 -0.074 0.000 0.849 346 N CB -0.137 38.322 38.487 -0.045 0.000 1.012 346 N HN 0.418 nan 8.380 nan 0.000 0.423 347 T N 1.898 116.406 114.554 -0.077 0.000 2.788 347 T HA -0.058 4.292 4.350 0.000 0.000 0.268 347 T C 2.049 176.683 174.700 -0.109 0.000 1.044 347 T CA 0.758 62.811 62.100 -0.078 0.000 1.139 347 T CB -0.153 68.675 68.868 -0.065 0.000 0.867 347 T HN 0.189 nan 8.240 nan 0.000 0.454 348 L N 1.610 122.754 121.223 -0.132 0.000 2.083 348 L HA -0.110 4.230 4.340 0.000 0.000 0.209 348 L C 2.852 179.611 176.870 -0.186 0.000 1.083 348 L CA 1.424 56.162 54.840 -0.169 0.000 0.752 348 L CB -0.759 41.198 42.059 -0.170 0.000 0.899 348 L HN 0.369 nan 8.230 nan 0.000 0.433 349 S N -0.604 115.010 115.700 -0.143 0.000 2.469 349 S HA -0.183 4.287 4.470 0.000 0.000 0.238 349 S C 1.754 176.277 174.600 -0.129 0.000 0.998 349 S CA 0.948 59.072 58.200 -0.126 0.000 0.957 349 S CB -0.266 62.881 63.200 -0.088 0.000 0.764 349 S HN 0.429 nan 8.310 nan 0.000 0.514 350 K N 0.164 120.485 120.400 -0.132 0.000 2.361 350 K HA 0.193 4.513 4.320 0.000 0.000 0.194 350 K C 0.141 176.648 176.600 -0.153 0.000 1.032 350 K CA -0.041 56.178 56.287 -0.114 0.000 1.048 350 K CB 0.145 32.598 32.500 -0.079 0.000 0.842 350 K HN 0.323 nan 8.250 nan 0.000 0.526 351 Q N 0.591 120.238 119.800 -0.254 0.000 2.364 351 Q HA -0.006 4.334 4.340 0.000 0.000 0.267 351 Q C 1.113 176.890 176.000 -0.372 0.000 0.999 351 Q CA 0.261 55.830 55.803 -0.391 0.000 0.886 351 Q CB 1.280 29.515 28.738 -0.838 0.000 1.243 351 Q HN 0.185 nan 8.270 nan 0.000 0.415 352 S N 1.193 116.770 115.700 -0.206 0.000 2.428 352 S HA -0.158 4.312 4.470 0.000 0.000 0.230 352 S C 1.357 175.929 174.600 -0.046 0.000 1.014 352 S CA 1.085 59.241 58.200 -0.074 0.000 0.957 352 S CB -0.453 62.763 63.200 0.027 0.000 0.784 352 S HN 0.689 nan 8.310 nan 0.000 0.499 353 Y N 0.584 120.871 120.300 -0.022 0.000 2.490 353 Y HA 0.604 5.154 4.550 0.000 0.000 0.281 353 Y C 0.295 176.179 175.900 -0.028 0.000 1.174 353 Y CA -1.288 56.798 58.100 -0.022 0.000 1.295 353 Y CB -0.621 37.826 38.460 -0.021 0.000 1.062 353 Y HN 0.139 nan 8.280 nan 0.000 0.522 354 I N 1.710 122.098 120.570 -0.305 0.000 2.378 354 I HA 0.176 4.346 4.170 0.000 0.000 0.291 354 I C 0.910 176.950 176.117 -0.128 0.000 0.992 354 I CA -0.467 60.701 61.300 -0.220 0.000 1.154 354 I CB 2.132 39.926 38.000 -0.343 0.000 1.315 354 I HN 0.163 nan 8.210 nan 0.000 0.448 355 Q N 4.357 124.113 119.800 -0.074 0.000 2.259 355 Q HA 0.064 4.404 4.340 0.000 0.000 0.201 355 Q C 0.137 176.104 176.000 -0.056 0.000 0.938 355 Q CA 0.533 56.304 55.803 -0.053 0.000 0.872 355 Q CB 0.596 29.315 28.738 -0.031 0.000 0.971 355 Q HN 0.784 nan 8.270 nan 0.000 0.494 356 S N -1.476 114.186 115.700 -0.063 0.000 2.565 356 S HA 0.606 5.076 4.470 0.000 0.000 0.269 356 S C -1.210 173.345 174.600 -0.076 0.000 1.153 356 S CA -0.940 57.224 58.200 -0.060 0.000 0.835 356 S CB 2.061 65.236 63.200 -0.043 0.000 1.122 356 S HN -0.032 nan 8.310 nan 0.000 0.462 357 V N 1.628 121.497 119.914 -0.075 0.000 2.577 357 V HA 0.672 4.792 4.120 0.000 0.000 0.303 357 V C -0.671 175.371 176.094 -0.086 0.000 1.042 357 V CA -0.423 61.818 62.300 -0.098 0.000 0.872 357 V CB 1.988 33.739 31.823 -0.119 0.000 0.998 357 V HN 1.043 nan 8.190 nan 0.000 0.423 358 T N 6.815 121.312 114.554 -0.094 0.000 2.864 358 T HA 0.447 4.797 4.350 0.000 0.000 0.310 358 T C -2.756 171.878 174.700 -0.111 0.000 1.040 358 T CA -1.241 60.821 62.100 -0.063 0.000 0.977 358 T CB 1.774 70.638 68.868 -0.006 0.000 0.976 358 T HN 0.376 nan 8.240 nan 0.000 0.459 359 P HA 0.299 nan 4.420 nan 0.000 0.274 359 P C -0.416 176.817 177.300 -0.112 0.000 1.231 359 P CA -0.584 62.369 63.100 -0.246 0.000 0.790 359 P CB 0.551 31.916 31.700 -0.560 0.000 0.951 360 N N 0.596 119.247 118.700 -0.081 0.000 2.519 360 N HA 0.307 5.047 4.740 0.000 0.000 0.291 360 N C -1.714 173.812 175.510 0.027 0.000 1.107 360 N CA -0.115 52.931 53.050 -0.008 0.000 0.904 360 N CB 1.381 39.878 38.487 0.017 0.000 1.500 360 N HN 0.240 nan 8.380 nan 0.000 0.510 361 T N 0.763 115.348 114.554 0.052 0.000 2.916 361 T HA 0.832 5.182 4.350 0.000 0.000 0.292 361 T C -0.930 173.783 174.700 0.021 0.000 1.064 361 T CA -0.237 61.891 62.100 0.045 0.000 1.011 361 T CB 0.853 69.742 68.868 0.034 0.000 1.152 361 T HN 0.639 nan 8.240 nan 0.000 0.510 362 S N 1.064 116.736 115.700 -0.046 0.000 2.656 362 S HA 0.818 5.288 4.470 0.000 0.000 0.273 362 S C -1.083 173.419 174.600 -0.163 0.000 1.168 362 S CA -0.745 57.323 58.200 -0.221 0.000 0.817 362 S CB 1.594 64.478 63.200 -0.527 0.000 1.146 362 S HN 0.817 nan 8.310 nan 0.000 0.475 363 S N -0.159 115.409 115.700 -0.219 0.000 2.556 363 S HA 0.760 5.230 4.470 0.000 0.000 0.271 363 S C -1.575 173.039 174.600 0.023 0.000 1.135 363 S CA -0.391 57.790 58.200 -0.032 0.000 0.858 363 S CB 1.831 65.093 63.200 0.103 0.000 1.114 363 S HN 1.162 nan 8.310 nan 0.000 0.468 364 S N 1.984 117.754 115.700 0.117 0.000 2.552 364 S HA 0.850 5.320 4.470 0.000 0.000 0.314 364 S C 0.022 174.706 174.600 0.140 0.000 1.099 364 S CA 0.224 58.502 58.200 0.129 0.000 1.070 364 S CB 0.583 63.802 63.200 0.030 0.000 0.998 364 S HN 1.152 nan 8.310 nan 0.000 0.474 365 G N 3.151 112.022 108.800 0.119 0.000 2.753 365 G HA2 0.583 4.543 3.960 0.000 0.000 0.303 365 G HA3 0.583 4.543 3.960 0.000 0.000 0.303 365 G C -1.825 172.911 174.900 -0.273 0.000 1.242 365 G CA -0.645 44.294 45.100 -0.269 0.000 0.810 365 G HN 0.608 nan 8.290 nan 0.000 0.515 366 I N 0.978 121.300 120.570 -0.413 0.000 2.321 366 I HA 0.437 4.607 4.170 0.000 0.000 0.291 366 I C -0.214 175.800 176.117 -0.171 0.000 0.998 366 I CA -0.446 60.736 61.300 -0.197 0.000 1.227 366 I CB 1.626 39.540 38.000 -0.144 0.000 1.368 366 I HN 0.287 nan 8.210 nan 0.000 0.466 367 L N 7.440 128.685 121.223 0.037 0.000 2.280 367 L HA 0.584 4.924 4.340 0.000 0.000 0.287 367 L C -1.003 175.983 176.870 0.193 0.000 1.023 367 L CA -0.679 54.244 54.840 0.138 0.000 0.819 367 L CB 1.228 43.389 42.059 0.170 0.000 1.212 367 L HN 0.257 nan 8.230 nan 0.000 0.420 368 V N 5.744 125.737 119.914 0.131 0.000 2.439 368 V HA 0.392 4.512 4.120 0.000 0.000 0.282 368 V C -0.170 176.003 176.094 0.132 0.000 1.039 368 V CA -0.431 61.937 62.300 0.113 0.000 0.913 368 V CB 1.830 33.686 31.823 0.055 0.000 0.983 368 V HN 0.499 nan 8.190 nan 0.000 0.460 369 V N 4.749 124.744 119.914 0.135 0.000 2.447 369 V HA 0.757 4.877 4.120 0.000 0.000 0.292 369 V C 0.798 176.930 176.094 0.063 0.000 1.021 369 V CA 0.392 62.743 62.300 0.084 0.000 0.850 369 V CB 0.566 32.376 31.823 -0.023 0.000 1.005 369 V HN 1.191 nan 8.190 nan 0.000 0.426 370 G N 5.251 114.096 108.800 0.075 0.000 2.602 370 G HA2 -0.326 3.634 3.960 0.000 0.000 0.310 370 G HA3 -0.326 3.634 3.960 0.000 0.000 0.310 370 G C 0.670 175.588 174.900 0.031 0.000 1.183 370 G CA 0.868 46.005 45.100 0.062 0.000 0.979 370 G HN 0.627 nan 8.290 nan 0.000 0.545 371 N N 1.789 120.495 118.700 0.011 0.000 2.280 371 N HA 0.130 4.870 4.740 0.000 0.000 0.192 371 N C 0.489 175.964 175.510 -0.059 0.000 1.109 371 N CA 0.603 53.643 53.050 -0.017 0.000 0.855 371 N CB 0.423 38.900 38.487 -0.016 0.000 0.974 371 N HN 0.563 nan 8.380 nan 0.000 0.482 372 K N 0.240 120.596 120.400 -0.074 0.000 2.118 372 K HA 0.356 4.676 4.320 0.000 0.000 0.267 372 K C -0.147 176.308 176.600 -0.241 0.000 0.991 372 K CA -0.323 55.835 56.287 -0.215 0.000 0.916 372 K CB 1.683 34.031 32.500 -0.254 0.000 1.041 372 K HN -0.213 nan 8.250 nan 0.000 0.455 373 S N 2.567 118.018 115.700 -0.415 0.000 2.594 373 S HA 0.616 5.086 4.470 0.000 0.000 0.296 373 S C -1.487 172.842 174.600 -0.452 0.000 1.124 373 S CA -0.782 57.257 58.200 -0.268 0.000 1.011 373 S CB 0.298 63.408 63.200 -0.151 0.000 1.016 373 S HN 0.407 nan 8.310 nan 0.000 0.485 374 F N 2.312 122.233 119.950 -0.049 0.000 2.508 374 F HA 0.514 5.041 4.527 0.000 0.000 0.325 374 F C 0.986 176.761 175.800 -0.042 0.000 1.090 374 F CA -0.656 57.319 58.000 -0.042 0.000 0.945 374 F CB 2.319 41.295 39.000 -0.041 0.000 1.156 374 F HN 0.565 nan 8.300 nan 0.000 0.463 375 T N -2.090 112.541 114.554 0.129 0.000 2.936 375 T HA 0.443 4.793 4.350 0.000 0.000 0.282 375 T C 0.271 175.016 174.700 0.075 0.000 1.003 375 T CA -0.440 61.698 62.100 0.064 0.000 1.005 375 T CB 1.261 70.143 68.868 0.022 0.000 1.097 375 T HN 0.987 nan 8.240 nan 0.000 0.532 376 S N -1.685 114.041 115.700 0.043 0.000 3.550 376 S HA -0.107 4.363 4.470 0.000 0.000 0.372 376 S C 0.244 174.877 174.600 0.054 0.000 0.966 376 S CA -0.148 58.078 58.200 0.044 0.000 1.229 376 S CB -2.641 60.579 63.200 0.035 0.000 0.917 376 S HN 1.744 nan 8.310 nan 0.000 0.496 377 A N 1.291 124.163 122.820 0.087 0.000 2.328 377 A HA 0.589 4.909 4.320 0.000 0.000 0.284 377 A C 0.398 178.037 177.584 0.092 0.000 1.160 377 A CA -0.653 51.431 52.037 0.079 0.000 0.818 377 A CB 0.311 19.388 19.000 0.128 0.000 1.087 377 A HN 0.564 nan 8.150 nan 0.000 0.504 378 N N 2.145 120.797 118.700 -0.080 0.000 2.439 378 N HA 0.283 5.023 4.740 0.000 0.000 0.249 378 N C -1.158 174.046 175.510 -0.509 0.000 1.003 378 N CA -0.268 52.610 53.050 -0.287 0.000 0.942 378 N CB 1.653 39.934 38.487 -0.344 0.000 1.115 378 N HN 0.558 nan 8.380 nan 0.000 0.505 379 L N 4.136 124.942 121.223 -0.695 0.000 2.257 379 L HA 0.361 4.701 4.340 0.000 0.000 0.290 379 L C -1.193 175.257 176.870 -0.700 0.000 1.044 379 L CA -0.477 53.862 54.840 -0.835 0.000 0.810 379 L CB -0.043 41.178 42.059 -1.396 0.000 1.193 379 L HN 0.334 nan 8.230 nan 0.000 0.425 380 Y N 3.045 123.102 120.300 -0.404 0.000 2.323 380 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 380 Y C 0.966 176.734 175.900 -0.221 0.000 1.092 380 Y CA -0.389 57.551 58.100 -0.267 0.000 1.150 380 Y CB 1.816 40.136 38.460 -0.233 0.000 1.200 380 Y HN 0.703 nan 8.280 nan 0.000 0.472 381 G N 4.227 113.024 108.800 -0.004 0.000 2.468 381 G HA2 0.554 4.514 3.960 0.000 0.000 0.320 381 G HA3 0.554 4.514 3.960 0.000 0.000 0.320 381 G C -0.946 173.995 174.900 0.068 0.000 1.137 381 G CA -0.344 44.772 45.100 0.026 0.000 0.984 381 G HN 0.502 nan 8.290 nan 0.000 0.462 382 I N 0.363 120.945 120.570 0.021 0.000 3.239 382 I HA 0.902 5.072 4.170 0.000 0.000 0.314 382 I C 0.544 176.748 176.117 0.147 0.000 1.126 382 I CA -2.130 59.151 61.300 -0.032 0.000 0.973 382 I CB 1.025 38.730 38.000 -0.492 0.000 1.252 382 I HN 0.409 nan 8.210 nan 0.000 0.463 383 G N 0.033 108.932 108.800 0.164 0.000 2.537 383 G HA2 0.319 4.279 3.960 0.000 0.000 0.273 383 G HA3 0.319 4.279 3.960 0.000 0.000 0.273 383 G C 0.373 175.343 174.900 0.117 0.000 1.189 383 G CA -0.027 45.218 45.100 0.241 0.000 0.881 383 G HN 0.983 nan 8.290 nan 0.000 0.535 384 E N -0.231 120.050 120.200 0.135 0.000 2.114 384 E HA -0.229 4.121 4.350 0.000 0.000 0.199 384 E C 1.681 178.358 176.600 0.128 0.000 1.008 384 E CA 1.403 57.882 56.400 0.132 0.000 0.810 384 E CB 0.075 29.838 29.700 0.105 0.000 0.739 384 E HN 0.416 nan 8.360 nan 0.000 0.456 385 Q N -0.697 119.146 119.800 0.072 0.000 2.444 385 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 385 Q C 1.243 177.223 176.000 -0.033 0.000 0.948 385 Q CA 0.356 56.178 55.803 0.031 0.000 0.946 385 Q CB -0.273 28.465 28.738 -0.001 0.000 1.027 385 Q HN 0.520 nan 8.270 nan 0.000 0.513 386 Y N 0.447 120.607 120.300 -0.233 0.000 2.128 386 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 386 Y C 1.429 177.064 175.900 -0.443 0.000 1.154 386 Y CA 1.713 59.560 58.100 -0.422 0.000 1.149 386 Y CB -0.202 37.862 38.460 -0.660 0.000 0.976 386 Y HN 0.013 nan 8.280 nan 0.000 0.505 387 F N 0.108 120.011 119.950 -0.078 0.000 2.186 387 F HA -0.125 4.402 4.527 0.000 0.000 0.299 387 F C 2.317 177.996 175.800 -0.201 0.000 1.090 387 F CA 1.622 59.516 58.000 -0.177 0.000 1.307 387 F CB -0.961 37.987 39.000 -0.086 0.000 1.019 387 F HN 0.120 nan 8.300 nan 0.000 0.489 388 D N 0.490 120.906 120.400 0.027 0.000 2.097 388 D HA -0.139 4.501 4.640 0.000 0.000 0.195 388 D C 2.126 178.363 176.300 -0.105 0.000 0.989 388 D CA 1.237 55.222 54.000 -0.026 0.000 0.827 388 D CB -0.183 40.614 40.800 -0.005 0.000 0.966 388 D HN 0.058 nan 8.370 nan 0.000 0.456 389 V N 0.694 120.507 119.914 -0.169 0.000 2.667 389 V HA -0.068 4.052 4.120 0.000 0.000 0.252 389 V C 1.932 177.875 176.094 -0.251 0.000 1.065 389 V CA 1.357 63.543 62.300 -0.190 0.000 1.083 389 V CB -0.373 31.333 31.823 -0.194 0.000 0.692 389 V HN 0.230 nan 8.190 nan 0.000 0.468 390 E N 0.044 120.011 120.200 -0.388 0.000 2.474 390 E HA 0.157 4.507 4.350 0.000 0.000 0.194 390 E C 1.668 178.136 176.600 -0.220 0.000 1.041 390 E CA 0.717 56.880 56.400 -0.395 0.000 0.874 390 E CB 0.342 29.596 29.700 -0.743 0.000 0.914 390 E HN 0.602 nan 8.360 nan 0.000 0.498 391 G N 1.897 110.603 108.800 -0.157 0.000 2.246 391 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 391 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 391 G C -0.271 174.596 174.900 -0.055 0.000 1.055 391 G CA 0.024 45.075 45.100 -0.083 0.000 0.851 391 G HN 0.064 nan 8.290 nan 0.000 0.500 392 L N 0.416 121.615 121.223 -0.041 0.000 2.264 392 L HA 0.437 4.777 4.340 0.000 0.000 0.289 392 L C 0.783 177.663 176.870 0.016 0.000 1.044 392 L CA -0.265 54.582 54.840 0.012 0.000 0.807 392 L CB 1.312 43.414 42.059 0.072 0.000 1.192 392 L HN 0.160 nan 8.230 nan 0.000 0.425 393 K N 3.294 123.692 120.400 -0.003 0.000 2.297 393 K HA 0.317 4.637 4.320 0.000 0.000 0.286 393 K C -0.409 176.163 176.600 -0.047 0.000 1.053 393 K CA -0.988 55.286 56.287 -0.022 0.000 0.940 393 K CB 1.149 33.639 32.500 -0.016 0.000 1.019 393 K HN 0.287 nan 8.250 nan 0.000 0.475 394 L N 3.830 125.006 121.223 -0.078 0.000 2.513 394 L HA -0.061 4.279 4.340 0.000 0.000 0.272 394 L C 0.617 177.447 176.870 -0.066 0.000 1.187 394 L CA 0.933 55.708 54.840 -0.109 0.000 0.895 394 L CB 0.376 42.360 42.059 -0.124 0.000 1.147 394 L HN 0.522 nan 8.230 nan 0.000 0.483 395 K N 3.401 123.765 120.400 -0.059 0.000 2.370 395 K HA 0.222 4.542 4.320 0.000 0.000 0.194 395 K C -0.123 176.453 176.600 -0.040 0.000 1.070 395 K CA 0.344 56.608 56.287 -0.037 0.000 0.998 395 K CB 0.406 32.894 32.500 -0.020 0.000 0.911 395 K HN 0.784 nan 8.250 nan 0.000 0.533 396 Q N -1.293 118.475 119.800 -0.054 0.000 2.545 396 Q HA 0.373 4.713 4.340 0.000 0.000 0.273 396 Q C -0.282 175.678 176.000 -0.066 0.000 0.975 396 Q CA 0.231 56.002 55.803 -0.053 0.000 0.876 396 Q CB 1.341 30.051 28.738 -0.046 0.000 1.472 396 Q HN 0.200 nan 8.270 nan 0.000 0.389 397 G N 2.857 111.620 108.800 -0.061 0.000 2.531 397 G HA2 -0.328 3.632 3.960 0.000 0.000 0.274 397 G HA3 -0.328 3.632 3.960 0.000 0.000 0.274 397 G C -0.687 174.172 174.900 -0.068 0.000 1.159 397 G CA 0.449 45.512 45.100 -0.062 0.000 0.969 397 G HN 0.984 nan 8.290 nan 0.000 0.554 398 R N -1.055 119.398 120.500 -0.078 0.000 2.817 398 R HA 0.808 5.148 4.340 0.000 0.000 0.268 398 R C -0.399 175.820 176.300 -0.136 0.000 1.027 398 R CA -1.179 54.868 56.100 -0.088 0.000 0.928 398 R CB 0.961 31.228 30.300 -0.055 0.000 1.228 398 R HN 0.620 nan 8.270 nan 0.000 0.469 399 L N 0.874 122.002 121.223 -0.158 0.000 2.416 399 L HA 0.412 4.752 4.340 0.000 0.000 0.263 399 L C 0.174 177.013 176.870 -0.051 0.000 1.065 399 L CA -1.533 53.166 54.840 -0.235 0.000 0.798 399 L CB 0.592 42.477 42.059 -0.289 0.000 1.267 399 L HN 0.387 nan 8.230 nan 0.000 0.467 400 L N 0.644 121.910 121.223 0.072 0.000 2.483 400 L HA 0.168 4.508 4.340 0.000 0.000 0.275 400 L C 0.554 177.481 176.870 0.095 0.000 1.220 400 L CA 0.499 55.419 54.840 0.132 0.000 0.833 400 L CB 0.300 42.499 42.059 0.233 0.000 1.102 400 L HN 0.779 nan 8.230 nan 0.000 0.490 401 T N -2.187 112.402 114.554 0.059 0.000 2.927 401 T HA 0.282 4.632 4.350 0.000 0.000 0.286 401 T C 0.835 175.554 174.700 0.032 0.000 1.040 401 T CA -0.704 61.421 62.100 0.041 0.000 1.010 401 T CB 1.733 70.613 68.868 0.021 0.000 1.177 401 T HN 0.653 nan 8.240 nan 0.000 0.546 402 E N 0.038 120.254 120.200 0.025 0.000 2.153 402 E HA -0.241 4.109 4.350 0.000 0.000 0.194 402 E C 1.367 177.967 176.600 0.000 0.000 0.988 402 E CA 1.706 58.116 56.400 0.017 0.000 0.811 402 E CB -0.179 29.532 29.700 0.018 0.000 0.746 402 E HN 0.816 nan 8.360 nan 0.000 0.466 403 D N 0.189 120.590 120.400 0.001 0.000 2.144 403 D HA -0.170 4.470 4.640 0.000 0.000 0.200 403 D C 1.538 177.830 176.300 -0.014 0.000 0.978 403 D CA 1.430 55.426 54.000 -0.006 0.000 0.833 403 D CB 0.036 40.834 40.800 -0.003 0.000 0.961 403 D HN 0.148 nan 8.370 nan 0.000 0.470 404 D N -0.175 120.221 120.400 -0.007 0.000 2.097 404 D HA -0.130 4.510 4.640 0.000 0.000 0.195 404 D C 2.312 178.582 176.300 -0.049 0.000 0.989 404 D CA 0.795 54.789 54.000 -0.010 0.000 0.827 404 D CB -0.275 40.536 40.800 0.017 0.000 0.966 404 D HN 0.180 nan 8.370 nan 0.000 0.456 405 V N 1.816 121.685 119.914 -0.074 0.000 2.261 405 V HA -0.216 3.904 4.120 0.000 0.000 0.246 405 V C 2.045 178.047 176.094 -0.152 0.000 1.047 405 V CA 1.762 63.955 62.300 -0.179 0.000 1.015 405 V CB -0.417 31.301 31.823 -0.175 0.000 0.642 405 V HN 0.068 nan 8.190 nan 0.000 0.446 406 D N -0.414 119.940 120.400 -0.076 0.000 2.149 406 D HA -0.138 4.502 4.640 0.000 0.000 0.198 406 D C 2.123 178.396 176.300 -0.044 0.000 0.990 406 D CA 1.099 55.071 54.000 -0.047 0.000 0.839 406 D CB -0.112 40.675 40.800 -0.020 0.000 0.948 406 D HN 0.419 nan 8.370 nan 0.000 0.460 407 Q N -0.158 119.616 119.800 -0.043 0.000 2.319 407 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 407 Q C 0.050 176.024 176.000 -0.042 0.000 0.896 407 Q CA -0.033 55.749 55.803 -0.034 0.000 0.942 407 Q CB 0.631 29.354 28.738 -0.025 0.000 1.083 407 Q HN -0.023 nan 8.270 nan 0.000 0.510 408 S N 1.723 117.386 115.700 -0.062 0.000 3.550 408 S HA -0.179 4.291 4.470 0.000 0.000 0.372 408 S C -0.167 174.410 174.600 -0.039 0.000 0.966 408 S CA 0.338 58.501 58.200 -0.061 0.000 1.229 408 S CB -1.777 61.394 63.200 -0.049 0.000 0.917 408 S HN 0.531 nan 8.310 nan 0.000 0.496 409 N N 1.061 119.745 118.700 -0.026 0.000 2.518 409 N HA 0.118 4.858 4.740 0.000 0.000 0.266 409 N C 0.312 175.827 175.510 0.008 0.000 1.196 409 N CA -0.164 52.877 53.050 -0.015 0.000 0.947 409 N CB 0.319 38.806 38.487 0.001 0.000 1.098 409 N HN 0.434 nan 8.380 nan 0.000 0.450 410 Q N 1.867 121.627 119.800 -0.067 0.000 3.026 410 Q HA 0.145 4.486 4.340 0.000 0.000 0.258 410 Q C -0.604 175.462 176.000 0.109 0.000 1.388 410 Q CA -0.336 55.364 55.803 -0.171 0.000 1.000 410 Q CB -0.017 28.372 28.738 -0.582 0.000 1.634 410 Q HN 0.361 nan 8.270 nan 0.000 0.571 411 V N -1.901 118.178 119.914 0.275 0.000 2.864 411 V HA 0.817 4.937 4.120 0.000 0.000 0.314 411 V C -0.615 175.645 176.094 0.277 0.000 1.073 411 V CA -0.991 61.454 62.300 0.241 0.000 0.956 411 V CB 2.038 33.935 31.823 0.123 0.000 1.023 411 V HN 0.129 nan 8.190 nan 0.000 0.435 412 V N 3.293 123.321 119.914 0.190 0.000 2.789 412 V HA 0.749 4.869 4.120 0.000 0.000 0.311 412 V C -0.858 175.301 176.094 0.109 0.000 1.073 412 V CA -0.388 61.974 62.300 0.103 0.000 0.921 412 V CB 2.416 34.232 31.823 -0.012 0.000 1.009 412 V HN 0.937 nan 8.190 nan 0.000 0.426 413 V N 7.266 127.278 119.914 0.164 0.000 2.398 413 V HA 0.480 4.600 4.120 0.000 0.000 0.286 413 V C 0.079 176.311 176.094 0.230 0.000 1.026 413 V CA -0.511 61.889 62.300 0.166 0.000 0.868 413 V CB 1.447 33.355 31.823 0.141 0.000 0.982 413 V HN 0.724 nan 8.190 nan 0.000 0.443 414 L N 3.476 124.787 121.223 0.146 0.000 2.375 414 L HA 0.453 4.793 4.340 0.000 0.000 0.271 414 L C 0.535 177.524 176.870 0.198 0.000 1.107 414 L CA -0.394 54.528 54.840 0.137 0.000 0.806 414 L CB 0.970 43.096 42.059 0.111 0.000 1.146 414 L HN 0.612 nan 8.230 nan 0.000 0.447 415 D N 1.120 121.630 120.400 0.184 0.000 2.362 415 D HA -0.061 4.579 4.640 0.000 0.000 0.242 415 D C 0.746 177.117 176.300 0.118 0.000 1.132 415 D CA -0.044 54.079 54.000 0.205 0.000 0.907 415 D CB 1.600 42.494 40.800 0.158 0.000 1.195 415 D HN 0.600 nan 8.370 nan 0.000 0.429 416 E N 0.996 121.259 120.200 0.104 0.000 2.049 416 E HA -0.221 4.129 4.350 0.000 0.000 0.198 416 E C 1.902 178.537 176.600 0.059 0.000 1.007 416 E CA 2.337 58.779 56.400 0.069 0.000 0.809 416 E CB -0.104 29.631 29.700 0.058 0.000 0.749 416 E HN 0.484 nan 8.360 nan 0.000 0.450 417 S N -0.385 115.348 115.700 0.055 0.000 2.453 417 S HA 0.033 4.503 4.470 0.000 0.000 0.231 417 S C 2.114 176.721 174.600 0.012 0.000 1.005 417 S CA 0.701 58.923 58.200 0.036 0.000 0.949 417 S CB -0.105 63.117 63.200 0.036 0.000 0.774 417 S HN 0.363 nan 8.310 nan 0.000 0.510 418 A N 2.829 125.655 122.820 0.009 0.000 1.873 418 A HA -0.012 4.308 4.320 0.000 0.000 0.215 418 A C 2.209 179.780 177.584 -0.022 0.000 1.186 418 A CA 1.447 53.456 52.037 -0.047 0.000 0.616 418 A CB -0.651 18.323 19.000 -0.043 0.000 0.823 418 A HN 0.381 nan 8.150 nan 0.000 0.442 419 K N 0.539 120.980 120.400 0.068 0.000 2.044 419 K HA -0.224 4.096 4.320 0.000 0.000 0.210 419 K C 2.088 178.771 176.600 0.137 0.000 1.049 419 K CA 2.200 58.584 56.287 0.163 0.000 0.927 419 K CB -0.363 32.212 32.500 0.124 0.000 0.713 419 K HN 0.534 nan 8.250 nan 0.000 0.443 420 K N -0.073 120.372 120.400 0.074 0.000 2.057 420 K HA -0.112 4.208 4.320 0.000 0.000 0.207 420 K C 1.985 178.608 176.600 0.038 0.000 1.049 420 K CA 1.355 57.680 56.287 0.063 0.000 0.931 420 K CB -0.170 32.358 32.500 0.047 0.000 0.714 420 K HN 0.168 nan 8.250 nan 0.000 0.440 421 A N 0.846 123.657 122.820 -0.016 0.000 1.930 421 A HA -0.056 4.264 4.320 0.000 0.000 0.217 421 A C 1.996 179.520 177.584 -0.100 0.000 1.175 421 A CA 1.302 53.313 52.037 -0.042 0.000 0.627 421 A CB -0.290 18.649 19.000 -0.102 0.000 0.815 421 A HN 0.361 nan 8.150 nan 0.000 0.443 422 I N -3.337 117.065 120.570 -0.279 0.000 3.081 422 I HA 0.082 4.252 4.170 0.000 0.000 0.274 422 I C 1.407 177.252 176.117 -0.455 0.000 1.178 422 I CA 0.753 61.751 61.300 -0.504 0.000 1.460 422 I CB 0.178 37.686 38.000 -0.820 0.000 1.137 422 I HN 0.286 nan 8.210 nan 0.000 0.443 423 F N -0.251 119.708 119.950 0.015 0.000 2.784 423 F HA 0.478 5.005 4.527 0.000 0.000 0.323 423 F C 1.680 177.501 175.800 0.036 0.000 1.085 423 F CA 0.328 58.349 58.000 0.034 0.000 1.196 423 F CB 0.295 39.304 39.000 0.016 0.000 1.053 423 F HN -0.018 nan 8.300 nan 0.000 0.578 424 A N 1.613 124.536 122.820 0.173 0.000 5.195 424 A HA -0.383 3.937 4.320 0.000 0.000 0.339 424 A C 1.423 179.077 177.584 0.116 0.000 1.740 424 A CA 2.182 54.291 52.037 0.119 0.000 0.704 424 A CB -1.553 17.505 19.000 0.098 0.000 1.441 424 A HN 0.420 nan 8.150 nan 0.000 0.397 425 N N 1.734 120.493 118.700 0.098 0.000 2.280 425 N HA 0.143 4.883 4.740 0.000 0.000 0.192 425 N C -0.096 175.455 175.510 0.068 0.000 1.109 425 N CA 0.641 53.733 53.050 0.070 0.000 0.855 425 N CB 0.215 38.732 38.487 0.051 0.000 0.974 425 N HN 0.762 nan 8.380 nan 0.000 0.482 426 E N 1.023 121.288 120.200 0.109 0.000 2.390 426 E HA 0.037 4.387 4.350 0.000 0.000 0.261 426 E C 0.007 176.604 176.600 -0.005 0.000 1.076 426 E CA -0.438 56.014 56.400 0.087 0.000 0.905 426 E CB 0.533 30.347 29.700 0.190 0.000 0.984 426 E HN 0.037 nan 8.360 nan 0.000 0.427 427 N N 2.957 121.618 118.700 -0.064 0.000 2.431 427 N HA 0.016 4.756 4.740 0.000 0.000 0.265 427 N C -1.775 173.521 175.510 -0.356 0.000 1.184 427 N CA -1.444 51.517 53.050 -0.149 0.000 0.943 427 N CB 0.798 39.224 38.487 -0.100 0.000 1.080 427 N HN 0.210 nan 8.380 nan 0.000 0.477 428 P HA -0.044 nan 4.420 nan 0.000 0.224 428 P C 0.087 177.065 177.300 -0.537 0.000 1.157 428 P CA 0.472 62.958 63.100 -1.024 0.000 0.799 428 P CB 0.364 31.622 31.700 -0.737 0.000 0.809 429 L N 0.367 121.419 121.223 -0.286 0.000 2.559 429 L HA 0.162 4.502 4.340 0.000 0.000 0.274 429 L C 1.746 178.541 176.870 -0.125 0.000 1.205 429 L CA 1.115 55.860 54.840 -0.160 0.000 0.907 429 L CB -0.808 41.186 42.059 -0.107 0.000 1.153 429 L HN 0.261 nan 8.230 nan 0.000 0.490 430 G N 2.534 111.288 108.800 -0.077 0.000 2.195 430 G HA2 -0.257 3.704 3.960 0.000 0.000 0.246 430 G HA3 -0.257 3.704 3.960 0.000 0.000 0.246 430 G C 0.362 175.253 174.900 -0.015 0.000 0.984 430 G CA -0.167 44.911 45.100 -0.036 0.000 0.633 430 G HN 0.554 nan 8.290 nan 0.000 0.525 431 K N 0.846 121.221 120.400 -0.041 0.000 2.154 431 K HA 0.566 4.887 4.320 0.000 0.000 0.264 431 K C 0.018 176.703 176.600 0.141 0.000 1.008 431 K CA 0.044 56.359 56.287 0.047 0.000 0.937 431 K CB 0.837 33.358 32.500 0.035 0.000 1.002 431 K HN 0.072 nan 8.250 nan 0.000 0.469 432 T N 1.650 116.309 114.554 0.175 0.000 2.795 432 T HA 0.341 4.691 4.350 0.000 0.000 0.282 432 T C -0.715 174.119 174.700 0.223 0.000 0.980 432 T CA -0.803 61.404 62.100 0.178 0.000 1.012 432 T CB 0.853 69.795 68.868 0.124 0.000 0.936 432 T HN 0.392 nan 8.240 nan 0.000 0.457 433 V N 2.041 122.099 119.914 0.241 0.000 2.628 433 V HA 0.722 4.842 4.120 0.000 0.000 0.306 433 V C -0.633 175.618 176.094 0.261 0.000 1.045 433 V CA -1.043 61.389 62.300 0.221 0.000 0.905 433 V CB 1.453 33.390 31.823 0.190 0.000 0.997 433 V HN 0.828 nan 8.190 nan 0.000 0.436 434 I N 4.953 125.655 120.570 0.221 0.000 2.354 434 I HA 0.413 4.583 4.170 0.000 0.000 0.286 434 I C -0.976 175.296 176.117 0.257 0.000 1.007 434 I CA -0.209 61.233 61.300 0.237 0.000 1.167 434 I CB 1.513 39.596 38.000 0.138 0.000 1.320 434 I HN 0.712 nan 8.210 nan 0.000 0.458 435 F N 6.638 126.706 119.950 0.197 0.000 2.404 435 F HA 0.345 4.872 4.527 0.000 0.000 0.354 435 F C 1.071 176.942 175.800 0.117 0.000 1.122 435 F CA -0.311 57.758 58.000 0.114 0.000 1.080 435 F CB 0.384 39.406 39.000 0.037 0.000 1.131 435 F HN 0.558 nan 8.300 nan 0.000 0.471 436 N N 5.852 124.287 118.700 -0.442 0.000 2.707 436 N HA -0.322 4.418 4.740 0.000 0.000 0.253 436 N C 0.134 175.622 175.510 -0.037 0.000 0.998 436 N CA 1.105 53.991 53.050 -0.273 0.000 0.751 436 N CB -0.469 37.821 38.487 -0.328 0.000 0.920 436 N HN 0.813 nan 8.380 nan 0.000 0.539 437 K N -3.506 116.896 120.400 0.004 0.000 3.583 437 K HA -0.260 4.060 4.320 0.000 0.000 0.287 437 K C 0.182 176.826 176.600 0.072 0.000 1.269 437 K CA 1.300 57.608 56.287 0.034 0.000 0.998 437 K CB -0.604 31.903 32.500 0.012 0.000 1.284 437 K HN 0.413 nan 8.250 nan 0.000 0.472 438 R N 2.178 122.765 120.500 0.145 0.000 2.255 438 R HA 0.230 4.571 4.340 0.000 0.000 0.326 438 R C -2.702 173.686 176.300 0.147 0.000 0.986 438 R CA -2.014 54.158 56.100 0.120 0.000 0.847 438 R CB 0.740 31.146 30.300 0.176 0.000 1.111 438 R HN -0.130 nan 8.270 nan 0.000 0.452 439 P HA 0.170 nan 4.420 nan 0.000 0.281 439 P C -1.225 175.996 177.300 -0.131 0.000 1.252 439 P CA -0.025 63.097 63.100 0.036 0.000 0.778 439 P CB 0.656 32.357 31.700 0.002 0.000 0.895 440 F N 1.742 121.736 119.950 0.073 0.000 2.532 440 F HA 0.479 5.006 4.527 0.000 0.000 0.321 440 F C 1.116 176.954 175.800 0.063 0.000 1.089 440 F CA -0.915 57.120 58.000 0.059 0.000 0.926 440 F CB 2.352 41.384 39.000 0.054 0.000 1.168 440 F HN 0.176 nan 8.300 nan 0.000 0.459 441 R N 2.273 122.899 120.500 0.209 0.000 2.265 441 R HA 0.600 4.941 4.340 0.000 0.000 0.319 441 R C -1.422 174.961 176.300 0.137 0.000 1.006 441 R CA -0.491 55.693 56.100 0.140 0.000 0.880 441 R CB 0.990 31.334 30.300 0.074 0.000 1.077 441 R HN 0.551 nan 8.270 nan 0.000 0.454 442 V N 7.832 127.812 119.914 0.111 0.000 2.446 442 V HA 0.021 4.141 4.120 0.000 0.000 0.276 442 V C 1.331 177.436 176.094 0.019 0.000 1.030 442 V CA 0.282 62.624 62.300 0.071 0.000 1.033 442 V CB 0.573 32.422 31.823 0.043 0.000 0.993 442 V HN 0.825 nan 8.190 nan 0.000 0.477 443 I N 1.921 122.504 120.570 0.022 0.000 4.070 443 I HA 0.706 4.876 4.170 0.000 0.000 0.328 443 I C 0.800 176.896 176.117 -0.035 0.000 1.298 443 I CA 0.359 61.656 61.300 -0.005 0.000 1.173 443 I CB 0.584 38.590 38.000 0.010 0.000 1.051 443 I HN 0.629 nan 8.210 nan 0.000 0.409 444 G N 0.463 109.241 108.800 -0.037 0.000 2.495 444 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 444 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 444 G C -1.869 173.003 174.900 -0.047 0.000 1.397 444 G CA -0.430 44.630 45.100 -0.067 0.000 0.790 444 G HN -0.089 nan 8.290 nan 0.000 0.486 445 V N -0.026 119.851 119.914 -0.062 0.000 2.808 445 V HA 0.732 4.852 4.120 0.000 0.000 0.308 445 V C 0.052 176.119 176.094 -0.045 0.000 1.099 445 V CA -0.602 61.687 62.300 -0.019 0.000 0.920 445 V CB 1.421 33.241 31.823 -0.006 0.000 1.014 445 V HN 1.396 nan 8.190 nan 0.000 0.425 446 V N 0.987 120.903 119.914 0.003 0.000 3.046 446 V HA 0.885 5.005 4.120 0.000 0.000 0.316 446 V C 0.338 176.464 176.094 0.052 0.000 1.104 446 V CA -0.671 61.625 62.300 -0.006 0.000 1.006 446 V CB 1.897 33.712 31.823 -0.014 0.000 1.058 446 V HN 1.016 nan 8.190 nan 0.000 0.440 447 S N 1.028 116.749 115.700 0.036 0.000 2.584 447 S HA 0.320 4.790 4.470 0.000 0.000 0.270 447 S C -0.273 174.375 174.600 0.080 0.000 1.346 447 S CA -0.148 58.080 58.200 0.047 0.000 1.018 447 S CB 0.277 63.492 63.200 0.025 0.000 0.899 447 S HN 1.048 nan 8.310 nan 0.000 0.542 448 D N 0.278 120.727 120.400 0.081 0.000 2.437 448 D HA 0.335 4.975 4.640 0.000 0.000 0.259 448 D C 0.289 176.635 176.300 0.077 0.000 1.118 448 D CA -0.805 53.259 54.000 0.108 0.000 1.017 448 D CB 0.187 41.049 40.800 0.104 0.000 1.120 448 D HN 0.437 nan 8.370 nan 0.000 0.541 459 L N 1.734 122.946 121.223 -0.020 0.000 3.523 459 L HA -0.162 4.178 4.340 0.000 0.000 0.668 459 L C -0.773 176.055 176.870 -0.069 0.000 1.211 459 L CA 0.618 55.417 54.840 -0.068 0.000 1.096 459 L CB -1.154 40.855 42.059 -0.084 0.000 1.617 459 L HN 0.541 nan 8.230 nan 0.000 0.873 460 N N 3.054 121.711 118.700 -0.072 0.000 2.419 460 N HA 0.692 5.432 4.740 0.000 0.000 0.277 460 N C -0.427 174.875 175.510 -0.347 0.000 1.006 460 N CA -0.461 52.492 53.050 -0.162 0.000 0.923 460 N CB 1.920 40.357 38.487 -0.083 0.000 1.140 460 N HN 0.317 nan 8.380 nan 0.000 0.488 461 L N 2.341 123.293 121.223 -0.452 0.000 2.362 461 L HA 0.509 4.850 4.340 0.000 0.000 0.271 461 L C -1.073 175.466 176.870 -0.552 0.000 1.002 461 L CA -0.923 53.658 54.840 -0.432 0.000 0.818 461 L CB 1.103 42.961 42.059 -0.336 0.000 1.298 461 L HN 0.379 nan 8.230 nan 0.000 0.420 462 Y N 0.718 121.033 120.300 0.024 0.000 2.341 462 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 462 Y C 0.297 176.202 175.900 0.009 0.000 0.965 462 Y CA -0.458 57.651 58.100 0.016 0.000 1.108 462 Y CB 2.240 40.777 38.460 0.128 0.000 1.180 462 Y HN 0.526 nan 8.280 nan 0.000 0.458 463 S N 3.138 118.876 115.700 0.064 0.000 2.627 463 S HA 0.669 5.139 4.470 0.000 0.000 0.283 463 S C -2.998 171.629 174.600 0.046 0.000 1.127 463 S CA -2.096 56.129 58.200 0.041 0.000 0.863 463 S CB 1.633 64.771 63.200 -0.102 0.000 1.121 463 S HN 0.238 nan 8.310 nan 0.000 0.479 464 P HA 0.140 nan 4.420 nan 0.000 0.268 464 P C 0.114 177.365 177.300 -0.082 0.000 1.204 464 P CA -0.059 63.005 63.100 -0.060 0.000 0.768 464 P CB -0.036 31.591 31.700 -0.122 0.000 0.842 465 Y N 1.944 122.245 120.300 0.002 0.000 2.193 465 Y HA -0.272 4.278 4.550 0.000 0.000 0.285 465 Y C 1.960 177.869 175.900 0.014 0.000 1.166 465 Y CA 1.878 59.975 58.100 -0.005 0.000 1.181 465 Y CB -2.104 36.345 38.460 -0.019 0.000 0.976 465 Y HN 0.315 nan 8.280 nan 0.000 0.520 466 S N -0.548 114.848 115.700 -0.506 0.000 2.355 466 S HA -0.205 4.265 4.470 0.000 0.000 0.222 466 S C 1.829 176.391 174.600 -0.064 0.000 1.031 466 S CA 1.485 59.538 58.200 -0.244 0.000 0.993 466 S CB -1.394 61.564 63.200 -0.405 0.000 0.859 466 S HN 0.589 nan 8.310 nan 0.000 0.453 467 T N 2.421 116.939 114.554 -0.060 0.000 2.720 467 T HA -0.040 4.310 4.350 0.000 0.000 0.268 467 T C 1.927 176.685 174.700 0.098 0.000 1.037 467 T CA 1.503 63.625 62.100 0.036 0.000 1.144 467 T CB -0.654 68.279 68.868 0.108 0.000 0.864 467 T HN 0.279 nan 8.240 nan 0.000 0.444 468 V N 1.186 121.157 119.914 0.095 0.000 2.358 468 V HA -0.056 4.064 4.120 0.000 0.000 0.246 468 V C 2.468 178.614 176.094 0.086 0.000 1.047 468 V CA 1.309 63.664 62.300 0.092 0.000 1.035 468 V CB -0.628 31.210 31.823 0.025 0.000 0.658 468 V HN 0.409 nan 8.190 nan 0.000 0.452 469 L N 0.063 121.340 121.223 0.090 0.000 2.027 469 L HA -0.131 4.210 4.340 0.000 0.000 0.206 469 L C 2.460 179.373 176.870 0.071 0.000 1.074 469 L CA 1.475 56.368 54.840 0.088 0.000 0.745 469 L CB -0.679 41.452 42.059 0.120 0.000 0.898 469 L HN 0.351 nan 8.230 nan 0.000 0.433 470 N N 0.179 118.915 118.700 0.060 0.000 2.188 470 N HA -0.134 4.606 4.740 0.000 0.000 0.184 470 N C 1.622 177.158 175.510 0.042 0.000 1.018 470 N CA 1.276 54.351 53.050 0.042 0.000 0.858 470 N CB 0.037 38.538 38.487 0.023 0.000 0.989 470 N HN 0.373 nan 8.380 nan 0.000 0.426 471 K N -0.936 119.498 120.400 0.057 0.000 2.399 471 K HA 0.271 4.591 4.320 0.000 0.000 0.196 471 K C 1.088 177.746 176.600 0.097 0.000 1.103 471 K CA 0.038 56.359 56.287 0.058 0.000 0.986 471 K CB 1.095 33.614 32.500 0.031 0.000 0.952 471 K HN -0.008 nan 8.250 nan 0.000 0.541 472 I N 0.349 120.992 120.570 0.122 0.000 3.341 472 I HA -0.069 4.101 4.170 0.000 0.000 0.243 472 I C 2.422 178.605 176.117 0.111 0.000 1.094 472 I CA 1.294 62.685 61.300 0.151 0.000 1.507 472 I CB -1.074 37.035 38.000 0.182 0.000 1.441 472 I HN 0.094 nan 8.210 nan 0.000 0.465 473 T N -0.820 113.788 114.554 0.090 0.000 3.035 473 T HA 0.316 4.667 4.350 0.000 0.000 0.259 473 T C 1.152 175.888 174.700 0.060 0.000 1.078 473 T CA 0.634 62.777 62.100 0.073 0.000 1.132 473 T CB -0.136 68.768 68.868 0.060 0.000 0.900 473 T HN 0.649 nan 8.240 nan 0.000 0.480 474 G N 0.143 108.978 108.800 0.059 0.000 2.814 474 G HA2 0.378 4.338 3.960 0.000 0.000 0.677 474 G HA3 0.378 4.338 3.960 0.000 0.000 0.677 474 G C 0.320 175.248 174.900 0.046 0.000 1.429 474 G CA -0.354 44.775 45.100 0.048 0.000 0.868 474 G HN 1.974 nan 8.290 nan 0.000 0.553 475 G N -1.273 107.551 108.800 0.040 0.000 2.725 475 G HA2 0.362 4.322 3.960 0.000 0.000 0.220 475 G HA3 0.362 4.322 3.960 0.000 0.000 0.220 475 G C 0.883 175.808 174.900 0.042 0.000 1.357 475 G CA 1.088 46.209 45.100 0.035 0.000 0.866 475 G HN 2.627 nan 8.290 nan 0.000 0.548 476 S N -1.198 114.521 115.700 0.032 0.000 2.819 476 S HA 0.463 4.933 4.470 0.000 0.000 0.249 476 S C 0.603 175.210 174.600 0.011 0.000 1.030 476 S CA 0.219 58.438 58.200 0.032 0.000 1.052 476 S CB 0.471 63.687 63.200 0.026 0.000 1.017 476 S HN 0.778 nan 8.310 nan 0.000 0.576 477 R N 1.470 121.977 120.500 0.012 0.000 2.457 477 R HA 0.764 5.104 4.340 0.000 0.000 0.284 477 R C -0.045 176.259 176.300 0.007 0.000 1.024 477 R CA -0.496 55.606 56.100 0.002 0.000 1.025 477 R CB 1.094 31.397 30.300 0.005 0.000 1.063 477 R HN 0.577 nan 8.270 nan 0.000 0.493 478 I N -2.655 117.913 120.570 -0.003 0.000 3.174 478 I HA 0.560 4.731 4.170 0.000 0.000 0.313 478 I C 0.545 176.668 176.117 0.010 0.000 1.155 478 I CA -1.020 60.277 61.300 -0.005 0.000 0.977 478 I CB 2.139 40.110 38.000 -0.050 0.000 1.248 478 I HN 0.629 nan 8.210 nan 0.000 0.453 479 G N 1.233 110.046 108.800 0.022 0.000 2.492 479 G HA2 0.292 4.252 3.960 0.000 0.000 0.214 479 G HA3 0.292 4.252 3.960 0.000 0.000 0.214 479 G C 0.397 175.311 174.900 0.024 0.000 1.147 479 G CA 0.871 46.009 45.100 0.063 0.000 0.809 479 G HN 0.986 nan 8.290 nan 0.000 0.533 480 S N -1.484 114.163 115.700 -0.088 0.000 2.611 480 S HA 0.667 5.137 4.470 0.000 0.000 0.268 480 S C -1.556 172.885 174.600 -0.266 0.000 1.156 480 S CA -0.914 57.109 58.200 -0.295 0.000 0.817 480 S CB 1.568 64.383 63.200 -0.642 0.000 1.122 480 S HN 0.123 nan 8.310 nan 0.000 0.466 481 I N 1.255 121.621 120.570 -0.339 0.000 2.512 481 I HA 0.400 4.570 4.170 0.000 0.000 0.287 481 I C -0.805 175.152 176.117 -0.267 0.000 1.069 481 I CA -0.387 60.757 61.300 -0.260 0.000 1.056 481 I CB 2.500 40.357 38.000 -0.239 0.000 1.229 481 I HN 0.682 nan 8.210 nan 0.000 0.429 482 T N 5.782 120.218 114.554 -0.198 0.000 2.767 482 T HA 0.481 4.831 4.350 0.000 0.000 0.284 482 T C -0.163 174.457 174.700 -0.133 0.000 0.973 482 T CA -0.528 61.471 62.100 -0.168 0.000 0.996 482 T CB 1.452 70.235 68.868 -0.142 0.000 0.927 482 T HN 0.401 nan 8.240 nan 0.000 0.456 483 V N 1.234 121.078 119.914 -0.116 0.000 2.581 483 V HA 0.726 4.846 4.120 0.000 0.000 0.303 483 V C -0.320 175.734 176.094 -0.068 0.000 1.041 483 V CA -1.024 61.220 62.300 -0.094 0.000 0.907 483 V CB 1.796 33.567 31.823 -0.087 0.000 0.994 483 V HN 0.544 nan 8.190 nan 0.000 0.442 484 K N 4.463 124.826 120.400 -0.062 0.000 2.240 484 K HA 0.475 4.795 4.320 0.000 0.000 0.271 484 K C -0.763 175.822 176.600 -0.024 0.000 1.018 484 K CA -0.737 55.524 56.287 -0.043 0.000 0.874 484 K CB 1.306 33.778 32.500 -0.047 0.000 1.098 484 K HN 0.730 nan 8.250 nan 0.000 0.458 485 I N 2.543 123.113 120.570 0.001 0.000 2.519 485 I HA 0.040 4.210 4.170 0.000 0.000 0.287 485 I C 0.694 176.829 176.117 0.029 0.000 1.047 485 I CA -0.119 61.203 61.300 0.037 0.000 1.381 485 I CB 0.986 39.016 38.000 0.051 0.000 1.417 485 I HN 0.494 nan 8.210 nan 0.000 0.540 486 S N 5.164 120.894 115.700 0.050 0.000 2.558 486 S HA -0.061 4.409 4.470 0.000 0.000 0.293 486 S C 0.965 175.582 174.600 0.029 0.000 1.292 486 S CA -0.443 57.779 58.200 0.036 0.000 1.063 486 S CB 0.268 63.504 63.200 0.059 0.000 0.831 486 S HN 0.468 nan 8.310 nan 0.000 0.499 487 D N 2.182 122.591 120.400 0.015 0.000 2.182 487 D HA -0.132 4.508 4.640 0.000 0.000 0.201 487 D C 1.049 177.356 176.300 0.012 0.000 0.986 487 D CA 1.305 55.311 54.000 0.010 0.000 0.847 487 D CB -0.287 40.515 40.800 0.004 0.000 0.942 487 D HN 0.761 nan 8.370 nan 0.000 0.467 488 D N -0.083 120.327 120.400 0.016 0.000 2.491 488 D HA 0.095 4.735 4.640 0.000 0.000 0.228 488 D C -0.006 176.304 176.300 0.016 0.000 1.183 488 D CA -0.467 53.541 54.000 0.013 0.000 0.827 488 D CB 0.133 40.940 40.800 0.012 0.000 0.989 488 D HN -0.007 nan 8.370 nan 0.000 0.494 489 V N 0.248 120.174 119.914 0.021 0.000 2.680 489 V HA 0.334 4.454 4.120 0.000 0.000 0.309 489 V C -0.656 175.437 176.094 -0.002 0.000 1.052 489 V CA -1.190 61.117 62.300 0.013 0.000 0.908 489 V CB 1.872 33.717 31.823 0.037 0.000 1.001 489 V HN 0.214 nan 8.190 nan 0.000 0.431 490 N N 4.042 122.730 118.700 -0.020 0.000 2.429 490 N HA -0.031 4.709 4.740 0.000 0.000 0.271 490 N C 1.245 176.738 175.510 -0.029 0.000 1.272 490 N CA 1.275 54.311 53.050 -0.024 0.000 0.921 490 N CB 1.380 39.848 38.487 -0.032 0.000 1.128 490 N HN 0.834 nan 8.380 nan 0.000 0.481 491 S N 2.887 118.580 115.700 -0.013 0.000 2.387 491 S HA -0.154 4.316 4.470 0.000 0.000 0.230 491 S C 1.544 176.135 174.600 -0.015 0.000 1.035 491 S CA 1.986 60.183 58.200 -0.006 0.000 1.014 491 S CB -0.052 63.150 63.200 0.004 0.000 0.836 491 S HN 0.748 nan 8.310 nan 0.000 0.466 492 T N 1.242 115.785 114.554 -0.018 0.000 2.821 492 T HA -0.024 4.326 4.350 0.000 0.000 0.267 492 T C 1.796 176.470 174.700 -0.043 0.000 1.046 492 T CA 1.403 63.491 62.100 -0.020 0.000 1.139 492 T CB -0.326 68.532 68.868 -0.016 0.000 0.871 492 T HN 0.279 nan 8.240 nan 0.000 0.454 493 V N 1.555 121.429 119.914 -0.066 0.000 2.358 493 V HA -0.103 4.017 4.120 0.000 0.000 0.246 493 V C 2.842 178.827 176.094 -0.182 0.000 1.047 493 V CA 1.543 63.778 62.300 -0.109 0.000 1.035 493 V CB -1.104 30.650 31.823 -0.115 0.000 0.658 493 V HN 0.501 nan 8.190 nan 0.000 0.452 494 A N -0.112 122.601 122.820 -0.177 0.000 1.902 494 A HA -0.284 4.036 4.320 0.000 0.000 0.217 494 A C 2.271 179.791 177.584 -0.106 0.000 1.181 494 A CA 2.049 53.947 52.037 -0.230 0.000 0.623 494 A CB -0.523 18.446 19.000 -0.051 0.000 0.818 494 A HN 0.642 nan 8.150 nan 0.000 0.443 495 E N 0.047 120.224 120.200 -0.038 0.000 2.058 495 E HA -0.246 4.104 4.350 0.000 0.000 0.194 495 E C 1.960 178.562 176.600 0.004 0.000 0.997 495 E CA 1.646 58.050 56.400 0.008 0.000 0.801 495 E CB -0.136 29.577 29.700 0.022 0.000 0.746 495 E HN 0.628 nan 8.360 nan 0.000 0.450 496 K N 0.084 120.465 120.400 -0.032 0.000 2.026 496 K HA -0.089 4.232 4.320 0.000 0.000 0.208 496 K C 2.412 178.992 176.600 -0.033 0.000 1.048 496 K CA 1.547 57.819 56.287 -0.024 0.000 0.929 496 K CB -0.073 32.403 32.500 -0.041 0.000 0.713 496 K HN 0.036 nan 8.250 nan 0.000 0.439 497 S N 1.741 117.374 115.700 -0.112 0.000 2.368 497 S HA -0.140 4.330 4.470 0.000 0.000 0.225 497 S C 1.915 176.531 174.600 0.027 0.000 1.030 497 S CA 0.992 59.127 58.200 -0.108 0.000 0.999 497 S CB -0.279 62.686 63.200 -0.392 0.000 0.844 497 S HN 0.249 nan 8.310 nan 0.000 0.459 498 L N 1.208 122.466 121.223 0.058 0.000 2.046 498 L HA -0.160 4.180 4.340 0.000 0.000 0.208 498 L C 2.423 179.310 176.870 0.028 0.000 1.077 498 L CA 1.416 56.310 54.840 0.091 0.000 0.747 498 L CB -0.785 41.330 42.059 0.094 0.000 0.896 498 L HN 0.302 nan 8.230 nan 0.000 0.432 499 T N -0.673 113.936 114.554 0.092 0.000 2.708 499 T HA -0.167 4.183 4.350 0.000 0.000 0.266 499 T C 1.741 176.558 174.700 0.195 0.000 1.037 499 T CA 1.343 63.579 62.100 0.227 0.000 1.146 499 T CB -0.150 68.837 68.868 0.199 0.000 0.865 499 T HN 0.309 nan 8.240 nan 0.000 0.435 500 E N 0.860 121.118 120.200 0.097 0.000 2.077 500 E HA -0.044 4.306 4.350 0.000 0.000 0.193 500 E C 2.189 178.822 176.600 0.055 0.000 0.989 500 E CA 0.569 57.014 56.400 0.074 0.000 0.800 500 E CB -0.597 29.127 29.700 0.039 0.000 0.746 500 E HN 0.303 nan 8.360 nan 0.000 0.452 501 L N 0.642 121.882 121.223 0.029 0.000 2.017 501 L HA -0.126 4.214 4.340 0.000 0.000 0.208 501 L C 2.249 179.078 176.870 -0.070 0.000 1.073 501 L CA 1.492 56.328 54.840 -0.006 0.000 0.745 501 L CB -0.631 41.428 42.059 0.001 0.000 0.894 501 L HN 0.077 nan 8.230 nan 0.000 0.432 502 L N -0.789 120.328 121.223 -0.176 0.000 2.093 502 L HA -0.214 4.126 4.340 0.000 0.000 0.208 502 L C 2.572 179.334 176.870 -0.181 0.000 1.085 502 L CA 1.331 55.907 54.840 -0.440 0.000 0.755 502 L CB -0.484 40.913 42.059 -1.103 0.000 0.904 502 L HN 0.258 nan 8.230 nan 0.000 0.435 503 K N -0.732 119.768 120.400 0.165 0.000 2.032 503 K HA -0.196 4.124 4.320 0.000 0.000 0.209 503 K C 2.391 179.070 176.600 0.132 0.000 1.048 503 K CA 1.675 58.107 56.287 0.243 0.000 0.927 503 K CB -0.335 32.283 32.500 0.195 0.000 0.712 503 K HN 0.111 nan 8.250 nan 0.000 0.441 504 S N 0.674 116.419 115.700 0.075 0.000 2.368 504 S HA -0.124 4.346 4.470 0.000 0.000 0.225 504 S C 1.881 176.520 174.600 0.065 0.000 1.030 504 S CA 0.909 59.144 58.200 0.058 0.000 0.999 504 S CB -0.128 63.093 63.200 0.035 0.000 0.844 504 S HN 0.095 nan 8.310 nan 0.000 0.459 505 L N 1.469 122.719 121.223 0.044 0.000 1.994 505 L HA -0.015 4.325 4.340 0.000 0.000 0.208 505 L C 2.215 179.210 176.870 0.208 0.000 1.071 505 L CA 1.984 56.873 54.840 0.081 0.000 0.745 505 L CB -1.446 40.624 42.059 0.019 0.000 0.892 505 L HN 0.530 nan 8.230 nan 0.000 0.431 506 H N -1.784 117.317 119.070 0.052 0.000 2.535 506 H HA 0.102 4.659 4.556 0.000 0.000 0.273 506 H C 1.524 176.897 175.328 0.076 0.000 0.983 506 H CA 0.356 56.450 56.048 0.076 0.000 1.238 506 H CB 0.307 30.155 29.762 0.144 0.000 1.412 506 H HN 0.512 nan 8.280 nan 0.000 0.562 507 G N 1.358 110.277 108.800 0.198 0.000 2.179 507 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 507 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 507 G C 0.145 175.117 174.900 0.120 0.000 0.977 507 G CA 0.656 45.830 45.100 0.124 0.000 0.641 507 G HN 0.588 nan 8.290 nan 0.000 0.533 508 K N -1.775 118.727 120.400 0.169 0.000 2.685 508 K HA 0.575 4.895 4.320 0.000 0.000 0.290 508 K C -0.978 175.709 176.600 0.145 0.000 1.018 508 K CA -1.009 55.352 56.287 0.123 0.000 0.860 508 K CB 0.728 33.282 32.500 0.090 0.000 1.498 508 K HN 0.157 nan 8.250 nan 0.000 0.390 509 K N 1.834 122.233 120.400 -0.001 0.000 2.171 509 K HA 0.096 4.416 4.320 0.000 0.000 0.274 509 K C -0.801 175.683 176.600 -0.194 0.000 1.110 509 K CA -0.035 56.102 56.287 -0.249 0.000 0.952 509 K CB -0.040 32.271 32.500 -0.315 0.000 1.309 509 K HN 0.623 nan 8.250 nan 0.000 0.414 510 D N 3.714 124.111 120.400 -0.004 0.000 2.788 510 D HA 0.142 4.782 4.640 0.000 0.000 0.289 510 D C -0.566 175.905 176.300 0.284 0.000 1.340 510 D CA -0.481 53.604 54.000 0.143 0.000 0.831 510 D CB -0.554 40.382 40.800 0.225 0.000 1.103 510 D HN 0.267 nan 8.370 nan 0.000 0.476 511 F N -1.100 118.958 119.950 0.180 0.000 2.711 511 F HA 0.803 5.331 4.527 0.000 0.000 0.313 511 F C -1.663 174.282 175.800 0.242 0.000 1.141 511 F CA -2.001 56.101 58.000 0.170 0.000 0.941 511 F CB 1.050 40.077 39.000 0.044 0.000 1.349 511 F HN -0.170 nan 8.300 nan 0.000 0.464 512 F N -0.334 119.761 119.950 0.240 0.000 2.626 512 F HA 0.868 5.395 4.527 0.000 0.000 0.311 512 F C -1.815 174.131 175.800 0.243 0.000 1.088 512 F CA -1.593 56.477 58.000 0.117 0.000 0.949 512 F CB 1.701 40.674 39.000 -0.044 0.000 1.322 512 F HN 0.490 nan 8.300 nan 0.000 0.461 513 I N 3.693 124.417 120.570 0.258 0.000 2.404 513 I HA 0.379 4.549 4.170 0.000 0.000 0.293 513 I C -0.743 175.496 176.117 0.204 0.000 0.992 513 I CA -0.862 60.531 61.300 0.154 0.000 1.149 513 I CB 1.986 40.074 38.000 0.146 0.000 1.315 513 I HN 0.505 nan 8.210 nan 0.000 0.446 514 M N 6.186 125.907 119.600 0.202 0.000 2.227 514 M HA 0.413 4.893 4.480 0.000 0.000 0.335 514 M C -0.833 175.565 176.300 0.162 0.000 1.053 514 M CA -0.428 55.023 55.300 0.250 0.000 0.973 514 M CB 1.216 34.067 32.600 0.418 0.000 1.623 514 M HN 0.704 nan 8.290 nan 0.000 0.434 515 N N -0.117 118.663 118.700 0.133 0.000 3.364 515 N HA 0.259 4.999 4.740 0.000 0.000 0.294 515 N C 0.130 175.686 175.510 0.078 0.000 1.562 515 N CA -0.694 52.409 53.050 0.088 0.000 0.862 515 N CB 0.268 38.792 38.487 0.062 0.000 1.691 515 N HN 0.301 nan 8.380 nan 0.000 0.572 516 S N -0.715 115.017 115.700 0.054 0.000 2.365 516 S HA -0.255 4.216 4.470 0.000 0.000 0.225 516 S C 1.137 175.764 174.600 0.046 0.000 1.039 516 S CA 2.303 60.530 58.200 0.044 0.000 1.033 516 S CB -0.879 62.339 63.200 0.030 0.000 0.887 516 S HN 0.676 nan 8.310 nan 0.000 0.447 517 D N -0.362 120.064 120.400 0.043 0.000 2.123 517 D HA -0.096 4.544 4.640 0.000 0.000 0.196 517 D C 1.960 178.290 176.300 0.049 0.000 0.992 517 D CA 1.882 55.905 54.000 0.039 0.000 0.833 517 D CB -0.411 40.410 40.800 0.034 0.000 0.954 517 D HN 0.410 nan 8.370 nan 0.000 0.455 518 T N -0.119 114.477 114.554 0.069 0.000 2.708 518 T HA -0.110 4.240 4.350 0.000 0.000 0.266 518 T C 2.046 176.794 174.700 0.080 0.000 1.037 518 T CA 1.152 63.302 62.100 0.083 0.000 1.146 518 T CB -0.284 68.659 68.868 0.125 0.000 0.865 518 T HN 0.200 nan 8.240 nan 0.000 0.435 519 I N 0.876 121.496 120.570 0.082 0.000 2.127 519 I HA -0.232 3.938 4.170 0.000 0.000 0.241 519 I C 2.669 178.815 176.117 0.049 0.000 1.075 519 I CA 1.489 62.831 61.300 0.071 0.000 1.334 519 I CB -0.387 37.651 38.000 0.063 0.000 1.040 519 I HN 0.209 nan 8.210 nan 0.000 0.405 520 K N 0.802 121.227 120.400 0.041 0.000 2.032 520 K HA -0.290 4.031 4.320 0.000 0.000 0.209 520 K C 2.239 178.855 176.600 0.027 0.000 1.048 520 K CA 1.833 58.137 56.287 0.029 0.000 0.927 520 K CB -0.161 32.354 32.500 0.025 0.000 0.712 520 K HN 0.308 nan 8.250 nan 0.000 0.441 521 Q N -0.295 119.523 119.800 0.030 0.000 2.170 521 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 521 Q C 1.558 177.572 176.000 0.023 0.000 0.976 521 Q CA 1.786 57.603 55.803 0.024 0.000 0.858 521 Q CB 0.118 28.871 28.738 0.025 0.000 0.907 521 Q HN 0.341 nan 8.270 nan 0.000 0.433 522 T N 0.922 115.495 114.554 0.033 0.000 2.777 522 T HA -0.068 4.282 4.350 0.000 0.000 0.266 522 T C 1.739 176.454 174.700 0.024 0.000 1.040 522 T CA 1.141 63.260 62.100 0.032 0.000 1.141 522 T CB -0.083 68.815 68.868 0.050 0.000 0.868 522 T HN 0.285 nan 8.240 nan 0.000 0.444 523 I N 1.035 121.620 120.570 0.024 0.000 2.315 523 I HA -0.127 4.044 4.170 0.000 0.000 0.248 523 I C 2.501 178.626 176.117 0.013 0.000 1.117 523 I CA 1.322 62.632 61.300 0.018 0.000 1.404 523 I CB -0.488 37.522 38.000 0.018 0.000 1.071 523 I HN 0.338 nan 8.210 nan 0.000 0.419 524 E N 0.933 121.141 120.200 0.013 0.000 2.153 524 E HA -0.153 4.197 4.350 0.000 0.000 0.194 524 E C 1.242 177.846 176.600 0.007 0.000 0.988 524 E CA 0.862 57.268 56.400 0.009 0.000 0.811 524 E CB -0.110 29.596 29.700 0.009 0.000 0.746 524 E HN 0.486 nan 8.360 nan 0.000 0.466 525 N N 0.602 119.306 118.700 0.007 0.000 2.314 525 N HA 0.024 4.764 4.740 0.000 0.000 0.200 525 N C -0.454 175.058 175.510 0.004 0.000 1.135 525 N CA 0.335 53.387 53.050 0.004 0.000 0.835 525 N CB 0.859 39.348 38.487 0.003 0.000 0.989 525 N HN -0.025 nan 8.380 nan 0.000 0.478 526 T N 0.338 114.895 114.554 0.006 0.000 2.867 526 T HA 0.210 4.560 4.350 0.000 0.000 0.282 526 T C 0.315 175.017 174.700 0.004 0.000 1.000 526 T CA -0.209 61.894 62.100 0.005 0.000 1.042 526 T CB 2.152 71.024 68.868 0.007 0.000 0.973 526 T HN -0.153 nan 8.240 nan 0.000 0.465 527 T N 2.844 117.400 114.554 0.002 0.000 2.834 527 T HA 0.489 4.839 4.350 0.000 0.000 0.298 527 T C 0.730 175.432 174.700 0.002 0.000 0.966 527 T CA -0.273 61.828 62.100 0.002 0.000 1.141 527 T CB 0.397 69.265 68.868 0.001 0.000 0.905 527 T HN 0.731 nan 8.240 nan 0.000 0.535 528 G N 0.000 108.801 108.800 0.002 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.101 45.100 0.002 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925