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 3b2u_1_P DATA FIRST_RESID 310 DATA SEQUENCE KKVcNGIGIG EFKDSLSINA TNIKHFKNcT SISGDLHILP VAFRGDSFTH DATA SEQUENCE TPPLDPQELD ILKTVKEITG FLLIQAWPEN RTDLHAFENL EIIRGRTKQH DATA SEQUENCE GQFSLAVVSL NITSLGLRSL KEISDGDVII SGNKNLcYAN TINWKKLFGT DATA SEQUENCE SGQKTKIISN RGENScKATG QVcHALcSPE GcWGPEPRDc VSC 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 310 K HA 0.000 nan 4.320 nan 0.000 0.191 310 K C 0.000 176.614 176.600 0.023 0.000 0.988 310 K CA 0.000 56.299 56.287 0.020 0.000 0.838 310 K CB 0.000 32.511 32.500 0.019 0.000 1.064 311 K N 1.867 122.286 120.400 0.030 0.000 2.656 311 K HA 0.321 4.641 4.320 -0.000 0.000 0.253 311 K C -1.621 175.006 176.600 0.046 0.000 1.002 311 K CA -0.634 55.673 56.287 0.033 0.000 0.880 311 K CB 2.138 34.657 32.500 0.032 0.000 1.232 311 K HN -0.022 nan 8.250 nan 0.000 0.456 312 V N 4.087 124.025 119.914 0.040 0.000 2.509 312 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 312 V C -0.155 175.969 176.094 0.050 0.000 1.047 312 V CA -0.417 61.912 62.300 0.048 0.000 0.952 312 V CB 1.074 32.919 31.823 0.036 0.000 0.988 312 V HN 0.843 nan 8.190 nan 0.000 0.469 313 c N 3.736 122.382 118.600 0.077 0.000 2.898 313 c HA 0.473 5.043 4.570 -0.000 0.000 0.304 313 c C 0.102 174.266 174.090 0.123 0.000 1.237 313 c CA -1.319 55.059 56.329 0.081 0.000 1.529 313 c CB 1.852 44.416 42.510 0.090 0.000 2.021 313 c HN 0.845 nan 8.230 nan 0.000 0.474 314 N N 0.647 119.421 118.700 0.123 0.000 2.416 314 N HA 0.363 5.103 4.740 -0.000 0.000 0.246 314 N C 0.310 176.034 175.510 0.358 0.000 1.260 314 N CA 0.456 53.618 53.050 0.188 0.000 0.897 314 N CB 0.658 39.207 38.487 0.104 0.000 1.110 314 N HN 0.964 nan 8.380 nan 0.000 0.439 315 G N 0.096 109.072 108.800 0.293 0.000 2.521 315 G HA2 0.433 4.393 3.960 -0.000 0.000 0.323 315 G HA3 0.433 4.393 3.960 -0.000 0.000 0.323 315 G C 0.087 175.145 174.900 0.263 0.000 1.211 315 G CA -0.582 44.686 45.100 0.281 0.000 0.979 315 G HN 0.412 nan 8.290 nan 0.000 0.490 316 I N 1.100 121.733 120.570 0.106 0.000 2.668 316 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 316 I C 1.521 177.578 176.117 -0.100 0.000 1.168 316 I CA 1.757 63.045 61.300 -0.019 0.000 1.424 316 I CB 0.105 38.012 38.000 -0.156 0.000 1.377 316 I HN 1.022 nan 8.210 nan 0.000 0.560 317 G N 6.383 115.164 108.800 -0.032 0.000 2.201 317 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.212 317 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.212 317 G C 0.030 174.944 174.900 0.023 0.000 0.994 317 G CA 0.109 45.178 45.100 -0.052 0.000 0.644 317 G HN 0.694 nan 8.290 nan 0.000 0.508 318 I N -3.595 117.020 120.570 0.075 0.000 3.191 318 I HA 0.832 5.002 4.170 -0.000 0.000 0.313 318 I C 1.090 177.218 176.117 0.019 0.000 1.193 318 I CA -0.314 61.014 61.300 0.047 0.000 0.968 318 I CB 1.717 39.742 38.000 0.041 0.000 1.262 318 I HN 1.690 nan 8.210 nan 0.000 0.456 319 G N 2.748 111.521 108.800 -0.046 0.000 2.550 319 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.277 319 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.277 319 G C 0.628 175.404 174.900 -0.208 0.000 1.190 319 G CA 0.677 45.695 45.100 -0.138 0.000 0.971 319 G HN 1.260 nan 8.290 nan 0.000 0.559 320 E N 1.207 121.164 120.200 -0.406 0.000 2.502 320 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 320 E C 1.775 178.132 176.600 -0.404 0.000 1.062 320 E CA 0.960 57.108 56.400 -0.420 0.000 0.867 320 E CB -0.223 29.181 29.700 -0.493 0.000 0.888 320 E HN 0.640 nan 8.360 nan 0.000 0.510 321 F N 1.652 121.549 119.950 -0.089 0.000 2.664 321 F HA 0.225 4.752 4.527 0.000 0.000 0.301 321 F C 1.422 177.192 175.800 -0.050 0.000 1.126 321 F CA -0.087 57.876 58.000 -0.061 0.000 1.373 321 F CB -0.178 38.809 39.000 -0.021 0.000 1.042 321 F HN -0.102 nan 8.300 nan 0.000 0.535 322 K N 0.499 120.925 120.400 0.043 0.000 2.489 322 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 322 K C 0.652 177.265 176.600 0.022 0.000 1.000 322 K CA 0.545 56.843 56.287 0.018 0.000 1.012 322 K CB -0.696 31.794 32.500 -0.017 0.000 0.903 322 K HN 0.495 nan 8.250 nan 0.000 0.485 323 D N -0.569 119.839 120.400 0.012 0.000 3.046 323 D HA -0.131 4.509 4.640 -0.000 0.000 0.210 323 D C -0.433 175.876 176.300 0.015 0.000 1.124 323 D CA 1.823 55.827 54.000 0.008 0.000 0.986 323 D CB -1.279 39.522 40.800 0.002 0.000 1.118 323 D HN 0.564 nan 8.370 nan 0.000 0.416 324 S N -0.190 115.527 115.700 0.029 0.000 2.475 324 S HA 0.397 4.867 4.470 -0.000 0.000 0.281 324 S C 1.542 176.126 174.600 -0.027 0.000 1.198 324 S CA -0.670 57.546 58.200 0.027 0.000 1.063 324 S CB 1.366 64.612 63.200 0.077 0.000 0.972 324 S HN 0.181 nan 8.310 nan 0.000 0.486 325 L N 2.021 123.233 121.223 -0.018 0.000 2.131 325 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 325 L C 1.281 178.122 176.870 -0.048 0.000 1.087 325 L CA 0.658 55.483 54.840 -0.026 0.000 0.767 325 L CB -0.031 42.042 42.059 0.024 0.000 0.917 325 L HN 0.606 nan 8.230 nan 0.000 0.441 326 S N -1.011 114.667 115.700 -0.037 0.000 2.570 326 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 326 S C -0.736 173.820 174.600 -0.072 0.000 1.149 326 S CA -1.005 57.178 58.200 -0.028 0.000 0.837 326 S CB 1.226 64.421 63.200 -0.009 0.000 1.124 326 S HN 0.180 nan 8.310 nan 0.000 0.465 327 I N 2.924 123.431 120.570 -0.104 0.000 2.662 327 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 327 I C -0.103 175.925 176.117 -0.149 0.000 1.161 327 I CA 0.006 61.214 61.300 -0.153 0.000 1.415 327 I CB -0.502 37.352 38.000 -0.243 0.000 1.385 327 I HN 0.649 nan 8.210 nan 0.000 0.552 328 N N 4.419 123.058 118.700 -0.101 0.000 2.831 328 N HA 0.624 5.364 4.740 -0.000 0.000 0.276 328 N C 0.458 175.937 175.510 -0.052 0.000 1.416 328 N CA -0.468 52.520 53.050 -0.105 0.000 0.799 328 N CB 1.104 39.553 38.487 -0.064 0.000 1.554 328 N HN 0.523 nan 8.380 nan 0.000 0.541 329 A N -0.469 122.323 122.820 -0.046 0.000 1.948 329 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 329 A C 1.675 179.283 177.584 0.039 0.000 1.177 329 A CA 2.434 54.466 52.037 -0.008 0.000 0.636 329 A CB -1.634 17.363 19.000 -0.005 0.000 0.815 329 A HN 0.786 nan 8.150 nan 0.000 0.449 330 T N 0.743 115.332 114.554 0.057 0.000 2.857 330 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 330 T C 1.630 176.435 174.700 0.175 0.000 1.048 330 T CA 1.557 63.719 62.100 0.104 0.000 1.139 330 T CB -0.420 68.506 68.868 0.096 0.000 0.874 330 T HN 0.899 nan 8.240 nan 0.000 0.455 331 N N 1.062 119.858 118.700 0.160 0.000 2.409 331 N HA 0.105 4.845 4.740 -0.000 0.000 0.174 331 N C 1.730 177.419 175.510 0.299 0.000 1.037 331 N CA -0.044 53.150 53.050 0.240 0.000 0.898 331 N CB -0.634 37.925 38.487 0.120 0.000 1.010 331 N HN 0.135 nan 8.380 nan 0.000 0.445 332 I N 1.558 122.245 120.570 0.196 0.000 2.185 332 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 332 I C 2.347 178.593 176.117 0.216 0.000 1.088 332 I CA 1.992 63.404 61.300 0.188 0.000 1.347 332 I CB -1.024 36.998 38.000 0.036 0.000 1.041 332 I HN 0.483 nan 8.210 nan 0.000 0.415 333 K N -0.363 120.118 120.400 0.135 0.000 2.280 333 K HA -0.191 4.129 4.320 -0.000 0.000 0.202 333 K C 1.783 178.359 176.600 -0.040 0.000 1.047 333 K CA 1.511 57.811 56.287 0.021 0.000 0.942 333 K CB -1.314 31.147 32.500 -0.065 0.000 0.739 333 K HN 0.628 nan 8.250 nan 0.000 0.457 334 H N -1.996 117.125 119.070 0.086 0.000 2.551 334 H HA 0.147 4.703 4.556 -0.000 0.000 0.266 334 H C 0.482 175.739 175.328 -0.119 0.000 0.977 334 H CA 0.514 56.566 56.048 0.008 0.000 1.163 334 H CB 0.161 29.974 29.762 0.085 0.000 1.381 334 H HN 0.503 nan 8.280 nan 0.000 0.581 335 F N 1.351 121.367 119.950 0.110 0.000 2.693 335 F HA 0.124 4.651 4.527 0.000 0.000 0.303 335 F C 1.517 177.332 175.800 0.024 0.000 1.097 335 F CA -0.163 57.870 58.000 0.055 0.000 1.330 335 F CB 0.087 39.078 39.000 -0.015 0.000 1.067 335 F HN -0.098 nan 8.300 nan 0.000 0.565 336 K N 0.934 121.414 120.400 0.132 0.000 2.447 336 K HA 0.081 4.401 4.320 -0.000 0.000 0.281 336 K C 0.750 177.384 176.600 0.057 0.000 1.031 336 K CA 0.286 56.614 56.287 0.068 0.000 1.019 336 K CB -0.935 31.575 32.500 0.017 0.000 0.918 336 K HN 0.475 nan 8.250 nan 0.000 0.476 337 N N -0.926 117.805 118.700 0.051 0.000 2.800 337 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 337 N C -0.440 175.107 175.510 0.061 0.000 1.078 337 N CA 0.990 54.065 53.050 0.042 0.000 0.804 337 N CB -2.692 35.810 38.487 0.026 0.000 1.135 337 N HN 0.708 nan 8.380 nan 0.000 0.565 338 c N 1.176 119.836 118.600 0.100 0.000 2.632 338 c HA 0.325 4.895 4.570 -0.000 0.000 0.415 338 c C 2.255 176.404 174.090 0.098 0.000 1.332 338 c CA 0.289 56.691 56.329 0.122 0.000 1.874 338 c CB 0.342 42.983 42.510 0.219 0.000 2.596 338 c HN 0.553 nan 8.230 nan 0.000 0.590 339 T N -0.960 113.642 114.554 0.079 0.000 3.018 339 T HA 0.083 4.433 4.350 -0.000 0.000 0.246 339 T C 0.545 175.288 174.700 0.071 0.000 1.026 339 T CA 0.164 62.302 62.100 0.063 0.000 1.081 339 T CB 0.114 69.008 68.868 0.044 0.000 0.970 339 T HN 0.499 nan 8.240 nan 0.000 0.475 340 S N 2.085 117.833 115.700 0.080 0.000 2.640 340 S HA 0.579 5.049 4.470 -0.000 0.000 0.320 340 S C -0.676 173.987 174.600 0.105 0.000 1.097 340 S CA -0.757 57.490 58.200 0.079 0.000 1.092 340 S CB 0.665 63.902 63.200 0.061 0.000 0.988 340 S HN 0.258 nan 8.310 nan 0.000 0.470 341 I N 3.143 123.781 120.570 0.114 0.000 2.337 341 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 341 I C 0.838 177.013 176.117 0.096 0.000 1.046 341 I CA -0.147 61.236 61.300 0.137 0.000 1.324 341 I CB 0.794 38.878 38.000 0.140 0.000 1.409 341 I HN 0.489 nan 8.210 nan 0.000 0.494 342 S N 5.704 121.463 115.700 0.099 0.000 2.642 342 S HA 0.646 5.116 4.470 -0.000 0.000 0.309 342 S C 0.329 174.970 174.600 0.069 0.000 1.125 342 S CA 0.355 58.598 58.200 0.071 0.000 1.055 342 S CB -0.564 62.673 63.200 0.062 0.000 1.157 342 S HN 1.093 nan 8.310 nan 0.000 0.513 343 G N 4.104 112.930 108.800 0.044 0.000 2.250 343 G HA2 0.026 3.986 3.960 -0.000 0.000 0.252 343 G HA3 0.026 3.986 3.960 -0.000 0.000 0.252 343 G C -1.833 173.029 174.900 -0.063 0.000 1.325 343 G CA -0.599 44.508 45.100 0.011 0.000 1.091 343 G HN 0.544 nan 8.290 nan 0.000 0.476 344 D N -0.421 119.888 120.400 -0.152 0.000 2.506 344 D HA 0.727 5.367 4.640 -0.000 0.000 0.254 344 D C -0.421 175.780 176.300 -0.166 0.000 1.089 344 D CA -0.342 53.437 54.000 -0.368 0.000 1.050 344 D CB 2.099 42.336 40.800 -0.939 0.000 1.221 344 D HN 0.380 nan 8.370 nan 0.000 0.589 345 L N 0.799 121.913 121.223 -0.182 0.000 2.439 345 L HA 0.227 4.567 4.340 -0.000 0.000 0.270 345 L C -1.412 175.505 176.870 0.079 0.000 0.972 345 L CA -0.644 54.186 54.840 -0.017 0.000 0.836 345 L CB 1.644 43.672 42.059 -0.051 0.000 1.255 345 L HN 0.264 nan 8.230 nan 0.000 0.404 346 H N 4.479 123.494 119.070 -0.091 0.000 2.481 346 H HA 0.559 5.115 4.556 -0.000 0.000 0.333 346 H C -0.608 174.724 175.328 0.007 0.000 1.066 346 H CA -0.453 55.593 56.048 -0.003 0.000 1.209 346 H CB 1.595 31.369 29.762 0.019 0.000 1.445 346 H HN 0.345 nan 8.280 nan 0.000 0.488 347 I N 5.178 125.846 120.570 0.164 0.000 2.420 347 I HA 0.270 4.440 4.170 -0.000 0.000 0.282 347 I C -0.724 175.503 176.117 0.183 0.000 1.019 347 I CA -0.260 61.138 61.300 0.164 0.000 1.130 347 I CB 0.777 38.946 38.000 0.281 0.000 1.262 347 I HN 0.251 nan 8.210 nan 0.000 0.454 348 L N 6.657 127.952 121.223 0.120 0.000 2.323 348 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 348 L C -1.779 175.176 176.870 0.141 0.000 1.012 348 L CA -1.801 53.121 54.840 0.137 0.000 0.820 348 L CB 1.531 43.657 42.059 0.111 0.000 1.334 348 L HN 0.166 nan 8.230 nan 0.000 0.427 349 P HA -0.206 nan 4.420 nan 0.000 0.216 349 P C 1.712 179.094 177.300 0.137 0.000 1.157 349 P CA 0.984 64.216 63.100 0.219 0.000 0.880 349 P CB 0.261 32.053 31.700 0.152 0.000 0.791 350 V N -0.405 119.551 119.914 0.070 0.000 2.794 350 V HA -0.295 3.825 4.120 -0.000 0.000 0.260 350 V C 2.011 178.081 176.094 -0.041 0.000 1.103 350 V CA 2.242 64.559 62.300 0.028 0.000 1.125 350 V CB -1.347 30.495 31.823 0.032 0.000 0.702 350 V HN 0.084 nan 8.190 nan 0.000 0.494 351 A N -0.974 121.762 122.820 -0.140 0.000 1.929 351 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 351 A C 1.837 179.144 177.584 -0.461 0.000 1.176 351 A CA 1.810 53.622 52.037 -0.375 0.000 0.628 351 A CB -0.555 18.068 19.000 -0.628 0.000 0.816 351 A HN 0.626 nan 8.150 nan 0.000 0.444 352 F N -1.483 118.470 119.950 0.005 0.000 2.656 352 F HA 0.194 4.721 4.527 0.000 0.000 0.291 352 F C 2.223 178.017 175.800 -0.010 0.000 1.122 352 F CA 0.700 58.691 58.000 -0.014 0.000 1.427 352 F CB 0.168 39.154 39.000 -0.023 0.000 1.125 352 F HN 0.120 nan 8.300 nan 0.000 0.583 353 R N 1.066 121.647 120.500 0.134 0.000 2.100 353 R HA 0.286 4.626 4.340 -0.000 0.000 0.220 353 R C 0.848 177.167 176.300 0.032 0.000 1.091 353 R CA 1.089 57.234 56.100 0.076 0.000 0.986 353 R CB -0.419 29.919 30.300 0.064 0.000 0.888 353 R HN 0.232 nan 8.270 nan 0.000 0.444 354 G N -0.346 108.459 108.800 0.008 0.000 2.756 354 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.678 354 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.678 354 G C -1.483 173.408 174.900 -0.014 0.000 1.349 354 G CA -0.151 44.945 45.100 -0.006 0.000 0.847 354 G HN 0.404 nan 8.290 nan 0.000 0.548 355 D N -1.472 118.916 120.400 -0.020 0.000 2.966 355 D HA 0.621 5.261 4.640 -0.000 0.000 0.222 355 D C 1.241 177.495 176.300 -0.075 0.000 1.292 355 D CA 0.586 54.559 54.000 -0.044 0.000 0.907 355 D CB 1.547 42.344 40.800 -0.005 0.000 1.621 355 D HN 0.802 nan 8.370 nan 0.000 0.557 356 S N 2.533 118.131 115.700 -0.170 0.000 2.345 356 S HA -0.102 4.368 4.470 -0.000 0.000 0.219 356 S C 1.968 176.423 174.600 -0.242 0.000 1.031 356 S CA 0.518 58.597 58.200 -0.203 0.000 0.984 356 S CB -0.720 62.315 63.200 -0.276 0.000 0.874 356 S HN 0.531 nan 8.310 nan 0.000 0.451 357 F N 3.042 122.907 119.950 -0.141 0.000 2.063 357 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 357 F C 2.854 178.431 175.800 -0.372 0.000 1.109 357 F CA 1.494 59.374 58.000 -0.200 0.000 1.212 357 F CB -0.916 38.019 39.000 -0.108 0.000 0.973 357 F HN 0.420 nan 8.300 nan 0.000 0.480 358 T N -3.601 110.918 114.554 -0.058 0.000 3.206 358 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 358 T C -0.042 174.609 174.700 -0.083 0.000 1.042 358 T CA -0.116 61.930 62.100 -0.090 0.000 0.931 358 T CB -0.714 68.169 68.868 0.025 0.000 1.029 358 T HN 0.393 nan 8.240 nan 0.000 0.564 359 H N 0.312 119.417 119.070 0.059 0.000 2.626 359 H HA -0.118 4.438 4.556 -0.000 0.000 0.317 359 H C -0.632 174.711 175.328 0.026 0.000 1.140 359 H CA 1.085 57.153 56.048 0.033 0.000 1.134 359 H CB -2.493 27.289 29.762 0.034 0.000 1.486 359 H HN 0.423 nan 8.280 nan 0.000 0.417 360 T N 3.315 117.916 114.554 0.079 0.000 2.756 360 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 360 T C -1.854 172.865 174.700 0.032 0.000 0.985 360 T CA -1.160 60.971 62.100 0.052 0.000 0.955 360 T CB 2.480 71.365 68.868 0.027 0.000 0.930 360 T HN 0.136 nan 8.240 nan 0.000 0.451 361 P HA 0.327 nan 4.420 nan 0.000 0.274 361 P C -2.792 174.511 177.300 0.005 0.000 1.246 361 P CA -1.862 61.249 63.100 0.019 0.000 0.795 361 P CB -0.436 31.277 31.700 0.021 0.000 1.006 362 P HA 0.124 nan 4.420 nan 0.000 0.271 362 P C -0.385 176.914 177.300 -0.001 0.000 1.218 362 P CA -0.159 62.947 63.100 0.009 0.000 0.780 362 P CB 0.192 31.912 31.700 0.034 0.000 0.901 363 L N 2.696 123.902 121.223 -0.029 0.000 2.349 363 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 363 L C 0.127 177.021 176.870 0.039 0.000 1.115 363 L CA -0.096 54.718 54.840 -0.044 0.000 0.820 363 L CB -0.085 41.857 42.059 -0.194 0.000 1.135 363 L HN 0.244 nan 8.230 nan 0.000 0.445 364 D N 6.546 126.957 120.400 0.018 0.000 2.358 364 D HA 0.107 4.747 4.640 -0.000 0.000 0.258 364 D C -1.751 174.565 176.300 0.026 0.000 1.223 364 D CA -1.599 52.413 54.000 0.021 0.000 0.886 364 D CB 1.634 42.434 40.800 0.000 0.000 1.120 364 D HN 0.419 nan 8.370 nan 0.000 0.482 365 P HA -0.181 nan 4.420 nan 0.000 0.217 365 P C 1.152 178.409 177.300 -0.072 0.000 1.148 365 P CA 1.108 64.191 63.100 -0.029 0.000 0.834 365 P CB 0.308 31.933 31.700 -0.125 0.000 0.783 366 Q N -0.589 119.179 119.800 -0.052 0.000 2.297 366 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 366 Q C 1.824 177.801 176.000 -0.038 0.000 0.962 366 Q CA 1.006 56.781 55.803 -0.047 0.000 0.879 366 Q CB -0.506 28.211 28.738 -0.034 0.000 0.947 366 Q HN 0.492 nan 8.270 nan 0.000 0.462 367 E N 0.722 120.902 120.200 -0.034 0.000 2.268 367 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 367 E C 2.077 178.646 176.600 -0.051 0.000 0.995 367 E CA 0.232 56.612 56.400 -0.033 0.000 0.836 367 E CB -0.109 29.576 29.700 -0.025 0.000 0.763 367 E HN 0.367 nan 8.360 nan 0.000 0.491 368 L N 1.451 122.634 121.223 -0.067 0.000 2.270 368 L HA -0.216 4.124 4.340 -0.000 0.000 0.217 368 L C 1.578 178.385 176.870 -0.105 0.000 1.107 368 L CA 0.960 55.744 54.840 -0.093 0.000 0.772 368 L CB -0.337 41.642 42.059 -0.132 0.000 0.902 368 L HN 0.003 nan 8.230 nan 0.000 0.439 369 D N -0.037 120.323 120.400 -0.068 0.000 2.363 369 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 369 D C 1.984 178.242 176.300 -0.069 0.000 0.994 369 D CA 0.755 54.721 54.000 -0.056 0.000 0.890 369 D CB 0.075 40.870 40.800 -0.008 0.000 0.906 369 D HN 0.534 nan 8.370 nan 0.000 0.530 370 I N -2.110 118.422 120.570 -0.064 0.000 2.830 370 I HA -0.088 4.082 4.170 -0.000 0.000 0.263 370 I C 1.701 177.778 176.117 -0.067 0.000 1.230 370 I CA 0.888 62.163 61.300 -0.043 0.000 1.480 370 I CB -0.400 37.596 38.000 -0.006 0.000 1.095 370 I HN -0.160 nan 8.210 nan 0.000 0.455 371 L N 0.487 121.620 121.223 -0.149 0.000 2.551 371 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 371 L C 2.280 179.033 176.870 -0.196 0.000 1.153 371 L CA 0.681 55.391 54.840 -0.217 0.000 0.851 371 L CB -0.693 41.095 42.059 -0.451 0.000 0.959 371 L HN 0.234 nan 8.230 nan 0.000 0.451 372 K N -0.028 120.277 120.400 -0.158 0.000 2.281 372 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 372 K C 1.981 178.540 176.600 -0.068 0.000 1.046 372 K CA 1.816 58.029 56.287 -0.124 0.000 0.938 372 K CB -0.171 32.266 32.500 -0.105 0.000 0.737 372 K HN 0.465 nan 8.250 nan 0.000 0.458 373 T N -2.005 112.526 114.554 -0.038 0.000 3.100 373 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 373 T C 0.756 175.466 174.700 0.016 0.000 1.118 373 T CA -0.261 61.835 62.100 -0.007 0.000 1.058 373 T CB -0.058 68.814 68.868 0.007 0.000 0.953 373 T HN -0.219 nan 8.240 nan 0.000 0.515 374 V N 2.569 122.496 119.914 0.022 0.000 2.485 374 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 374 V C 1.079 177.211 176.094 0.063 0.000 1.022 374 V CA 0.337 62.675 62.300 0.064 0.000 1.067 374 V CB 0.567 32.450 31.823 0.099 0.000 0.967 374 V HN 0.464 nan 8.190 nan 0.000 0.479 375 K N 2.994 123.429 120.400 0.057 0.000 2.387 375 K HA 0.250 4.570 4.320 -0.000 0.000 0.197 375 K C 0.543 177.171 176.600 0.046 0.000 1.127 375 K CA 0.051 56.363 56.287 0.042 0.000 0.950 375 K CB 1.069 33.587 32.500 0.030 0.000 1.017 375 K HN 0.707 nan 8.250 nan 0.000 0.519 376 E N 1.310 121.543 120.200 0.056 0.000 2.248 376 E HA 0.374 4.724 4.350 -0.000 0.000 0.267 376 E C -1.429 175.207 176.600 0.060 0.000 0.877 376 E CA -0.464 55.968 56.400 0.053 0.000 0.759 376 E CB 1.582 31.311 29.700 0.049 0.000 1.182 376 E HN 0.009 nan 8.360 nan 0.000 0.418 377 I N 3.787 124.386 120.570 0.049 0.000 2.418 377 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 377 I C 1.388 177.529 176.117 0.041 0.000 1.008 377 I CA -0.433 60.891 61.300 0.041 0.000 1.104 377 I CB 1.950 39.960 38.000 0.015 0.000 1.264 377 I HN 0.689 nan 8.210 nan 0.000 0.438 378 T N 1.280 115.859 114.554 0.041 0.000 2.985 378 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 378 T C 1.084 175.813 174.700 0.049 0.000 1.076 378 T CA 0.734 62.861 62.100 0.045 0.000 1.135 378 T CB 0.074 68.969 68.868 0.045 0.000 0.890 378 T HN 0.659 nan 8.240 nan 0.000 0.480 379 G N 1.282 110.096 108.800 0.024 0.000 3.022 379 G HA2 0.544 4.504 3.960 -0.000 0.000 0.157 379 G HA3 0.544 4.504 3.960 -0.000 0.000 0.157 379 G C -0.346 174.607 174.900 0.089 0.000 1.468 379 G CA -0.747 44.369 45.100 0.027 0.000 1.058 379 G HN 0.539 nan 8.290 nan 0.000 0.581 380 F N -1.736 118.221 119.950 0.011 0.000 2.497 380 F HA 0.799 5.326 4.527 -0.000 0.000 0.331 380 F C -0.822 174.940 175.800 -0.063 0.000 1.060 380 F CA -1.744 56.239 58.000 -0.027 0.000 0.989 380 F CB 1.569 40.544 39.000 -0.041 0.000 1.245 380 F HN 0.318 nan 8.300 nan 0.000 0.486 381 L N 3.302 124.593 121.223 0.115 0.000 2.343 381 L HA 0.631 4.971 4.340 -0.000 0.000 0.278 381 L C -1.699 175.181 176.870 0.016 0.000 0.996 381 L CA -0.871 53.937 54.840 -0.052 0.000 0.831 381 L CB 1.287 43.211 42.059 -0.224 0.000 1.232 381 L HN 0.798 nan 8.230 nan 0.000 0.413 382 L N 6.790 128.019 121.223 0.010 0.000 2.342 382 L HA 0.652 4.992 4.340 -0.000 0.000 0.276 382 L C -1.323 175.540 176.870 -0.011 0.000 0.997 382 L CA -0.023 54.814 54.840 -0.004 0.000 0.838 382 L CB 1.175 43.231 42.059 -0.004 0.000 1.224 382 L HN 0.573 nan 8.230 nan 0.000 0.416 383 I N 5.705 126.259 120.570 -0.026 0.000 2.390 383 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 383 I C 0.271 176.421 176.117 0.054 0.000 1.016 383 I CA -0.088 61.237 61.300 0.041 0.000 1.151 383 I CB 1.470 39.455 38.000 -0.025 0.000 1.293 383 I HN 0.705 nan 8.210 nan 0.000 0.458 384 Q N 5.363 125.233 119.800 0.116 0.000 2.135 384 Q HA 0.691 5.031 4.340 -0.000 0.000 0.231 384 Q C -0.384 175.722 176.000 0.177 0.000 0.817 384 Q CA -0.416 55.452 55.803 0.109 0.000 1.073 384 Q CB 1.473 30.252 28.738 0.068 0.000 1.176 384 Q HN 0.591 nan 8.270 nan 0.000 0.478 385 A N 1.053 124.046 122.820 0.288 0.000 2.577 385 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 385 A C -2.380 175.520 177.584 0.527 0.000 1.060 385 A CA -0.562 51.687 52.037 0.352 0.000 0.697 385 A CB 1.453 20.700 19.000 0.412 0.000 1.281 385 A HN 0.374 nan 8.150 nan 0.000 0.402 386 W N 3.488 124.754 121.300 -0.057 0.000 3.479 386 W HA 0.442 5.102 4.660 -0.000 0.000 0.304 386 W C -2.939 173.301 176.519 -0.465 0.000 1.243 386 W CA -1.741 55.480 57.345 -0.208 0.000 1.202 386 W CB 1.999 31.445 29.460 -0.024 0.000 1.346 386 W HN 0.616 nan 8.180 nan 0.000 0.539 387 P HA -0.012 nan 4.420 nan 0.000 0.262 387 P C 0.277 177.370 177.300 -0.346 0.000 1.199 387 P CA 0.853 63.498 63.100 -0.758 0.000 0.763 387 P CB 0.805 32.045 31.700 -0.766 0.000 0.790 388 E N 2.374 122.452 120.200 -0.204 0.000 2.265 388 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 388 E C 1.164 177.747 176.600 -0.029 0.000 0.996 388 E CA 1.053 57.415 56.400 -0.064 0.000 0.832 388 E CB -0.069 29.600 29.700 -0.052 0.000 0.756 388 E HN 0.518 nan 8.360 nan 0.000 0.491 389 N N 0.061 118.720 118.700 -0.068 0.000 2.251 389 N HA 0.013 4.753 4.740 -0.000 0.000 0.217 389 N C -0.455 175.040 175.510 -0.025 0.000 1.124 389 N CA -0.012 53.015 53.050 -0.038 0.000 0.843 389 N CB 0.284 38.741 38.487 -0.050 0.000 1.024 389 N HN -0.118 nan 8.380 nan 0.000 0.501 390 R N -0.197 120.303 120.500 -0.001 0.000 2.346 390 R HA 0.261 4.601 4.340 -0.000 0.000 0.311 390 R C 0.918 177.336 176.300 0.198 0.000 0.983 390 R CA -0.144 56.010 56.100 0.090 0.000 0.880 390 R CB 1.111 31.474 30.300 0.105 0.000 1.100 390 R HN 0.275 nan 8.270 nan 0.000 0.453 391 T N -2.074 112.568 114.554 0.146 0.000 3.100 391 T HA 0.029 4.379 4.350 -0.000 0.000 0.253 391 T C 0.210 175.001 174.700 0.152 0.000 1.118 391 T CA 0.265 62.445 62.100 0.133 0.000 1.058 391 T CB -0.233 68.685 68.868 0.084 0.000 0.953 391 T HN 0.678 nan 8.240 nan 0.000 0.515 392 D N -0.179 120.346 120.400 0.207 0.000 2.692 392 D HA 0.212 4.852 4.640 -0.000 0.000 0.303 392 D C -0.722 175.703 176.300 0.208 0.000 1.278 392 D CA -1.053 53.041 54.000 0.157 0.000 0.852 392 D CB 0.264 41.143 40.800 0.132 0.000 1.375 392 D HN 0.100 nan 8.370 nan 0.000 0.453 393 L N 1.308 122.563 121.223 0.054 0.000 2.990 393 L HA 0.195 4.535 4.340 -0.000 0.000 0.231 393 L C 1.620 178.629 176.870 0.231 0.000 1.341 393 L CA -0.471 54.376 54.840 0.013 0.000 1.208 393 L CB -0.627 41.304 42.059 -0.214 0.000 1.571 393 L HN 0.450 nan 8.230 nan 0.000 0.453 394 H N 1.618 120.811 119.070 0.205 0.000 2.394 394 H HA -0.252 4.304 4.556 -0.000 0.000 0.297 394 H C 1.971 177.336 175.328 0.063 0.000 1.113 394 H CA 1.768 57.884 56.048 0.113 0.000 1.277 394 H CB 0.583 30.411 29.762 0.111 0.000 1.370 394 H HN 0.614 nan 8.280 nan 0.000 0.506 395 A N 0.009 122.916 122.820 0.146 0.000 2.131 395 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 395 A C 1.560 178.920 177.584 -0.373 0.000 1.158 395 A CA 1.050 53.009 52.037 -0.129 0.000 0.665 395 A CB -0.761 18.154 19.000 -0.141 0.000 0.795 395 A HN 0.403 nan 8.150 nan 0.000 0.460 396 F N -0.125 119.817 119.950 -0.013 0.000 2.647 396 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 396 F C 1.858 177.563 175.800 -0.159 0.000 1.106 396 F CA 0.262 58.210 58.000 -0.086 0.000 1.313 396 F CB 0.250 39.188 39.000 -0.104 0.000 1.007 396 F HN 0.475 nan 8.300 nan 0.000 0.536 397 E N -0.092 120.059 120.200 -0.083 0.000 2.265 397 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 397 E C 0.859 177.377 176.600 -0.138 0.000 0.996 397 E CA 1.260 57.561 56.400 -0.165 0.000 0.832 397 E CB -0.226 29.313 29.700 -0.269 0.000 0.756 397 E HN 0.383 nan 8.360 nan 0.000 0.491 398 N N 0.687 119.333 118.700 -0.089 0.000 2.236 398 N HA 0.058 4.798 4.740 -0.000 0.000 0.196 398 N C 0.150 175.644 175.510 -0.028 0.000 1.114 398 N CA -0.178 52.835 53.050 -0.062 0.000 0.859 398 N CB 0.409 38.864 38.487 -0.052 0.000 0.982 398 N HN 0.172 nan 8.380 nan 0.000 0.493 399 L N 2.061 123.283 121.223 -0.002 0.000 2.499 399 L HA -0.012 4.328 4.340 -0.000 0.000 0.273 399 L C 1.027 177.880 176.870 -0.029 0.000 1.195 399 L CA 0.902 55.752 54.840 0.017 0.000 0.882 399 L CB 0.426 42.518 42.059 0.054 0.000 1.133 399 L HN 0.041 nan 8.230 nan 0.000 0.483 400 E N 4.471 124.669 120.200 -0.003 0.000 2.391 400 E HA 0.316 4.666 4.350 -0.000 0.000 0.206 400 E C -0.568 176.046 176.600 0.023 0.000 0.851 400 E CA 0.248 56.648 56.400 0.001 0.000 1.059 400 E CB 0.607 30.313 29.700 0.009 0.000 1.065 400 E HN 0.578 nan 8.360 nan 0.000 0.512 401 I N 1.697 122.286 120.570 0.032 0.000 2.548 401 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 401 I C -1.043 175.104 176.117 0.050 0.000 1.103 401 I CA -0.514 60.816 61.300 0.050 0.000 1.049 401 I CB 2.333 40.363 38.000 0.050 0.000 1.232 401 I HN -0.107 nan 8.210 nan 0.000 0.429 402 I N 5.938 126.547 120.570 0.066 0.000 2.359 402 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 402 I C 1.163 177.330 176.117 0.085 0.000 1.018 402 I CA -0.516 60.824 61.300 0.066 0.000 1.173 402 I CB 1.276 39.315 38.000 0.065 0.000 1.326 402 I HN 0.616 nan 8.210 nan 0.000 0.462 403 R N 4.120 124.664 120.500 0.073 0.000 2.153 403 R HA 0.078 4.418 4.340 -0.000 0.000 0.218 403 R C 1.337 177.682 176.300 0.076 0.000 1.072 403 R CA 0.636 56.780 56.100 0.073 0.000 0.990 403 R CB -0.103 30.233 30.300 0.060 0.000 0.889 403 R HN 0.959 nan 8.270 nan 0.000 0.452 404 G N 1.943 110.795 108.800 0.086 0.000 2.323 404 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 404 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 404 G C 0.609 175.559 174.900 0.084 0.000 1.040 404 G CA 0.564 45.725 45.100 0.101 0.000 0.942 404 G HN 0.360 nan 8.290 nan 0.000 0.506 405 R N -1.008 119.541 120.500 0.081 0.000 2.153 405 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 405 R C 1.340 177.690 176.300 0.084 0.000 1.072 405 R CA 1.277 57.416 56.100 0.066 0.000 0.990 405 R CB 0.243 30.577 30.300 0.056 0.000 0.889 405 R HN 0.389 nan 8.270 nan 0.000 0.452 406 T N 0.753 115.388 114.554 0.134 0.000 2.807 406 T HA 0.381 4.730 4.350 -0.000 0.000 0.279 406 T C -1.076 173.837 174.700 0.356 0.000 0.993 406 T CA -0.666 61.553 62.100 0.197 0.000 0.970 406 T CB 1.228 70.207 68.868 0.185 0.000 0.950 406 T HN -0.079 nan 8.240 nan 0.000 0.441 407 K N 3.136 123.661 120.400 0.209 0.000 2.375 407 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 407 K C -0.533 175.801 176.600 -0.444 0.000 0.942 407 K CA -0.978 55.292 56.287 -0.028 0.000 0.806 407 K CB 2.171 34.623 32.500 -0.080 0.000 1.227 407 K HN 0.534 nan 8.250 nan 0.000 0.430 408 Q N 2.340 121.529 119.800 -1.019 0.000 2.314 408 Q HA 0.007 4.347 4.340 -0.000 0.000 0.258 408 Q C -0.576 175.216 176.000 -0.346 0.000 0.954 408 Q CA 0.315 55.508 55.803 -1.017 0.000 0.890 408 Q CB 0.369 28.395 28.738 -1.188 0.000 1.210 408 Q HN 0.620 nan 8.270 nan 0.000 0.410 409 H N 2.154 121.115 119.070 -0.182 0.000 2.690 409 H HA -0.239 4.317 4.556 -0.000 0.000 0.309 409 H C 1.013 176.279 175.328 -0.103 0.000 1.138 409 H CA 1.124 57.127 56.048 -0.074 0.000 1.142 409 H CB -1.678 28.087 29.762 0.005 0.000 1.410 409 H HN 1.057 nan 8.280 nan 0.000 0.409 410 G N -0.423 108.349 108.800 -0.048 0.000 2.205 410 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.269 410 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.269 410 G C 0.872 175.674 174.900 -0.162 0.000 0.977 410 G CA 1.641 46.693 45.100 -0.080 0.000 0.652 410 G HN 0.636 nan 8.290 nan 0.000 0.539 411 Q N -1.579 118.071 119.800 -0.251 0.000 2.586 411 Q HA 0.473 4.813 4.340 -0.000 0.000 0.243 411 Q C 0.244 175.895 176.000 -0.583 0.000 0.846 411 Q CA -0.233 55.263 55.803 -0.512 0.000 0.959 411 Q CB 0.573 28.816 28.738 -0.825 0.000 1.227 411 Q HN 0.390 nan 8.270 nan 0.000 0.611 412 F N 1.313 121.154 119.950 -0.182 0.000 2.404 412 F HA 0.285 4.812 4.527 -0.000 0.000 0.339 412 F C 1.079 176.774 175.800 -0.175 0.000 1.105 412 F CA -0.305 57.588 58.000 -0.178 0.000 1.087 412 F CB 1.921 40.818 39.000 -0.173 0.000 1.143 412 F HN 0.120 nan 8.300 nan 0.000 0.491 413 S N 1.537 117.297 115.700 0.100 0.000 2.497 413 S HA 0.293 4.763 4.470 -0.000 0.000 0.218 413 S C -0.215 174.469 174.600 0.140 0.000 1.023 413 S CA -0.116 58.164 58.200 0.132 0.000 0.913 413 S CB 0.273 63.536 63.200 0.105 0.000 0.800 413 S HN 0.441 nan 8.310 nan 0.000 0.505 414 L N 1.374 122.656 121.223 0.098 0.000 2.439 414 L HA 0.832 5.172 4.340 -0.000 0.000 0.270 414 L C -1.321 175.528 176.870 -0.035 0.000 0.972 414 L CA -0.753 54.105 54.840 0.030 0.000 0.836 414 L CB 1.530 43.609 42.059 0.033 0.000 1.255 414 L HN 0.189 nan 8.230 nan 0.000 0.404 415 A N 4.854 127.629 122.820 -0.076 0.000 2.375 415 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 415 A C -1.652 175.858 177.584 -0.123 0.000 1.066 415 A CA -0.489 51.461 52.037 -0.146 0.000 0.722 415 A CB 1.657 20.545 19.000 -0.186 0.000 1.206 415 A HN 0.508 nan 8.150 nan 0.000 0.435 416 V N 3.077 122.916 119.914 -0.125 0.000 2.380 416 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 416 V C -0.518 175.525 176.094 -0.085 0.000 1.015 416 V CA -0.562 61.676 62.300 -0.102 0.000 0.834 416 V CB 1.357 33.123 31.823 -0.094 0.000 1.009 416 V HN 0.990 nan 8.190 nan 0.000 0.428 417 V N 5.404 125.283 119.914 -0.059 0.000 2.380 417 V HA 0.597 4.717 4.120 -0.000 0.000 0.286 417 V C 0.367 176.458 176.094 -0.006 0.000 1.015 417 V CA 0.301 62.575 62.300 -0.044 0.000 0.834 417 V CB 1.391 33.179 31.823 -0.059 0.000 1.009 417 V HN 1.597 nan 8.190 nan 0.000 0.428 418 S N 5.607 121.304 115.700 -0.005 0.000 3.527 418 S HA -0.151 4.319 4.470 -0.000 0.000 0.409 418 S C -0.458 174.166 174.600 0.039 0.000 0.900 418 S CA 1.406 59.615 58.200 0.015 0.000 1.320 418 S CB -2.417 60.791 63.200 0.014 0.000 0.915 418 S HN 1.055 nan 8.310 nan 0.000 0.575 419 L N 0.568 121.816 121.223 0.041 0.000 2.397 419 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 419 L C 1.751 178.665 176.870 0.075 0.000 1.040 419 L CA -0.944 53.943 54.840 0.078 0.000 0.800 419 L CB 0.337 42.434 42.059 0.063 0.000 1.324 419 L HN 0.375 nan 8.230 nan 0.000 0.469 420 N N -0.143 118.621 118.700 0.107 0.000 2.336 420 N HA 0.127 4.867 4.740 -0.000 0.000 0.189 420 N C 0.352 175.921 175.510 0.098 0.000 1.113 420 N CA -0.221 52.882 53.050 0.088 0.000 0.858 420 N CB -0.100 38.432 38.487 0.076 0.000 0.970 420 N HN 0.483 nan 8.380 nan 0.000 0.471 421 I N -1.307 119.330 120.570 0.113 0.000 3.003 421 I HA -0.009 4.161 4.170 -0.000 0.000 0.294 421 I C 1.026 177.206 176.117 0.104 0.000 1.237 421 I CA 0.376 61.743 61.300 0.111 0.000 1.417 421 I CB 0.655 38.693 38.000 0.064 0.000 1.340 421 I HN 0.024 nan 8.210 nan 0.000 0.594 422 T N -0.095 114.535 114.554 0.126 0.000 3.023 422 T HA 0.272 4.622 4.350 -0.000 0.000 0.253 422 T C 0.464 175.314 174.700 0.249 0.000 1.038 422 T CA 0.250 62.446 62.100 0.159 0.000 0.962 422 T CB -0.321 68.640 68.868 0.154 0.000 1.018 422 T HN 0.968 nan 8.240 nan 0.000 0.521 423 S N -0.480 115.339 115.700 0.199 0.000 2.565 423 S HA 0.586 5.056 4.470 -0.000 0.000 0.269 423 S C 0.255 174.944 174.600 0.149 0.000 1.153 423 S CA -0.997 57.332 58.200 0.215 0.000 0.835 423 S CB 1.042 64.280 63.200 0.063 0.000 1.122 423 S HN 0.061 nan 8.310 nan 0.000 0.462 424 L N 1.490 122.835 121.223 0.204 0.000 2.068 424 L HA 0.308 4.648 4.340 -0.000 0.000 0.204 424 L C 2.069 178.997 176.870 0.096 0.000 1.076 424 L CA 0.953 55.900 54.840 0.179 0.000 0.753 424 L CB -0.966 41.310 42.059 0.361 0.000 0.910 424 L HN 1.280 nan 8.230 nan 0.000 0.439 425 G N 0.599 109.485 108.800 0.143 0.000 2.176 425 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 425 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 425 G C 0.275 175.059 174.900 -0.193 0.000 1.024 425 G CA -0.081 45.036 45.100 0.028 0.000 0.755 425 G HN 0.262 nan 8.290 nan 0.000 0.507 426 L N 0.272 121.169 121.223 -0.543 0.000 2.727 426 L HA 0.244 4.584 4.340 -0.000 0.000 0.237 426 L C 2.206 178.274 176.870 -1.336 0.000 1.370 426 L CA -0.544 53.739 54.840 -0.929 0.000 1.248 426 L CB -0.161 41.238 42.059 -1.099 0.000 1.556 426 L HN 0.249 nan 8.230 nan 0.000 0.420 427 R N -0.665 119.412 120.500 -0.704 0.000 2.159 427 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 427 R C 1.618 177.749 176.300 -0.282 0.000 1.131 427 R CA 1.212 57.056 56.100 -0.427 0.000 0.982 427 R CB -0.154 30.055 30.300 -0.152 0.000 0.868 427 R HN 0.373 nan 8.270 nan 0.000 0.453 428 S N 0.282 115.809 115.700 -0.288 0.000 2.524 428 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 428 S C 0.235 174.765 174.600 -0.117 0.000 0.986 428 S CA -0.491 57.625 58.200 -0.140 0.000 0.911 428 S CB 0.230 63.369 63.200 -0.101 0.000 0.805 428 S HN 0.054 nan 8.310 nan 0.000 0.501 429 L N 3.212 124.295 121.223 -0.233 0.000 2.597 429 L HA 0.294 4.634 4.340 -0.000 0.000 0.271 429 L C 0.817 177.727 176.870 0.067 0.000 1.157 429 L CA 0.603 55.378 54.840 -0.109 0.000 0.928 429 L CB -0.252 41.669 42.059 -0.229 0.000 1.216 429 L HN 0.112 nan 8.230 nan 0.000 0.481 430 K N 4.057 124.494 120.400 0.062 0.000 2.438 430 K HA 0.373 4.693 4.320 -0.000 0.000 0.206 430 K C 0.297 176.942 176.600 0.075 0.000 1.081 430 K CA 0.445 56.776 56.287 0.074 0.000 1.053 430 K CB 0.185 32.715 32.500 0.048 0.000 0.908 430 K HN 0.722 nan 8.250 nan 0.000 0.556 431 E N -0.265 119.991 120.200 0.094 0.000 2.451 431 E HA 0.461 4.811 4.350 -0.000 0.000 0.295 431 E C -1.898 174.792 176.600 0.150 0.000 0.966 431 E CA -0.531 55.936 56.400 0.112 0.000 0.808 431 E CB 1.502 31.254 29.700 0.088 0.000 1.242 431 E HN 0.204 nan 8.360 nan 0.000 0.412 432 I N 4.044 124.743 120.570 0.215 0.000 2.495 432 I HA 0.180 4.350 4.170 -0.000 0.000 0.277 432 I C 0.792 177.054 176.117 0.242 0.000 1.045 432 I CA -0.330 61.118 61.300 0.246 0.000 1.135 432 I CB 1.673 39.882 38.000 0.349 0.000 1.241 432 I HN 0.445 nan 8.210 nan 0.000 0.469 433 S N 2.426 118.218 115.700 0.153 0.000 2.382 433 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 433 S C 0.552 175.204 174.600 0.087 0.000 1.027 433 S CA 1.191 59.462 58.200 0.118 0.000 0.991 433 S CB -0.099 63.151 63.200 0.083 0.000 0.823 433 S HN 0.692 nan 8.310 nan 0.000 0.469 434 D N -1.764 118.674 120.400 0.063 0.000 2.570 434 D HA 0.544 5.184 4.640 -0.000 0.000 0.244 434 D C -0.208 176.076 176.300 -0.026 0.000 1.178 434 D CA 0.725 54.726 54.000 0.002 0.000 0.881 434 D CB 1.746 42.549 40.800 0.005 0.000 1.453 434 D HN 0.318 nan 8.370 nan 0.000 0.447 435 G N 1.364 110.104 108.800 -0.101 0.000 2.733 435 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 435 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 435 G C -0.750 174.035 174.900 -0.192 0.000 1.373 435 G CA -0.484 44.535 45.100 -0.135 0.000 0.838 435 G HN 0.480 nan 8.290 nan 0.000 0.588 436 D N -1.136 119.134 120.400 -0.217 0.000 2.432 436 D HA 0.613 5.253 4.640 -0.000 0.000 0.258 436 D C 0.350 176.705 176.300 0.093 0.000 1.146 436 D CA -0.197 53.708 54.000 -0.157 0.000 1.015 436 D CB 1.650 42.335 40.800 -0.191 0.000 1.107 436 D HN 0.482 nan 8.370 nan 0.000 0.529 437 V N 1.332 121.297 119.914 0.084 0.000 2.487 437 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 437 V C -0.141 175.923 176.094 -0.050 0.000 1.028 437 V CA -0.752 61.547 62.300 -0.002 0.000 0.860 437 V CB 1.797 33.505 31.823 -0.192 0.000 0.991 437 V HN 0.369 nan 8.190 nan 0.000 0.427 438 I N 5.788 126.262 120.570 -0.160 0.000 2.433 438 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 438 I C -1.101 174.879 176.117 -0.228 0.000 1.001 438 I CA -0.689 60.440 61.300 -0.286 0.000 1.119 438 I CB 1.483 39.106 38.000 -0.628 0.000 1.289 438 I HN 0.578 nan 8.210 nan 0.000 0.438 439 I N 6.900 127.363 120.570 -0.178 0.000 2.521 439 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 439 I C -0.563 175.504 176.117 -0.083 0.000 1.054 439 I CA -0.065 61.168 61.300 -0.110 0.000 1.117 439 I CB 1.573 39.534 38.000 -0.065 0.000 1.217 439 I HN 0.430 nan 8.210 nan 0.000 0.469 440 S N 3.909 119.558 115.700 -0.086 0.000 2.502 440 S HA 0.664 5.134 4.470 -0.000 0.000 0.304 440 S C 0.724 175.299 174.600 -0.042 0.000 1.097 440 S CA 0.283 58.439 58.200 -0.072 0.000 1.045 440 S CB 1.480 64.618 63.200 -0.104 0.000 1.019 440 S HN 1.022 nan 8.310 nan 0.000 0.481 441 G N 3.953 112.737 108.800 -0.027 0.000 2.198 441 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 441 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 441 G C -0.190 174.710 174.900 -0.000 0.000 1.025 441 G CA 0.022 45.114 45.100 -0.013 0.000 0.769 441 G HN 0.766 nan 8.290 nan 0.000 0.507 442 N N 0.788 119.490 118.700 0.004 0.000 2.807 442 N HA 0.173 4.913 4.740 -0.000 0.000 0.259 442 N C 1.639 177.162 175.510 0.022 0.000 1.149 442 N CA 0.487 53.548 53.050 0.018 0.000 1.042 442 N CB 0.729 39.230 38.487 0.022 0.000 1.367 442 N HN 0.786 nan 8.380 nan 0.000 0.516 443 K N 0.142 120.554 120.400 0.019 0.000 2.442 443 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 443 K C 0.302 176.914 176.600 0.021 0.000 1.044 443 K CA 1.087 57.384 56.287 0.017 0.000 0.941 443 K CB 0.156 32.664 32.500 0.014 0.000 0.759 443 K HN 0.114 nan 8.250 nan 0.000 0.472 444 N N 0.589 119.309 118.700 0.032 0.000 2.204 444 N HA 0.096 4.836 4.740 -0.000 0.000 0.219 444 N C -0.929 174.612 175.510 0.052 0.000 1.151 444 N CA -0.228 52.845 53.050 0.039 0.000 0.867 444 N CB 0.600 39.115 38.487 0.048 0.000 1.043 444 N HN 0.164 nan 8.380 nan 0.000 0.516 445 L N 0.953 122.207 121.223 0.051 0.000 2.289 445 L HA 0.436 4.776 4.340 -0.000 0.000 0.285 445 L C -0.348 176.555 176.870 0.055 0.000 1.049 445 L CA -0.211 54.677 54.840 0.080 0.000 0.804 445 L CB 0.862 42.971 42.059 0.084 0.000 1.195 445 L HN -0.033 nan 8.230 nan 0.000 0.428 446 c N 2.512 121.155 118.600 0.072 0.000 2.803 446 c HA 0.543 5.113 4.570 -0.000 0.000 0.389 446 c C 0.360 174.491 174.090 0.068 0.000 1.433 446 c CA -0.289 55.981 56.329 -0.098 0.000 1.714 446 c CB 1.007 43.247 42.510 -0.450 0.000 2.106 446 c HN 0.988 nan 8.230 nan 0.000 0.480 447 Y N -1.668 118.645 120.300 0.022 0.000 4.155 447 Y HA -0.351 4.199 4.550 -0.000 0.000 0.345 447 Y C 1.950 177.829 175.900 -0.035 0.000 1.140 447 Y CA 1.129 59.222 58.100 -0.011 0.000 2.047 447 Y CB -2.132 36.334 38.460 0.009 0.000 0.946 447 Y HN 0.739 nan 8.280 nan 0.000 0.456 448 A N 0.657 123.580 122.820 0.171 0.000 1.883 448 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 448 A C 1.931 179.624 177.584 0.182 0.000 1.186 448 A CA 2.232 54.398 52.037 0.214 0.000 0.624 448 A CB -0.589 18.562 19.000 0.251 0.000 0.822 448 A HN 0.587 nan 8.150 nan 0.000 0.444 449 N N -0.320 118.449 118.700 0.114 0.000 2.573 449 N HA -0.089 4.651 4.740 -0.000 0.000 0.187 449 N C 1.678 177.173 175.510 -0.025 0.000 1.107 449 N CA 1.612 54.712 53.050 0.083 0.000 0.918 449 N CB -0.401 38.115 38.487 0.048 0.000 0.966 449 N HN 0.769 nan 8.380 nan 0.000 0.448 450 T N -1.880 112.615 114.554 -0.098 0.000 3.035 450 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 450 T C 1.061 175.577 174.700 -0.306 0.000 1.078 450 T CA -0.191 61.815 62.100 -0.156 0.000 1.132 450 T CB -0.290 68.514 68.868 -0.106 0.000 0.900 450 T HN 0.185 nan 8.240 nan 0.000 0.480 451 I N 1.050 121.300 120.570 -0.533 0.000 2.519 451 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 451 I C -0.268 175.411 176.117 -0.730 0.000 1.047 451 I CA -0.917 59.898 61.300 -0.808 0.000 1.381 451 I CB 0.499 37.656 38.000 -1.405 0.000 1.417 451 I HN -0.061 nan 8.210 nan 0.000 0.540 452 N N 5.482 123.857 118.700 -0.542 0.000 2.645 452 N HA 0.218 4.958 4.740 -0.000 0.000 0.233 452 N C -0.115 175.193 175.510 -0.337 0.000 1.058 452 N CA -0.528 52.330 53.050 -0.321 0.000 0.942 452 N CB 0.119 38.486 38.487 -0.201 0.000 1.210 452 N HN 0.794 nan 8.380 nan 0.000 0.512 453 W N 2.482 123.637 121.300 -0.240 0.000 2.392 453 W HA -0.063 4.597 4.660 -0.000 0.000 0.279 453 W C 2.321 178.337 176.519 -0.838 0.000 1.225 453 W CA 1.200 58.285 57.345 -0.434 0.000 1.233 453 W CB -0.269 29.027 29.460 -0.273 0.000 1.122 453 W HN 0.597 nan 8.180 nan 0.000 0.561 454 K N 1.227 121.466 120.400 -0.268 0.000 2.160 454 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 454 K C 1.742 178.222 176.600 -0.201 0.000 1.047 454 K CA 2.271 58.440 56.287 -0.197 0.000 0.930 454 K CB -1.599 30.913 32.500 0.020 0.000 0.720 454 K HN 0.331 nan 8.250 nan 0.000 0.450 455 K N 0.552 120.838 120.400 -0.189 0.000 2.525 455 K HA 0.363 4.683 4.320 -0.000 0.000 0.192 455 K C 1.936 178.472 176.600 -0.106 0.000 1.029 455 K CA 1.131 57.349 56.287 -0.114 0.000 1.029 455 K CB -0.478 31.960 32.500 -0.103 0.000 0.814 455 K HN 0.505 nan 8.250 nan 0.000 0.503 456 L N -1.111 119.987 121.223 -0.208 0.000 2.575 456 L HA 0.384 4.724 4.340 -0.000 0.000 0.228 456 L C -0.147 176.766 176.870 0.071 0.000 1.075 456 L CA -0.587 54.206 54.840 -0.080 0.000 0.867 456 L CB 0.186 42.224 42.059 -0.035 0.000 1.097 456 L HN 0.155 nan 8.230 nan 0.000 0.485 457 F N 0.857 120.879 119.950 0.119 0.000 2.443 457 F HA 0.421 4.948 4.527 -0.000 0.000 0.353 457 F C 1.245 177.084 175.800 0.065 0.000 1.101 457 F CA -1.251 56.804 58.000 0.091 0.000 1.226 457 F CB 0.486 39.536 39.000 0.084 0.000 1.140 457 F HN -0.170 nan 8.300 nan 0.000 0.557 458 G N 1.233 110.188 108.800 0.258 0.000 4.637 458 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 458 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 458 G C -0.675 174.285 174.900 0.099 0.000 1.215 458 G CA -0.304 44.884 45.100 0.146 0.000 0.943 458 G HN 0.634 nan 8.290 nan 0.000 0.572 459 T N -0.632 113.977 114.554 0.091 0.000 3.393 459 T HA 0.260 4.610 4.350 -0.000 0.000 0.359 459 T C 1.203 175.908 174.700 0.009 0.000 1.380 459 T CA -0.051 62.067 62.100 0.030 0.000 1.132 459 T CB 1.314 70.178 68.868 -0.008 0.000 1.284 459 T HN 0.366 nan 8.240 nan 0.000 0.477 460 S N 2.508 118.211 115.700 0.005 0.000 2.456 460 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 460 S C 2.169 176.753 174.600 -0.026 0.000 1.046 460 S CA 1.746 59.949 58.200 0.005 0.000 1.175 460 S CB -1.191 62.009 63.200 -0.000 0.000 1.129 460 S HN 1.138 nan 8.310 nan 0.000 0.420 461 G N 1.828 110.589 108.800 -0.065 0.000 3.155 461 G HA2 0.186 4.146 3.960 -0.000 0.000 0.213 461 G HA3 0.186 4.146 3.960 -0.000 0.000 0.213 461 G C 0.285 175.076 174.900 -0.182 0.000 1.196 461 G CA -0.423 44.621 45.100 -0.093 0.000 0.846 461 G HN 0.646 nan 8.290 nan 0.000 0.516 462 Q N 0.516 120.142 119.800 -0.289 0.000 2.349 462 Q HA 0.277 4.617 4.340 -0.000 0.000 0.287 462 Q C 0.227 175.841 176.000 -0.644 0.000 1.044 462 Q CA 0.770 56.197 55.803 -0.626 0.000 0.918 462 Q CB 0.516 28.610 28.738 -1.074 0.000 1.242 462 Q HN 0.607 nan 8.270 nan 0.000 0.405 463 K N -0.236 119.838 120.400 -0.543 0.000 2.533 463 K HA 0.593 4.913 4.320 -0.000 0.000 0.272 463 K C -1.285 175.270 176.600 -0.076 0.000 0.985 463 K CA -0.921 55.254 56.287 -0.186 0.000 0.876 463 K CB 1.683 34.134 32.500 -0.081 0.000 1.452 463 K HN 0.260 nan 8.250 nan 0.000 0.439 464 T N 1.817 116.389 114.554 0.030 0.000 2.815 464 T HA 0.304 4.654 4.350 -0.000 0.000 0.289 464 T C -1.107 173.528 174.700 -0.109 0.000 1.000 464 T CA -0.858 61.165 62.100 -0.128 0.000 0.958 464 T CB 0.765 69.377 68.868 -0.427 0.000 0.944 464 T HN 0.356 nan 8.240 nan 0.000 0.442 465 K N 3.924 124.265 120.400 -0.099 0.000 2.264 465 K HA 0.446 4.766 4.320 -0.000 0.000 0.277 465 K C -0.498 176.042 176.600 -0.100 0.000 1.067 465 K CA -0.421 55.827 56.287 -0.065 0.000 0.900 465 K CB 1.328 33.816 32.500 -0.021 0.000 1.124 465 K HN 0.558 nan 8.250 nan 0.000 0.469 466 I N 6.189 126.721 120.570 -0.064 0.000 2.442 466 I HA 0.247 4.417 4.170 -0.000 0.000 0.279 466 I C 0.108 176.212 176.117 -0.022 0.000 1.081 466 I CA -0.632 60.643 61.300 -0.041 0.000 1.197 466 I CB 0.246 38.249 38.000 0.006 0.000 1.394 466 I HN 0.430 nan 8.210 nan 0.000 0.488 467 I N 1.163 121.712 120.570 -0.035 0.000 2.412 467 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 467 I C 0.796 176.900 176.117 -0.021 0.000 0.987 467 I CA -0.588 60.695 61.300 -0.028 0.000 1.180 467 I CB 1.691 39.667 38.000 -0.040 0.000 1.340 467 I HN 0.444 nan 8.210 nan 0.000 0.455 468 S N 2.558 118.250 115.700 -0.013 0.000 3.521 468 S HA -0.174 4.296 4.470 -0.000 0.000 0.328 468 S C 0.288 174.885 174.600 -0.005 0.000 1.165 468 S CA 0.810 59.004 58.200 -0.010 0.000 0.941 468 S CB -1.922 61.269 63.200 -0.014 0.000 0.951 468 S HN 0.891 nan 8.310 nan 0.000 0.539 469 N N 0.810 119.510 118.700 0.000 0.000 2.495 469 N HA 0.301 5.041 4.740 -0.000 0.000 0.294 469 N C 0.580 176.093 175.510 0.005 0.000 1.276 469 N CA -0.660 52.395 53.050 0.008 0.000 0.973 469 N CB 0.311 38.810 38.487 0.020 0.000 1.143 469 N HN 0.297 nan 8.380 nan 0.000 0.589 470 R N -0.333 120.171 120.500 0.006 0.000 2.623 470 R HA 0.171 4.511 4.340 -0.000 0.000 0.271 470 R C 0.574 176.867 176.300 -0.012 0.000 1.043 470 R CA -0.078 56.020 56.100 -0.003 0.000 1.083 470 R CB 0.051 30.347 30.300 -0.006 0.000 0.974 470 R HN 0.629 nan 8.270 nan 0.000 0.436 471 G N 1.133 109.924 108.800 -0.015 0.000 2.491 471 G HA2 0.157 4.117 3.960 -0.000 0.000 0.242 471 G HA3 0.157 4.117 3.960 -0.000 0.000 0.242 471 G C 0.898 175.779 174.900 -0.031 0.000 1.266 471 G CA 0.153 45.242 45.100 -0.018 0.000 0.844 471 G HN 0.858 nan 8.290 nan 0.000 0.571 472 E N 1.625 121.806 120.200 -0.032 0.000 2.106 472 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 472 E C 2.202 178.774 176.600 -0.048 0.000 0.984 472 E CA 1.561 57.933 56.400 -0.046 0.000 0.806 472 E CB -0.555 29.123 29.700 -0.036 0.000 0.750 472 E HN 0.558 nan 8.360 nan 0.000 0.458 473 N N 0.371 119.050 118.700 -0.034 0.000 2.058 473 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 473 N C 2.131 177.621 175.510 -0.033 0.000 1.037 473 N CA 1.678 54.710 53.050 -0.030 0.000 0.848 473 N CB -0.689 37.785 38.487 -0.021 0.000 1.021 473 N HN 0.416 nan 8.380 nan 0.000 0.422 474 S N 0.202 115.883 115.700 -0.031 0.000 2.377 474 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 474 S C 2.303 176.876 174.600 -0.045 0.000 1.042 474 S CA 1.595 59.777 58.200 -0.030 0.000 1.086 474 S CB -0.753 62.433 63.200 -0.024 0.000 0.995 474 S HN 0.504 nan 8.310 nan 0.000 0.428 475 c N 1.628 120.188 118.600 -0.067 0.000 2.401 475 c HA -0.070 4.499 4.570 -0.000 0.000 0.276 475 c C 3.139 177.168 174.090 -0.102 0.000 1.233 475 c CA 1.625 57.888 56.329 -0.110 0.000 1.753 475 c CB -1.737 40.665 42.510 -0.180 0.000 2.029 475 c HN 0.830 nan 8.230 nan 0.000 0.478 476 K N 0.321 120.673 120.400 -0.081 0.000 2.057 476 K HA 0.144 4.464 4.320 -0.000 0.000 0.206 476 K C 2.047 178.623 176.600 -0.041 0.000 1.050 476 K CA 1.693 57.943 56.287 -0.062 0.000 0.935 476 K CB -1.046 31.423 32.500 -0.050 0.000 0.715 476 K HN 0.628 nan 8.250 nan 0.000 0.439 477 A N -0.062 122.738 122.820 -0.034 0.000 2.168 477 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 477 A C 2.186 179.760 177.584 -0.016 0.000 1.152 477 A CA 1.946 53.970 52.037 -0.022 0.000 0.716 477 A CB -0.445 18.545 19.000 -0.018 0.000 0.794 477 A HN 0.496 nan 8.150 nan 0.000 0.465 478 T N -2.013 112.528 114.554 -0.020 0.000 3.085 478 T HA 0.389 4.739 4.350 -0.000 0.000 0.264 478 T C 1.089 175.787 174.700 -0.003 0.000 1.019 478 T CA 1.114 63.209 62.100 -0.009 0.000 0.910 478 T CB -0.507 68.355 68.868 -0.010 0.000 1.059 478 T HN 1.452 nan 8.240 nan 0.000 0.542 479 G N 2.030 110.824 108.800 -0.011 0.000 2.198 479 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 479 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 479 G C -0.071 174.840 174.900 0.018 0.000 1.025 479 G CA 0.200 45.302 45.100 0.003 0.000 0.769 479 G HN 0.598 nan 8.290 nan 0.000 0.507 480 Q N -0.037 119.744 119.800 -0.032 0.000 2.810 480 Q HA 0.507 4.847 4.340 -0.000 0.000 0.236 480 Q C 0.334 176.187 176.000 -0.245 0.000 1.278 480 Q CA -0.095 55.668 55.803 -0.067 0.000 1.065 480 Q CB 1.057 29.719 28.738 -0.127 0.000 1.364 480 Q HN 0.796 nan 8.270 nan 0.000 0.570 481 V N -2.931 116.981 119.914 -0.003 0.000 3.102 481 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 481 V C 0.164 176.384 176.094 0.210 0.000 1.135 481 V CA -1.455 60.856 62.300 0.019 0.000 1.022 481 V CB 1.357 33.172 31.823 -0.013 0.000 1.056 481 V HN 0.411 nan 8.190 nan 0.000 0.436 482 c N 1.937 120.646 118.600 0.182 0.000 2.634 482 c HA 0.211 4.781 4.570 -0.000 0.000 0.417 482 c C 0.951 175.125 174.090 0.139 0.000 1.334 482 c CA 0.360 56.798 56.329 0.181 0.000 1.829 482 c CB -1.640 40.925 42.510 0.091 0.000 2.665 482 c HN 1.086 nan 8.230 nan 0.000 0.614 483 H N 1.252 120.359 119.070 0.061 0.000 2.964 483 H HA 0.244 4.800 4.556 -0.000 0.000 0.368 483 H C 1.047 176.389 175.328 0.023 0.000 1.212 483 H CA 0.956 57.028 56.048 0.039 0.000 1.421 483 H CB 0.651 30.428 29.762 0.025 0.000 1.385 483 H HN 0.729 nan 8.280 nan 0.000 0.614 484 A N 3.426 125.825 122.820 -0.703 0.000 1.883 484 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 484 A C 2.173 179.675 177.584 -0.136 0.000 1.186 484 A CA 1.714 53.523 52.037 -0.380 0.000 0.624 484 A CB -0.650 18.094 19.000 -0.426 0.000 0.822 484 A HN 0.626 nan 8.150 nan 0.000 0.444 485 L N -0.304 120.928 121.223 0.014 0.000 2.610 485 L HA 0.016 4.356 4.340 -0.000 0.000 0.232 485 L C 0.852 177.772 176.870 0.083 0.000 1.149 485 L CA 0.029 54.932 54.840 0.104 0.000 0.872 485 L CB -0.764 41.407 42.059 0.187 0.000 0.992 485 L HN 0.352 nan 8.230 nan 0.000 0.447 486 c N 0.059 118.707 118.600 0.080 0.000 2.662 486 c HA 0.269 4.839 4.570 -0.000 0.000 0.420 486 c C 1.404 175.501 174.090 0.011 0.000 1.314 486 c CA -0.894 55.462 56.329 0.046 0.000 1.963 486 c CB 0.084 42.622 42.510 0.047 0.000 2.686 486 c HN 0.563 nan 8.230 nan 0.000 0.609 487 S N 3.675 119.374 115.700 -0.001 0.000 2.585 487 S HA 0.198 4.668 4.470 -0.000 0.000 0.273 487 S C -1.799 172.782 174.600 -0.031 0.000 1.339 487 S CA -0.719 57.472 58.200 -0.016 0.000 1.028 487 S CB 0.567 63.756 63.200 -0.019 0.000 0.906 487 S HN 0.629 nan 8.310 nan 0.000 0.528 488 P HA 0.113 nan 4.420 nan 0.000 0.236 488 P C 1.247 178.505 177.300 -0.070 0.000 1.172 488 P CA 1.325 64.397 63.100 -0.047 0.000 0.759 488 P CB -0.475 31.202 31.700 -0.039 0.000 0.843 489 E N 0.431 120.586 120.200 -0.075 0.000 2.463 489 E HA 0.234 4.584 4.350 -0.000 0.000 0.201 489 E C 1.126 177.625 176.600 -0.167 0.000 1.045 489 E CA 0.841 57.176 56.400 -0.108 0.000 0.872 489 E CB -1.191 28.456 29.700 -0.088 0.000 0.797 489 E HN 0.405 nan 8.360 nan 0.000 0.538 490 G N -2.106 106.603 108.800 -0.153 0.000 2.541 490 G HA2 0.166 4.126 3.960 -0.000 0.000 0.686 490 G HA3 0.166 4.126 3.960 -0.000 0.000 0.686 490 G C 0.102 174.868 174.900 -0.225 0.000 1.286 490 G CA -0.143 44.830 45.100 -0.211 0.000 0.894 490 G HN 1.622 nan 8.290 nan 0.000 0.575 491 c N -3.208 115.235 118.600 -0.261 0.000 3.090 491 c HA 0.841 5.411 4.570 -0.000 0.000 0.305 491 c C 0.421 174.312 174.090 -0.332 0.000 1.292 491 c CA -0.985 55.216 56.329 -0.214 0.000 1.482 491 c CB 1.061 43.545 42.510 -0.043 0.000 1.897 491 c HN 1.086 nan 8.230 nan 0.000 0.469 492 W N 1.638 122.863 121.300 -0.125 0.000 3.239 492 W HA 0.538 5.198 4.660 -0.000 0.000 0.348 492 W C 1.147 177.484 176.519 -0.302 0.000 1.183 492 W CA 0.667 57.927 57.345 -0.141 0.000 1.819 492 W CB 0.513 29.909 29.460 -0.107 0.000 1.091 492 W HN 1.361 nan 8.180 nan 0.000 0.629 493 G N -0.596 107.976 108.800 -0.380 0.000 2.320 493 G HA2 0.046 4.006 3.960 -0.000 0.000 0.297 493 G HA3 0.046 4.006 3.960 -0.000 0.000 0.297 493 G C -2.432 172.104 174.900 -0.607 0.000 1.344 493 G CA -0.702 43.868 45.100 -0.882 0.000 0.851 493 G HN -0.369 nan 8.290 nan 0.000 0.567 494 P HA 0.057 nan 4.420 nan 0.000 0.221 494 P C 0.299 177.602 177.300 0.006 0.000 1.150 494 P CA 0.981 64.066 63.100 -0.024 0.000 0.800 494 P CB 0.263 32.017 31.700 0.088 0.000 0.787 495 E N -0.069 120.084 120.200 -0.077 0.000 2.349 495 E HA 0.140 4.490 4.350 -0.000 0.000 0.262 495 E C -1.569 174.926 176.600 -0.174 0.000 1.088 495 E CA -2.433 53.883 56.400 -0.141 0.000 0.899 495 E CB -0.352 29.288 29.700 -0.100 0.000 1.044 495 E HN -0.003 nan 8.360 nan 0.000 0.420 496 P HA -0.194 nan 4.420 nan 0.000 0.216 496 P C 1.195 178.454 177.300 -0.067 0.000 1.153 496 P CA 2.356 65.335 63.100 -0.201 0.000 0.858 496 P CB 0.130 31.692 31.700 -0.230 0.000 0.789 497 R N 0.285 120.748 120.500 -0.062 0.000 2.341 497 R HA -0.120 4.220 4.340 -0.000 0.000 0.213 497 R C 1.599 177.902 176.300 0.005 0.000 1.082 497 R CA 1.669 57.756 56.100 -0.021 0.000 1.017 497 R CB -1.934 28.355 30.300 -0.018 0.000 0.860 497 R HN 0.295 nan 8.270 nan 0.000 0.473 498 D N -0.884 119.519 120.400 0.006 0.000 2.354 498 D HA 0.068 4.708 4.640 -0.000 0.000 0.209 498 D C 0.141 176.504 176.300 0.106 0.000 1.015 498 D CA 0.115 54.147 54.000 0.052 0.000 0.867 498 D CB -0.254 40.544 40.800 -0.004 0.000 0.933 498 D HN 0.463 nan 8.370 nan 0.000 0.520 499 c N 0.715 119.352 118.600 0.061 0.000 2.727 499 c HA 0.035 4.605 4.570 -0.000 0.000 0.401 499 c C 2.460 176.594 174.090 0.073 0.000 1.294 499 c CA -0.707 55.649 56.329 0.045 0.000 2.134 499 c CB 1.126 43.656 42.510 0.033 0.000 2.724 499 c HN 0.069 nan 8.230 nan 0.000 0.677 500 V N 1.665 121.586 119.914 0.012 0.000 2.488 500 V HA 0.025 4.145 4.120 -0.000 0.000 0.246 500 V C 0.964 177.068 176.094 0.016 0.000 1.046 500 V CA 1.863 64.177 62.300 0.023 0.000 1.053 500 V CB -0.450 31.332 31.823 -0.067 0.000 0.679 500 V HN 1.035 nan 8.190 nan 0.000 0.458 501 S N -3.048 112.651 115.700 -0.002 0.000 2.656 501 S HA 0.527 4.997 4.470 -0.000 0.000 0.273 501 S C -0.881 173.723 174.600 0.005 0.000 1.168 501 S CA -0.865 57.336 58.200 0.002 0.000 0.817 501 S CB 1.537 64.733 63.200 -0.008 0.000 1.146 501 S HN 0.149 nan 8.310 nan 0.000 0.475 502 C N 0.000 119.305 119.300 0.009 0.000 2.653 502 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 502 C CA 0.000 59.027 59.018 0.015 0.000 1.963 502 C CB 0.000 27.751 27.740 0.019 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568