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_V 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 0.021 0.000 0.838 310 K CB 0.000 32.512 32.500 0.019 0.000 1.064 311 K N 2.245 122.663 120.400 0.031 0.000 2.687 311 K HA 0.545 4.865 4.320 0.000 0.000 0.249 311 K C -1.336 175.292 176.600 0.047 0.000 0.994 311 K CA -0.565 55.743 56.287 0.034 0.000 0.913 311 K CB 1.759 34.280 32.500 0.034 0.000 1.202 311 K HN 0.436 nan 8.250 nan 0.000 0.460 312 V N 4.244 124.183 119.914 0.042 0.000 2.498 312 V HA 0.346 4.466 4.120 0.000 0.000 0.279 312 V C -0.146 175.979 176.094 0.053 0.000 1.048 312 V CA -0.451 61.880 62.300 0.051 0.000 0.967 312 V CB 0.922 32.770 31.823 0.040 0.000 0.988 312 V HN 0.827 nan 8.190 nan 0.000 0.473 313 c N 4.101 122.749 118.600 0.079 0.000 2.802 313 c HA 0.492 5.062 4.570 0.000 0.000 0.307 313 c C 0.030 174.199 174.090 0.131 0.000 1.222 313 c CA -1.334 55.041 56.329 0.077 0.000 1.580 313 c CB 1.700 44.235 42.510 0.041 0.000 2.119 313 c HN 0.814 nan 8.230 nan 0.000 0.479 314 N N 0.904 119.699 118.700 0.158 0.000 2.518 314 N HA 0.402 5.142 4.740 0.000 0.000 0.266 314 N C 0.353 176.087 175.510 0.372 0.000 1.196 314 N CA 0.322 53.512 53.050 0.234 0.000 0.947 314 N CB 1.060 39.654 38.487 0.180 0.000 1.098 314 N HN 0.962 nan 8.380 nan 0.000 0.450 315 G N 0.638 109.607 108.800 0.282 0.000 2.537 315 G HA2 0.370 4.331 3.960 0.000 0.000 0.297 315 G HA3 0.370 4.331 3.960 0.000 0.000 0.297 315 G C 0.201 175.233 174.900 0.219 0.000 1.310 315 G CA -0.550 44.692 45.100 0.236 0.000 1.027 315 G HN 0.400 nan 8.290 nan 0.000 0.505 316 I N 0.918 121.542 120.570 0.090 0.000 2.752 316 I HA 0.230 4.400 4.170 0.000 0.000 0.289 316 I C 1.629 177.776 176.117 0.049 0.000 1.197 316 I CA 1.650 62.982 61.300 0.053 0.000 1.432 316 I CB 0.170 38.151 38.000 -0.030 0.000 1.359 316 I HN 1.067 nan 8.210 nan 0.000 0.571 317 G N 5.825 114.659 108.800 0.057 0.000 2.213 317 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 317 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 317 G C 0.051 174.989 174.900 0.063 0.000 0.992 317 G CA 0.150 45.267 45.100 0.027 0.000 0.632 317 G HN 0.749 nan 8.290 nan 0.000 0.511 318 I N -3.185 117.447 120.570 0.104 0.000 2.934 318 I HA 0.841 5.011 4.170 0.000 0.000 0.306 318 I C 1.217 177.353 176.117 0.032 0.000 1.110 318 I CA 0.096 61.436 61.300 0.066 0.000 1.019 318 I CB 1.883 39.920 38.000 0.062 0.000 1.227 318 I HN 1.654 nan 8.210 nan 0.000 0.434 319 G N 3.883 112.663 108.800 -0.034 0.000 2.602 319 G HA2 -0.373 3.587 3.960 0.000 0.000 0.310 319 G HA3 -0.373 3.587 3.960 0.000 0.000 0.310 319 G C 0.600 175.368 174.900 -0.220 0.000 1.183 319 G CA 0.901 45.931 45.100 -0.117 0.000 0.979 319 G HN 1.006 nan 8.290 nan 0.000 0.545 320 E N 0.391 120.321 120.200 -0.450 0.000 2.274 320 E HA 0.146 4.496 4.350 0.000 0.000 0.194 320 E C 1.772 177.983 176.600 -0.649 0.000 0.996 320 E CA 1.417 57.417 56.400 -0.666 0.000 0.840 320 E CB -0.116 28.969 29.700 -1.026 0.000 0.772 320 E HN 0.547 nan 8.360 nan 0.000 0.491 321 F N 0.187 120.097 119.950 -0.067 0.000 2.684 321 F HA 0.338 4.865 4.527 0.000 0.000 0.298 321 F C 2.211 177.986 175.800 -0.042 0.000 1.120 321 F CA -0.090 57.883 58.000 -0.044 0.000 1.332 321 F CB 0.253 39.251 39.000 -0.004 0.000 0.986 321 F HN -0.029 nan 8.300 nan 0.000 0.524 322 K N -0.106 120.318 120.400 0.040 0.000 2.209 322 K HA -0.132 4.189 4.320 0.000 0.000 0.204 322 K C 1.177 177.787 176.600 0.016 0.000 1.048 322 K CA 1.956 58.256 56.287 0.023 0.000 0.940 322 K CB -0.595 31.898 32.500 -0.012 0.000 0.729 322 K HN 0.278 nan 8.250 nan 0.000 0.451 323 D N -0.445 119.963 120.400 0.013 0.000 2.398 323 D HA 0.102 4.743 4.640 0.000 0.000 0.210 323 D C -0.496 175.808 176.300 0.007 0.000 1.094 323 D CA 0.046 54.048 54.000 0.003 0.000 0.839 323 D CB 0.659 41.453 40.800 -0.011 0.000 0.963 323 D HN 0.224 nan 8.370 nan 0.000 0.506 324 S N 1.112 116.834 115.700 0.036 0.000 2.448 324 S HA 0.209 4.679 4.470 0.000 0.000 0.279 324 S C 1.729 176.308 174.600 -0.034 0.000 1.195 324 S CA -0.380 57.840 58.200 0.034 0.000 1.051 324 S CB 1.407 64.680 63.200 0.122 0.000 0.948 324 S HN 0.152 nan 8.310 nan 0.000 0.493 325 L N 2.146 123.345 121.223 -0.040 0.000 2.093 325 L HA 0.020 4.360 4.340 0.000 0.000 0.208 325 L C 1.337 178.150 176.870 -0.095 0.000 1.085 325 L CA 0.854 55.650 54.840 -0.074 0.000 0.755 325 L CB -0.062 41.986 42.059 -0.018 0.000 0.904 325 L HN 0.539 nan 8.230 nan 0.000 0.435 326 S N -1.597 114.073 115.700 -0.050 0.000 2.588 326 S HA 0.406 4.876 4.470 0.000 0.000 0.275 326 S C -0.632 173.934 174.600 -0.057 0.000 1.130 326 S CA -0.792 57.387 58.200 -0.035 0.000 0.855 326 S CB 1.531 64.714 63.200 -0.029 0.000 1.116 326 S HN 0.037 nan 8.310 nan 0.000 0.472 327 I N 4.216 124.740 120.570 -0.076 0.000 2.741 327 I HA 0.094 4.264 4.170 0.000 0.000 0.288 327 I C -0.039 176.007 176.117 -0.119 0.000 1.192 327 I CA 0.788 62.015 61.300 -0.123 0.000 1.426 327 I CB -0.091 37.786 38.000 -0.206 0.000 1.367 327 I HN 0.821 nan 8.210 nan 0.000 0.563 328 N N 4.994 123.648 118.700 -0.076 0.000 3.316 328 N HA 0.490 5.230 4.740 0.000 0.000 0.300 328 N C 0.082 175.572 175.510 -0.033 0.000 1.567 328 N CA -0.240 52.762 53.050 -0.080 0.000 0.821 328 N CB 0.828 39.284 38.487 -0.052 0.000 1.748 328 N HN 0.324 nan 8.380 nan 0.000 0.603 329 A N -0.873 121.929 122.820 -0.030 0.000 2.015 329 A HA -0.032 4.288 4.320 0.000 0.000 0.219 329 A C 1.532 179.139 177.584 0.038 0.000 1.163 329 A CA 2.010 54.046 52.037 -0.002 0.000 0.646 329 A CB -1.364 17.634 19.000 -0.004 0.000 0.806 329 A HN 0.740 nan 8.150 nan 0.000 0.448 330 T N 0.985 115.572 114.554 0.056 0.000 2.894 330 T HA -0.091 4.259 4.350 0.000 0.000 0.258 330 T C 1.679 176.476 174.700 0.162 0.000 1.043 330 T CA 1.412 63.568 62.100 0.092 0.000 1.141 330 T CB -0.385 68.531 68.868 0.081 0.000 0.873 330 T HN 0.841 nan 8.240 nan 0.000 0.449 331 N N 1.219 120.023 118.700 0.172 0.000 2.424 331 N HA 0.127 4.867 4.740 0.000 0.000 0.178 331 N C 1.583 177.277 175.510 0.307 0.000 1.060 331 N CA 0.165 53.376 53.050 0.268 0.000 0.901 331 N CB -0.725 37.889 38.487 0.211 0.000 0.979 331 N HN 0.343 nan 8.380 nan 0.000 0.451 332 I N 0.184 120.885 120.570 0.219 0.000 2.567 332 I HA -0.229 3.941 4.170 0.000 0.000 0.257 332 I C 2.449 178.698 176.117 0.221 0.000 1.184 332 I CA 1.273 62.713 61.300 0.234 0.000 1.451 332 I CB -0.241 37.793 38.000 0.057 0.000 1.089 332 I HN 0.344 nan 8.210 nan 0.000 0.441 333 K N 0.059 120.546 120.400 0.144 0.000 2.001 333 K HA -0.240 4.080 4.320 0.000 0.000 0.214 333 K C 1.691 178.281 176.600 -0.017 0.000 1.050 333 K CA 2.122 58.415 56.287 0.011 0.000 0.934 333 K CB -1.702 30.737 32.500 -0.101 0.000 0.718 333 K HN 0.650 nan 8.250 nan 0.000 0.443 334 H N -1.710 117.385 119.070 0.042 0.000 2.682 334 H HA 0.192 4.749 4.556 0.000 0.000 0.293 334 H C 0.046 175.213 175.328 -0.268 0.000 1.080 334 H CA 0.252 56.260 56.048 -0.067 0.000 1.189 334 H CB -0.355 29.394 29.762 -0.021 0.000 1.311 334 H HN 0.469 nan 8.280 nan 0.000 0.599 335 F N 0.186 120.188 119.950 0.087 0.000 2.706 335 F HA 0.123 4.650 4.527 0.000 0.000 0.313 335 F C 1.085 176.893 175.800 0.014 0.000 1.096 335 F CA -0.539 57.485 58.000 0.040 0.000 1.219 335 F CB 0.767 39.759 39.000 -0.013 0.000 1.051 335 F HN -0.162 nan 8.300 nan 0.000 0.568 336 K N 1.719 122.194 120.400 0.126 0.000 2.419 336 K HA 0.054 4.374 4.320 0.000 0.000 0.282 336 K C 0.537 177.169 176.600 0.053 0.000 1.056 336 K CA 0.611 56.938 56.287 0.066 0.000 1.035 336 K CB -0.257 32.253 32.500 0.016 0.000 0.921 336 K HN 0.161 nan 8.250 nan 0.000 0.472 337 N N 1.303 120.035 118.700 0.053 0.000 2.984 337 N HA -0.188 4.552 4.740 0.000 0.000 0.227 337 N C -0.850 174.693 175.510 0.055 0.000 0.903 337 N CA 1.041 54.116 53.050 0.041 0.000 0.995 337 N CB -2.345 36.157 38.487 0.025 0.000 1.065 337 N HN 0.572 nan 8.380 nan 0.000 0.585 338 c N 1.463 120.117 118.600 0.090 0.000 2.634 338 c HA 0.310 4.880 4.570 0.000 0.000 0.418 338 c C 2.276 176.419 174.090 0.087 0.000 1.373 338 c CA 0.487 56.879 56.329 0.105 0.000 1.756 338 c CB 0.190 42.811 42.510 0.185 0.000 2.589 338 c HN 0.572 nan 8.230 nan 0.000 0.602 339 T N -1.250 113.346 114.554 0.070 0.000 3.000 339 T HA 0.138 4.489 4.350 0.000 0.000 0.248 339 T C 0.454 175.191 174.700 0.061 0.000 1.034 339 T CA 0.437 62.570 62.100 0.055 0.000 1.060 339 T CB 0.014 68.904 68.868 0.038 0.000 0.983 339 T HN 0.779 nan 8.240 nan 0.000 0.482 340 S N 0.515 116.258 115.700 0.071 0.000 2.548 340 S HA 0.750 5.221 4.470 0.000 0.000 0.286 340 S C -1.006 173.654 174.600 0.100 0.000 1.098 340 S CA -1.050 57.195 58.200 0.074 0.000 0.930 340 S CB 1.473 64.707 63.200 0.057 0.000 1.070 340 S HN 0.304 nan 8.310 nan 0.000 0.480 341 I N 2.187 122.819 120.570 0.104 0.000 2.359 341 I HA 0.396 4.566 4.170 0.000 0.000 0.294 341 I C 0.314 176.487 176.117 0.093 0.000 0.987 341 I CA -0.383 60.994 61.300 0.129 0.000 1.225 341 I CB 1.976 40.060 38.000 0.140 0.000 1.366 341 I HN 0.749 nan 8.210 nan 0.000 0.466 342 S N 5.077 120.837 115.700 0.101 0.000 2.921 342 S HA 0.740 5.210 4.470 0.000 0.000 0.244 342 S C 0.020 174.666 174.600 0.076 0.000 1.291 342 S CA 0.226 58.472 58.200 0.075 0.000 1.010 342 S CB -0.632 62.608 63.200 0.067 0.000 1.255 342 S HN 1.031 nan 8.310 nan 0.000 0.492 343 G N 3.295 112.126 108.800 0.052 0.000 2.278 343 G HA2 0.058 4.018 3.960 0.000 0.000 0.265 343 G HA3 0.058 4.018 3.960 0.000 0.000 0.265 343 G C -2.081 172.785 174.900 -0.057 0.000 1.329 343 G CA -0.761 44.353 45.100 0.023 0.000 1.017 343 G HN 0.507 nan 8.290 nan 0.000 0.472 344 D N -0.016 120.294 120.400 -0.150 0.000 2.326 344 D HA 0.643 5.283 4.640 0.000 0.000 0.248 344 D C -0.163 176.004 176.300 -0.220 0.000 1.001 344 D CA -0.288 53.470 54.000 -0.404 0.000 0.961 344 D CB 1.923 42.103 40.800 -1.033 0.000 1.183 344 D HN 0.394 nan 8.370 nan 0.000 0.502 345 L N 1.283 122.334 121.223 -0.287 0.000 2.319 345 L HA 0.284 4.624 4.340 0.000 0.000 0.281 345 L C -0.105 176.676 176.870 -0.149 0.000 1.005 345 L CA -0.622 54.137 54.840 -0.135 0.000 0.828 345 L CB 1.188 43.191 42.059 -0.093 0.000 1.227 345 L HN 0.199 nan 8.230 nan 0.000 0.415 346 H N 5.123 124.123 119.070 -0.118 0.000 2.458 346 H HA 0.511 5.067 4.556 0.000 0.000 0.330 346 H C -0.596 174.732 175.328 0.001 0.000 1.111 346 H CA -0.709 55.323 56.048 -0.026 0.000 1.245 346 H CB 2.673 32.433 29.762 -0.004 0.000 1.456 346 H HN 0.345 nan 8.280 nan 0.000 0.488 347 I N 5.285 125.949 120.570 0.158 0.000 2.493 347 I HA 0.233 4.403 4.170 0.000 0.000 0.279 347 I C -0.476 175.757 176.117 0.193 0.000 1.045 347 I CA -0.211 61.188 61.300 0.166 0.000 1.106 347 I CB 1.206 39.387 38.000 0.301 0.000 1.216 347 I HN 0.324 nan 8.210 nan 0.000 0.459 348 L N 6.369 127.667 121.223 0.126 0.000 2.301 348 L HA 0.558 4.898 4.340 0.000 0.000 0.264 348 L C -1.610 175.355 176.870 0.158 0.000 1.016 348 L CA -1.697 53.233 54.840 0.151 0.000 0.821 348 L CB 1.611 43.742 42.059 0.120 0.000 1.346 348 L HN 0.113 nan 8.230 nan 0.000 0.429 349 P HA -0.188 nan 4.420 nan 0.000 0.216 349 P C 1.742 179.138 177.300 0.161 0.000 1.153 349 P CA 0.890 64.144 63.100 0.257 0.000 0.858 349 P CB 0.275 32.083 31.700 0.179 0.000 0.789 350 V N -0.296 119.667 119.914 0.083 0.000 2.527 350 V HA -0.328 3.792 4.120 0.000 0.000 0.255 350 V C 2.154 178.231 176.094 -0.028 0.000 1.081 350 V CA 2.285 64.609 62.300 0.039 0.000 1.092 350 V CB -1.347 30.497 31.823 0.035 0.000 0.673 350 V HN 0.092 nan 8.190 nan 0.000 0.470 351 A N -0.880 121.858 122.820 -0.138 0.000 1.898 351 A HA -0.127 4.193 4.320 0.000 0.000 0.216 351 A C 1.914 179.278 177.584 -0.368 0.000 1.181 351 A CA 1.979 53.816 52.037 -0.333 0.000 0.620 351 A CB -0.665 17.988 19.000 -0.578 0.000 0.819 351 A HN 0.595 nan 8.150 nan 0.000 0.442 352 F N -0.474 119.488 119.950 0.020 0.000 2.416 352 F HA 0.077 4.604 4.527 0.000 0.000 0.296 352 F C 2.985 178.790 175.800 0.007 0.000 1.099 352 F CA 1.080 59.081 58.000 0.002 0.000 1.427 352 F CB -0.142 38.856 39.000 -0.003 0.000 1.079 352 F HN 0.273 nan 8.300 nan 0.000 0.536 353 R N 1.367 121.958 120.500 0.153 0.000 2.173 353 R HA 0.478 4.818 4.340 0.000 0.000 0.208 353 R C 1.394 177.728 176.300 0.057 0.000 1.035 353 R CA 0.835 56.994 56.100 0.099 0.000 1.004 353 R CB -1.423 28.931 30.300 0.090 0.000 0.917 353 R HN 0.448 nan 8.270 nan 0.000 0.462 354 G N -0.783 108.036 108.800 0.033 0.000 2.757 354 G HA2 0.071 4.032 3.960 0.000 0.000 0.638 354 G HA3 0.071 4.032 3.960 0.000 0.000 0.638 354 G C -1.368 173.547 174.900 0.024 0.000 1.344 354 G CA 0.034 45.146 45.100 0.020 0.000 0.855 354 G HN 0.858 nan 8.290 nan 0.000 0.537 355 D N -1.622 118.789 120.400 0.019 0.000 2.861 355 D HA 0.600 5.240 4.640 0.000 0.000 0.216 355 D C 1.162 177.462 176.300 0.001 0.000 1.323 355 D CA 0.561 54.575 54.000 0.023 0.000 0.917 355 D CB 1.312 42.126 40.800 0.025 0.000 1.582 355 D HN 0.834 nan 8.370 nan 0.000 0.576 356 S N 2.775 118.478 115.700 0.005 0.000 2.406 356 S HA -0.068 4.403 4.470 0.000 0.000 0.224 356 S C 2.011 176.541 174.600 -0.117 0.000 1.030 356 S CA 0.040 58.212 58.200 -0.047 0.000 0.958 356 S CB -0.578 62.612 63.200 -0.015 0.000 0.811 356 S HN 0.568 nan 8.310 nan 0.000 0.489 357 F N 3.698 123.542 119.950 -0.177 0.000 2.269 357 F HA -0.107 4.420 4.527 0.000 0.000 0.301 357 F C 2.051 177.724 175.800 -0.212 0.000 1.082 357 F CA 1.248 59.138 58.000 -0.182 0.000 1.360 357 F CB -0.015 38.940 39.000 -0.075 0.000 1.041 357 F HN 0.437 nan 8.300 nan 0.000 0.512 358 T N -3.525 110.867 114.554 -0.269 0.000 3.174 358 T HA 0.168 4.518 4.350 0.000 0.000 0.269 358 T C -0.238 174.493 174.700 0.051 0.000 1.017 358 T CA 0.068 62.057 62.100 -0.186 0.000 0.899 358 T CB -0.893 67.885 68.868 -0.151 0.000 1.077 358 T HN 0.476 nan 8.240 nan 0.000 0.552 359 H N 0.578 119.628 119.070 -0.033 0.000 2.713 359 H HA -0.127 4.429 4.556 0.000 0.000 0.311 359 H C 0.268 175.592 175.328 -0.006 0.000 1.175 359 H CA 1.022 57.065 56.048 -0.009 0.000 1.143 359 H CB -2.525 27.228 29.762 -0.016 0.000 1.434 359 H HN 0.579 nan 8.280 nan 0.000 0.418 360 T N -0.187 114.405 114.554 0.065 0.000 2.770 360 T HA 0.506 4.856 4.350 0.000 0.000 0.283 360 T C -2.547 172.172 174.700 0.031 0.000 0.988 360 T CA -2.167 59.961 62.100 0.047 0.000 0.957 360 T CB 1.484 70.369 68.868 0.028 0.000 0.930 360 T HN -0.001 nan 8.240 nan 0.000 0.443 361 P HA 0.348 nan 4.420 nan 0.000 0.272 361 P C -2.617 174.691 177.300 0.013 0.000 1.240 361 P CA -1.305 61.810 63.100 0.025 0.000 0.791 361 P CB -0.326 31.390 31.700 0.026 0.000 0.978 362 P HA 0.160 nan 4.420 nan 0.000 0.274 362 P C -0.774 176.528 177.300 0.004 0.000 1.237 362 P CA -0.269 62.840 63.100 0.016 0.000 0.793 362 P CB 0.328 32.054 31.700 0.042 0.000 0.977 363 L N 2.001 123.212 121.223 -0.020 0.000 2.305 363 L HA 0.290 4.630 4.340 0.000 0.000 0.281 363 L C 0.011 176.900 176.870 0.032 0.000 1.085 363 L CA -0.272 54.549 54.840 -0.031 0.000 0.813 363 L CB 0.144 42.116 42.059 -0.144 0.000 1.157 363 L HN 0.220 nan 8.230 nan 0.000 0.436 364 D N 6.553 126.961 120.400 0.014 0.000 2.338 364 D HA 0.167 4.808 4.640 0.000 0.000 0.255 364 D C -1.799 174.508 176.300 0.011 0.000 1.237 364 D CA -1.964 52.045 54.000 0.016 0.000 0.883 364 D CB 1.438 42.237 40.800 -0.000 0.000 1.087 364 D HN 0.367 nan 8.370 nan 0.000 0.485 365 P HA -0.201 nan 4.420 nan 0.000 0.217 365 P C 1.229 178.487 177.300 -0.071 0.000 1.151 365 P CA 1.140 64.236 63.100 -0.006 0.000 0.849 365 P CB 0.200 31.852 31.700 -0.080 0.000 0.787 366 Q N -0.325 119.439 119.800 -0.060 0.000 2.248 366 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 366 Q C 2.007 177.977 176.000 -0.050 0.000 0.984 366 Q CA 1.375 57.143 55.803 -0.059 0.000 0.875 366 Q CB -0.801 27.911 28.738 -0.043 0.000 0.910 366 Q HN 0.420 nan 8.270 nan 0.000 0.433 367 E N 0.631 120.804 120.200 -0.044 0.000 2.268 367 E HA -0.055 4.295 4.350 0.000 0.000 0.195 367 E C 1.785 178.348 176.600 -0.062 0.000 0.995 367 E CA 0.192 56.568 56.400 -0.041 0.000 0.836 367 E CB -0.161 29.520 29.700 -0.031 0.000 0.763 367 E HN 0.294 nan 8.360 nan 0.000 0.491 368 L N 0.658 121.830 121.223 -0.086 0.000 2.349 368 L HA -0.194 4.147 4.340 0.000 0.000 0.220 368 L C 1.215 178.009 176.870 -0.126 0.000 1.130 368 L CA 0.939 55.708 54.840 -0.119 0.000 0.791 368 L CB -0.198 41.765 42.059 -0.160 0.000 0.918 368 L HN 0.107 nan 8.230 nan 0.000 0.444 369 D N -0.298 120.055 120.400 -0.078 0.000 2.350 369 D HA -0.112 4.528 4.640 0.000 0.000 0.216 369 D C 1.935 178.194 176.300 -0.069 0.000 0.968 369 D CA 0.706 54.673 54.000 -0.054 0.000 0.894 369 D CB -0.003 40.800 40.800 0.005 0.000 0.909 369 D HN 0.199 nan 8.370 nan 0.000 0.520 370 I N 0.335 120.866 120.570 -0.065 0.000 2.567 370 I HA -0.174 3.996 4.170 0.000 0.000 0.257 370 I C 1.736 177.817 176.117 -0.061 0.000 1.184 370 I CA 0.784 62.060 61.300 -0.040 0.000 1.451 370 I CB -0.151 37.845 38.000 -0.007 0.000 1.089 370 I HN 0.064 nan 8.210 nan 0.000 0.441 371 L N -0.263 120.874 121.223 -0.144 0.000 2.650 371 L HA -0.054 4.287 4.340 0.000 0.000 0.235 371 L C 1.972 178.732 176.870 -0.184 0.000 1.149 371 L CA 0.352 55.069 54.840 -0.204 0.000 0.887 371 L CB -0.624 41.187 42.059 -0.413 0.000 1.021 371 L HN 0.164 nan 8.230 nan 0.000 0.441 372 K N 0.001 120.322 120.400 -0.132 0.000 2.283 372 K HA -0.090 4.230 4.320 0.000 0.000 0.202 372 K C 2.002 178.566 176.600 -0.060 0.000 1.048 372 K CA 1.619 57.839 56.287 -0.110 0.000 0.948 372 K CB -0.032 32.411 32.500 -0.095 0.000 0.742 372 K HN 0.419 nan 8.250 nan 0.000 0.458 373 T N -1.498 113.037 114.554 -0.031 0.000 3.085 373 T HA 0.038 4.389 4.350 0.000 0.000 0.263 373 T C 0.840 175.548 174.700 0.014 0.000 1.127 373 T CA -0.072 62.026 62.100 -0.003 0.000 1.103 373 T CB -0.099 68.778 68.868 0.015 0.000 0.921 373 T HN -0.213 nan 8.240 nan 0.000 0.510 374 V N 2.541 122.465 119.914 0.017 0.000 2.439 374 V HA 0.182 4.302 4.120 0.000 0.000 0.271 374 V C 1.152 177.274 176.094 0.047 0.000 1.040 374 V CA 0.034 62.365 62.300 0.051 0.000 1.002 374 V CB 0.735 32.606 31.823 0.080 0.000 1.000 374 V HN 0.399 nan 8.190 nan 0.000 0.477 375 K N 2.896 123.321 120.400 0.041 0.000 2.354 375 K HA 0.308 4.628 4.320 0.000 0.000 0.194 375 K C 0.639 177.259 176.600 0.033 0.000 1.045 375 K CA 0.799 57.103 56.287 0.029 0.000 1.026 375 K CB 0.731 33.243 32.500 0.020 0.000 0.866 375 K HN 0.836 nan 8.250 nan 0.000 0.530 376 E N 1.094 121.321 120.200 0.045 0.000 2.372 376 E HA 0.560 4.910 4.350 0.000 0.000 0.279 376 E C -1.409 175.221 176.600 0.050 0.000 0.946 376 E CA -0.689 55.737 56.400 0.043 0.000 0.769 376 E CB 1.561 31.285 29.700 0.040 0.000 1.230 376 E HN 0.112 nan 8.360 nan 0.000 0.442 377 I N 2.214 122.808 120.570 0.040 0.000 2.512 377 I HA 0.321 4.492 4.170 0.000 0.000 0.287 377 I C 1.465 177.603 176.117 0.036 0.000 1.069 377 I CA -0.532 60.788 61.300 0.033 0.000 1.056 377 I CB 2.653 40.656 38.000 0.005 0.000 1.229 377 I HN 0.838 nan 8.210 nan 0.000 0.429 378 T N 1.254 115.832 114.554 0.039 0.000 2.985 378 T HA 0.087 4.437 4.350 0.000 0.000 0.266 378 T C 1.044 175.777 174.700 0.055 0.000 1.076 378 T CA 0.851 62.978 62.100 0.047 0.000 1.135 378 T CB 0.157 69.053 68.868 0.046 0.000 0.890 378 T HN 0.670 nan 8.240 nan 0.000 0.480 379 G N 1.215 110.035 108.800 0.034 0.000 3.329 379 G HA2 0.545 4.505 3.960 0.000 0.000 0.180 379 G HA3 0.545 4.505 3.960 0.000 0.000 0.180 379 G C -0.377 174.591 174.900 0.114 0.000 1.640 379 G CA -0.605 44.531 45.100 0.059 0.000 1.018 379 G HN 0.578 nan 8.290 nan 0.000 0.581 380 F N -1.726 118.213 119.950 -0.019 0.000 2.598 380 F HA 0.806 5.333 4.527 0.000 0.000 0.327 380 F C -1.025 174.710 175.800 -0.110 0.000 1.057 380 F CA -1.727 56.240 58.000 -0.055 0.000 0.957 380 F CB 1.784 40.752 39.000 -0.054 0.000 1.278 380 F HN 0.350 nan 8.300 nan 0.000 0.484 381 L N 3.468 124.727 121.223 0.061 0.000 2.305 381 L HA 0.692 5.032 4.340 0.000 0.000 0.284 381 L C -1.680 175.173 176.870 -0.028 0.000 1.013 381 L CA -0.850 53.921 54.840 -0.116 0.000 0.819 381 L CB 1.369 43.261 42.059 -0.278 0.000 1.227 381 L HN 0.817 nan 8.230 nan 0.000 0.417 382 L N 6.812 127.997 121.223 -0.063 0.000 2.372 382 L HA 0.666 5.007 4.340 0.000 0.000 0.273 382 L C -1.490 175.366 176.870 -0.025 0.000 0.989 382 L CA -0.043 54.786 54.840 -0.017 0.000 0.841 382 L CB 1.229 43.305 42.059 0.027 0.000 1.225 382 L HN 0.577 nan 8.230 nan 0.000 0.414 383 I N 4.842 125.391 120.570 -0.035 0.000 2.382 383 I HA 0.368 4.538 4.170 0.000 0.000 0.285 383 I C 0.271 176.426 176.117 0.064 0.000 1.007 383 I CA -0.054 61.265 61.300 0.032 0.000 1.142 383 I CB 1.703 39.660 38.000 -0.072 0.000 1.289 383 I HN 0.653 nan 8.210 nan 0.000 0.453 384 Q N 5.213 125.094 119.800 0.135 0.000 2.179 384 Q HA 0.584 4.924 4.340 0.000 0.000 0.213 384 Q C -0.131 175.988 176.000 0.198 0.000 0.833 384 Q CA -0.260 55.622 55.803 0.131 0.000 0.990 384 Q CB 1.410 30.214 28.738 0.111 0.000 1.132 384 Q HN 0.748 nan 8.270 nan 0.000 0.493 385 A N 0.760 123.771 122.820 0.318 0.000 2.532 385 A HA 0.542 4.862 4.320 0.000 0.000 0.296 385 A C -2.275 175.661 177.584 0.588 0.000 1.058 385 A CA -0.509 51.765 52.037 0.394 0.000 0.729 385 A CB 1.125 20.421 19.000 0.493 0.000 1.285 385 A HN 0.314 nan 8.150 nan 0.000 0.396 386 W N 3.143 124.413 121.300 -0.050 0.000 3.138 386 W HA 0.493 5.153 4.660 0.000 0.000 0.331 386 W C -2.865 173.415 176.519 -0.398 0.000 1.166 386 W CA -2.231 55.037 57.345 -0.129 0.000 1.212 386 W CB 2.108 31.577 29.460 0.016 0.000 1.399 386 W HN 0.534 nan 8.180 nan 0.000 0.514 387 P HA -0.087 nan 4.420 nan 0.000 0.260 387 P C 0.349 177.476 177.300 -0.289 0.000 1.172 387 P CA 0.927 63.652 63.100 -0.626 0.000 0.760 387 P CB 0.558 31.894 31.700 -0.608 0.000 0.773 388 E N 2.563 122.641 120.200 -0.204 0.000 2.338 388 E HA -0.161 4.189 4.350 0.000 0.000 0.197 388 E C 1.192 177.766 176.600 -0.042 0.000 1.007 388 E CA 0.704 57.056 56.400 -0.080 0.000 0.849 388 E CB -0.056 29.599 29.700 -0.075 0.000 0.774 388 E HN 0.435 nan 8.360 nan 0.000 0.506 389 N N -0.442 118.213 118.700 -0.074 0.000 2.235 389 N HA -0.007 4.733 4.740 0.000 0.000 0.209 389 N C -0.218 175.276 175.510 -0.027 0.000 1.122 389 N CA 0.054 53.077 53.050 -0.044 0.000 0.845 389 N CB -0.078 38.376 38.487 -0.056 0.000 1.004 389 N HN -0.081 nan 8.380 nan 0.000 0.499 390 R N 0.281 120.778 120.500 -0.005 0.000 2.338 390 R HA 0.443 4.783 4.340 0.000 0.000 0.317 390 R C 1.229 177.630 176.300 0.169 0.000 0.968 390 R CA -0.076 56.064 56.100 0.066 0.000 0.849 390 R CB -0.451 29.882 30.300 0.055 0.000 1.128 390 R HN 0.464 nan 8.270 nan 0.000 0.448 391 T N -2.147 112.489 114.554 0.136 0.000 3.023 391 T HA -0.002 4.348 4.350 0.000 0.000 0.266 391 T C 0.333 175.137 174.700 0.173 0.000 1.093 391 T CA 1.018 63.201 62.100 0.138 0.000 1.129 391 T CB -0.221 68.707 68.868 0.101 0.000 0.899 391 T HN 0.830 nan 8.240 nan 0.000 0.491 392 D N -0.174 120.359 120.400 0.222 0.000 2.664 392 D HA 0.294 4.934 4.640 0.000 0.000 0.292 392 D C -0.680 175.798 176.300 0.296 0.000 1.214 392 D CA -1.146 52.975 54.000 0.201 0.000 0.932 392 D CB 0.332 41.225 40.800 0.155 0.000 1.420 392 D HN 0.099 nan 8.370 nan 0.000 0.471 393 L N 1.433 122.741 121.223 0.142 0.000 2.583 393 L HA 0.232 4.572 4.340 0.000 0.000 0.239 393 L C 1.209 178.255 176.870 0.293 0.000 1.347 393 L CA -0.339 54.590 54.840 0.148 0.000 1.246 393 L CB -0.934 41.056 42.059 -0.116 0.000 1.496 393 L HN 0.512 nan 8.230 nan 0.000 0.413 394 H N 2.064 121.296 119.070 0.270 0.000 2.394 394 H HA -0.256 4.300 4.556 0.000 0.000 0.297 394 H C 2.086 177.468 175.328 0.089 0.000 1.113 394 H CA 1.973 58.109 56.048 0.147 0.000 1.277 394 H CB 0.496 30.332 29.762 0.123 0.000 1.370 394 H HN 0.560 nan 8.280 nan 0.000 0.506 395 A N -0.619 122.283 122.820 0.136 0.000 2.070 395 A HA -0.070 4.250 4.320 0.000 0.000 0.220 395 A C 1.452 178.808 177.584 -0.381 0.000 1.159 395 A CA 1.170 53.115 52.037 -0.154 0.000 0.656 395 A CB -0.621 18.282 19.000 -0.162 0.000 0.800 395 A HN 0.501 nan 8.150 nan 0.000 0.453 396 F N -0.051 119.890 119.950 -0.015 0.000 2.647 396 F HA 0.138 4.665 4.527 0.000 0.000 0.300 396 F C 1.800 177.510 175.800 -0.149 0.000 1.106 396 F CA 0.284 58.233 58.000 -0.085 0.000 1.313 396 F CB 0.225 39.161 39.000 -0.108 0.000 1.007 396 F HN 0.469 nan 8.300 nan 0.000 0.536 397 E N -0.325 119.841 120.200 -0.058 0.000 2.268 397 E HA -0.167 4.183 4.350 0.000 0.000 0.195 397 E C 1.008 177.534 176.600 -0.124 0.000 0.995 397 E CA 1.166 57.489 56.400 -0.129 0.000 0.836 397 E CB -0.226 29.363 29.700 -0.186 0.000 0.763 397 E HN 0.300 nan 8.360 nan 0.000 0.491 398 N N 0.658 119.305 118.700 -0.088 0.000 2.336 398 N HA 0.038 4.778 4.740 0.000 0.000 0.189 398 N C 0.030 175.517 175.510 -0.038 0.000 1.113 398 N CA -0.056 52.955 53.050 -0.066 0.000 0.858 398 N CB 0.200 38.653 38.487 -0.057 0.000 0.970 398 N HN 0.185 nan 8.380 nan 0.000 0.471 399 L N 1.890 123.104 121.223 -0.015 0.000 2.534 399 L HA -0.035 4.305 4.340 0.000 0.000 0.271 399 L C 1.348 178.192 176.870 -0.044 0.000 1.178 399 L CA 0.550 55.391 54.840 0.002 0.000 0.907 399 L CB 0.621 42.699 42.059 0.033 0.000 1.164 399 L HN -0.042 nan 8.230 nan 0.000 0.482 400 E N 3.737 123.926 120.200 -0.018 0.000 2.201 400 E HA 0.301 4.652 4.350 0.000 0.000 0.193 400 E C -0.497 176.103 176.600 -0.001 0.000 0.957 400 E CA 0.604 56.994 56.400 -0.017 0.000 0.858 400 E CB 0.352 30.049 29.700 -0.004 0.000 0.816 400 E HN 0.609 nan 8.360 nan 0.000 0.475 401 I N 0.261 120.840 120.570 0.014 0.000 2.692 401 I HA 0.303 4.473 4.170 0.000 0.000 0.293 401 I C -1.269 174.871 176.117 0.038 0.000 1.200 401 I CA -0.387 60.934 61.300 0.034 0.000 1.036 401 I CB 2.323 40.348 38.000 0.041 0.000 1.258 401 I HN -0.124 nan 8.210 nan 0.000 0.421 402 I N 5.406 126.010 120.570 0.057 0.000 2.362 402 I HA 0.417 4.587 4.170 0.000 0.000 0.289 402 I C 0.995 177.162 176.117 0.083 0.000 0.994 402 I CA -0.523 60.815 61.300 0.063 0.000 1.158 402 I CB 1.497 39.538 38.000 0.068 0.000 1.315 402 I HN 0.535 nan 8.210 nan 0.000 0.451 403 R N 3.615 124.158 120.500 0.072 0.000 2.055 403 R HA 0.116 4.457 4.340 0.000 0.000 0.228 403 R C 1.393 177.740 176.300 0.079 0.000 1.143 403 R CA 1.486 57.630 56.100 0.072 0.000 0.945 403 R CB -0.498 29.838 30.300 0.060 0.000 0.841 403 R HN 0.961 nan 8.270 nan 0.000 0.429 404 G N -2.448 106.407 108.800 0.092 0.000 2.142 404 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 404 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 404 G C 0.978 175.924 174.900 0.077 0.000 1.015 404 G CA 0.879 46.036 45.100 0.096 0.000 0.716 404 G HN 0.576 nan 8.290 nan 0.000 0.508 405 R N -0.498 120.050 120.500 0.079 0.000 2.081 405 R HA 0.285 4.625 4.340 0.000 0.000 0.235 405 R C 1.751 178.102 176.300 0.085 0.000 1.131 405 R CA 2.604 58.744 56.100 0.067 0.000 0.960 405 R CB -1.051 29.285 30.300 0.060 0.000 0.856 405 R HN 1.534 nan 8.270 nan 0.000 0.436 406 T N -1.359 113.281 114.554 0.143 0.000 2.888 406 T HA 0.677 5.027 4.350 0.000 0.000 0.284 406 T C -0.668 174.222 174.700 0.317 0.000 1.017 406 T CA -0.870 61.356 62.100 0.210 0.000 1.022 406 T CB 2.198 71.221 68.868 0.258 0.000 1.013 406 T HN 0.393 nan 8.240 nan 0.000 0.465 407 K N 0.977 121.453 120.400 0.127 0.000 2.477 407 K HA 0.434 4.754 4.320 0.000 0.000 0.255 407 K C -0.851 175.309 176.600 -0.733 0.000 0.952 407 K CA -0.989 55.152 56.287 -0.244 0.000 0.826 407 K CB 2.413 34.803 32.500 -0.183 0.000 1.331 407 K HN 0.669 nan 8.250 nan 0.000 0.437 408 Q N 2.557 121.598 119.800 -1.266 0.000 2.293 408 Q HA 0.025 4.365 4.340 0.000 0.000 0.263 408 Q C -0.396 175.429 176.000 -0.291 0.000 1.002 408 Q CA 0.555 55.757 55.803 -1.002 0.000 0.910 408 Q CB 0.150 28.360 28.738 -0.881 0.000 1.185 408 Q HN 0.643 nan 8.270 nan 0.000 0.401 409 H N 3.020 121.996 119.070 -0.157 0.000 3.010 409 H HA -0.247 4.310 4.556 0.000 0.000 0.272 409 H C 0.864 176.125 175.328 -0.111 0.000 1.151 409 H CA 1.340 57.349 56.048 -0.065 0.000 1.159 409 H CB -1.563 28.208 29.762 0.015 0.000 1.295 409 H HN 1.170 nan 8.280 nan 0.000 0.344 410 G N 0.037 108.779 108.800 -0.096 0.000 2.143 410 G HA2 -0.377 3.583 3.960 0.000 0.000 0.248 410 G HA3 -0.377 3.583 3.960 0.000 0.000 0.248 410 G C 0.625 175.407 174.900 -0.198 0.000 0.991 410 G CA 1.301 46.332 45.100 -0.114 0.000 0.689 410 G HN 0.632 nan 8.290 nan 0.000 0.522 411 Q N -1.754 117.860 119.800 -0.310 0.000 2.519 411 Q HA 0.430 4.770 4.340 0.000 0.000 0.248 411 Q C -0.073 175.533 176.000 -0.657 0.000 0.804 411 Q CA -0.175 55.282 55.803 -0.577 0.000 0.979 411 Q CB 0.729 28.910 28.738 -0.928 0.000 1.282 411 Q HN 0.403 nan 8.270 nan 0.000 0.558 412 F N 1.346 121.173 119.950 -0.205 0.000 2.427 412 F HA 0.295 4.822 4.527 0.000 0.000 0.346 412 F C 0.930 176.590 175.800 -0.234 0.000 1.120 412 F CA -0.460 57.421 58.000 -0.198 0.000 1.033 412 F CB 1.991 40.886 39.000 -0.174 0.000 1.126 412 F HN 0.077 nan 8.300 nan 0.000 0.462 413 S N 2.007 117.742 115.700 0.059 0.000 2.512 413 S HA 0.323 4.794 4.470 0.000 0.000 0.216 413 S C -0.272 174.416 174.600 0.148 0.000 1.006 413 S CA -0.118 58.151 58.200 0.114 0.000 0.915 413 S CB 0.237 63.499 63.200 0.103 0.000 0.824 413 S HN 0.455 nan 8.310 nan 0.000 0.497 414 L N 1.286 122.573 121.223 0.107 0.000 2.431 414 L HA 0.849 5.189 4.340 0.000 0.000 0.266 414 L C -1.398 175.470 176.870 -0.004 0.000 0.978 414 L CA -0.608 54.262 54.840 0.049 0.000 0.822 414 L CB 1.825 43.913 42.059 0.049 0.000 1.310 414 L HN 0.193 nan 8.230 nan 0.000 0.409 415 A N 4.371 127.160 122.820 -0.052 0.000 2.456 415 A HA 0.780 5.101 4.320 0.000 0.000 0.288 415 A C -1.920 175.598 177.584 -0.110 0.000 1.042 415 A CA -0.474 51.494 52.037 -0.115 0.000 0.738 415 A CB 1.643 20.571 19.000 -0.119 0.000 1.266 415 A HN 0.502 nan 8.150 nan 0.000 0.407 416 V N 2.711 122.552 119.914 -0.121 0.000 2.525 416 V HA 0.600 4.720 4.120 0.000 0.000 0.299 416 V C -0.787 175.258 176.094 -0.082 0.000 1.034 416 V CA -0.508 61.731 62.300 -0.103 0.000 0.863 416 V CB 1.753 33.516 31.823 -0.100 0.000 0.999 416 V HN 0.781 nan 8.190 nan 0.000 0.423 417 V N 2.797 122.681 119.914 -0.050 0.000 2.524 417 V HA 0.423 4.543 4.120 0.000 0.000 0.297 417 V C 0.259 176.354 176.094 0.002 0.000 1.035 417 V CA -0.664 61.616 62.300 -0.034 0.000 0.867 417 V CB 1.605 33.408 31.823 -0.033 0.000 1.004 417 V HN 0.986 nan 8.190 nan 0.000 0.426 418 S N 4.356 120.056 115.700 0.000 0.000 3.436 418 S HA -0.133 4.338 4.470 0.000 0.000 0.393 418 S C -0.298 174.328 174.600 0.042 0.000 0.914 418 S CA 0.382 58.593 58.200 0.019 0.000 1.317 418 S CB -0.923 62.289 63.200 0.019 0.000 0.920 418 S HN 0.487 nan 8.310 nan 0.000 0.564 419 L N 0.997 122.247 121.223 0.045 0.000 2.304 419 L HA 0.593 4.933 4.340 0.000 0.000 0.268 419 L C 1.354 178.269 176.870 0.076 0.000 1.010 419 L CA -0.477 54.410 54.840 0.079 0.000 0.813 419 L CB 0.838 42.941 42.059 0.072 0.000 1.315 419 L HN 0.274 nan 8.230 nan 0.000 0.445 420 N N -0.117 118.645 118.700 0.103 0.000 2.353 420 N HA 0.100 4.840 4.740 0.000 0.000 0.185 420 N C 0.345 175.914 175.510 0.099 0.000 1.098 420 N CA -0.058 53.042 53.050 0.084 0.000 0.872 420 N CB -0.196 38.331 38.487 0.067 0.000 0.970 420 N HN 0.539 nan 8.380 nan 0.000 0.467 421 I N -1.248 119.396 120.570 0.124 0.000 3.003 421 I HA -0.014 4.156 4.170 0.000 0.000 0.294 421 I C 1.114 177.301 176.117 0.117 0.000 1.237 421 I CA 0.367 61.745 61.300 0.130 0.000 1.417 421 I CB 0.633 38.699 38.000 0.109 0.000 1.340 421 I HN 0.018 nan 8.210 nan 0.000 0.594 422 T N 0.069 114.706 114.554 0.138 0.000 3.023 422 T HA 0.278 4.628 4.350 0.000 0.000 0.253 422 T C 0.481 175.339 174.700 0.263 0.000 1.038 422 T CA 0.260 62.459 62.100 0.166 0.000 0.962 422 T CB -0.264 68.697 68.868 0.155 0.000 1.018 422 T HN 0.984 nan 8.240 nan 0.000 0.521 423 S N -0.561 115.271 115.700 0.221 0.000 2.565 423 S HA 0.596 5.066 4.470 0.000 0.000 0.269 423 S C 0.294 174.999 174.600 0.176 0.000 1.153 423 S CA -0.969 57.373 58.200 0.237 0.000 0.835 423 S CB 1.097 64.339 63.200 0.070 0.000 1.122 423 S HN 0.062 nan 8.310 nan 0.000 0.462 424 L N 1.649 123.008 121.223 0.227 0.000 1.993 424 L HA 0.298 4.638 4.340 0.000 0.000 0.206 424 L C 2.252 179.194 176.870 0.119 0.000 1.074 424 L CA 1.448 56.415 54.840 0.211 0.000 0.746 424 L CB -0.989 41.324 42.059 0.423 0.000 0.896 424 L HN 1.292 nan 8.230 nan 0.000 0.435 425 G N -0.432 108.455 108.800 0.146 0.000 2.141 425 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 425 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 425 G C 0.299 175.075 174.900 -0.206 0.000 0.982 425 G CA -0.040 45.073 45.100 0.021 0.000 0.662 425 G HN 0.224 nan 8.290 nan 0.000 0.527 426 L N 1.104 122.008 121.223 -0.531 0.000 2.672 426 L HA 0.256 4.596 4.340 0.000 0.000 0.238 426 L C 2.185 178.208 176.870 -1.411 0.000 1.392 426 L CA -0.128 54.170 54.840 -0.903 0.000 1.238 426 L CB -0.185 41.302 42.059 -0.953 0.000 1.548 426 L HN 0.328 nan 8.230 nan 0.000 0.423 427 R N -1.451 118.574 120.500 -0.791 0.000 2.159 427 R HA -0.106 4.234 4.340 0.000 0.000 0.237 427 R C 1.593 177.704 176.300 -0.315 0.000 1.131 427 R CA 1.285 57.084 56.100 -0.502 0.000 0.982 427 R CB -0.882 29.345 30.300 -0.122 0.000 0.868 427 R HN 0.240 nan 8.270 nan 0.000 0.453 428 S N 0.479 116.006 115.700 -0.289 0.000 2.575 428 S HA 0.161 4.631 4.470 0.000 0.000 0.215 428 S C 0.128 174.637 174.600 -0.153 0.000 0.966 428 S CA -0.478 57.627 58.200 -0.158 0.000 0.911 428 S CB 0.017 63.151 63.200 -0.109 0.000 0.780 428 S HN 0.126 nan 8.310 nan 0.000 0.514 429 L N 3.278 124.340 121.223 -0.269 0.000 2.407 429 L HA 0.219 4.559 4.340 0.000 0.000 0.282 429 L C 0.792 177.656 176.870 -0.010 0.000 1.110 429 L CA 0.528 55.269 54.840 -0.166 0.000 0.863 429 L CB 0.148 42.029 42.059 -0.296 0.000 1.207 429 L HN -0.041 nan 8.230 nan 0.000 0.454 430 K N 3.504 123.911 120.400 0.012 0.000 2.380 430 K HA 0.233 4.553 4.320 0.000 0.000 0.198 430 K C -0.095 176.533 176.600 0.046 0.000 1.070 430 K CA 0.003 56.311 56.287 0.035 0.000 1.040 430 K CB 1.168 33.681 32.500 0.022 0.000 0.903 430 K HN 0.597 nan 8.250 nan 0.000 0.549 431 E N 1.224 121.463 120.200 0.064 0.000 2.321 431 E HA 0.307 4.657 4.350 0.000 0.000 0.281 431 E C -1.580 175.103 176.600 0.137 0.000 0.910 431 E CA -0.454 56.003 56.400 0.095 0.000 0.770 431 E CB 1.687 31.434 29.700 0.079 0.000 1.225 431 E HN 0.026 nan 8.360 nan 0.000 0.417 432 I N 4.356 125.055 120.570 0.215 0.000 2.464 432 I HA 0.156 4.326 4.170 0.000 0.000 0.277 432 I C 0.806 177.081 176.117 0.263 0.000 1.040 432 I CA -0.312 61.147 61.300 0.265 0.000 1.153 432 I CB 1.551 39.796 38.000 0.408 0.000 1.274 432 I HN 0.502 nan 8.210 nan 0.000 0.469 433 S N 2.755 118.552 115.700 0.162 0.000 2.382 433 S HA -0.090 4.380 4.470 0.000 0.000 0.228 433 S C 0.503 175.158 174.600 0.091 0.000 1.027 433 S CA 1.172 59.446 58.200 0.122 0.000 0.991 433 S CB -0.118 63.133 63.200 0.084 0.000 0.823 433 S HN 0.711 nan 8.310 nan 0.000 0.469 434 D N -1.768 118.671 120.400 0.065 0.000 2.602 434 D HA 0.532 5.173 4.640 0.000 0.000 0.236 434 D C -0.355 175.927 176.300 -0.030 0.000 1.209 434 D CA 0.748 54.746 54.000 -0.003 0.000 0.831 434 D CB 1.665 42.465 40.800 -0.001 0.000 1.478 434 D HN 0.323 nan 8.370 nan 0.000 0.438 435 G N 1.585 110.315 108.800 -0.117 0.000 2.692 435 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 435 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 435 G C -0.758 174.031 174.900 -0.185 0.000 1.243 435 G CA -0.538 44.477 45.100 -0.142 0.000 0.782 435 G HN 0.488 nan 8.290 nan 0.000 0.625 436 D N -1.102 119.177 120.400 -0.203 0.000 2.411 436 D HA 0.599 5.239 4.640 0.000 0.000 0.251 436 D C 0.491 176.859 176.300 0.113 0.000 1.201 436 D CA -0.007 53.918 54.000 -0.125 0.000 0.996 436 D CB 1.607 42.303 40.800 -0.173 0.000 1.101 436 D HN 0.510 nan 8.370 nan 0.000 0.504 437 V N 1.255 121.243 119.914 0.124 0.000 2.588 437 V HA 0.451 4.572 4.120 0.000 0.000 0.304 437 V C -0.221 175.844 176.094 -0.048 0.000 1.042 437 V CA -0.798 61.516 62.300 0.022 0.000 0.877 437 V CB 1.971 33.700 31.823 -0.157 0.000 0.996 437 V HN 0.385 nan 8.190 nan 0.000 0.425 438 I N 5.509 125.982 120.570 -0.162 0.000 2.499 438 I HA 0.627 4.797 4.170 0.000 0.000 0.288 438 I C -1.401 174.577 176.117 -0.233 0.000 1.048 438 I CA -0.624 60.504 61.300 -0.287 0.000 1.062 438 I CB 1.505 39.131 38.000 -0.622 0.000 1.238 438 I HN 0.595 nan 8.210 nan 0.000 0.426 439 I N 6.801 127.256 120.570 -0.193 0.000 2.411 439 I HA 0.330 4.500 4.170 0.000 0.000 0.284 439 I C -0.467 175.587 176.117 -0.104 0.000 1.012 439 I CA -0.152 61.073 61.300 -0.126 0.000 1.119 439 I CB 1.800 39.748 38.000 -0.086 0.000 1.261 439 I HN 0.454 nan 8.210 nan 0.000 0.448 440 S N 4.431 120.075 115.700 -0.094 0.000 2.707 440 S HA 0.620 5.090 4.470 0.000 0.000 0.303 440 S C 0.455 175.026 174.600 -0.049 0.000 1.132 440 S CA 0.100 58.251 58.200 -0.083 0.000 1.046 440 S CB 1.111 64.242 63.200 -0.116 0.000 1.004 440 S HN 1.064 nan 8.310 nan 0.000 0.483 441 G N 4.209 112.989 108.800 -0.033 0.000 2.246 441 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 441 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 441 G C -0.505 174.393 174.900 -0.004 0.000 1.055 441 G CA 0.069 45.158 45.100 -0.018 0.000 0.851 441 G HN 0.743 nan 8.290 nan 0.000 0.500 442 N N 0.538 119.239 118.700 0.001 0.000 2.719 442 N HA 0.367 5.107 4.740 0.000 0.000 0.243 442 N C 1.484 177.006 175.510 0.020 0.000 1.104 442 N CA 0.056 53.116 53.050 0.017 0.000 0.981 442 N CB 0.989 39.491 38.487 0.024 0.000 1.290 442 N HN 0.660 nan 8.380 nan 0.000 0.513 443 K N 0.580 120.990 120.400 0.017 0.000 2.360 443 K HA -0.125 4.195 4.320 0.000 0.000 0.201 443 K C 0.073 176.683 176.600 0.017 0.000 1.046 443 K CA 1.192 57.486 56.287 0.013 0.000 0.940 443 K CB 0.120 32.627 32.500 0.011 0.000 0.748 443 K HN 0.272 nan 8.250 nan 0.000 0.465 444 N N 0.557 119.274 118.700 0.029 0.000 2.205 444 N HA 0.048 4.788 4.740 0.000 0.000 0.201 444 N C -0.345 175.193 175.510 0.046 0.000 1.128 444 N CA -0.208 52.863 53.050 0.035 0.000 0.867 444 N CB 0.320 38.835 38.487 0.046 0.000 0.996 444 N HN 0.136 nan 8.380 nan 0.000 0.503 445 L N 1.510 122.764 121.223 0.051 0.000 2.360 445 L HA 0.218 4.558 4.340 0.000 0.000 0.276 445 L C -0.238 176.664 176.870 0.054 0.000 1.121 445 L CA -0.093 54.796 54.840 0.081 0.000 0.845 445 L CB 0.276 42.386 42.059 0.084 0.000 1.143 445 L HN 0.016 nan 8.230 nan 0.000 0.452 446 c N 3.337 121.980 118.600 0.072 0.000 2.668 446 c HA 0.569 5.139 4.570 0.000 0.000 0.355 446 c C 0.344 174.474 174.090 0.067 0.000 1.277 446 c CA -0.215 56.046 56.329 -0.113 0.000 1.787 446 c CB 1.084 43.285 42.510 -0.515 0.000 2.233 446 c HN 0.988 nan 8.230 nan 0.000 0.495 447 Y N -1.464 118.847 120.300 0.020 0.000 3.296 447 Y HA -0.344 4.206 4.550 0.000 0.000 0.436 447 Y C 1.995 177.880 175.900 -0.025 0.000 1.303 447 Y CA 1.183 59.276 58.100 -0.011 0.000 2.243 447 Y CB -2.233 36.224 38.460 -0.004 0.000 0.885 447 Y HN 0.725 nan 8.280 nan 0.000 0.475 448 A N 0.435 123.368 122.820 0.187 0.000 1.958 448 A HA -0.296 4.024 4.320 0.000 0.000 0.221 448 A C 1.766 179.472 177.584 0.203 0.000 1.178 448 A CA 2.474 54.642 52.037 0.218 0.000 0.642 448 A CB -0.695 18.449 19.000 0.239 0.000 0.816 448 A HN 0.648 nan 8.150 nan 0.000 0.453 449 N N -1.021 117.747 118.700 0.114 0.000 2.461 449 N HA -0.027 4.713 4.740 0.000 0.000 0.188 449 N C 1.458 176.980 175.510 0.019 0.000 1.134 449 N CA 1.159 54.265 53.050 0.093 0.000 0.878 449 N CB -0.122 38.396 38.487 0.050 0.000 0.972 449 N HN 0.671 nan 8.380 nan 0.000 0.456 450 T N -2.594 111.933 114.554 -0.046 0.000 3.051 450 T HA 0.102 4.452 4.350 0.000 0.000 0.255 450 T C 0.997 175.571 174.700 -0.210 0.000 1.085 450 T CA -0.087 61.950 62.100 -0.104 0.000 1.109 450 T CB -0.330 68.486 68.868 -0.088 0.000 0.921 450 T HN 0.201 nan 8.240 nan 0.000 0.488 451 I N -0.753 119.600 120.570 -0.362 0.000 3.223 451 I HA 0.465 4.635 4.170 0.000 0.000 0.317 451 I C -0.013 175.833 176.117 -0.451 0.000 1.050 451 I CA -1.138 59.821 61.300 -0.569 0.000 1.069 451 I CB 0.780 38.144 38.000 -1.061 0.000 1.406 451 I HN -0.053 nan 8.210 nan 0.000 0.596 452 N N 1.374 119.793 118.700 -0.469 0.000 2.898 452 N HA 0.253 4.993 4.740 0.000 0.000 0.245 452 N C -0.212 175.104 175.510 -0.322 0.000 1.185 452 N CA -0.639 52.249 53.050 -0.270 0.000 0.879 452 N CB 0.435 38.814 38.487 -0.181 0.000 1.157 452 N HN 0.715 nan 8.380 nan 0.000 0.503 453 W N 1.944 123.086 121.300 -0.262 0.000 2.364 453 W HA -0.176 4.484 4.660 0.000 0.000 0.281 453 W C 2.542 178.535 176.519 -0.877 0.000 1.219 453 W CA 1.103 58.152 57.345 -0.493 0.000 1.220 453 W CB 0.002 29.238 29.460 -0.373 0.000 1.127 453 W HN 0.492 nan 8.180 nan 0.000 0.556 454 K N 0.986 121.226 120.400 -0.268 0.000 2.283 454 K HA -0.068 4.252 4.320 0.000 0.000 0.202 454 K C 1.721 178.254 176.600 -0.111 0.000 1.048 454 K CA 1.875 58.083 56.287 -0.132 0.000 0.948 454 K CB -1.446 31.108 32.500 0.090 0.000 0.742 454 K HN 0.299 nan 8.250 nan 0.000 0.458 455 K N 0.702 121.013 120.400 -0.148 0.000 2.555 455 K HA 0.295 4.615 4.320 0.000 0.000 0.193 455 K C 1.864 178.410 176.600 -0.090 0.000 1.032 455 K CA 1.210 57.439 56.287 -0.097 0.000 1.004 455 K CB -0.545 31.892 32.500 -0.105 0.000 0.804 455 K HN 0.512 nan 8.250 nan 0.000 0.496 456 L N -1.286 119.834 121.223 -0.171 0.000 2.672 456 L HA 0.405 4.745 4.340 0.000 0.000 0.236 456 L C -0.143 176.776 176.870 0.083 0.000 1.092 456 L CA -0.611 54.186 54.840 -0.071 0.000 0.887 456 L CB 0.227 42.239 42.059 -0.079 0.000 1.168 456 L HN 0.123 nan 8.230 nan 0.000 0.502 457 F N 0.612 120.633 119.950 0.119 0.000 2.418 457 F HA 0.391 4.918 4.527 0.000 0.000 0.341 457 F C 1.403 177.242 175.800 0.065 0.000 1.120 457 F CA -0.675 57.383 58.000 0.097 0.000 1.232 457 F CB 0.770 39.827 39.000 0.095 0.000 1.175 457 F HN -0.186 nan 8.300 nan 0.000 0.569 458 G N 0.589 109.546 108.800 0.262 0.000 2.748 458 G HA2 0.091 4.051 3.960 0.000 0.000 0.204 458 G HA3 0.091 4.051 3.960 0.000 0.000 0.204 458 G C 0.074 175.029 174.900 0.092 0.000 1.095 458 G CA 0.057 45.243 45.100 0.143 0.000 0.775 458 G HN 0.546 nan 8.290 nan 0.000 0.531 459 T N 1.360 115.950 114.554 0.061 0.000 2.895 459 T HA 0.558 4.909 4.350 0.000 0.000 0.283 459 T C 0.157 174.849 174.700 -0.012 0.000 1.014 459 T CA -0.342 61.763 62.100 0.008 0.000 1.037 459 T CB 1.950 70.801 68.868 -0.028 0.000 1.006 459 T HN 0.031 nan 8.240 nan 0.000 0.468 460 S N 0.900 116.593 115.700 -0.011 0.000 2.589 460 S HA 0.446 4.916 4.470 0.000 0.000 0.265 460 S C 1.663 176.225 174.600 -0.063 0.000 1.342 460 S CA 0.448 58.638 58.200 -0.017 0.000 1.005 460 S CB 0.228 63.423 63.200 -0.007 0.000 0.909 460 S HN 1.258 nan 8.310 nan 0.000 0.555 461 G N 0.545 109.307 108.800 -0.063 0.000 2.220 461 G HA2 -0.271 3.689 3.960 0.000 0.000 0.269 461 G HA3 -0.271 3.689 3.960 0.000 0.000 0.269 461 G C -0.007 174.788 174.900 -0.176 0.000 0.977 461 G CA 0.308 45.351 45.100 -0.096 0.000 0.634 461 G HN 0.663 nan 8.290 nan 0.000 0.539 462 Q N 0.678 120.310 119.800 -0.280 0.000 2.364 462 Q HA 0.469 4.810 4.340 0.000 0.000 0.267 462 Q C 0.627 176.318 176.000 -0.515 0.000 0.999 462 Q CA 0.794 56.242 55.803 -0.592 0.000 0.886 462 Q CB 0.465 28.511 28.738 -1.153 0.000 1.243 462 Q HN 0.720 nan 8.270 nan 0.000 0.415 463 K N -0.059 120.086 120.400 -0.425 0.000 2.499 463 K HA 0.613 4.933 4.320 0.000 0.000 0.277 463 K C -1.201 175.412 176.600 0.021 0.000 1.025 463 K CA -0.955 55.287 56.287 -0.074 0.000 0.900 463 K CB 1.492 33.983 32.500 -0.015 0.000 1.494 463 K HN 0.279 nan 8.250 nan 0.000 0.442 464 T N 1.432 116.032 114.554 0.077 0.000 2.809 464 T HA 0.311 4.661 4.350 0.000 0.000 0.284 464 T C -1.054 173.582 174.700 -0.108 0.000 0.992 464 T CA -0.800 61.237 62.100 -0.105 0.000 0.957 464 T CB 0.930 69.531 68.868 -0.444 0.000 0.942 464 T HN 0.304 nan 8.240 nan 0.000 0.439 465 K N 3.748 124.086 120.400 -0.104 0.000 2.281 465 K HA 0.454 4.774 4.320 0.000 0.000 0.272 465 K C -0.656 175.868 176.600 -0.127 0.000 1.048 465 K CA -0.439 55.799 56.287 -0.082 0.000 0.898 465 K CB 1.235 33.713 32.500 -0.038 0.000 1.128 465 K HN 0.548 nan 8.250 nan 0.000 0.460 466 I N 6.416 126.929 120.570 -0.095 0.000 2.388 466 I HA 0.299 4.469 4.170 0.000 0.000 0.281 466 I C -0.037 176.052 176.117 -0.047 0.000 1.046 466 I CA -0.610 60.645 61.300 -0.075 0.000 1.187 466 I CB 0.427 38.401 38.000 -0.043 0.000 1.351 466 I HN 0.432 nan 8.210 nan 0.000 0.472 467 I N 1.133 121.670 120.570 -0.054 0.000 2.569 467 I HA 0.566 4.736 4.170 0.000 0.000 0.296 467 I C 0.523 176.619 176.117 -0.035 0.000 1.028 467 I CA -0.695 60.580 61.300 -0.042 0.000 1.082 467 I CB 2.064 40.035 38.000 -0.048 0.000 1.264 467 I HN 0.435 nan 8.210 nan 0.000 0.429 468 S N 2.350 118.035 115.700 -0.025 0.000 3.581 468 S HA -0.178 4.292 4.470 0.000 0.000 0.354 468 S C 0.089 174.681 174.600 -0.014 0.000 1.059 468 S CA 0.682 58.870 58.200 -0.019 0.000 1.060 468 S CB -2.223 60.964 63.200 -0.021 0.000 0.908 468 S HN 0.871 nan 8.310 nan 0.000 0.475 469 N N 0.887 119.581 118.700 -0.011 0.000 2.491 469 N HA 0.302 5.042 4.740 0.000 0.000 0.279 469 N C 0.535 176.043 175.510 -0.005 0.000 1.236 469 N CA -0.785 52.263 53.050 -0.003 0.000 0.982 469 N CB 0.470 38.961 38.487 0.005 0.000 1.194 469 N HN 0.344 nan 8.380 nan 0.000 0.582 470 R N -0.257 120.241 120.500 -0.003 0.000 2.679 470 R HA 0.115 4.455 4.340 0.000 0.000 0.268 470 R C 0.459 176.747 176.300 -0.020 0.000 1.044 470 R CA -0.074 56.019 56.100 -0.012 0.000 1.105 470 R CB 0.044 30.336 30.300 -0.014 0.000 0.989 470 R HN 0.629 nan 8.270 nan 0.000 0.447 471 G N 1.715 110.501 108.800 -0.023 0.000 2.467 471 G HA2 0.010 3.971 3.960 0.000 0.000 0.257 471 G HA3 0.010 3.971 3.960 0.000 0.000 0.257 471 G C 0.292 175.169 174.900 -0.038 0.000 1.227 471 G CA -0.493 44.592 45.100 -0.025 0.000 0.835 471 G HN 0.830 nan 8.290 nan 0.000 0.556 472 E N 0.593 120.771 120.200 -0.037 0.000 2.058 472 E HA -0.235 4.115 4.350 0.000 0.000 0.194 472 E C 2.226 178.796 176.600 -0.050 0.000 0.997 472 E CA 1.206 57.578 56.400 -0.048 0.000 0.801 472 E CB -0.068 29.611 29.700 -0.035 0.000 0.746 472 E HN 0.727 nan 8.360 nan 0.000 0.450 473 N N 0.772 119.451 118.700 -0.036 0.000 2.104 473 N HA -0.192 4.549 4.740 0.000 0.000 0.190 473 N C 2.014 177.502 175.510 -0.036 0.000 1.024 473 N CA 1.511 54.542 53.050 -0.032 0.000 0.853 473 N CB -0.081 38.392 38.487 -0.023 0.000 1.008 473 N HN -0.048 nan 8.380 nan 0.000 0.424 474 S N 0.229 115.908 115.700 -0.036 0.000 2.359 474 S HA -0.155 4.315 4.470 0.000 0.000 0.223 474 S C 2.391 176.961 174.600 -0.050 0.000 1.039 474 S CA 1.562 59.740 58.200 -0.036 0.000 1.042 474 S CB -0.670 62.512 63.200 -0.031 0.000 0.915 474 S HN 0.603 nan 8.310 nan 0.000 0.439 475 c N 1.621 120.176 118.600 -0.076 0.000 2.413 475 c HA -0.017 4.553 4.570 0.000 0.000 0.276 475 c C 3.166 177.195 174.090 -0.102 0.000 1.236 475 c CA 1.525 57.782 56.329 -0.120 0.000 1.735 475 c CB -1.675 40.716 42.510 -0.199 0.000 2.031 475 c HN 0.824 nan 8.230 nan 0.000 0.474 476 K N 0.645 120.997 120.400 -0.081 0.000 2.032 476 K HA -0.031 4.289 4.320 0.000 0.000 0.209 476 K C 2.125 178.702 176.600 -0.038 0.000 1.048 476 K CA 2.057 58.310 56.287 -0.057 0.000 0.927 476 K CB -1.208 31.266 32.500 -0.045 0.000 0.712 476 K HN 0.635 nan 8.250 nan 0.000 0.441 477 A N 1.384 124.184 122.820 -0.033 0.000 1.930 477 A HA -0.052 4.268 4.320 0.000 0.000 0.217 477 A C 2.355 179.928 177.584 -0.018 0.000 1.175 477 A CA 2.156 54.180 52.037 -0.022 0.000 0.627 477 A CB -0.818 18.171 19.000 -0.019 0.000 0.815 477 A HN 0.705 nan 8.150 nan 0.000 0.443 478 T N -3.135 111.405 114.554 -0.024 0.000 3.380 478 T HA 0.407 4.758 4.350 0.000 0.000 0.250 478 T C 1.246 175.942 174.700 -0.007 0.000 1.082 478 T CA 0.774 62.866 62.100 -0.014 0.000 0.968 478 T CB -0.377 68.483 68.868 -0.014 0.000 1.027 478 T HN 1.565 nan 8.240 nan 0.000 0.575 479 G N 1.371 110.165 108.800 -0.010 0.000 2.166 479 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 479 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 479 G C 0.045 174.952 174.900 0.012 0.000 0.986 479 G CA 0.093 45.196 45.100 0.004 0.000 0.683 479 G HN 0.622 nan 8.290 nan 0.000 0.527 480 Q N 0.200 119.979 119.800 -0.034 0.000 2.835 480 Q HA 0.525 4.865 4.340 0.000 0.000 0.235 480 Q C 0.353 176.201 176.000 -0.253 0.000 1.313 480 Q CA 0.086 55.838 55.803 -0.085 0.000 1.053 480 Q CB 0.981 29.626 28.738 -0.155 0.000 1.443 480 Q HN 0.875 nan 8.270 nan 0.000 0.576 481 V N -2.923 116.980 119.914 -0.017 0.000 3.167 481 V HA 0.561 4.681 4.120 0.000 0.000 0.310 481 V C 0.095 176.327 176.094 0.229 0.000 1.207 481 V CA -1.355 60.955 62.300 0.017 0.000 1.059 481 V CB 1.316 33.130 31.823 -0.014 0.000 1.079 481 V HN 0.435 nan 8.190 nan 0.000 0.446 482 c N 1.528 120.239 118.600 0.184 0.000 2.702 482 c HA 0.523 5.093 4.570 0.000 0.000 0.411 482 c C 1.589 175.727 174.090 0.079 0.000 1.286 482 c CA 1.098 57.507 56.329 0.133 0.000 1.979 482 c CB -1.303 41.240 42.510 0.054 0.000 2.728 482 c HN 1.440 nan 8.230 nan 0.000 0.652 483 H N 0.149 119.249 119.070 0.050 0.000 2.660 483 H HA 0.479 5.035 4.556 0.000 0.000 0.374 483 H C 1.199 176.538 175.328 0.019 0.000 1.291 483 H CA 0.192 56.260 56.048 0.033 0.000 1.437 483 H CB 0.189 29.963 29.762 0.021 0.000 1.509 483 H HN 1.017 nan 8.280 nan 0.000 0.614 484 A N 0.339 123.168 122.820 0.015 0.000 1.933 484 A HA 0.015 4.336 4.320 0.000 0.000 0.218 484 A C 2.364 179.950 177.584 0.002 0.000 1.175 484 A CA 1.752 53.793 52.037 0.008 0.000 0.628 484 A CB -0.415 18.590 19.000 0.007 0.000 0.814 484 A HN 0.784 nan 8.150 nan 0.000 0.444 485 L N -0.206 121.019 121.223 0.003 0.000 2.549 485 L HA 0.021 4.361 4.340 0.000 0.000 0.229 485 L C 0.711 177.577 176.870 -0.005 0.000 1.158 485 L CA 0.192 55.032 54.840 -0.001 0.000 0.842 485 L CB -0.766 41.294 42.059 0.001 0.000 0.952 485 L HN 0.406 nan 8.230 nan 0.000 0.452 486 c N -0.024 118.572 118.600 -0.008 0.000 2.652 486 c HA 0.395 4.966 4.570 0.000 0.000 0.412 486 c C 1.304 175.381 174.090 -0.022 0.000 1.294 486 c CA -0.601 55.717 56.329 -0.018 0.000 2.127 486 c CB 0.072 42.569 42.510 -0.023 0.000 2.691 486 c HN 0.626 nan 8.230 nan 0.000 0.615 487 S N 2.632 118.314 115.700 -0.030 0.000 2.645 487 S HA 0.252 4.722 4.470 0.000 0.000 0.266 487 S C -1.717 172.856 174.600 -0.045 0.000 1.258 487 S CA -0.722 57.458 58.200 -0.033 0.000 0.990 487 S CB 0.236 63.416 63.200 -0.034 0.000 0.967 487 S HN 0.599 nan 8.310 nan 0.000 0.556 488 P HA -0.041 nan 4.420 nan 0.000 0.221 488 P C 1.531 178.786 177.300 -0.075 0.000 1.141 488 P CA 1.948 65.017 63.100 -0.050 0.000 0.794 488 P CB -0.447 31.229 31.700 -0.041 0.000 0.764 489 E N 0.007 120.156 120.200 -0.084 0.000 2.204 489 E HA 0.211 4.561 4.350 0.000 0.000 0.194 489 E C 1.186 177.676 176.600 -0.183 0.000 0.989 489 E CA 1.167 57.495 56.400 -0.119 0.000 0.824 489 E CB -0.992 28.646 29.700 -0.102 0.000 0.756 489 E HN 0.428 nan 8.360 nan 0.000 0.477 490 G N -2.279 106.420 108.800 -0.169 0.000 2.384 490 G HA2 0.236 4.196 3.960 0.000 0.000 0.668 490 G HA3 0.236 4.196 3.960 0.000 0.000 0.668 490 G C 0.043 174.797 174.900 -0.244 0.000 1.280 490 G CA -0.090 44.874 45.100 -0.226 0.000 0.992 490 G HN 1.622 nan 8.290 nan 0.000 0.512 491 c N -3.681 114.739 118.600 -0.300 0.000 3.241 491 c HA 0.829 5.399 4.570 0.000 0.000 0.312 491 c C 0.240 174.089 174.090 -0.401 0.000 1.350 491 c CA -0.952 55.219 56.329 -0.263 0.000 1.415 491 c CB 0.967 43.413 42.510 -0.106 0.000 1.770 491 c HN 1.103 nan 8.230 nan 0.000 0.466 492 W N 1.483 122.696 121.300 -0.145 0.000 3.239 492 W HA 0.543 5.203 4.660 0.000 0.000 0.348 492 W C 1.145 177.493 176.519 -0.284 0.000 1.183 492 W CA 0.710 57.964 57.345 -0.151 0.000 1.819 492 W CB 0.610 30.002 29.460 -0.115 0.000 1.091 492 W HN 1.372 nan 8.180 nan 0.000 0.629 493 G N -0.537 108.035 108.800 -0.380 0.000 2.333 493 G HA2 0.014 3.974 3.960 0.000 0.000 0.288 493 G HA3 0.014 3.974 3.960 0.000 0.000 0.288 493 G C -2.353 172.106 174.900 -0.734 0.000 1.286 493 G CA -0.532 44.028 45.100 -0.900 0.000 0.865 493 G HN -0.362 nan 8.290 nan 0.000 0.506 494 P HA 0.056 nan 4.420 nan 0.000 0.217 494 P C 0.414 177.691 177.300 -0.037 0.000 1.150 494 P CA 1.172 64.216 63.100 -0.093 0.000 0.832 494 P CB 0.297 32.012 31.700 0.024 0.000 0.787 495 E N -0.395 119.775 120.200 -0.050 0.000 2.266 495 E HA 0.189 4.540 4.350 0.000 0.000 0.277 495 E C -1.561 175.035 176.600 -0.008 0.000 1.018 495 E CA -2.585 53.808 56.400 -0.013 0.000 0.840 495 E CB -0.002 29.696 29.700 -0.003 0.000 1.082 495 E HN -0.108 nan 8.360 nan 0.000 0.395 496 P HA -0.337 nan 4.420 nan 0.000 0.222 496 P C 1.127 178.431 177.300 0.007 0.000 1.159 496 P CA 2.832 65.935 63.100 0.004 0.000 0.920 496 P CB 0.127 31.831 31.700 0.006 0.000 0.793 497 R N -0.147 120.359 120.500 0.010 0.000 2.303 497 R HA -0.147 4.193 4.340 0.000 0.000 0.225 497 R C 1.468 177.783 176.300 0.025 0.000 1.114 497 R CA 1.965 58.074 56.100 0.014 0.000 1.007 497 R CB -1.899 28.408 30.300 0.012 0.000 0.861 497 R HN 0.331 nan 8.270 nan 0.000 0.471 498 D N -1.170 119.246 120.400 0.026 0.000 2.349 498 D HA 0.124 4.764 4.640 0.000 0.000 0.214 498 D C -0.031 176.316 176.300 0.078 0.000 1.063 498 D CA -0.157 53.881 54.000 0.063 0.000 0.847 498 D CB -0.503 40.313 40.800 0.026 0.000 0.933 498 D HN 0.455 nan 8.370 nan 0.000 0.513 499 c N 0.763 119.382 118.600 0.031 0.000 2.676 499 c HA 0.065 4.635 4.570 0.000 0.000 0.416 499 c C 2.449 176.556 174.090 0.027 0.000 1.299 499 c CA -0.723 55.607 56.329 0.002 0.000 2.048 499 c CB 1.142 43.647 42.510 -0.009 0.000 2.713 499 c HN 0.086 nan 8.230 nan 0.000 0.624 500 V N 2.600 122.496 119.914 -0.029 0.000 2.270 500 V HA -0.075 4.045 4.120 0.000 0.000 0.245 500 V C 1.056 177.145 176.094 -0.008 0.000 1.043 500 V CA 1.821 64.111 62.300 -0.017 0.000 1.014 500 V CB -0.333 31.422 31.823 -0.113 0.000 0.645 500 V HN 0.944 nan 8.190 nan 0.000 0.447 501 S N -2.572 113.112 115.700 -0.026 0.000 2.568 501 S HA 0.668 5.138 4.470 0.000 0.000 0.293 501 S C -0.620 173.972 174.600 -0.013 0.000 1.089 501 S CA -0.453 57.736 58.200 -0.018 0.000 0.945 501 S CB 2.195 65.380 63.200 -0.026 0.000 1.077 501 S HN 0.507 nan 8.310 nan 0.000 0.485 502 C N 0.000 119.295 119.300 -0.008 0.000 2.653 502 C HA 0.000 4.460 4.460 0.000 0.000 0.325 502 C CA 0.000 59.015 59.018 -0.006 0.000 1.963 502 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568