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 2wu1_1_B DATA FIRST_RESID 301 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.380 176.300 0.133 0.000 1.140 301 M CA 0.000 55.364 55.300 0.107 0.000 0.988 301 M CB 0.000 32.623 32.600 0.039 0.000 1.302 302 R N 0.991 121.514 120.500 0.038 0.000 2.474 302 R HA 0.872 5.212 4.340 0.000 0.000 0.295 302 R C -1.512 174.628 176.300 -0.267 0.000 0.980 302 R CA -0.868 55.229 56.100 -0.005 0.000 0.934 302 R CB 2.219 32.526 30.300 0.011 0.000 1.101 302 R HN 0.757 nan 8.270 nan 0.000 0.469 303 L N 3.885 124.806 121.223 -0.503 0.000 2.406 303 L HA 0.474 4.814 4.340 0.000 0.000 0.272 303 L C -1.230 175.357 176.870 -0.472 0.000 0.980 303 L CA -0.811 53.613 54.840 -0.693 0.000 0.831 303 L CB 1.392 42.657 42.059 -1.323 0.000 1.253 303 L HN 0.520 nan 8.230 nan 0.000 0.406 304 I N 6.300 126.586 120.570 -0.474 0.000 2.307 304 I HA 0.351 4.522 4.170 0.000 0.000 0.287 304 I C -2.293 173.601 176.117 -0.373 0.000 1.054 304 I CA -2.486 58.508 61.300 -0.510 0.000 1.218 304 I CB 0.636 38.051 38.000 -0.975 0.000 1.398 304 I HN 0.399 nan 8.210 nan 0.000 0.475 305 P HA 0.474 nan 4.420 nan 0.000 0.283 305 P C -0.457 176.763 177.300 -0.133 0.000 1.412 305 P CA -0.167 62.842 63.100 -0.152 0.000 0.912 305 P CB 0.858 32.518 31.700 -0.067 0.000 1.132 306 L N 1.666 122.807 121.223 -0.137 0.000 2.299 306 L HA 0.521 4.861 4.340 0.000 0.000 0.268 306 L C 1.588 178.425 176.870 -0.055 0.000 1.012 306 L CA -0.536 54.249 54.840 -0.091 0.000 0.816 306 L CB 0.709 42.710 42.059 -0.097 0.000 1.355 306 L HN 0.090 nan 8.230 nan 0.000 0.457 307 T N -2.075 112.460 114.554 -0.030 0.000 3.004 307 T HA 0.059 4.409 4.350 0.000 0.000 0.243 307 T C 0.485 175.176 174.700 -0.015 0.000 1.020 307 T CA 0.612 62.701 62.100 -0.019 0.000 1.145 307 T CB 0.238 69.102 68.868 -0.008 0.000 0.876 307 T HN 0.508 nan 8.240 nan 0.000 0.449 308 T N 0.621 115.169 114.554 -0.009 0.000 2.908 308 T HA 0.624 4.974 4.350 0.000 0.000 0.290 308 T C 1.278 175.977 174.700 -0.001 0.000 1.034 308 T CA -0.207 61.892 62.100 -0.001 0.000 1.010 308 T CB 1.780 70.653 68.868 0.007 0.000 1.068 308 T HN 0.080 nan 8.240 nan 0.000 0.481 309 A N 1.729 124.550 122.820 0.002 0.000 1.940 309 A HA -0.104 4.216 4.320 0.000 0.000 0.219 309 A C 1.960 179.552 177.584 0.014 0.000 1.176 309 A CA 1.812 53.852 52.037 0.004 0.000 0.631 309 A CB -0.530 18.476 19.000 0.009 0.000 0.814 309 A HN 0.824 nan 8.150 nan 0.000 0.446 310 E N -0.166 120.045 120.200 0.018 0.000 2.106 310 E HA -0.162 4.188 4.350 0.000 0.000 0.192 310 E C 2.217 178.841 176.600 0.039 0.000 0.984 310 E CA 1.469 57.885 56.400 0.026 0.000 0.806 310 E CB -0.256 29.458 29.700 0.023 0.000 0.750 310 E HN 0.770 nan 8.360 nan 0.000 0.458 311 Q N -0.267 119.557 119.800 0.040 0.000 2.119 311 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 311 Q C 2.183 178.240 176.000 0.096 0.000 0.972 311 Q CA 1.052 56.894 55.803 0.066 0.000 0.847 311 Q CB 0.059 28.826 28.738 0.049 0.000 0.903 311 Q HN 0.145 nan 8.270 nan 0.000 0.433 312 V N 0.521 120.467 119.914 0.053 0.000 2.261 312 V HA -0.241 3.879 4.120 0.000 0.000 0.246 312 V C 2.253 178.406 176.094 0.098 0.000 1.047 312 V CA 2.113 64.444 62.300 0.053 0.000 1.015 312 V CB -1.256 30.563 31.823 -0.007 0.000 0.642 312 V HN 0.555 nan 8.190 nan 0.000 0.446 313 G N -0.293 108.538 108.800 0.052 0.000 2.476 313 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 313 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 313 G C 1.654 176.594 174.900 0.068 0.000 1.164 313 G CA 1.109 46.231 45.100 0.035 0.000 0.768 313 G HN 0.487 nan 8.290 nan 0.000 0.560 314 K N -0.949 119.502 120.400 0.085 0.000 2.057 314 K HA -0.130 4.190 4.320 0.000 0.000 0.207 314 K C 2.162 178.824 176.600 0.103 0.000 1.049 314 K CA 1.186 57.521 56.287 0.079 0.000 0.931 314 K CB -0.280 32.264 32.500 0.074 0.000 0.714 314 K HN 0.474 nan 8.250 nan 0.000 0.440 315 W N 1.411 122.710 121.300 -0.001 0.000 2.333 315 W HA -0.256 4.405 4.660 0.001 0.000 0.316 315 W C 2.321 178.854 176.519 0.023 0.000 1.215 315 W CA 2.377 59.725 57.345 0.006 0.000 1.278 315 W CB -0.249 29.201 29.460 -0.017 0.000 1.154 315 W HN 0.107 nan 8.180 nan 0.000 0.486 316 A N 0.268 123.305 122.820 0.362 0.000 1.902 316 A HA -0.083 4.237 4.320 0.000 0.000 0.217 316 A C 2.019 179.653 177.584 0.083 0.000 1.181 316 A CA 2.475 54.670 52.037 0.264 0.000 0.623 316 A CB -1.541 17.562 19.000 0.172 0.000 0.818 316 A HN 0.373 nan 8.150 nan 0.000 0.443 317 A N -0.417 122.425 122.820 0.037 0.000 1.902 317 A HA -0.174 4.146 4.320 0.000 0.000 0.217 317 A C 2.252 179.819 177.584 -0.028 0.000 1.181 317 A CA 1.752 53.800 52.037 0.017 0.000 0.623 317 A CB -0.524 18.496 19.000 0.034 0.000 0.818 317 A HN 0.538 nan 8.150 nan 0.000 0.443 318 R N -1.398 119.049 120.500 -0.089 0.000 2.105 318 R HA -0.208 4.132 4.340 0.000 0.000 0.239 318 R C 2.260 178.426 176.300 -0.222 0.000 1.135 318 R CA 1.741 57.740 56.100 -0.168 0.000 0.967 318 R CB -0.472 29.684 30.300 -0.241 0.000 0.861 318 R HN 0.805 nan 8.270 nan 0.000 0.442 319 H N 0.149 118.985 119.070 -0.389 0.000 2.357 319 H HA -0.082 4.474 4.556 0.000 0.000 0.301 319 H C 2.110 177.338 175.328 -0.166 0.000 1.082 319 H CA 1.913 57.740 56.048 -0.368 0.000 1.342 319 H CB 0.038 29.529 29.762 -0.451 0.000 1.389 319 H HN 0.211 nan 8.280 nan 0.000 0.511 320 I N 0.188 120.722 120.570 -0.060 0.000 2.163 320 I HA -0.274 3.896 4.170 0.000 0.000 0.243 320 I C 2.694 178.684 176.117 -0.211 0.000 1.085 320 I CA 0.993 62.249 61.300 -0.074 0.000 1.347 320 I CB -0.229 37.798 38.000 0.045 0.000 1.044 320 I HN 0.077 nan 8.210 nan 0.000 0.408 321 V N 1.065 120.881 119.914 -0.164 0.000 2.332 321 V HA -0.326 3.794 4.120 0.000 0.000 0.248 321 V C 1.975 177.919 176.094 -0.249 0.000 1.055 321 V CA 2.412 64.591 62.300 -0.202 0.000 1.038 321 V CB -0.986 30.762 31.823 -0.126 0.000 0.651 321 V HN 0.486 nan 8.190 nan 0.000 0.450 322 N N -0.532 118.019 118.700 -0.248 0.000 2.166 322 N HA -0.154 4.586 4.740 0.000 0.000 0.186 322 N C 2.049 177.407 175.510 -0.252 0.000 1.019 322 N CA 0.812 53.721 53.050 -0.235 0.000 0.856 322 N CB -0.101 38.242 38.487 -0.241 0.000 0.993 322 N HN 0.343 nan 8.380 nan 0.000 0.426 323 R N 1.015 121.314 120.500 -0.334 0.000 2.075 323 R HA -0.017 4.323 4.340 0.000 0.000 0.232 323 R C 2.169 178.237 176.300 -0.387 0.000 1.126 323 R CA 0.798 56.737 56.100 -0.267 0.000 0.963 323 R CB -0.737 29.453 30.300 -0.183 0.000 0.858 323 R HN 0.348 nan 8.270 nan 0.000 0.435 324 I N 1.404 121.548 120.570 -0.711 0.000 2.179 324 I HA -0.288 3.882 4.170 0.000 0.000 0.242 324 I C 1.886 177.824 176.117 -0.299 0.000 1.088 324 I CA 1.197 62.005 61.300 -0.820 0.000 1.357 324 I CB -0.387 37.143 38.000 -0.784 0.000 1.051 324 I HN 0.116 nan 8.210 nan 0.000 0.409 325 N N 1.099 119.657 118.700 -0.238 0.000 2.120 325 N HA -0.121 4.619 4.740 0.000 0.000 0.188 325 N C 1.873 177.341 175.510 -0.070 0.000 1.024 325 N CA 1.620 54.591 53.050 -0.133 0.000 0.852 325 N CB -0.381 38.028 38.487 -0.130 0.000 1.003 325 N HN 0.351 nan 8.380 nan 0.000 0.424 326 A N 0.142 122.924 122.820 -0.063 0.000 1.933 326 A HA -0.104 4.216 4.320 0.000 0.000 0.218 326 A C 2.091 179.691 177.584 0.027 0.000 1.175 326 A CA 0.817 52.842 52.037 -0.021 0.000 0.628 326 A CB -0.860 18.131 19.000 -0.016 0.000 0.814 326 A HN 0.299 nan 8.150 nan 0.000 0.444 327 F N -0.407 119.494 119.950 -0.081 0.000 2.186 327 F HA 0.022 4.550 4.527 0.000 0.000 0.299 327 F C 1.039 176.818 175.800 -0.035 0.000 1.090 327 F CA 1.596 59.578 58.000 -0.030 0.000 1.307 327 F CB -0.015 39.021 39.000 0.060 0.000 1.019 327 F HN 0.233 nan 8.300 nan 0.000 0.489 328 K N 0.984 121.434 120.400 0.083 0.000 3.939 328 K HA -0.145 4.175 4.320 0.000 0.000 0.281 328 K C -2.595 174.045 176.600 0.066 0.000 0.981 328 K CA 0.113 56.408 56.287 0.013 0.000 0.833 328 K CB -1.168 31.289 32.500 -0.071 0.000 1.501 328 K HN 0.169 nan 8.250 nan 0.000 0.445 329 P HA 0.100 nan 4.420 nan 0.000 0.274 329 P C -0.210 177.148 177.300 0.096 0.000 1.231 329 P CA -0.038 63.254 63.100 0.320 0.000 0.790 329 P CB 1.347 33.281 31.700 0.389 0.000 0.951 330 T N -3.322 111.212 114.554 -0.033 0.000 2.804 330 T HA 0.594 4.944 4.350 0.000 0.000 0.290 330 T C 1.139 175.541 174.700 -0.496 0.000 1.099 330 T CA -0.184 61.678 62.100 -0.397 0.000 1.011 330 T CB 0.923 69.666 68.868 -0.209 0.000 1.291 330 T HN 0.226 nan 8.240 nan 0.000 0.523 331 A N 0.498 122.936 122.820 -0.637 0.000 1.908 331 A HA -0.058 4.262 4.320 0.000 0.000 0.218 331 A C 1.880 179.457 177.584 -0.012 0.000 1.181 331 A CA 2.073 53.995 52.037 -0.193 0.000 0.627 331 A CB -1.228 17.737 19.000 -0.057 0.000 0.818 331 A HN 0.859 nan 8.150 nan 0.000 0.445 332 D N -0.459 119.924 120.400 -0.028 0.000 2.117 332 D HA -0.055 4.585 4.640 0.000 0.000 0.198 332 D C 1.068 177.421 176.300 0.089 0.000 0.982 332 D CA 1.310 55.329 54.000 0.031 0.000 0.828 332 D CB -0.041 40.764 40.800 0.008 0.000 0.967 332 D HN 0.727 nan 8.370 nan 0.000 0.464 333 R N 0.460 121.017 120.500 0.095 0.000 2.407 333 R HA 0.453 4.793 4.340 0.000 0.000 0.298 333 R C -2.938 173.548 176.300 0.310 0.000 1.166 333 R CA -1.538 54.687 56.100 0.209 0.000 1.006 333 R CB 1.856 32.265 30.300 0.182 0.000 1.145 333 R HN -0.108 nan 8.270 nan 0.000 0.538 334 P HA 0.143 nan 4.420 nan 0.000 0.282 334 P C -1.004 176.440 177.300 0.241 0.000 1.259 334 P CA -0.631 62.639 63.100 0.284 0.000 0.826 334 P CB 0.816 32.628 31.700 0.187 0.000 1.064 335 F N 1.773 121.699 119.950 -0.040 0.000 2.427 335 F HA 0.286 4.813 4.527 0.000 0.000 0.352 335 F C -0.483 175.280 175.800 -0.062 0.000 1.100 335 F CA -0.047 57.736 58.000 -0.361 0.000 1.191 335 F CB 0.659 39.420 39.000 -0.397 0.000 1.128 335 F HN -0.033 nan 8.300 nan 0.000 0.533 336 V N 8.082 127.796 119.914 -0.333 0.000 2.384 336 V HA 0.347 4.467 4.120 0.000 0.000 0.287 336 V C -0.362 175.532 176.094 -0.333 0.000 1.020 336 V CA -0.826 61.315 62.300 -0.266 0.000 0.850 336 V CB 1.332 32.972 31.823 -0.304 0.000 0.987 336 V HN 0.666 nan 8.190 nan 0.000 0.436 337 L N 4.132 125.307 121.223 -0.079 0.000 2.333 337 L HA 0.799 5.139 4.340 0.000 0.000 0.280 337 L C 0.522 177.292 176.870 -0.166 0.000 1.004 337 L CA -0.298 54.537 54.840 -0.009 0.000 0.820 337 L CB 1.737 43.948 42.059 0.253 0.000 1.247 337 L HN 0.789 nan 8.230 nan 0.000 0.416 338 G N 5.125 113.635 108.800 -0.483 0.000 2.367 338 G HA2 0.660 4.620 3.960 0.000 0.000 0.314 338 G HA3 0.660 4.620 3.960 0.000 0.000 0.314 338 G C -1.093 173.601 174.900 -0.344 0.000 1.130 338 G CA -0.427 44.064 45.100 -1.016 0.000 0.864 338 G HN 0.480 nan 8.290 nan 0.000 0.486 339 L N 2.633 123.833 121.223 -0.039 0.000 2.409 339 L HA 0.577 4.917 4.340 0.000 0.000 0.262 339 L C -2.376 174.581 176.870 0.146 0.000 0.992 339 L CA -1.966 52.938 54.840 0.107 0.000 0.817 339 L CB 3.430 45.558 42.059 0.115 0.000 1.350 339 L HN 0.388 nan 8.230 nan 0.000 0.411 340 P HA 0.513 nan 4.420 nan 0.000 0.291 340 P C -1.268 175.923 177.300 -0.181 0.000 1.304 340 P CA -0.534 62.519 63.100 -0.079 0.000 0.929 340 P CB 2.073 33.711 31.700 -0.103 0.000 1.317 341 T N -4.017 110.211 114.554 -0.543 0.000 2.870 341 T HA 0.827 5.178 4.350 0.000 0.000 0.277 341 T C 0.306 174.481 174.700 -0.874 0.000 1.000 341 T CA -0.229 61.246 62.100 -1.041 0.000 0.982 341 T CB 0.679 68.496 68.868 -1.752 0.000 1.249 341 T HN 0.864 nan 8.240 nan 0.000 0.589 342 G N -1.032 107.070 108.800 -1.162 0.000 2.498 342 G HA2 0.301 4.261 3.960 0.000 0.000 0.651 342 G HA3 0.301 4.261 3.960 0.000 0.000 0.651 342 G C 0.599 175.502 174.900 0.004 0.000 1.284 342 G CA -0.025 44.798 45.100 -0.461 0.000 0.950 342 G HN 1.384 nan 8.290 nan 0.000 0.511 343 G N -1.281 107.630 108.800 0.185 0.000 2.421 343 G HA2 0.134 4.094 3.960 0.000 0.000 0.217 343 G HA3 0.134 4.094 3.960 0.000 0.000 0.217 343 G C 1.835 176.819 174.900 0.140 0.000 1.143 343 G CA 2.485 47.737 45.100 0.254 0.000 0.784 343 G HN 1.215 nan 8.290 nan 0.000 0.541 344 T N 1.993 116.587 114.554 0.067 0.000 2.652 344 T HA -0.089 4.261 4.350 0.000 0.000 0.267 344 T C -0.076 174.608 174.700 -0.027 0.000 1.039 344 T CA 1.587 63.694 62.100 0.011 0.000 1.153 344 T CB -0.774 68.080 68.868 -0.024 0.000 0.863 344 T HN 0.335 nan 8.240 nan 0.000 0.428 345 P HA 0.201 nan 4.420 nan 0.000 0.253 345 P C 1.179 178.386 177.300 -0.156 0.000 1.260 345 P CA 0.250 63.214 63.100 -0.226 0.000 0.800 345 P CB -0.132 31.304 31.700 -0.440 0.000 1.162 346 M N 0.713 120.351 119.600 0.063 0.000 2.080 346 M HA -0.100 4.380 4.480 0.000 0.000 0.260 346 M C 2.077 178.412 176.300 0.058 0.000 1.068 346 M CA 2.466 57.848 55.300 0.136 0.000 1.109 346 M CB -2.165 30.524 32.600 0.149 0.000 1.342 346 M HN 0.117 nan 8.290 nan 0.000 0.405 347 T N -3.336 111.229 114.554 0.018 0.000 2.962 347 T HA -0.068 4.282 4.350 0.000 0.000 0.270 347 T C 1.705 176.397 174.700 -0.013 0.000 1.088 347 T CA 1.716 63.823 62.100 0.012 0.000 1.127 347 T CB -0.657 68.219 68.868 0.014 0.000 0.883 347 T HN 0.278 nan 8.240 nan 0.000 0.493 348 T N 0.728 115.227 114.554 -0.092 0.000 2.851 348 T HA 0.068 4.418 4.350 0.000 0.000 0.262 348 T C 1.416 176.040 174.700 -0.126 0.000 1.043 348 T CA 0.821 62.835 62.100 -0.145 0.000 1.140 348 T CB -0.414 68.288 68.868 -0.277 0.000 0.872 348 T HN 0.383 nan 8.240 nan 0.000 0.446 349 Y N 2.001 122.241 120.300 -0.100 0.000 2.181 349 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 349 Y C 2.398 178.292 175.900 -0.010 0.000 1.146 349 Y CA 0.356 58.370 58.100 -0.144 0.000 1.164 349 Y CB -0.417 37.939 38.460 -0.172 0.000 0.982 349 Y HN 0.140 nan 8.280 nan 0.000 0.515 350 K N -0.282 120.201 120.400 0.139 0.000 2.032 350 K HA -0.196 4.124 4.320 0.000 0.000 0.209 350 K C 2.377 179.026 176.600 0.082 0.000 1.048 350 K CA 1.375 57.706 56.287 0.074 0.000 0.927 350 K CB -0.501 32.020 32.500 0.035 0.000 0.712 350 K HN 0.269 nan 8.250 nan 0.000 0.441 351 A N 1.611 124.475 122.820 0.072 0.000 1.902 351 A HA -0.139 4.181 4.320 0.000 0.000 0.217 351 A C 2.182 179.836 177.584 0.117 0.000 1.181 351 A CA 1.212 53.292 52.037 0.071 0.000 0.623 351 A CB -0.647 18.382 19.000 0.048 0.000 0.818 351 A HN 0.178 nan 8.150 nan 0.000 0.443 352 L N -0.533 120.786 121.223 0.160 0.000 2.046 352 L HA -0.176 4.164 4.340 0.000 0.000 0.208 352 L C 2.572 179.658 176.870 0.359 0.000 1.077 352 L CA 1.198 56.203 54.840 0.276 0.000 0.747 352 L CB -0.435 41.821 42.059 0.329 0.000 0.896 352 L HN 0.274 nan 8.230 nan 0.000 0.432 353 V N -0.441 119.663 119.914 0.317 0.000 2.332 353 V HA -0.262 3.858 4.120 0.000 0.000 0.248 353 V C 2.507 178.725 176.094 0.207 0.000 1.055 353 V CA 1.646 64.108 62.300 0.270 0.000 1.038 353 V CB -0.444 31.467 31.823 0.147 0.000 0.651 353 V HN 0.440 nan 8.190 nan 0.000 0.450 354 E N -0.492 119.787 120.200 0.132 0.000 2.106 354 E HA -0.149 4.201 4.350 0.000 0.000 0.192 354 E C 2.185 178.836 176.600 0.084 0.000 0.984 354 E CA 1.235 57.683 56.400 0.080 0.000 0.806 354 E CB -0.323 29.405 29.700 0.048 0.000 0.750 354 E HN 0.568 nan 8.360 nan 0.000 0.458 355 M N -0.086 119.584 119.600 0.117 0.000 2.159 355 M HA -0.172 4.308 4.480 0.000 0.000 0.263 355 M C 2.407 178.780 176.300 0.121 0.000 1.063 355 M CA 1.351 56.709 55.300 0.097 0.000 1.110 355 M CB -0.506 32.153 32.600 0.097 0.000 1.374 355 M HN 0.231 nan 8.290 nan 0.000 0.411 356 H N 0.975 120.122 119.070 0.128 0.000 2.299 356 H HA -0.122 4.434 4.556 0.000 0.000 0.302 356 H C 1.820 177.192 175.328 0.073 0.000 1.078 356 H CA 1.609 57.736 56.048 0.131 0.000 1.323 356 H CB 0.096 30.015 29.762 0.261 0.000 1.381 356 H HN 0.296 nan 8.280 nan 0.000 0.498 357 K N 0.244 120.579 120.400 -0.108 0.000 2.152 357 K HA -0.070 4.251 4.320 0.000 0.000 0.206 357 K C 2.139 178.655 176.600 -0.140 0.000 1.048 357 K CA 0.872 57.051 56.287 -0.180 0.000 0.933 357 K CB -0.051 32.427 32.500 -0.036 0.000 0.721 357 K HN 0.291 nan 8.250 nan 0.000 0.447 358 A N 0.329 123.104 122.820 -0.074 0.000 2.239 358 A HA 0.096 4.416 4.320 0.000 0.000 0.209 358 A C 1.361 178.902 177.584 -0.071 0.000 1.171 358 A CA 1.030 53.033 52.037 -0.055 0.000 0.768 358 A CB -0.404 18.581 19.000 -0.025 0.000 0.790 358 A HN 0.448 nan 8.150 nan 0.000 0.478 359 G N -1.333 107.401 108.800 -0.111 0.000 2.136 359 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 359 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 359 G C 0.625 175.490 174.900 -0.057 0.000 0.989 359 G CA 0.575 45.617 45.100 -0.096 0.000 0.682 359 G HN 0.573 nan 8.290 nan 0.000 0.522 360 Q N -0.949 118.827 119.800 -0.039 0.000 2.398 360 Q HA 0.362 4.702 4.340 0.000 0.000 0.204 360 Q C 0.967 176.933 176.000 -0.058 0.000 0.932 360 Q CA 1.367 57.147 55.803 -0.039 0.000 0.916 360 Q CB 0.727 29.447 28.738 -0.029 0.000 1.024 360 Q HN 0.981 nan 8.270 nan 0.000 0.504 361 V N -3.351 116.538 119.914 -0.042 0.000 3.087 361 V HA 0.636 4.757 4.120 0.000 0.000 0.306 361 V C -0.886 175.164 176.094 -0.073 0.000 1.187 361 V CA -1.151 61.061 62.300 -0.147 0.000 0.999 361 V CB 1.994 33.620 31.823 -0.328 0.000 1.049 361 V HN -0.118 nan 8.190 nan 0.000 0.431 362 S N 0.532 116.105 115.700 -0.212 0.000 2.526 362 S HA 0.779 5.249 4.470 0.000 0.000 0.293 362 S C -0.621 173.739 174.600 -0.400 0.000 1.092 362 S CA -0.470 57.656 58.200 -0.124 0.000 0.980 362 S CB 1.415 64.600 63.200 -0.024 0.000 1.048 362 S HN 0.602 nan 8.310 nan 0.000 0.483 363 F N 2.460 122.350 119.950 -0.101 0.000 2.641 363 F HA 0.403 4.930 4.527 0.000 0.000 0.302 363 F C 1.825 177.548 175.800 -0.128 0.000 1.098 363 F CA -0.406 57.533 58.000 -0.100 0.000 1.318 363 F CB 0.226 39.137 39.000 -0.148 0.000 1.035 363 F HN 0.469 nan 8.300 nan 0.000 0.551 364 K N 0.220 120.572 120.400 -0.079 0.000 2.113 364 K HA -0.154 4.166 4.320 0.000 0.000 0.208 364 K C 0.468 176.838 176.600 -0.382 0.000 1.047 364 K CA 1.655 57.779 56.287 -0.271 0.000 0.928 364 K CB -0.395 31.854 32.500 -0.418 0.000 0.716 364 K HN 0.398 nan 8.250 nan 0.000 0.446 365 H N -1.580 117.525 119.070 0.058 0.000 2.505 365 H HA 0.297 4.853 4.556 0.000 0.000 0.260 365 H C -1.221 174.171 175.328 0.106 0.000 1.168 365 H CA -0.671 55.424 56.048 0.078 0.000 0.945 365 H CB 0.749 30.564 29.762 0.088 0.000 1.800 365 H HN -0.197 nan 8.280 nan 0.000 0.586 366 V N 1.706 121.731 119.914 0.184 0.000 2.435 366 V HA 0.233 4.353 4.120 0.000 0.000 0.290 366 V C 0.036 176.192 176.094 0.103 0.000 1.030 366 V CA -0.825 61.609 62.300 0.223 0.000 0.881 366 V CB 2.128 34.175 31.823 0.373 0.000 0.983 366 V HN 0.074 nan 8.190 nan 0.000 0.445 367 V N 4.327 124.241 119.914 -0.001 0.000 2.483 367 V HA 0.624 4.744 4.120 0.000 0.000 0.295 367 V C 0.348 176.333 176.094 -0.182 0.000 1.035 367 V CA -0.272 61.904 62.300 -0.206 0.000 0.896 367 V CB 2.228 33.744 31.823 -0.512 0.000 0.986 367 V HN 1.060 nan 8.190 nan 0.000 0.447 368 T N 1.675 116.072 114.554 -0.262 0.000 2.885 368 T HA 0.785 5.135 4.350 0.000 0.000 0.285 368 T C -1.049 173.412 174.700 -0.398 0.000 1.019 368 T CA -0.509 61.498 62.100 -0.156 0.000 1.010 368 T CB 1.467 70.379 68.868 0.075 0.000 1.022 368 T HN 0.188 nan 8.240 nan 0.000 0.466 369 F N 1.353 121.239 119.950 -0.107 0.000 2.518 369 F HA 0.507 5.034 4.527 0.000 0.000 0.323 369 F C 0.332 176.173 175.800 0.069 0.000 1.129 369 F CA -0.944 57.034 58.000 -0.036 0.000 0.920 369 F CB 2.117 40.999 39.000 -0.198 0.000 1.160 369 F HN 0.564 nan 8.300 nan 0.000 0.440 370 N N 2.069 121.014 118.700 0.409 0.000 2.493 370 N HA 0.375 5.115 4.740 0.000 0.000 0.275 370 N C 0.962 176.719 175.510 0.411 0.000 1.186 370 N CA -0.394 52.854 53.050 0.330 0.000 0.978 370 N CB 1.035 39.669 38.487 0.245 0.000 1.184 370 N HN 0.652 nan 8.380 nan 0.000 0.487 371 M N 0.054 119.834 119.600 0.299 0.000 2.132 371 M HA -0.090 4.390 4.480 0.000 0.000 0.263 371 M C -0.414 175.939 176.300 0.088 0.000 1.065 371 M CA 1.554 56.992 55.300 0.229 0.000 1.122 371 M CB -0.281 32.339 32.600 0.034 0.000 1.365 371 M HN 0.666 nan 8.290 nan 0.000 0.411 372 D N -2.126 118.293 120.400 0.032 0.000 2.713 372 D HA 0.531 5.171 4.640 0.000 0.000 0.306 372 D C -1.138 175.244 176.300 0.136 0.000 1.299 372 D CA -0.775 53.226 54.000 0.003 0.000 0.823 372 D CB 1.107 41.797 40.800 -0.183 0.000 1.353 372 D HN -0.082 nan 8.370 nan 0.000 0.447 373 E N -1.404 118.827 120.200 0.053 0.000 2.380 373 E HA 0.379 4.730 4.350 0.000 0.000 0.281 373 E C -1.934 174.570 176.600 -0.160 0.000 0.999 373 E CA -0.620 55.744 56.400 -0.060 0.000 0.800 373 E CB 0.791 30.517 29.700 0.043 0.000 1.228 373 E HN 0.364 nan 8.360 nan 0.000 0.436 374 Y N 1.206 121.380 120.300 -0.210 0.000 2.497 374 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 374 Y C 0.504 176.371 175.900 -0.055 0.000 1.199 374 Y CA -0.118 57.900 58.100 -0.136 0.000 1.425 374 Y CB 0.709 39.051 38.460 -0.197 0.000 1.291 374 Y HN 0.274 nan 8.280 nan 0.000 0.562 375 V N 2.575 122.591 119.914 0.169 0.000 2.546 375 V HA 0.365 4.485 4.120 0.000 0.000 0.284 375 V C 0.906 177.048 176.094 0.080 0.000 1.050 375 V CA 0.336 62.700 62.300 0.106 0.000 0.981 375 V CB 0.781 32.674 31.823 0.117 0.000 0.990 375 V HN 1.046 nan 8.190 nan 0.000 0.474 376 G N 4.260 113.087 108.800 0.045 0.000 2.166 376 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 376 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 376 G C 0.037 174.938 174.900 0.002 0.000 0.986 376 G CA 0.297 45.410 45.100 0.022 0.000 0.683 376 G HN 0.542 nan 8.290 nan 0.000 0.527 377 L N 0.922 122.151 121.223 0.010 0.000 2.289 377 L HA 0.390 4.731 4.340 0.000 0.000 0.285 377 L C -1.732 175.155 176.870 0.028 0.000 1.049 377 L CA -1.896 52.932 54.840 -0.020 0.000 0.804 377 L CB 1.425 43.468 42.059 -0.026 0.000 1.195 377 L HN -0.129 nan 8.230 nan 0.000 0.428 378 P HA -0.016 nan 4.420 nan 0.000 0.264 378 P C 0.210 177.567 177.300 0.096 0.000 1.193 378 P CA 0.067 63.210 63.100 0.073 0.000 0.763 378 P CB 0.508 32.275 31.700 0.112 0.000 0.810 379 K N 3.751 124.163 120.400 0.019 0.000 2.103 379 K HA -0.212 4.108 4.320 0.000 0.000 0.207 379 K C 1.041 177.668 176.600 0.045 0.000 1.048 379 K CA 1.452 57.716 56.287 -0.039 0.000 0.930 379 K CB 0.014 32.346 32.500 -0.279 0.000 0.716 379 K HN 0.329 nan 8.250 nan 0.000 0.444 380 E N 0.440 120.669 120.200 0.048 0.000 2.481 380 E HA -0.073 4.277 4.350 0.000 0.000 0.195 380 E C -0.032 176.659 176.600 0.152 0.000 1.047 380 E CA 0.034 56.501 56.400 0.112 0.000 0.867 380 E CB -0.170 29.559 29.700 0.050 0.000 0.858 380 E HN 0.372 nan 8.360 nan 0.000 0.513 381 H N 2.529 121.649 119.070 0.084 0.000 3.094 381 H HA -0.043 4.514 4.556 0.000 0.000 0.320 381 H C -1.556 173.840 175.328 0.113 0.000 1.000 381 H CA -0.768 55.331 56.048 0.085 0.000 1.413 381 H CB 1.216 31.029 29.762 0.086 0.000 1.405 381 H HN -0.092 nan 8.280 nan 0.000 0.586 382 P HA -0.093 nan 4.420 nan 0.000 0.225 382 P C 0.788 178.225 177.300 0.229 0.000 1.148 382 P CA 0.887 64.026 63.100 0.065 0.000 0.779 382 P CB 0.492 32.153 31.700 -0.066 0.000 0.780 383 E N -0.081 120.395 120.200 0.461 0.000 2.481 383 E HA 0.034 4.384 4.350 0.000 0.000 0.198 383 E C 0.568 177.383 176.600 0.359 0.000 1.027 383 E CA -0.122 56.448 56.400 0.284 0.000 0.900 383 E CB -0.366 29.267 29.700 -0.111 0.000 0.993 383 E HN 0.198 nan 8.360 nan 0.000 0.482 384 S N -0.223 115.717 115.700 0.401 0.000 2.566 384 S HA -0.060 4.410 4.470 0.000 0.000 0.280 384 S C 0.835 175.726 174.600 0.485 0.000 1.343 384 S CA -0.293 58.127 58.200 0.366 0.000 1.036 384 S CB 0.358 63.767 63.200 0.349 0.000 0.866 384 S HN 0.089 nan 8.310 nan 0.000 0.526 385 Y N 1.015 121.467 120.300 0.254 0.000 2.395 385 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 385 Y C 2.074 178.121 175.900 0.246 0.000 1.123 385 Y CA 0.240 58.433 58.100 0.154 0.000 1.227 385 Y CB -1.513 36.946 38.460 -0.002 0.000 1.012 385 Y HN 0.943 nan 8.280 nan 0.000 0.552 386 Y N 0.503 121.008 120.300 0.342 0.000 2.097 386 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 386 Y C 2.466 178.587 175.900 0.368 0.000 1.152 386 Y CA 2.206 60.504 58.100 0.330 0.000 1.136 386 Y CB -0.431 38.188 38.460 0.266 0.000 0.975 386 Y HN -0.041 nan 8.280 nan 0.000 0.498 387 S N 0.361 116.334 115.700 0.455 0.000 2.368 387 S HA -0.173 4.297 4.470 0.000 0.000 0.224 387 S C 1.733 176.440 174.600 0.179 0.000 1.029 387 S CA 1.152 59.526 58.200 0.290 0.000 0.988 387 S CB -0.916 62.479 63.200 0.325 0.000 0.838 387 S HN 0.596 nan 8.310 nan 0.000 0.462 388 F N 2.572 122.580 119.950 0.096 0.000 2.065 388 F HA -0.185 4.342 4.527 0.000 0.000 0.298 388 F C 2.155 177.861 175.800 -0.158 0.000 1.112 388 F CA 1.510 59.505 58.000 -0.008 0.000 1.212 388 F CB -0.309 38.689 39.000 -0.003 0.000 0.975 388 F HN 0.084 nan 8.300 nan 0.000 0.476 389 M N -0.421 119.211 119.600 0.052 0.000 2.132 389 M HA -0.187 4.294 4.480 0.000 0.000 0.263 389 M C 2.227 178.133 176.300 -0.656 0.000 1.065 389 M CA 1.775 56.834 55.300 -0.401 0.000 1.122 389 M CB -1.754 30.599 32.600 -0.411 0.000 1.365 389 M HN 0.290 nan 8.290 nan 0.000 0.411 390 H N -0.538 118.359 119.070 -0.288 0.000 2.299 390 H HA -0.086 4.470 4.556 0.000 0.000 0.302 390 H C 2.210 177.367 175.328 -0.285 0.000 1.078 390 H CA 2.156 58.073 56.048 -0.217 0.000 1.323 390 H CB -0.132 29.497 29.762 -0.221 0.000 1.381 390 H HN 0.317 nan 8.280 nan 0.000 0.498 391 R N 0.652 121.077 120.500 -0.126 0.000 2.096 391 R HA -0.108 4.232 4.340 0.000 0.000 0.235 391 R C 1.067 177.280 176.300 -0.144 0.000 1.127 391 R CA 1.829 57.846 56.100 -0.140 0.000 0.968 391 R CB 0.043 30.281 30.300 -0.104 0.000 0.861 391 R HN 0.296 nan 8.270 nan 0.000 0.440 392 N N -1.343 117.148 118.700 -0.347 0.000 2.325 392 N HA 0.001 4.741 4.740 0.000 0.000 0.182 392 N C 0.403 175.791 175.510 -0.203 0.000 1.088 392 N CA 0.690 53.525 53.050 -0.357 0.000 0.879 392 N CB 0.447 38.454 38.487 -0.800 0.000 0.983 392 N HN 0.223 nan 8.380 nan 0.000 0.471 393 F N -0.765 118.861 119.950 -0.540 0.000 1.806 393 F HA 0.219 4.746 4.527 0.000 0.000 0.245 393 F C 0.978 176.531 175.800 -0.412 0.000 1.158 393 F CA -0.272 57.384 58.000 -0.574 0.000 1.289 393 F CB -0.547 37.772 39.000 -1.135 0.000 1.718 393 F HN -0.314 nan 8.300 nan 0.000 0.480 394 F N 2.005 121.633 119.950 -0.536 0.000 2.161 394 F HA -0.149 4.378 4.527 0.000 0.000 0.300 394 F C 2.144 177.673 175.800 -0.451 0.000 1.089 394 F CA 1.596 59.231 58.000 -0.607 0.000 1.282 394 F CB -1.381 37.284 39.000 -0.559 0.000 1.010 394 F HN 0.044 nan 8.300 nan 0.000 0.485 395 D N -1.208 119.023 120.400 -0.283 0.000 2.265 395 D HA -0.153 4.487 4.640 0.000 0.000 0.208 395 D C 1.798 177.786 176.300 -0.520 0.000 0.977 395 D CA 1.271 55.009 54.000 -0.436 0.000 0.871 395 D CB -0.326 40.077 40.800 -0.661 0.000 0.925 395 D HN 0.433 nan 8.370 nan 0.000 0.485 396 H N -1.374 117.602 119.070 -0.157 0.000 2.755 396 H HA 0.218 4.774 4.556 0.000 0.000 0.273 396 H C 0.783 176.048 175.328 -0.105 0.000 1.055 396 H CA 0.034 56.023 56.048 -0.098 0.000 1.191 396 H CB 0.716 30.437 29.762 -0.068 0.000 1.536 396 H HN 0.017 nan 8.280 nan 0.000 0.529 397 V N -0.569 119.208 119.914 -0.230 0.000 3.158 397 V HA 0.317 4.437 4.120 0.000 0.000 0.315 397 V C 0.349 176.254 176.094 -0.315 0.000 1.148 397 V CA -0.983 61.058 62.300 -0.433 0.000 1.042 397 V CB 2.371 33.681 31.823 -0.856 0.000 1.101 397 V HN 0.046 nan 8.190 nan 0.000 0.448 398 D N 0.320 120.519 120.400 -0.335 0.000 2.706 398 D HA 0.213 4.853 4.640 0.000 0.000 0.236 398 D C 0.250 176.489 176.300 -0.102 0.000 1.231 398 D CA -0.138 53.800 54.000 -0.102 0.000 0.828 398 D CB 0.061 40.890 40.800 0.048 0.000 1.015 398 D HN 0.660 nan 8.370 nan 0.000 0.484 399 I N 1.172 121.641 120.570 -0.168 0.000 2.416 399 I HA 0.201 4.371 4.170 0.000 0.000 0.288 399 I C -2.195 173.820 176.117 -0.170 0.000 1.051 399 I CA -2.040 59.169 61.300 -0.153 0.000 1.375 399 I CB 1.021 38.886 38.000 -0.226 0.000 1.407 399 I HN -0.187 nan 8.210 nan 0.000 0.516 400 P HA 0.116 nan 4.420 nan 0.000 0.271 400 P C 0.183 177.395 177.300 -0.147 0.000 1.216 400 P CA -0.238 62.795 63.100 -0.111 0.000 0.776 400 P CB 1.021 32.677 31.700 -0.073 0.000 0.881 401 A N 3.271 126.022 122.820 -0.114 0.000 1.948 401 A HA -0.247 4.074 4.320 0.000 0.000 0.220 401 A C 1.822 179.340 177.584 -0.109 0.000 1.177 401 A CA 1.981 53.951 52.037 -0.112 0.000 0.636 401 A CB -1.118 17.852 19.000 -0.050 0.000 0.815 401 A HN 0.753 nan 8.150 nan 0.000 0.449 402 E N -0.784 119.374 120.200 -0.071 0.000 2.418 402 E HA -0.135 4.215 4.350 0.000 0.000 0.197 402 E C 0.759 177.321 176.600 -0.063 0.000 1.026 402 E CA 1.060 57.435 56.400 -0.042 0.000 0.862 402 E CB -0.315 29.383 29.700 -0.003 0.000 0.799 402 E HN 0.483 nan 8.360 nan 0.000 0.518 403 N N 0.455 119.084 118.700 -0.119 0.000 2.336 403 N HA 0.194 4.934 4.740 0.000 0.000 0.189 403 N C -0.262 175.075 175.510 -0.287 0.000 1.113 403 N CA 0.273 53.227 53.050 -0.160 0.000 0.858 403 N CB 0.404 38.817 38.487 -0.123 0.000 0.970 403 N HN 0.244 nan 8.380 nan 0.000 0.471 404 I N 1.153 121.530 120.570 -0.320 0.000 2.315 404 I HA 0.175 4.345 4.170 0.000 0.000 0.291 404 I C -0.375 175.573 176.117 -0.282 0.000 1.006 404 I CA -0.403 60.642 61.300 -0.426 0.000 1.265 404 I CB 0.750 38.370 38.000 -0.632 0.000 1.387 404 I HN -0.107 nan 8.210 nan 0.000 0.475 405 N N 8.366 126.877 118.700 -0.316 0.000 2.442 405 N HA 0.599 5.339 4.740 0.000 0.000 0.274 405 N C -1.138 174.460 175.510 0.147 0.000 1.002 405 N CA -0.451 52.492 53.050 -0.178 0.000 0.910 405 N CB 2.561 40.622 38.487 -0.710 0.000 1.244 405 N HN 0.367 nan 8.380 nan 0.000 0.492 406 L N 1.555 122.948 121.223 0.283 0.000 2.388 406 L HA 0.545 4.885 4.340 0.000 0.000 0.264 406 L C -0.112 176.882 176.870 0.207 0.000 0.998 406 L CA -0.856 54.164 54.840 0.301 0.000 0.817 406 L CB 2.243 44.476 42.059 0.289 0.000 1.338 406 L HN 0.216 nan 8.230 nan 0.000 0.414 407 L N 1.640 122.837 121.223 -0.043 0.000 2.416 407 L HA 0.164 4.504 4.340 0.000 0.000 0.272 407 L C 0.559 177.421 176.870 -0.013 0.000 1.161 407 L CA 0.236 54.945 54.840 -0.217 0.000 0.845 407 L CB 0.411 42.243 42.059 -0.378 0.000 1.119 407 L HN 0.604 nan 8.230 nan 0.000 0.464 408 N N 1.812 120.513 118.700 0.001 0.000 2.448 408 N HA 0.064 4.804 4.740 0.000 0.000 0.250 408 N C 1.100 176.616 175.510 0.011 0.000 1.136 408 N CA -0.125 52.940 53.050 0.025 0.000 0.953 408 N CB 0.859 39.365 38.487 0.031 0.000 1.251 408 N HN 0.836 nan 8.380 nan 0.000 0.502 409 G N 2.705 111.519 108.800 0.024 0.000 2.535 409 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 409 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 409 G C 0.696 175.608 174.900 0.020 0.000 1.122 409 G CA 0.406 45.523 45.100 0.027 0.000 0.769 409 G HN 0.628 nan 8.290 nan 0.000 0.549 410 N N 0.351 119.058 118.700 0.011 0.000 2.416 410 N HA 0.311 5.051 4.740 0.000 0.000 0.267 410 N C 0.395 175.904 175.510 -0.000 0.000 1.294 410 N CA -0.096 52.956 53.050 0.003 0.000 0.891 410 N CB 1.179 39.665 38.487 -0.001 0.000 1.238 410 N HN 0.244 nan 8.380 nan 0.000 0.508 411 A N 1.836 124.657 122.820 0.002 0.000 2.425 411 A HA 0.320 4.640 4.320 0.000 0.000 0.242 411 A C -0.659 176.924 177.584 -0.002 0.000 1.077 411 A CA -0.681 51.359 52.037 0.004 0.000 0.781 411 A CB 0.467 19.473 19.000 0.010 0.000 1.020 411 A HN 0.033 nan 8.150 nan 0.000 0.494 412 P HA -0.050 nan 4.420 nan 0.000 0.215 412 P C 0.019 177.315 177.300 -0.008 0.000 1.157 412 P CA 1.010 64.107 63.100 -0.005 0.000 0.856 412 P CB 0.027 31.726 31.700 -0.002 0.000 0.786 413 D N -0.085 120.314 120.400 -0.002 0.000 2.467 413 D HA 0.109 4.749 4.640 0.000 0.000 0.220 413 D C 1.277 177.576 176.300 -0.001 0.000 1.103 413 D CA -0.541 53.457 54.000 -0.003 0.000 0.886 413 D CB 0.106 40.908 40.800 0.003 0.000 1.025 413 D HN -0.274 nan 8.370 nan 0.000 0.514 414 I N 2.820 123.382 120.570 -0.013 0.000 2.163 414 I HA -0.232 3.938 4.170 0.000 0.000 0.243 414 I C 1.549 177.664 176.117 -0.003 0.000 1.085 414 I CA 1.150 62.442 61.300 -0.014 0.000 1.347 414 I CB -0.566 37.413 38.000 -0.035 0.000 1.044 414 I HN 0.383 nan 8.210 nan 0.000 0.408 415 D N 0.519 120.917 120.400 -0.004 0.000 2.117 415 D HA -0.114 4.527 4.640 0.000 0.000 0.197 415 D C 2.247 178.560 176.300 0.021 0.000 0.987 415 D CA 1.528 55.532 54.000 0.006 0.000 0.829 415 D CB -0.057 40.744 40.800 0.001 0.000 0.961 415 D HN 0.327 nan 8.370 nan 0.000 0.460 416 A N 0.440 123.273 122.820 0.021 0.000 1.930 416 A HA -0.178 4.142 4.320 0.000 0.000 0.217 416 A C 2.089 179.705 177.584 0.052 0.000 1.175 416 A CA 1.768 53.825 52.037 0.034 0.000 0.627 416 A CB -0.527 18.489 19.000 0.028 0.000 0.815 416 A HN 0.156 nan 8.150 nan 0.000 0.443 417 E N 0.047 120.274 120.200 0.045 0.000 2.038 417 E HA -0.193 4.157 4.350 0.000 0.000 0.195 417 E C 1.892 178.545 176.600 0.088 0.000 1.000 417 E CA 2.011 58.447 56.400 0.060 0.000 0.803 417 E CB -0.903 28.814 29.700 0.028 0.000 0.750 417 E HN 0.557 nan 8.360 nan 0.000 0.448 418 C N 0.387 119.724 119.300 0.062 0.000 2.432 418 C HA -0.046 4.414 4.460 0.000 0.000 0.277 418 C C 2.772 177.844 174.990 0.136 0.000 1.249 418 C CA 1.130 60.199 59.018 0.085 0.000 1.725 418 C CB -1.056 26.714 27.740 0.051 0.000 2.028 418 C HN 0.494 nan 8.230 nan 0.000 0.477 419 R N 0.603 121.162 120.500 0.097 0.000 2.096 419 R HA -0.164 4.176 4.340 0.000 0.000 0.235 419 R C 2.192 178.557 176.300 0.108 0.000 1.127 419 R CA 1.558 57.711 56.100 0.088 0.000 0.968 419 R CB -0.280 30.054 30.300 0.057 0.000 0.861 419 R HN 0.610 nan 8.270 nan 0.000 0.440 420 Q N -1.057 118.819 119.800 0.127 0.000 2.167 420 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 420 Q C 1.653 177.777 176.000 0.206 0.000 0.970 420 Q CA 1.518 57.404 55.803 0.139 0.000 0.855 420 Q CB -0.139 28.679 28.738 0.133 0.000 0.911 420 Q HN 0.363 nan 8.270 nan 0.000 0.438 421 Y N 1.754 122.115 120.300 0.102 0.000 2.145 421 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 421 Y C 2.092 178.045 175.900 0.088 0.000 1.145 421 Y CA 1.478 59.666 58.100 0.146 0.000 1.148 421 Y CB 0.126 38.672 38.460 0.143 0.000 0.981 421 Y HN 0.078 nan 8.280 nan 0.000 0.507 422 E N -0.147 120.142 120.200 0.149 0.000 2.077 422 E HA -0.201 4.150 4.350 0.000 0.000 0.193 422 E C 2.022 178.606 176.600 -0.028 0.000 0.989 422 E CA 1.296 57.706 56.400 0.017 0.000 0.800 422 E CB -0.136 29.595 29.700 0.052 0.000 0.746 422 E HN 0.518 nan 8.360 nan 0.000 0.452 423 E N 0.932 121.145 120.200 0.022 0.000 2.077 423 E HA -0.133 4.217 4.350 0.000 0.000 0.193 423 E C 1.965 178.567 176.600 0.004 0.000 0.989 423 E CA 0.594 57.000 56.400 0.011 0.000 0.800 423 E CB -0.117 29.600 29.700 0.030 0.000 0.746 423 E HN 0.041 nan 8.360 nan 0.000 0.452 424 K N 0.765 121.193 120.400 0.046 0.000 2.020 424 K HA -0.115 4.205 4.320 0.000 0.000 0.212 424 K C 2.302 178.979 176.600 0.127 0.000 1.050 424 K CA 0.891 57.258 56.287 0.134 0.000 0.929 424 K CB -0.629 32.045 32.500 0.290 0.000 0.714 424 K HN 0.191 nan 8.250 nan 0.000 0.443 425 I N 0.680 121.127 120.570 -0.204 0.000 2.163 425 I HA -0.307 3.863 4.170 0.000 0.000 0.243 425 I C 2.502 178.547 176.117 -0.119 0.000 1.085 425 I CA 1.126 62.168 61.300 -0.429 0.000 1.347 425 I CB -0.225 37.384 38.000 -0.653 0.000 1.044 425 I HN 0.074 nan 8.210 nan 0.000 0.408 426 R N 0.916 121.362 120.500 -0.091 0.000 2.096 426 R HA -0.123 4.217 4.340 0.000 0.000 0.235 426 R C 2.576 178.855 176.300 -0.036 0.000 1.127 426 R CA 1.754 57.822 56.100 -0.052 0.000 0.968 426 R CB -1.028 29.248 30.300 -0.041 0.000 0.861 426 R HN 0.541 nan 8.270 nan 0.000 0.440 427 S N -0.595 115.070 115.700 -0.059 0.000 2.399 427 S HA -0.153 4.317 4.470 0.000 0.000 0.231 427 S C 1.828 176.314 174.600 -0.190 0.000 1.022 427 S CA 0.980 59.096 58.200 -0.140 0.000 0.983 427 S CB -0.415 62.657 63.200 -0.212 0.000 0.803 427 S HN 0.338 nan 8.310 nan 0.000 0.480 428 Y N 1.889 122.197 120.300 0.013 0.000 2.490 428 Y HA 0.378 4.928 4.550 0.000 0.000 0.285 428 Y C 2.340 178.231 175.900 -0.015 0.000 1.117 428 Y CA 0.207 58.321 58.100 0.024 0.000 1.262 428 Y CB -0.157 38.335 38.460 0.055 0.000 1.043 428 Y HN 0.516 nan 8.280 nan 0.000 0.553 429 G N -0.537 108.310 108.800 0.077 0.000 3.349 429 G HA2 -0.199 3.761 3.960 0.000 0.000 0.202 429 G HA3 -0.199 3.761 3.960 0.000 0.000 0.202 429 G C 0.095 174.959 174.900 -0.059 0.000 1.588 429 G CA -0.096 45.011 45.100 0.012 0.000 1.198 429 G HN 0.163 nan 8.290 nan 0.000 0.588 430 K N -0.134 120.178 120.400 -0.147 0.000 2.546 430 K HA 0.620 4.940 4.320 0.000 0.000 0.264 430 K C -0.903 175.419 176.600 -0.464 0.000 0.937 430 K CA -0.853 55.279 56.287 -0.258 0.000 0.833 430 K CB 2.207 34.568 32.500 -0.232 0.000 1.378 430 K HN 0.240 nan 8.250 nan 0.000 0.432 431 I N 4.538 124.887 120.570 -0.369 0.000 2.396 431 I HA 0.033 4.203 4.170 0.000 0.000 0.289 431 I C 1.313 177.179 176.117 -0.418 0.000 1.056 431 I CA -0.275 60.778 61.300 -0.412 0.000 1.365 431 I CB 0.553 38.394 38.000 -0.266 0.000 1.407 431 I HN 0.638 nan 8.210 nan 0.000 0.509 432 H N 5.733 124.552 119.070 -0.419 0.000 2.428 432 H HA 0.123 4.679 4.556 0.000 0.000 0.296 432 H C -0.004 175.191 175.328 -0.222 0.000 1.062 432 H CA 0.824 56.603 56.048 -0.449 0.000 1.350 432 H CB 0.425 29.538 29.762 -1.081 0.000 1.403 432 H HN 0.312 nan 8.280 nan 0.000 0.533 433 L N 0.040 121.201 121.223 -0.102 0.000 2.516 433 L HA 0.309 4.649 4.340 0.000 0.000 0.267 433 L C -1.957 174.953 176.870 0.066 0.000 0.957 433 L CA -0.733 54.166 54.840 0.099 0.000 0.860 433 L CB 1.618 43.843 42.059 0.278 0.000 1.265 433 L HN -0.207 nan 8.230 nan 0.000 0.403 434 F N 5.815 125.783 119.950 0.030 0.000 2.402 434 F HA 0.631 5.158 4.527 0.000 0.000 0.355 434 F C -0.077 175.728 175.800 0.010 0.000 1.123 434 F CA -0.522 57.485 58.000 0.013 0.000 1.021 434 F CB 1.624 40.609 39.000 -0.025 0.000 1.160 434 F HN 0.586 nan 8.300 nan 0.000 0.451 435 M N 4.772 124.578 119.600 0.343 0.000 2.363 435 M HA 0.740 5.221 4.480 0.000 0.000 0.343 435 M C -0.385 176.024 176.300 0.182 0.000 1.165 435 M CA -0.049 55.361 55.300 0.185 0.000 1.046 435 M CB 1.285 33.926 32.600 0.068 0.000 1.648 435 M HN 0.704 nan 8.290 nan 0.000 0.452 436 G N 1.787 110.618 108.800 0.051 0.000 2.682 436 G HA2 0.697 4.657 3.960 0.000 0.000 0.290 436 G HA3 0.697 4.657 3.960 0.000 0.000 0.290 436 G C -1.313 173.554 174.900 -0.055 0.000 1.425 436 G CA -0.546 44.546 45.100 -0.013 0.000 0.807 436 G HN 0.948 nan 8.290 nan 0.000 0.482 437 G N -2.038 106.719 108.800 -0.071 0.000 2.938 437 G HA2 0.759 4.719 3.960 0.000 0.000 0.258 437 G HA3 0.759 4.719 3.960 0.000 0.000 0.258 437 G C -1.264 173.603 174.900 -0.055 0.000 1.356 437 G CA -0.409 44.652 45.100 -0.065 0.000 1.052 437 G HN 1.536 nan 8.290 nan 0.000 0.550 438 V N -0.885 118.995 119.914 -0.057 0.000 2.888 438 V HA 0.767 4.887 4.120 0.000 0.000 0.309 438 V C 0.486 176.490 176.094 -0.151 0.000 1.114 438 V CA 0.099 62.354 62.300 -0.075 0.000 0.940 438 V CB 1.693 33.490 31.823 -0.043 0.000 1.021 438 V HN 1.222 nan 8.190 nan 0.000 0.426 439 G N 3.057 111.619 108.800 -0.397 0.000 2.562 439 G HA2 0.231 4.191 3.960 0.000 0.000 0.275 439 G HA3 0.231 4.191 3.960 0.000 0.000 0.275 439 G C 0.582 175.332 174.900 -0.250 0.000 1.196 439 G CA -0.282 44.465 45.100 -0.588 0.000 0.908 439 G HN 0.785 nan 8.290 nan 0.000 0.524 440 N N 0.482 119.098 118.700 -0.141 0.000 2.205 440 N HA -0.124 4.616 4.740 0.000 0.000 0.186 440 N C 1.419 176.931 175.510 0.003 0.000 1.015 440 N CA 1.604 54.643 53.050 -0.018 0.000 0.862 440 N CB 0.026 38.516 38.487 0.005 0.000 0.986 440 N HN 0.701 nan 8.380 nan 0.000 0.429 441 D N -1.819 118.489 120.400 -0.153 0.000 2.342 441 D HA 0.215 4.855 4.640 0.000 0.000 0.221 441 D C 1.058 177.098 176.300 -0.435 0.000 1.101 441 D CA 0.225 53.991 54.000 -0.390 0.000 0.837 441 D CB -0.285 40.316 40.800 -0.332 0.000 0.938 441 D HN 0.198 nan 8.370 nan 0.000 0.508 442 G N 0.887 109.656 108.800 -0.053 0.000 2.175 442 G HA2 -0.276 3.685 3.960 0.000 0.000 0.244 442 G HA3 -0.276 3.685 3.960 0.000 0.000 0.244 442 G C 0.162 175.095 174.900 0.056 0.000 0.982 442 G CA 0.161 45.375 45.100 0.190 0.000 0.641 442 G HN 0.831 nan 8.290 nan 0.000 0.527 443 H N -0.326 118.759 119.070 0.025 0.000 2.790 443 H HA 0.657 5.213 4.556 0.000 0.000 0.358 443 H C 0.219 175.560 175.328 0.021 0.000 1.103 443 H CA -0.679 55.383 56.048 0.024 0.000 1.426 443 H CB 0.835 30.619 29.762 0.037 0.000 1.424 443 H HN 0.332 nan 8.280 nan 0.000 0.599 444 I N 2.538 123.236 120.570 0.214 0.000 2.436 444 I HA 0.470 4.640 4.170 0.000 0.000 0.289 444 I C 0.450 176.589 176.117 0.036 0.000 1.010 444 I CA 0.068 61.416 61.300 0.080 0.000 1.098 444 I CB 0.711 38.709 38.000 -0.002 0.000 1.266 444 I HN 1.201 nan 8.210 nan 0.000 0.434 445 A N 5.643 128.432 122.820 -0.053 0.000 5.695 445 A HA -0.320 4.001 4.320 0.000 0.000 0.297 445 A C -0.026 177.409 177.584 -0.247 0.000 1.947 445 A CA 1.381 53.287 52.037 -0.218 0.000 0.717 445 A CB -1.192 17.696 19.000 -0.187 0.000 1.252 445 A HN 0.658 nan 8.150 nan 0.000 0.378 446 F N 1.741 121.614 119.950 -0.127 0.000 2.819 446 F HA 0.253 4.780 4.527 0.000 0.000 0.294 446 F C 0.961 176.657 175.800 -0.173 0.000 1.166 446 F CA -0.749 57.105 58.000 -0.243 0.000 1.374 446 F CB -0.394 38.493 39.000 -0.188 0.000 0.956 446 F HN 0.321 nan 8.300 nan 0.000 0.509 447 N N 2.401 121.134 118.700 0.054 0.000 2.739 447 N HA 0.003 4.743 4.740 0.000 0.000 0.266 447 N C 0.392 175.928 175.510 0.043 0.000 1.168 447 N CA 0.103 53.178 53.050 0.040 0.000 1.055 447 N CB 0.382 38.889 38.487 0.033 0.000 1.393 447 N HN 0.288 nan 8.380 nan 0.000 0.514 448 E N 1.272 121.468 120.200 -0.006 0.000 2.425 448 E HA 0.096 4.446 4.350 0.000 0.000 0.258 448 E C -2.091 174.474 176.600 -0.057 0.000 1.151 448 E CA -1.298 55.088 56.400 -0.024 0.000 0.958 448 E CB -0.156 29.499 29.700 -0.076 0.000 0.968 448 E HN 0.214 nan 8.360 nan 0.000 0.451 449 P HA -0.088 nan 4.420 nan 0.000 0.263 449 P C -0.208 176.936 177.300 -0.260 0.000 1.175 449 P CA 1.498 64.484 63.100 -0.191 0.000 0.761 449 P CB 0.286 31.848 31.700 -0.231 0.000 0.794 450 A N 1.679 124.214 122.820 -0.475 0.000 2.945 450 A HA -0.170 4.150 4.320 0.000 0.000 0.251 450 A C 0.618 177.968 177.584 -0.390 0.000 1.355 450 A CA 0.709 52.227 52.037 -0.864 0.000 0.905 450 A CB -2.468 16.220 19.000 -0.520 0.000 1.104 450 A HN 0.419 nan 8.150 nan 0.000 0.733 451 S N 0.503 116.094 115.700 -0.182 0.000 2.537 451 S HA 0.501 4.971 4.470 0.000 0.000 0.275 451 S C 0.623 175.268 174.600 0.074 0.000 1.272 451 S CA 0.484 58.668 58.200 -0.027 0.000 1.050 451 S CB 1.400 64.599 63.200 -0.002 0.000 0.961 451 S HN 1.358 nan 8.310 nan 0.000 0.496 452 S N 2.492 118.248 115.700 0.092 0.000 2.552 452 S HA 0.069 4.539 4.470 0.000 0.000 0.289 452 S C 1.138 175.794 174.600 0.092 0.000 1.304 452 S CA -0.485 57.784 58.200 0.115 0.000 1.063 452 S CB -0.113 63.133 63.200 0.076 0.000 0.848 452 S HN 0.632 nan 8.310 nan 0.000 0.499 453 L N 3.670 124.950 121.223 0.096 0.000 2.622 453 L HA 0.070 4.410 4.340 0.000 0.000 0.233 453 L C 1.884 178.783 176.870 0.048 0.000 1.156 453 L CA 0.774 55.657 54.840 0.071 0.000 0.866 453 L CB -0.553 41.547 42.059 0.068 0.000 0.980 453 L HN 0.811 nan 8.230 nan 0.000 0.448 454 A N -0.676 122.170 122.820 0.044 0.000 2.564 454 A HA 0.213 4.533 4.320 0.000 0.000 0.279 454 A C 1.008 178.611 177.584 0.032 0.000 1.232 454 A CA -0.233 51.824 52.037 0.033 0.000 0.950 454 A CB 0.013 19.030 19.000 0.028 0.000 1.138 454 A HN 0.298 nan 8.150 nan 0.000 0.526 455 S N 0.302 116.023 115.700 0.035 0.000 2.579 455 S HA 0.522 4.992 4.470 0.000 0.000 0.275 455 S C 0.340 174.957 174.600 0.029 0.000 1.345 455 S CA -0.331 57.888 58.200 0.033 0.000 1.031 455 S CB 1.212 64.433 63.200 0.034 0.000 0.892 455 S HN 0.407 nan 8.310 nan 0.000 0.529 456 R N 0.150 120.669 120.500 0.033 0.000 2.981 456 R HA 0.512 4.852 4.340 0.000 0.000 0.228 456 R C -0.115 176.216 176.300 0.052 0.000 1.421 456 R CA -0.796 55.328 56.100 0.040 0.000 1.073 456 R CB 0.118 30.442 30.300 0.039 0.000 1.568 456 R HN 0.744 nan 8.270 nan 0.000 0.514 457 T N 2.994 117.593 114.554 0.076 0.000 2.888 457 T HA 0.272 4.622 4.350 0.000 0.000 0.301 457 T C 0.466 175.204 174.700 0.062 0.000 1.001 457 T CA 0.093 62.248 62.100 0.091 0.000 1.147 457 T CB 0.264 69.232 68.868 0.166 0.000 0.931 457 T HN 0.480 nan 8.240 nan 0.000 0.541 458 R N 2.034 122.561 120.500 0.046 0.000 2.780 458 R HA 0.411 4.751 4.340 0.000 0.000 0.280 458 R C -1.591 174.726 176.300 0.029 0.000 1.016 458 R CA -0.983 55.136 56.100 0.032 0.000 0.854 458 R CB 0.818 31.135 30.300 0.030 0.000 1.293 458 R HN 0.554 nan 8.270 nan 0.000 0.483 459 I N 1.265 121.846 120.570 0.018 0.000 2.519 459 I HA 0.303 4.473 4.170 0.000 0.000 0.287 459 I C -0.671 175.471 176.117 0.042 0.000 1.047 459 I CA -0.301 61.013 61.300 0.023 0.000 1.381 459 I CB 0.614 38.602 38.000 -0.021 0.000 1.417 459 I HN 0.442 nan 8.210 nan 0.000 0.540 460 K N 4.446 124.891 120.400 0.074 0.000 2.435 460 K HA 0.448 4.768 4.320 0.000 0.000 0.251 460 K C -1.121 175.540 176.600 0.103 0.000 0.954 460 K CA -0.700 55.627 56.287 0.067 0.000 0.820 460 K CB 2.226 34.755 32.500 0.048 0.000 1.292 460 K HN 0.474 nan 8.250 nan 0.000 0.436 461 T N 2.280 116.875 114.554 0.070 0.000 2.758 461 T HA 0.429 4.779 4.350 0.000 0.000 0.285 461 T C 0.352 174.972 174.700 -0.134 0.000 0.981 461 T CA -0.594 61.525 62.100 0.031 0.000 0.965 461 T CB 0.476 69.403 68.868 0.098 0.000 0.927 461 T HN 0.212 nan 8.240 nan 0.000 0.448 462 L N 2.547 123.613 121.223 -0.262 0.000 2.397 462 L HA 0.271 4.612 4.340 0.000 0.000 0.271 462 L C 1.306 178.043 176.870 -0.221 0.000 1.148 462 L CA -0.385 54.263 54.840 -0.319 0.000 0.825 462 L CB 0.664 42.458 42.059 -0.441 0.000 1.117 462 L HN 0.548 nan 8.230 nan 0.000 0.456 463 T N 0.706 115.153 114.554 -0.178 0.000 2.898 463 T HA -0.020 4.330 4.350 0.000 0.000 0.301 463 T C 1.229 175.884 174.700 -0.075 0.000 1.049 463 T CA -0.126 61.917 62.100 -0.095 0.000 1.095 463 T CB 0.449 69.278 68.868 -0.065 0.000 0.976 463 T HN 0.566 nan 8.240 nan 0.000 0.539 464 H N 2.192 121.198 119.070 -0.106 0.000 2.387 464 H HA -0.102 4.454 4.556 0.000 0.000 0.299 464 H C 1.328 176.617 175.328 -0.065 0.000 1.090 464 H CA 1.936 57.928 56.048 -0.093 0.000 1.332 464 H CB 0.269 29.984 29.762 -0.078 0.000 1.386 464 H HN 0.604 nan 8.280 nan 0.000 0.516 465 D N -0.393 119.998 120.400 -0.016 0.000 2.144 465 D HA -0.101 4.539 4.640 0.000 0.000 0.199 465 D C 2.001 178.279 176.300 -0.038 0.000 0.984 465 D CA 1.362 55.344 54.000 -0.030 0.000 0.834 465 D CB -0.313 40.493 40.800 0.010 0.000 0.955 465 D HN 0.387 nan 8.370 nan 0.000 0.465 466 T N 0.804 115.344 114.554 -0.022 0.000 2.821 466 T HA -0.091 4.259 4.350 0.000 0.000 0.267 466 T C 1.973 176.662 174.700 -0.019 0.000 1.046 466 T CA 0.838 62.959 62.100 0.035 0.000 1.139 466 T CB 0.053 68.908 68.868 -0.021 0.000 0.871 466 T HN 0.189 nan 8.240 nan 0.000 0.454 467 R N 0.446 120.860 120.500 -0.144 0.000 2.092 467 R HA 0.030 4.370 4.340 0.000 0.000 0.231 467 R C 2.467 178.678 176.300 -0.148 0.000 1.119 467 R CA 0.743 56.733 56.100 -0.184 0.000 0.970 467 R CB -0.642 29.484 30.300 -0.290 0.000 0.864 467 R HN 0.232 nan 8.270 nan 0.000 0.440 468 V N 1.358 121.152 119.914 -0.200 0.000 2.343 468 V HA -0.237 3.884 4.120 0.000 0.000 0.247 468 V C 2.507 178.593 176.094 -0.014 0.000 1.051 468 V CA 1.972 64.192 62.300 -0.134 0.000 1.036 468 V CB -0.691 31.036 31.823 -0.159 0.000 0.654 468 V HN 0.394 nan 8.190 nan 0.000 0.451 469 A N 0.626 123.462 122.820 0.026 0.000 1.883 469 A HA -0.224 4.096 4.320 0.000 0.000 0.217 469 A C 1.877 179.579 177.584 0.197 0.000 1.186 469 A CA 2.222 54.321 52.037 0.103 0.000 0.624 469 A CB -0.620 18.460 19.000 0.133 0.000 0.822 469 A HN 0.599 nan 8.150 nan 0.000 0.444 470 N N 0.042 118.899 118.700 0.262 0.000 2.398 470 N HA -0.030 4.710 4.740 0.000 0.000 0.188 470 N C 1.561 177.383 175.510 0.520 0.000 1.122 470 N CA 0.995 54.349 53.050 0.507 0.000 0.866 470 N CB -0.118 38.685 38.487 0.527 0.000 0.970 470 N HN 0.633 nan 8.380 nan 0.000 0.462 471 S N 0.586 116.436 115.700 0.250 0.000 2.481 471 S HA -0.026 4.444 4.470 0.000 0.000 0.231 471 S C 1.696 176.411 174.600 0.191 0.000 0.996 471 S CA 0.187 58.517 58.200 0.217 0.000 0.942 471 S CB -0.061 63.173 63.200 0.055 0.000 0.768 471 S HN 0.205 nan 8.310 nan 0.000 0.520 472 R N -0.088 120.444 120.500 0.052 0.000 2.200 472 R HA -0.004 4.336 4.340 0.000 0.000 0.234 472 R C 1.004 177.171 176.300 -0.221 0.000 1.127 472 R CA 1.601 57.607 56.100 -0.157 0.000 0.989 472 R CB -0.537 29.544 30.300 -0.365 0.000 0.869 472 R HN 0.520 nan 8.270 nan 0.000 0.459 473 F N -1.543 118.513 119.950 0.177 0.000 2.746 473 F HA 0.170 4.697 4.527 0.000 0.000 0.297 473 F C 0.523 176.212 175.800 -0.186 0.000 1.113 473 F CA 0.056 58.077 58.000 0.035 0.000 1.367 473 F CB 0.425 39.457 39.000 0.053 0.000 1.111 473 F HN -0.156 nan 8.300 nan 0.000 0.590 474 F N 0.277 120.345 119.950 0.197 0.000 2.928 474 F HA 0.260 4.787 4.527 0.000 0.000 0.337 474 F C 0.218 176.058 175.800 0.066 0.000 1.259 474 F CA -1.105 56.966 58.000 0.119 0.000 1.267 474 F CB -0.567 38.460 39.000 0.045 0.000 0.986 474 F HN -0.084 nan 8.300 nan 0.000 0.507 475 D N 1.258 121.745 120.400 0.146 0.000 2.723 475 D HA -0.281 4.359 4.640 0.000 0.000 0.236 475 D C -0.104 176.238 176.300 0.070 0.000 1.138 475 D CA 0.907 54.956 54.000 0.081 0.000 0.676 475 D CB -1.123 39.720 40.800 0.071 0.000 1.069 475 D HN 0.659 nan 8.370 nan 0.000 0.430 476 N N -0.059 118.684 118.700 0.070 0.000 2.725 476 N HA -0.221 4.519 4.740 0.000 0.000 0.249 476 N C -0.825 174.711 175.510 0.044 0.000 1.103 476 N CA 1.218 54.294 53.050 0.043 0.000 0.707 476 N CB -0.287 38.209 38.487 0.015 0.000 1.043 476 N HN 0.348 nan 8.380 nan 0.000 0.553 477 D N -0.194 120.249 120.400 0.072 0.000 2.453 477 D HA 0.340 4.980 4.640 0.000 0.000 0.238 477 D C 0.871 177.175 176.300 0.006 0.000 1.088 477 D CA -0.530 53.495 54.000 0.043 0.000 0.854 477 D CB 1.275 42.112 40.800 0.063 0.000 1.076 477 D HN -0.081 nan 8.370 nan 0.000 0.533 478 V N 3.691 123.583 119.914 -0.037 0.000 2.548 478 V HA -0.151 3.969 4.120 0.000 0.000 0.249 478 V C 1.681 177.688 176.094 -0.145 0.000 1.055 478 V CA 1.025 63.261 62.300 -0.106 0.000 1.065 478 V CB -0.379 31.375 31.823 -0.116 0.000 0.681 478 V HN 0.531 nan 8.190 nan 0.000 0.462 479 N N 0.103 118.746 118.700 -0.094 0.000 2.550 479 N HA -0.120 4.620 4.740 0.000 0.000 0.186 479 N C 1.673 177.099 175.510 -0.141 0.000 1.110 479 N CA 0.636 53.624 53.050 -0.104 0.000 0.912 479 N CB -0.218 38.235 38.487 -0.056 0.000 0.968 479 N HN 0.570 nan 8.380 nan 0.000 0.448 480 Q N 0.148 119.859 119.800 -0.149 0.000 2.269 480 Q HA 0.103 4.443 4.340 0.000 0.000 0.201 480 Q C -0.060 175.619 176.000 -0.535 0.000 0.946 480 Q CA 0.218 55.919 55.803 -0.170 0.000 0.877 480 Q CB 0.526 29.290 28.738 0.043 0.000 0.963 480 Q HN 0.113 nan 8.270 nan 0.000 0.472 481 V N 3.706 123.178 119.914 -0.736 0.000 2.585 481 V HA 0.037 4.157 4.120 0.000 0.000 0.296 481 V C -2.113 173.500 176.094 -0.803 0.000 1.035 481 V CA -1.042 60.547 62.300 -1.185 0.000 1.084 481 V CB 0.260 31.621 31.823 -0.771 0.000 0.953 481 V HN 0.141 nan 8.190 nan 0.000 0.483 482 P HA 0.158 nan 4.420 nan 0.000 0.269 482 P C 0.396 177.438 177.300 -0.430 0.000 1.209 482 P CA -0.170 62.611 63.100 -0.532 0.000 0.776 482 P CB 0.498 31.902 31.700 -0.494 0.000 0.876 483 K N 1.206 121.342 120.400 -0.440 0.000 2.361 483 K HA 0.041 4.361 4.320 0.000 0.000 0.196 483 K C -0.015 176.103 176.600 -0.804 0.000 1.039 483 K CA 0.927 56.818 56.287 -0.660 0.000 1.001 483 K CB -0.022 31.991 32.500 -0.811 0.000 0.795 483 K HN 0.493 nan 8.250 nan 0.000 0.495 484 Y N 0.046 120.278 120.300 -0.113 0.000 2.570 484 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 484 Y C -0.264 175.615 175.900 -0.035 0.000 1.014 484 Y CA -1.455 56.594 58.100 -0.084 0.000 1.063 484 Y CB 1.922 40.348 38.460 -0.056 0.000 1.272 484 Y HN -0.138 nan 8.280 nan 0.000 0.477 485 A N 1.780 124.684 122.820 0.140 0.000 2.520 485 A HA 0.711 5.032 4.320 0.000 0.000 0.298 485 A C -1.780 175.883 177.584 0.131 0.000 1.051 485 A CA -0.789 51.330 52.037 0.136 0.000 0.690 485 A CB 1.163 20.267 19.000 0.173 0.000 1.281 485 A HN 0.734 nan 8.150 nan 0.000 0.402 486 L N 1.429 122.706 121.223 0.089 0.000 2.305 486 L HA 0.629 4.970 4.340 0.000 0.000 0.281 486 L C 0.421 177.323 176.870 0.054 0.000 1.085 486 L CA -0.092 54.773 54.840 0.041 0.000 0.813 486 L CB 1.512 43.557 42.059 -0.024 0.000 1.157 486 L HN 0.787 nan 8.230 nan 0.000 0.436 487 T N 2.149 116.732 114.554 0.048 0.000 2.956 487 T HA 0.413 4.763 4.350 0.000 0.000 0.312 487 T C -0.458 174.268 174.700 0.044 0.000 1.151 487 T CA -0.568 61.558 62.100 0.044 0.000 1.024 487 T CB 1.475 70.396 68.868 0.089 0.000 1.140 487 T HN 0.370 nan 8.240 nan 0.000 0.473 488 V N 2.857 122.810 119.914 0.064 0.000 3.139 488 V HA 0.763 4.883 4.120 0.000 0.000 0.307 488 V C 0.928 177.035 176.094 0.022 0.000 1.095 488 V CA 0.202 62.558 62.300 0.094 0.000 1.160 488 V CB 0.078 31.989 31.823 0.146 0.000 1.003 488 V HN 1.025 nan 8.190 nan 0.000 0.489 489 G N 1.123 109.937 108.800 0.023 0.000 2.511 489 G HA2 0.466 4.426 3.960 0.000 0.000 0.316 489 G HA3 0.466 4.426 3.960 0.000 0.000 0.316 489 G C 0.619 175.501 174.900 -0.029 0.000 1.210 489 G CA -0.219 44.884 45.100 0.004 0.000 0.969 489 G HN 0.896 nan 8.290 nan 0.000 0.492 490 V N 1.269 121.175 119.914 -0.013 0.000 2.287 490 V HA -0.131 3.989 4.120 0.000 0.000 0.248 490 V C 3.125 179.215 176.094 -0.007 0.000 1.053 490 V CA 2.553 64.843 62.300 -0.016 0.000 1.027 490 V CB -1.184 30.650 31.823 0.018 0.000 0.646 490 V HN 0.842 nan 8.190 nan 0.000 0.447 491 G N -0.103 108.704 108.800 0.012 0.000 2.469 491 G HA2 -0.277 3.684 3.960 0.000 0.000 0.219 491 G HA3 -0.277 3.684 3.960 0.000 0.000 0.219 491 G C 1.665 176.573 174.900 0.014 0.000 1.150 491 G CA 1.703 46.814 45.100 0.019 0.000 0.763 491 G HN 0.500 nan 8.290 nan 0.000 0.561 492 T N 1.339 115.896 114.554 0.005 0.000 2.720 492 T HA -0.077 4.273 4.350 0.000 0.000 0.268 492 T C 2.416 177.114 174.700 -0.003 0.000 1.037 492 T CA 1.095 63.202 62.100 0.011 0.000 1.144 492 T CB -0.236 68.651 68.868 0.032 0.000 0.864 492 T HN 0.158 nan 8.240 nan 0.000 0.444 493 L N 0.292 121.456 121.223 -0.098 0.000 2.046 493 L HA -0.021 4.319 4.340 0.000 0.000 0.208 493 L C 2.428 179.293 176.870 -0.009 0.000 1.077 493 L CA 1.163 55.889 54.840 -0.190 0.000 0.747 493 L CB -0.515 41.364 42.059 -0.299 0.000 0.896 493 L HN 0.232 nan 8.230 nan 0.000 0.432 494 L N -0.687 120.569 121.223 0.056 0.000 2.362 494 L HA -0.186 4.154 4.340 0.000 0.000 0.219 494 L C 1.628 178.609 176.870 0.185 0.000 1.134 494 L CA 0.567 55.526 54.840 0.198 0.000 0.807 494 L CB -0.443 41.691 42.059 0.125 0.000 0.927 494 L HN 0.271 nan 8.230 nan 0.000 0.447 495 D N 0.348 120.810 120.400 0.105 0.000 2.347 495 D HA 0.062 4.703 4.640 0.000 0.000 0.215 495 D C 1.076 177.436 176.300 0.100 0.000 0.976 495 D CA 0.339 54.380 54.000 0.070 0.000 0.884 495 D CB 0.097 40.913 40.800 0.026 0.000 0.915 495 D HN 0.213 nan 8.370 nan 0.000 0.526 496 A N 0.828 123.753 122.820 0.174 0.000 2.445 496 A HA 0.012 4.333 4.320 0.000 0.000 0.242 496 A C 1.466 179.198 177.584 0.247 0.000 1.075 496 A CA -0.116 52.029 52.037 0.181 0.000 0.777 496 A CB 0.462 19.617 19.000 0.259 0.000 1.013 496 A HN 0.109 nan 8.150 nan 0.000 0.493 497 E N 0.571 120.856 120.200 0.141 0.000 2.072 497 E HA -0.121 4.229 4.350 0.000 0.000 0.191 497 E C 0.504 177.284 176.600 0.300 0.000 0.985 497 E CA 1.368 57.876 56.400 0.180 0.000 0.801 497 E CB 0.125 29.904 29.700 0.133 0.000 0.750 497 E HN 0.749 nan 8.360 nan 0.000 0.452 498 E N -0.467 119.875 120.200 0.238 0.000 2.331 498 E HA 0.370 4.720 4.350 0.000 0.000 0.275 498 E C -1.853 174.794 176.600 0.078 0.000 0.895 498 E CA -0.727 55.800 56.400 0.212 0.000 0.753 498 E CB 2.350 32.193 29.700 0.239 0.000 1.216 498 E HN -0.056 nan 8.360 nan 0.000 0.434 499 V N 4.677 124.543 119.914 -0.080 0.000 2.487 499 V HA 0.441 4.561 4.120 0.000 0.000 0.298 499 V C -0.349 175.730 176.094 -0.025 0.000 1.028 499 V CA -0.657 61.583 62.300 -0.100 0.000 0.860 499 V CB 1.618 33.238 31.823 -0.338 0.000 0.991 499 V HN 0.778 nan 8.190 nan 0.000 0.427 500 M N 6.412 126.036 119.600 0.040 0.000 2.134 500 M HA 0.594 5.074 4.480 0.000 0.000 0.310 500 M C -1.838 174.462 176.300 -0.000 0.000 0.966 500 M CA -0.485 54.833 55.300 0.029 0.000 0.922 500 M CB 1.069 33.729 32.600 0.101 0.000 1.537 500 M HN 0.420 nan 8.290 nan 0.000 0.424 501 I N 5.495 126.037 120.570 -0.047 0.000 2.377 501 I HA 0.386 4.556 4.170 0.000 0.000 0.293 501 I C -0.697 175.376 176.117 -0.073 0.000 0.987 501 I CA -0.820 60.444 61.300 -0.060 0.000 1.185 501 I CB 1.411 39.367 38.000 -0.074 0.000 1.341 501 I HN 0.596 nan 8.210 nan 0.000 0.455 502 L N 6.978 128.161 121.223 -0.067 0.000 2.289 502 L HA 0.490 4.830 4.340 0.000 0.000 0.285 502 L C -0.045 176.783 176.870 -0.070 0.000 1.049 502 L CA -0.538 54.259 54.840 -0.072 0.000 0.804 502 L CB 1.524 43.543 42.059 -0.068 0.000 1.195 502 L HN 0.199 nan 8.230 nan 0.000 0.428 503 V N 5.510 125.377 119.914 -0.077 0.000 2.409 503 V HA 0.533 4.653 4.120 0.000 0.000 0.290 503 V C -0.264 175.798 176.094 -0.054 0.000 1.017 503 V CA -0.539 61.722 62.300 -0.065 0.000 0.841 503 V CB 1.755 33.530 31.823 -0.080 0.000 1.003 503 V HN 0.485 nan 8.190 nan 0.000 0.426 504 L N 4.150 125.353 121.223 -0.033 0.000 2.410 504 L HA 0.950 5.290 4.340 0.000 0.000 0.270 504 L C 0.434 177.299 176.870 -0.008 0.000 0.983 504 L CA -0.371 54.456 54.840 -0.021 0.000 0.822 504 L CB 2.063 44.115 42.059 -0.010 0.000 1.285 504 L HN 0.925 nan 8.230 nan 0.000 0.409 505 G N 1.122 109.917 108.800 -0.008 0.000 2.675 505 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 505 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 505 G C 0.457 175.357 174.900 -0.000 0.000 1.215 505 G CA -0.137 44.963 45.100 0.000 0.000 0.777 505 G HN 0.852 nan 8.290 nan 0.000 0.638 506 S N -0.395 115.307 115.700 0.003 0.000 2.447 506 S HA -0.090 4.380 4.470 0.000 0.000 0.233 506 S C 1.784 176.391 174.600 0.013 0.000 1.006 506 S CA 1.750 59.953 58.200 0.004 0.000 0.957 506 S CB 0.005 63.208 63.200 0.005 0.000 0.773 506 S HN 0.699 nan 8.310 nan 0.000 0.507 507 Q N 0.707 120.517 119.800 0.017 0.000 2.439 507 Q HA 0.065 4.405 4.340 0.000 0.000 0.211 507 Q C 0.967 176.987 176.000 0.033 0.000 0.978 507 Q CA 0.805 56.624 55.803 0.027 0.000 0.897 507 Q CB -0.063 28.692 28.738 0.028 0.000 0.956 507 Q HN 0.521 nan 8.270 nan 0.000 0.483 508 K N -0.953 119.459 120.400 0.021 0.000 2.358 508 K HA 0.243 4.563 4.320 0.000 0.000 0.197 508 K C 1.427 178.035 176.600 0.013 0.000 1.025 508 K CA 0.314 56.613 56.287 0.021 0.000 1.104 508 K CB 0.548 33.047 32.500 -0.000 0.000 0.855 508 K HN 0.033 nan 8.250 nan 0.000 0.531 509 A N 1.249 124.073 122.820 0.008 0.000 1.933 509 A HA -0.077 4.243 4.320 0.000 0.000 0.218 509 A C 2.114 179.678 177.584 -0.033 0.000 1.175 509 A CA 1.095 53.123 52.037 -0.014 0.000 0.628 509 A CB -0.433 18.561 19.000 -0.010 0.000 0.814 509 A HN 0.195 nan 8.150 nan 0.000 0.444 510 L N -0.970 120.249 121.223 -0.006 0.000 2.109 510 L HA -0.128 4.212 4.340 0.000 0.000 0.207 510 L C 3.069 179.834 176.870 -0.174 0.000 1.086 510 L CA 0.869 55.669 54.840 -0.066 0.000 0.760 510 L CB -0.502 41.592 42.059 0.058 0.000 0.910 510 L HN 0.429 nan 8.230 nan 0.000 0.437 511 A N 0.053 122.899 122.820 0.044 0.000 1.902 511 A HA -0.219 4.101 4.320 0.000 0.000 0.217 511 A C 2.195 179.746 177.584 -0.055 0.000 1.181 511 A CA 1.587 53.685 52.037 0.101 0.000 0.623 511 A CB -0.610 18.511 19.000 0.201 0.000 0.818 511 A HN 0.319 nan 8.150 nan 0.000 0.443 512 L N -0.442 120.742 121.223 -0.064 0.000 2.093 512 L HA -0.147 4.193 4.340 0.000 0.000 0.208 512 L C 2.425 179.223 176.870 -0.119 0.000 1.085 512 L CA 2.333 57.122 54.840 -0.085 0.000 0.755 512 L CB -0.624 41.389 42.059 -0.077 0.000 0.904 512 L HN 0.540 nan 8.230 nan 0.000 0.435 513 Q N -0.485 119.226 119.800 -0.149 0.000 2.084 513 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 513 Q C 2.072 177.931 176.000 -0.235 0.000 0.978 513 Q CA 1.782 57.485 55.803 -0.166 0.000 0.844 513 Q CB -0.082 28.556 28.738 -0.167 0.000 0.898 513 Q HN 0.645 nan 8.270 nan 0.000 0.426 514 A N 0.615 123.201 122.820 -0.389 0.000 1.930 514 A HA -0.053 4.268 4.320 0.000 0.000 0.217 514 A C 2.259 179.702 177.584 -0.234 0.000 1.175 514 A CA 1.657 53.398 52.037 -0.494 0.000 0.627 514 A CB -0.692 17.680 19.000 -1.047 0.000 0.815 514 A HN 0.492 nan 8.150 nan 0.000 0.443 515 A N -0.813 121.919 122.820 -0.145 0.000 1.930 515 A HA 0.077 4.397 4.320 0.000 0.000 0.217 515 A C 2.163 179.712 177.584 -0.059 0.000 1.175 515 A CA 1.851 53.849 52.037 -0.064 0.000 0.627 515 A CB -0.575 18.396 19.000 -0.047 0.000 0.815 515 A HN 0.375 nan 8.150 nan 0.000 0.443 516 V N -0.839 119.032 119.914 -0.071 0.000 2.575 516 V HA -0.037 4.083 4.120 0.000 0.000 0.242 516 V C 1.956 178.043 176.094 -0.012 0.000 1.045 516 V CA 1.742 64.025 62.300 -0.028 0.000 1.065 516 V CB -0.362 31.448 31.823 -0.020 0.000 0.717 516 V HN 0.600 nan 8.190 nan 0.000 0.467 517 E N -0.240 119.929 120.200 -0.051 0.000 2.490 517 E HA 0.238 4.588 4.350 0.000 0.000 0.209 517 E C 1.142 177.697 176.600 -0.075 0.000 0.971 517 E CA 0.265 56.635 56.400 -0.050 0.000 0.988 517 E CB 0.708 30.376 29.700 -0.052 0.000 1.029 517 E HN 0.571 nan 8.360 nan 0.000 0.496 518 G N 0.347 109.082 108.800 -0.108 0.000 2.563 518 G HA2 0.237 4.197 3.960 0.000 0.000 0.283 518 G HA3 0.237 4.197 3.960 0.000 0.000 0.283 518 G C -0.182 174.680 174.900 -0.064 0.000 1.309 518 G CA -0.519 44.509 45.100 -0.120 0.000 1.022 518 G HN 0.127 nan 8.290 nan 0.000 0.501 519 C N -1.265 118.007 119.300 -0.045 0.000 2.335 519 C HA 0.545 5.005 4.460 0.000 0.000 0.363 519 C C 0.860 175.859 174.990 0.015 0.000 1.198 519 C CA -0.636 58.376 59.018 -0.011 0.000 2.279 519 C CB 1.041 28.780 27.740 -0.002 0.000 2.334 519 C HN 0.615 nan 8.230 nan 0.000 0.559 520 V N 3.728 123.656 119.914 0.024 0.000 2.572 520 V HA 0.509 4.629 4.120 0.000 0.000 0.291 520 V C -0.334 175.796 176.094 0.060 0.000 1.039 520 V CA 0.389 62.716 62.300 0.045 0.000 1.055 520 V CB 0.349 32.194 31.823 0.038 0.000 0.969 520 V HN 1.162 nan 8.190 nan 0.000 0.482 521 N N 1.992 120.756 118.700 0.107 0.000 2.745 521 N HA 0.317 5.057 4.740 0.000 0.000 0.256 521 N C -0.069 175.580 175.510 0.232 0.000 1.268 521 N CA -0.246 52.885 53.050 0.136 0.000 0.887 521 N CB 0.822 39.416 38.487 0.178 0.000 1.575 521 N HN 0.806 nan 8.380 nan 0.000 0.496 522 H N 0.230 119.351 119.070 0.085 0.000 2.547 522 H HA 0.220 4.776 4.556 0.000 0.000 0.266 522 H C 0.452 175.810 175.328 0.051 0.000 0.988 522 H CA -0.358 55.729 56.048 0.066 0.000 1.147 522 H CB 0.169 29.956 29.762 0.042 0.000 1.365 522 H HN 0.322 nan 8.280 nan 0.000 0.589 523 M N 0.269 120.032 119.600 0.272 0.000 2.236 523 M HA -0.035 4.445 4.480 0.000 0.000 0.266 523 M C -0.238 175.960 176.300 -0.170 0.000 1.070 523 M CA 0.769 56.064 55.300 -0.009 0.000 1.137 523 M CB -0.518 32.107 32.600 0.041 0.000 1.378 523 M HN 0.414 nan 8.290 nan 0.000 0.426 524 W N 1.348 122.686 121.300 0.063 0.000 2.313 524 W HA 0.277 4.937 4.660 -0.000 0.000 0.315 524 W C 1.397 177.943 176.519 0.045 0.000 0.917 524 W CA -0.402 56.967 57.345 0.041 0.000 1.626 524 W CB -0.268 29.208 29.460 0.026 0.000 1.574 524 W HN 0.221 nan 8.180 nan 0.000 0.395 525 T N -1.869 112.795 114.554 0.184 0.000 2.929 525 T HA -0.277 4.073 4.350 0.000 0.000 0.271 525 T C 1.753 176.526 174.700 0.121 0.000 1.085 525 T CA 1.001 63.184 62.100 0.140 0.000 1.125 525 T CB -0.088 68.837 68.868 0.095 0.000 0.874 525 T HN 0.259 nan 8.240 nan 0.000 0.494 526 I N 3.113 123.764 120.570 0.135 0.000 2.399 526 I HA -0.176 3.994 4.170 0.000 0.000 0.254 526 I C 2.445 178.606 176.117 0.074 0.000 1.146 526 I CA 1.196 62.548 61.300 0.086 0.000 1.412 526 I CB -0.595 37.458 38.000 0.088 0.000 1.076 526 I HN 0.482 nan 8.210 nan 0.000 0.432 527 S N -0.372 115.396 115.700 0.113 0.000 2.500 527 S HA -0.210 4.260 4.470 0.000 0.000 0.239 527 S C 2.334 176.973 174.600 0.065 0.000 0.989 527 S CA 0.808 59.055 58.200 0.078 0.000 0.951 527 S CB -1.871 61.387 63.200 0.097 0.000 0.759 527 S HN 0.714 nan 8.310 nan 0.000 0.523 528 C N 0.577 119.919 119.300 0.069 0.000 2.419 528 C HA 0.192 4.652 4.460 0.000 0.000 0.283 528 C C 2.321 177.349 174.990 0.063 0.000 1.373 528 C CA -0.054 59.001 59.018 0.062 0.000 1.781 528 C CB -1.955 25.819 27.740 0.055 0.000 1.886 528 C HN 0.603 nan 8.230 nan 0.000 0.520 529 L N 0.632 121.882 121.223 0.046 0.000 2.362 529 L HA -0.138 4.202 4.340 0.000 0.000 0.219 529 L C 2.934 179.851 176.870 0.078 0.000 1.134 529 L CA 1.311 56.181 54.840 0.051 0.000 0.807 529 L CB -0.721 41.337 42.059 -0.001 0.000 0.927 529 L HN 0.500 nan 8.230 nan 0.000 0.447 530 Q N -0.099 119.736 119.800 0.059 0.000 2.364 530 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 530 Q C 1.958 177.997 176.000 0.065 0.000 0.970 530 Q CA 0.941 56.778 55.803 0.056 0.000 0.888 530 Q CB 0.064 28.825 28.738 0.038 0.000 0.951 530 Q HN 0.579 nan 8.270 nan 0.000 0.469 531 L N -0.605 120.663 121.223 0.076 0.000 2.567 531 L HA 0.094 4.435 4.340 0.000 0.000 0.225 531 L C 0.953 177.866 176.870 0.072 0.000 1.119 531 L CA -0.142 54.735 54.840 0.062 0.000 0.871 531 L CB 0.067 42.157 42.059 0.053 0.000 1.036 531 L HN 0.240 nan 8.230 nan 0.000 0.459 532 H N 1.657 120.742 119.070 0.024 0.000 2.502 532 H HA 0.175 4.732 4.556 0.000 0.000 0.327 532 H C -1.698 173.653 175.328 0.039 0.000 1.099 532 H CA -1.574 54.491 56.048 0.029 0.000 1.323 532 H CB 2.144 31.922 29.762 0.027 0.000 1.450 532 H HN -0.123 nan 8.280 nan 0.000 0.502 533 P HA 0.022 nan 4.420 nan 0.000 0.226 533 P C -0.140 177.240 177.300 0.134 0.000 1.153 533 P CA 1.026 64.102 63.100 -0.041 0.000 0.777 533 P CB 0.493 32.123 31.700 -0.117 0.000 0.794 534 K N -0.252 120.394 120.400 0.410 0.000 3.098 534 K HA 0.539 4.859 4.320 0.000 0.000 0.170 534 K C -1.180 175.596 176.600 0.294 0.000 1.106 534 K CA -0.321 56.178 56.287 0.354 0.000 0.864 534 K CB 1.047 33.740 32.500 0.321 0.000 1.047 534 K HN -0.078 nan 8.250 nan 0.000 0.609 535 A N 2.344 125.274 122.820 0.184 0.000 2.337 535 A HA 0.766 5.086 4.320 0.000 0.000 0.329 535 A C -0.588 177.001 177.584 0.007 0.000 1.146 535 A CA -0.635 51.418 52.037 0.026 0.000 0.800 535 A CB 0.622 19.624 19.000 0.005 0.000 1.220 535 A HN 0.506 nan 8.150 nan 0.000 0.472 536 I N 2.363 122.910 120.570 -0.038 0.000 2.498 536 I HA 0.348 4.518 4.170 0.000 0.000 0.290 536 I C -0.492 175.541 176.117 -0.140 0.000 1.032 536 I CA -0.166 61.081 61.300 -0.088 0.000 1.073 536 I CB 2.057 40.013 38.000 -0.074 0.000 1.251 536 I HN 0.583 nan 8.210 nan 0.000 0.426 537 M N 6.173 125.644 119.600 -0.215 0.000 2.294 537 M HA 0.522 5.002 4.480 0.000 0.000 0.335 537 M C -1.008 175.111 176.300 -0.301 0.000 1.079 537 M CA -0.915 54.250 55.300 -0.225 0.000 0.982 537 M CB 2.238 34.705 32.600 -0.220 0.000 1.651 537 M HN 0.196 nan 8.290 nan 0.000 0.437 538 V N 2.631 122.392 119.914 -0.255 0.000 2.357 538 V HA 0.439 4.560 4.120 0.000 0.000 0.284 538 V C -0.528 175.438 176.094 -0.212 0.000 1.018 538 V CA -0.623 61.491 62.300 -0.309 0.000 0.841 538 V CB 1.325 32.998 31.823 -0.250 0.000 0.991 538 V HN 0.981 nan 8.190 nan 0.000 0.437 539 C N 4.096 123.263 119.300 -0.222 0.000 2.563 539 C HA 0.687 5.147 4.460 0.000 0.000 0.314 539 C C 0.022 174.941 174.990 -0.119 0.000 1.199 539 C CA -0.860 58.067 59.018 -0.152 0.000 1.564 539 C CB 1.530 29.177 27.740 -0.156 0.000 2.173 539 C HN 0.982 nan 8.230 nan 0.000 0.485 540 D N 0.760 121.113 120.400 -0.079 0.000 2.451 540 D HA 0.133 4.773 4.640 0.000 0.000 0.259 540 D C 0.826 177.096 176.300 -0.049 0.000 1.201 540 D CA -0.542 53.425 54.000 -0.055 0.000 1.028 540 D CB 0.418 41.198 40.800 -0.034 0.000 1.095 540 D HN 0.734 nan 8.370 nan 0.000 0.539 541 E N -0.584 119.595 120.200 -0.034 0.000 2.047 541 E HA -0.088 4.262 4.350 0.000 0.000 0.191 541 E C -0.872 175.714 176.600 -0.022 0.000 0.987 541 E CA 0.632 57.016 56.400 -0.027 0.000 0.799 541 E CB -0.819 28.871 29.700 -0.018 0.000 0.752 541 E HN 0.297 nan 8.360 nan 0.000 0.449 542 P HA -0.128 nan 4.420 nan 0.000 0.220 542 P C 1.390 178.680 177.300 -0.017 0.000 1.148 542 P CA 1.683 64.775 63.100 -0.013 0.000 0.803 542 P CB -0.120 31.575 31.700 -0.008 0.000 0.782 543 S N -1.384 114.301 115.700 -0.025 0.000 2.515 543 S HA -0.080 4.390 4.470 0.000 0.000 0.231 543 S C 1.601 176.178 174.600 -0.037 0.000 0.987 543 S CA 1.424 59.606 58.200 -0.031 0.000 0.936 543 S CB -1.682 61.493 63.200 -0.041 0.000 0.766 543 S HN 0.285 nan 8.310 nan 0.000 0.528 544 T N -1.695 112.838 114.554 -0.034 0.000 3.122 544 T HA 0.328 4.678 4.350 0.000 0.000 0.250 544 T C 1.489 176.178 174.700 -0.019 0.000 1.067 544 T CA -0.312 61.769 62.100 -0.031 0.000 0.966 544 T CB -0.239 68.612 68.868 -0.028 0.000 1.002 544 T HN 0.117 nan 8.240 nan 0.000 0.542 545 M N 1.565 121.154 119.600 -0.017 0.000 2.358 545 M HA 0.082 4.562 4.480 0.000 0.000 0.264 545 M C 1.609 177.900 176.300 -0.014 0.000 1.064 545 M CA 1.100 56.393 55.300 -0.012 0.000 1.093 545 M CB -0.706 31.888 32.600 -0.009 0.000 1.401 545 M HN 0.366 nan 8.290 nan 0.000 0.440 546 E N 0.036 120.223 120.200 -0.022 0.000 2.474 546 E HA 0.225 4.575 4.350 0.000 0.000 0.195 546 E C 0.561 177.142 176.600 -0.032 0.000 1.039 546 E CA -0.027 56.356 56.400 -0.030 0.000 0.881 546 E CB 0.398 30.072 29.700 -0.043 0.000 0.970 546 E HN 0.441 nan 8.360 nan 0.000 0.486 547 L N 1.276 122.487 121.223 -0.020 0.000 2.464 547 L HA 0.144 4.484 4.340 0.000 0.000 0.264 547 L C 0.849 177.719 176.870 -0.000 0.000 1.199 547 L CA -0.141 54.695 54.840 -0.006 0.000 0.818 547 L CB 0.390 42.462 42.059 0.021 0.000 1.102 547 L HN -0.274 nan 8.230 nan 0.000 0.473 548 K N 0.286 120.687 120.400 0.003 0.000 2.319 548 K HA 0.070 4.391 4.320 0.000 0.000 0.265 548 K C 0.990 177.598 176.600 0.013 0.000 1.000 548 K CA -0.494 55.793 56.287 0.000 0.000 0.943 548 K CB 1.188 33.683 32.500 -0.009 0.000 0.950 548 K HN 0.328 nan 8.250 nan 0.000 0.485 549 V N 3.020 122.938 119.914 0.007 0.000 2.332 549 V HA -0.325 3.796 4.120 0.000 0.000 0.248 549 V C 2.233 178.337 176.094 0.017 0.000 1.055 549 V CA 2.161 64.468 62.300 0.012 0.000 1.038 549 V CB -0.712 31.114 31.823 0.005 0.000 0.651 549 V HN 0.844 nan 8.190 nan 0.000 0.450 550 K N -0.034 120.369 120.400 0.005 0.000 2.148 550 K HA -0.160 4.160 4.320 0.000 0.000 0.204 550 K C 1.941 178.544 176.600 0.005 0.000 1.050 550 K CA 1.953 58.239 56.287 -0.001 0.000 0.942 550 K CB -0.755 31.730 32.500 -0.025 0.000 0.724 550 K HN 0.428 nan 8.250 nan 0.000 0.446 551 T N 1.756 116.317 114.554 0.013 0.000 2.737 551 T HA -0.103 4.247 4.350 0.000 0.000 0.265 551 T C 1.710 176.505 174.700 0.158 0.000 1.038 551 T CA 1.204 63.333 62.100 0.047 0.000 1.144 551 T CB -0.212 68.716 68.868 0.100 0.000 0.866 551 T HN 0.133 nan 8.240 nan 0.000 0.434 552 L N 1.148 122.457 121.223 0.145 0.000 2.093 552 L HA 0.082 4.422 4.340 0.000 0.000 0.208 552 L C 2.529 179.470 176.870 0.119 0.000 1.085 552 L CA 1.550 56.489 54.840 0.166 0.000 0.755 552 L CB -0.524 41.588 42.059 0.088 0.000 0.904 552 L HN -0.010 nan 8.230 nan 0.000 0.435 553 R N -1.282 119.259 120.500 0.069 0.000 2.083 553 R HA -0.265 4.075 4.340 0.000 0.000 0.237 553 R C 2.301 178.614 176.300 0.021 0.000 1.137 553 R CA 2.182 58.305 56.100 0.038 0.000 0.951 553 R CB -0.989 29.328 30.300 0.029 0.000 0.851 553 R HN 0.496 nan 8.270 nan 0.000 0.434 554 Y N 0.356 120.574 120.300 -0.137 0.000 2.097 554 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 554 Y C 2.038 177.784 175.900 -0.257 0.000 1.152 554 Y CA 2.027 59.973 58.100 -0.257 0.000 1.136 554 Y CB -0.659 37.538 38.460 -0.437 0.000 0.975 554 Y HN -0.043 nan 8.280 nan 0.000 0.498 555 F N 0.403 120.358 119.950 0.008 0.000 2.234 555 F HA -0.187 4.340 4.527 0.000 0.000 0.299 555 F C 2.293 178.016 175.800 -0.129 0.000 1.087 555 F CA 1.302 59.245 58.000 -0.095 0.000 1.340 555 F CB -0.853 38.139 39.000 -0.012 0.000 1.031 555 F HN 0.132 nan 8.300 nan 0.000 0.500 556 N N 0.497 119.234 118.700 0.062 0.000 2.166 556 N HA -0.163 4.577 4.740 0.000 0.000 0.186 556 N C 1.774 177.257 175.510 -0.044 0.000 1.019 556 N CA 1.335 54.389 53.050 0.006 0.000 0.856 556 N CB -0.294 38.199 38.487 0.009 0.000 0.993 556 N HN 0.442 nan 8.380 nan 0.000 0.426 557 E N 0.832 120.972 120.200 -0.099 0.000 2.047 557 E HA -0.079 4.271 4.350 0.000 0.000 0.191 557 E C 2.177 178.692 176.600 -0.142 0.000 0.987 557 E CA 0.478 56.804 56.400 -0.122 0.000 0.799 557 E CB -0.122 29.482 29.700 -0.159 0.000 0.752 557 E HN 0.262 nan 8.360 nan 0.000 0.449 558 L N 0.958 122.041 121.223 -0.234 0.000 2.043 558 L HA -0.204 4.136 4.340 0.000 0.000 0.212 558 L C 1.814 178.651 176.870 -0.055 0.000 1.075 558 L CA 1.134 55.867 54.840 -0.179 0.000 0.752 558 L CB -0.077 41.849 42.059 -0.223 0.000 0.891 558 L HN 0.130 nan 8.230 nan 0.000 0.432 559 E N -0.970 119.213 120.200 -0.028 0.000 2.501 559 E HA 0.146 4.496 4.350 0.000 0.000 0.201 559 E C 1.762 178.370 176.600 0.013 0.000 1.016 559 E CA 0.560 56.964 56.400 0.007 0.000 0.920 559 E CB 0.522 30.211 29.700 -0.019 0.000 1.023 559 E HN 0.313 nan 8.360 nan 0.000 0.474 560 A N 1.808 124.626 122.820 -0.002 0.000 1.884 560 A HA -0.237 4.083 4.320 0.000 0.000 0.219 560 A C 1.966 179.568 177.584 0.029 0.000 1.197 560 A CA 1.460 53.501 52.037 0.007 0.000 0.637 560 A CB -0.196 18.801 19.000 -0.005 0.000 0.827 560 A HN 0.050 nan 8.150 nan 0.000 0.450 561 E N 0.026 120.246 120.200 0.033 0.000 2.208 561 E HA -0.109 4.241 4.350 0.000 0.000 0.193 561 E C 1.265 177.913 176.600 0.080 0.000 0.988 561 E CA 1.068 57.496 56.400 0.047 0.000 0.828 561 E CB -0.573 29.149 29.700 0.037 0.000 0.763 561 E HN 0.822 nan 8.360 nan 0.000 0.478 562 N N 0.825 119.591 118.700 0.110 0.000 2.461 562 N HA 0.035 4.775 4.740 0.000 0.000 0.188 562 N C 1.530 177.211 175.510 0.285 0.000 1.134 562 N CA 0.152 53.321 53.050 0.198 0.000 0.878 562 N CB 0.182 38.819 38.487 0.250 0.000 0.972 562 N HN 0.254 nan 8.380 nan 0.000 0.456 563 I N -4.113 116.563 120.570 0.176 0.000 4.225 563 I HA 0.261 4.431 4.170 0.000 0.000 0.327 563 I C 1.031 177.219 176.117 0.117 0.000 1.422 563 I CA -0.304 61.104 61.300 0.180 0.000 1.150 563 I CB 0.385 38.430 38.000 0.076 0.000 1.192 563 I HN -0.182 nan 8.210 nan 0.000 0.440 564 K N 1.877 122.331 120.400 0.090 0.000 2.217 564 K HA 0.106 4.427 4.320 0.000 0.000 0.202 564 K C 1.712 178.346 176.600 0.057 0.000 1.051 564 K CA 1.149 57.472 56.287 0.059 0.000 0.952 564 K CB -0.031 32.495 32.500 0.044 0.000 0.736 564 K HN 0.546 nan 8.250 nan 0.000 0.453 565 G N 1.209 110.049 108.800 0.066 0.000 3.295 565 G HA2 0.065 4.025 3.960 0.000 0.000 0.231 565 G HA3 0.065 4.025 3.960 0.000 0.000 0.231 565 G C 0.034 174.967 174.900 0.055 0.000 1.277 565 G CA 0.127 45.257 45.100 0.049 0.000 1.013 565 G HN -0.072 nan 8.290 nan 0.000 0.509 566 L N 0.000 121.263 121.223 0.066 0.000 2.949 566 L HA 0.000 4.340 4.340 0.000 0.000 0.249 566 L CA 0.000 54.881 54.840 0.069 0.000 0.813 566 L CB 0.000 42.124 42.059 0.108 0.000 0.961 566 L HN 0.000 nan 8.230 nan 0.000 0.502