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 2gl9_1_C DATA FIRST_RESID 302 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLKTSQY KP 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.714 174.700 0.024 0.000 1.109 302 T CA 0.000 62.110 62.100 0.017 0.000 1.349 302 T CB 0.000 68.877 68.868 0.015 0.000 0.612 303 N N 3.627 122.344 118.700 0.028 0.000 2.500 303 N HA 0.483 5.223 4.740 -0.001 0.000 0.236 303 N C -0.706 174.839 175.510 0.058 0.000 1.022 303 N CA -0.476 52.598 53.050 0.041 0.000 0.935 303 N CB 0.153 38.660 38.487 0.033 0.000 1.147 303 N HN 0.777 nan 8.380 nan 0.000 0.512 304 K N 1.844 122.287 120.400 0.072 0.000 2.562 304 K HA 0.589 4.909 4.320 -0.001 0.000 0.267 304 K C -2.888 173.765 176.600 0.088 0.000 0.938 304 K CA -1.304 55.032 56.287 0.080 0.000 0.840 304 K CB 0.315 32.840 32.500 0.041 0.000 1.390 304 K HN 0.122 nan 8.250 nan 0.000 0.428 305 P HA 0.372 nan 4.420 nan 0.000 0.274 305 P C -1.025 176.456 177.300 0.302 0.000 1.231 305 P CA -0.605 62.548 63.100 0.088 0.000 0.790 305 P CB 0.569 32.192 31.700 -0.128 0.000 0.951 306 I N 0.189 120.910 120.570 0.252 0.000 2.775 306 I HA 0.565 4.734 4.170 -0.001 0.000 0.295 306 I C -1.790 174.445 176.117 0.198 0.000 1.287 306 I CA -1.031 60.427 61.300 0.263 0.000 1.029 306 I CB 2.158 40.234 38.000 0.126 0.000 1.282 306 I HN 0.204 nan 8.210 nan 0.000 0.426 307 V N 7.630 127.654 119.914 0.182 0.000 2.760 307 V HA 0.662 4.782 4.120 -0.001 0.000 0.309 307 V C -1.706 174.421 176.094 0.054 0.000 1.077 307 V CA -0.340 62.034 62.300 0.123 0.000 0.910 307 V CB 2.092 34.020 31.823 0.175 0.000 1.008 307 V HN 0.657 nan 8.190 nan 0.000 0.424 308 L N 5.476 126.718 121.223 0.032 0.000 2.362 308 L HA 0.903 5.242 4.340 -0.001 0.000 0.271 308 L C -0.142 176.731 176.870 0.005 0.000 1.002 308 L CA 0.190 55.030 54.840 -0.000 0.000 0.818 308 L CB 2.397 44.444 42.059 -0.020 0.000 1.298 308 L HN 0.922 nan 8.230 nan 0.000 0.420 309 S N -1.085 114.608 115.700 -0.011 0.000 2.579 309 S HA 0.764 5.233 4.470 -0.001 0.000 0.272 309 S C -0.512 174.052 174.600 -0.060 0.000 1.141 309 S CA -0.675 57.528 58.200 0.005 0.000 0.843 309 S CB 1.544 64.782 63.200 0.064 0.000 1.122 309 S HN 0.638 nan 8.310 nan 0.000 0.468 310 T N -0.671 113.844 114.554 -0.064 0.000 2.910 310 T HA 0.556 4.905 4.350 -0.001 0.000 0.293 310 T C -0.274 174.264 174.700 -0.269 0.000 1.015 310 T CA -0.281 61.671 62.100 -0.247 0.000 1.094 310 T CB -0.666 68.066 68.868 -0.226 0.000 0.968 310 T HN 1.060 nan 8.240 nan 0.000 0.521 311 W N 0.649 121.754 121.300 -0.326 0.000 3.078 311 W HA -0.241 4.419 4.660 -0.001 0.000 0.258 311 W C 0.980 177.187 176.519 -0.521 0.000 0.587 311 W CA 0.218 57.253 57.345 -0.517 0.000 0.459 311 W CB -1.164 27.729 29.460 -0.946 0.000 2.859 311 W HN 0.689 nan 8.180 nan 0.000 0.416 312 N N 0.416 119.038 118.700 -0.129 0.000 2.149 312 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 312 N C 1.144 176.625 175.510 -0.048 0.000 1.019 312 N CA 2.166 55.171 53.050 -0.076 0.000 0.857 312 N CB -0.583 37.911 38.487 0.013 0.000 0.997 312 N HN 0.416 nan 8.380 nan 0.000 0.426 313 F N -1.305 118.741 119.950 0.160 0.000 2.771 313 F HA 0.361 4.887 4.527 -0.001 0.000 0.299 313 F C 1.945 177.834 175.800 0.149 0.000 1.177 313 F CA -0.020 58.062 58.000 0.137 0.000 1.450 313 F CB -1.118 37.947 39.000 0.109 0.000 1.114 313 F HN -0.126 nan 8.300 nan 0.000 0.587 314 G N 0.925 109.786 108.800 0.102 0.000 2.484 314 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.218 314 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.218 314 G C 1.516 176.483 174.900 0.111 0.000 1.130 314 G CA 0.731 45.910 45.100 0.133 0.000 0.784 314 G HN 0.410 nan 8.290 nan 0.000 0.543 315 L N 0.290 121.570 121.223 0.095 0.000 1.994 315 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 315 L C 2.539 179.490 176.870 0.135 0.000 1.071 315 L CA 2.332 57.219 54.840 0.078 0.000 0.745 315 L CB -0.702 41.394 42.059 0.062 0.000 0.892 315 L HN 0.368 nan 8.230 nan 0.000 0.431 316 H N -0.708 118.413 119.070 0.084 0.000 2.387 316 H HA -0.033 4.523 4.556 -0.001 0.000 0.299 316 H C 2.009 177.398 175.328 0.102 0.000 1.090 316 H CA 1.529 57.630 56.048 0.088 0.000 1.332 316 H CB -0.130 29.694 29.762 0.103 0.000 1.386 316 H HN 0.414 nan 8.280 nan 0.000 0.516 317 A N 0.456 123.337 122.820 0.101 0.000 1.933 317 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 317 A C 2.239 179.848 177.584 0.042 0.000 1.175 317 A CA 1.606 53.671 52.037 0.047 0.000 0.628 317 A CB -0.418 18.677 19.000 0.158 0.000 0.814 317 A HN 0.500 nan 8.150 nan 0.000 0.444 318 N N 0.253 118.993 118.700 0.066 0.000 2.149 318 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 318 N C 1.612 177.180 175.510 0.097 0.000 1.019 318 N CA 1.477 54.572 53.050 0.075 0.000 0.857 318 N CB -0.638 37.869 38.487 0.033 0.000 0.997 318 N HN 0.250 nan 8.380 nan 0.000 0.426 319 V N 1.622 121.565 119.914 0.049 0.000 2.332 319 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 319 V C 2.204 178.358 176.094 0.100 0.000 1.055 319 V CA 1.567 63.912 62.300 0.075 0.000 1.038 319 V CB -0.362 31.479 31.823 0.030 0.000 0.651 319 V HN 0.257 nan 8.190 nan 0.000 0.450 320 E N 0.293 120.502 120.200 0.017 0.000 2.051 320 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 320 E C 2.376 179.016 176.600 0.066 0.000 0.991 320 E CA 1.572 57.982 56.400 0.018 0.000 0.799 320 E CB -0.691 28.992 29.700 -0.028 0.000 0.748 320 E HN 0.573 nan 8.360 nan 0.000 0.449 321 A N 1.052 123.928 122.820 0.094 0.000 1.933 321 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 321 A C 2.048 179.720 177.584 0.146 0.000 1.175 321 A CA 1.106 53.207 52.037 0.107 0.000 0.628 321 A CB -1.069 18.006 19.000 0.125 0.000 0.814 321 A HN 0.474 nan 8.150 nan 0.000 0.444 322 W N 0.941 122.237 121.300 -0.007 0.000 2.425 322 W HA -0.110 4.550 4.660 -0.001 0.000 0.277 322 W C 1.588 178.105 176.519 -0.004 0.000 1.231 322 W CA 1.534 58.877 57.345 -0.003 0.000 1.248 322 W CB -0.043 29.416 29.460 -0.001 0.000 1.117 322 W HN 0.366 nan 8.180 nan 0.000 0.568 323 K N -0.245 120.199 120.400 0.073 0.000 2.147 323 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 323 K C 1.716 178.258 176.600 -0.095 0.000 1.049 323 K CA 1.462 57.742 56.287 -0.011 0.000 0.936 323 K CB -0.290 32.223 32.500 0.023 0.000 0.722 323 K HN 0.051 nan 8.250 nan 0.000 0.446 324 V N 1.333 121.191 119.914 -0.092 0.000 2.331 324 V HA -0.147 3.972 4.120 -0.001 0.000 0.242 324 V C 2.138 178.109 176.094 -0.205 0.000 1.034 324 V CA 1.168 63.403 62.300 -0.110 0.000 1.027 324 V CB -0.332 31.456 31.823 -0.058 0.000 0.667 324 V HN 0.210 nan 8.190 nan 0.000 0.457 325 L N 1.177 122.232 121.223 -0.280 0.000 2.042 325 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 325 L C 2.686 179.162 176.870 -0.655 0.000 1.076 325 L CA 2.009 56.592 54.840 -0.428 0.000 0.749 325 L CB -0.815 40.977 42.059 -0.447 0.000 0.893 325 L HN 0.557 nan 8.230 nan 0.000 0.432 326 S N -0.536 114.594 115.700 -0.951 0.000 2.447 326 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 326 S C 1.563 175.943 174.600 -0.366 0.000 1.006 326 S CA 0.690 58.404 58.200 -0.810 0.000 0.957 326 S CB -0.255 62.442 63.200 -0.838 0.000 0.773 326 S HN 0.433 nan 8.310 nan 0.000 0.507 327 K N 0.754 120.988 120.400 -0.277 0.000 2.446 327 K HA 0.350 4.670 4.320 -0.001 0.000 0.203 327 K C 1.026 177.544 176.600 -0.137 0.000 1.027 327 K CA 0.270 56.461 56.287 -0.160 0.000 1.166 327 K CB 0.134 32.565 32.500 -0.115 0.000 0.869 327 K HN 0.482 nan 8.250 nan 0.000 0.504 328 G N 1.246 109.945 108.800 -0.169 0.000 2.159 328 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.256 328 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.256 328 G C 0.483 175.322 174.900 -0.101 0.000 0.977 328 G CA -0.131 44.895 45.100 -0.123 0.000 0.652 328 G HN 0.511 nan 8.290 nan 0.000 0.531 329 G N -0.391 108.342 108.800 -0.112 0.000 2.684 329 G HA2 0.475 4.434 3.960 -0.001 0.000 0.255 329 G HA3 0.475 4.434 3.960 -0.001 0.000 0.255 329 G C 0.268 175.127 174.900 -0.068 0.000 1.219 329 G CA -0.136 44.916 45.100 -0.080 0.000 0.901 329 G HN 0.501 nan 8.290 nan 0.000 0.548 330 K N 0.079 120.453 120.400 -0.044 0.000 2.326 330 K HA 0.341 4.661 4.320 -0.001 0.000 0.275 330 K C 1.418 178.002 176.600 -0.027 0.000 1.018 330 K CA 0.199 56.467 56.287 -0.031 0.000 0.962 330 K CB 1.319 33.808 32.500 -0.018 0.000 0.953 330 K HN 0.428 nan 8.250 nan 0.000 0.475 331 A N 3.238 126.046 122.820 -0.021 0.000 1.908 331 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 331 A C 1.924 179.507 177.584 -0.001 0.000 1.181 331 A CA 1.486 53.517 52.037 -0.010 0.000 0.627 331 A CB -0.472 18.524 19.000 -0.006 0.000 0.818 331 A HN 0.726 nan 8.150 nan 0.000 0.445 332 L N 0.209 121.431 121.223 -0.002 0.000 2.012 332 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 332 L C 1.732 178.608 176.870 0.010 0.000 1.073 332 L CA 2.602 57.445 54.840 0.005 0.000 0.748 332 L CB -0.685 41.377 42.059 0.006 0.000 0.891 332 L HN 0.380 nan 8.230 nan 0.000 0.431 333 D N -0.391 120.011 120.400 0.004 0.000 2.117 333 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 333 D C 2.156 178.461 176.300 0.008 0.000 0.982 333 D CA 1.440 55.444 54.000 0.005 0.000 0.828 333 D CB -0.094 40.703 40.800 -0.005 0.000 0.967 333 D HN 0.509 nan 8.370 nan 0.000 0.464 334 A N 1.065 123.887 122.820 0.002 0.000 1.877 334 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 334 A C 2.518 180.121 177.584 0.032 0.000 1.186 334 A CA 2.249 54.293 52.037 0.013 0.000 0.620 334 A CB -0.901 18.104 19.000 0.007 0.000 0.822 334 A HN 0.237 nan 8.150 nan 0.000 0.443 335 V N -1.778 118.155 119.914 0.032 0.000 2.548 335 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 335 V C 2.107 178.226 176.094 0.041 0.000 1.055 335 V CA 2.351 64.675 62.300 0.041 0.000 1.065 335 V CB -0.836 31.008 31.823 0.034 0.000 0.681 335 V HN 0.686 nan 8.190 nan 0.000 0.462 336 E N 0.469 120.691 120.200 0.036 0.000 2.047 336 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 336 E C 2.225 178.850 176.600 0.041 0.000 0.987 336 E CA 1.162 57.587 56.400 0.041 0.000 0.799 336 E CB -0.065 29.661 29.700 0.043 0.000 0.752 336 E HN 0.474 nan 8.360 nan 0.000 0.449 337 K N 0.210 120.630 120.400 0.034 0.000 2.032 337 K HA -0.109 4.210 4.320 -0.001 0.000 0.209 337 K C 2.179 178.797 176.600 0.031 0.000 1.048 337 K CA 1.225 57.529 56.287 0.029 0.000 0.927 337 K CB -0.911 31.601 32.500 0.020 0.000 0.712 337 K HN 0.306 nan 8.250 nan 0.000 0.441 338 G N 1.444 110.268 108.800 0.039 0.000 2.476 338 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 338 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 338 G C 1.639 176.572 174.900 0.055 0.000 1.164 338 G CA 1.654 46.782 45.100 0.047 0.000 0.768 338 G HN 0.276 nan 8.290 nan 0.000 0.560 339 V N -1.697 118.253 119.914 0.061 0.000 2.719 339 V HA 0.153 4.272 4.120 -0.001 0.000 0.252 339 V C 2.493 178.614 176.094 0.045 0.000 1.065 339 V CA 1.474 63.813 62.300 0.066 0.000 1.086 339 V CB -0.509 31.357 31.823 0.070 0.000 0.700 339 V HN 0.269 nan 8.190 nan 0.000 0.467 340 R N -0.102 120.423 120.500 0.042 0.000 2.120 340 R HA -0.050 4.290 4.340 -0.001 0.000 0.234 340 R C 2.240 178.560 176.300 0.035 0.000 1.123 340 R CA 1.735 57.859 56.100 0.041 0.000 0.975 340 R CB -0.557 29.770 30.300 0.046 0.000 0.866 340 R HN 0.544 nan 8.270 nan 0.000 0.446 341 L N 0.497 121.737 121.223 0.027 0.000 2.042 341 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 341 L C 1.956 178.843 176.870 0.029 0.000 1.076 341 L CA 1.625 56.478 54.840 0.022 0.000 0.749 341 L CB -0.159 41.891 42.059 -0.015 0.000 0.893 341 L HN -0.092 nan 8.230 nan 0.000 0.432 342 V N -0.533 119.387 119.914 0.011 0.000 2.453 342 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 342 V C 2.421 178.478 176.094 -0.061 0.000 1.048 342 V CA 1.745 64.010 62.300 -0.059 0.000 1.049 342 V CB -0.654 31.097 31.823 -0.121 0.000 0.672 342 V HN 0.479 nan 8.190 nan 0.000 0.457 343 E N 0.165 120.357 120.200 -0.013 0.000 2.077 343 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 343 E C 1.861 178.500 176.600 0.065 0.000 0.989 343 E CA 1.467 57.874 56.400 0.012 0.000 0.800 343 E CB -0.174 29.541 29.700 0.026 0.000 0.746 343 E HN 0.575 nan 8.360 nan 0.000 0.452 344 D N 0.876 121.318 120.400 0.071 0.000 2.224 344 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 344 D C 0.406 176.806 176.300 0.166 0.000 0.965 344 D CA 0.729 54.801 54.000 0.119 0.000 0.852 344 D CB -0.237 40.611 40.800 0.082 0.000 0.947 344 D HN 0.020 nan 8.370 nan 0.000 0.494 345 D N 0.926 121.370 120.400 0.074 0.000 2.344 345 D HA 0.016 4.655 4.640 -0.001 0.000 0.253 345 D C -1.486 174.773 176.300 -0.068 0.000 1.255 345 D CA -1.894 52.120 54.000 0.024 0.000 0.894 345 D CB 1.396 42.191 40.800 -0.008 0.000 1.067 345 D HN 0.025 nan 8.370 nan 0.000 0.492 346 P HA -0.125 nan 4.420 nan 0.000 0.225 346 P C 0.964 178.089 177.300 -0.292 0.000 1.148 346 P CA 0.927 63.745 63.100 -0.471 0.000 0.779 346 P CB -0.013 31.229 31.700 -0.763 0.000 0.780 347 T N -4.370 110.080 114.554 -0.173 0.000 3.129 347 T HA 0.074 4.424 4.350 -0.001 0.000 0.251 347 T C 0.721 175.336 174.700 -0.141 0.000 1.117 347 T CA 0.148 62.167 62.100 -0.135 0.000 1.034 347 T CB -0.348 68.469 68.868 -0.085 0.000 0.968 347 T HN -0.107 nan 8.240 nan 0.000 0.526 348 E N 2.121 122.213 120.200 -0.180 0.000 2.028 348 E HA 0.271 4.620 4.350 -0.001 0.000 0.266 348 E C 0.529 176.985 176.600 -0.241 0.000 0.962 348 E CA -0.358 55.889 56.400 -0.255 0.000 0.784 348 E CB 0.865 30.332 29.700 -0.388 0.000 1.114 348 E HN 0.389 nan 8.360 nan 0.000 0.414 349 R N 0.647 121.029 120.500 -0.197 0.000 2.323 349 R HA 0.008 4.348 4.340 -0.001 0.000 0.198 349 R C 1.159 177.363 176.300 -0.160 0.000 0.988 349 R CA 0.225 56.226 56.100 -0.166 0.000 1.041 349 R CB -0.053 30.169 30.300 -0.130 0.000 0.926 349 R HN 0.220 nan 8.270 nan 0.000 0.476 350 S N -1.270 114.317 115.700 -0.188 0.000 2.578 350 S HA 0.237 4.706 4.470 -0.001 0.000 0.231 350 S C 0.343 174.861 174.600 -0.137 0.000 0.994 350 S CA -0.496 57.612 58.200 -0.154 0.000 0.956 350 S CB 0.622 63.732 63.200 -0.149 0.000 0.870 350 S HN -0.071 nan 8.310 nan 0.000 0.494 351 V N 1.022 120.837 119.914 -0.164 0.000 2.777 351 V HA 0.724 4.843 4.120 -0.001 0.000 0.306 351 V C 1.003 177.045 176.094 -0.086 0.000 1.112 351 V CA -0.196 62.030 62.300 -0.122 0.000 0.917 351 V CB 0.789 32.513 31.823 -0.166 0.000 1.018 351 V HN 0.593 nan 8.190 nan 0.000 0.426 352 G N 3.449 112.224 108.800 -0.042 0.000 2.614 352 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.303 352 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.303 352 G C -0.130 174.805 174.900 0.058 0.000 1.270 352 G CA 0.911 46.015 45.100 0.007 0.000 0.988 352 G HN 1.478 nan 8.290 nan 0.000 0.551 353 Y N 2.806 123.074 120.300 -0.054 0.000 2.620 353 Y HA 0.358 4.907 4.550 -0.001 0.000 0.330 353 Y C 1.587 177.452 175.900 -0.058 0.000 1.186 353 Y CA 0.945 59.018 58.100 -0.044 0.000 1.467 353 Y CB 0.363 38.808 38.460 -0.025 0.000 1.262 353 Y HN 2.240 nan 8.280 nan 0.000 0.550 354 G N 3.183 111.856 108.800 -0.212 0.000 2.175 354 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 354 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 354 G C 0.578 175.379 174.900 -0.164 0.000 0.982 354 G CA -0.009 44.908 45.100 -0.305 0.000 0.641 354 G HN 1.305 nan 8.290 nan 0.000 0.527 355 G N 0.181 108.915 108.800 -0.109 0.000 2.432 355 G HA2 0.436 4.395 3.960 -0.001 0.000 0.239 355 G HA3 0.436 4.395 3.960 -0.001 0.000 0.239 355 G C 0.429 175.256 174.900 -0.121 0.000 1.291 355 G CA -0.229 44.804 45.100 -0.113 0.000 0.863 355 G HN 0.598 nan 8.290 nan 0.000 0.560 356 R N 3.097 123.521 120.500 -0.128 0.000 2.489 356 R HA 0.119 4.458 4.340 -0.001 0.000 0.287 356 R C -1.740 174.450 176.300 -0.182 0.000 1.053 356 R CA -0.852 55.166 56.100 -0.135 0.000 1.036 356 R CB 0.459 30.680 30.300 -0.132 0.000 0.966 356 R HN 0.471 nan 8.270 nan 0.000 0.432 357 P HA -0.008 nan 4.420 nan 0.000 0.275 357 P C -0.836 176.260 177.300 -0.340 0.000 1.266 357 P CA -0.449 62.455 63.100 -0.328 0.000 0.793 357 P CB 0.475 31.862 31.700 -0.521 0.000 1.074 358 D N -0.677 119.533 120.400 -0.316 0.000 2.393 358 D HA -0.013 4.627 4.640 -0.001 0.000 0.246 358 D C 1.338 177.477 176.300 -0.268 0.000 1.275 358 D CA -0.469 53.371 54.000 -0.265 0.000 0.979 358 D CB 0.216 40.904 40.800 -0.186 0.000 1.101 358 D HN 0.432 nan 8.370 nan 0.000 0.505 359 R N -0.639 119.747 120.500 -0.190 0.000 2.293 359 R HA -0.108 4.231 4.340 -0.001 0.000 0.219 359 R C -0.211 176.377 176.300 0.481 0.000 1.091 359 R CA 1.063 57.185 56.100 0.038 0.000 1.004 359 R CB -0.390 29.760 30.300 -0.251 0.000 0.865 359 R HN 0.326 nan 8.270 nan 0.000 0.469 360 D N 0.108 120.631 120.400 0.206 0.000 2.363 360 D HA 0.120 4.759 4.640 -0.001 0.000 0.214 360 D C 0.813 177.031 176.300 -0.137 0.000 1.093 360 D CA 0.778 54.962 54.000 0.306 0.000 0.837 360 D CB 0.956 41.874 40.800 0.197 0.000 0.948 360 D HN 0.514 nan 8.370 nan 0.000 0.507 361 G N 1.751 110.003 108.800 -0.913 0.000 2.143 361 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.249 361 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.249 361 G C 0.269 174.714 174.900 -0.759 0.000 0.981 361 G CA -0.363 43.687 45.100 -1.749 0.000 0.665 361 G HN 0.275 nan 8.290 nan 0.000 0.528 362 R N -0.176 120.052 120.500 -0.453 0.000 2.265 362 R HA 0.517 4.857 4.340 -0.001 0.000 0.319 362 R C 0.058 176.197 176.300 -0.268 0.000 1.006 362 R CA -0.674 55.255 56.100 -0.286 0.000 0.880 362 R CB 1.993 32.179 30.300 -0.189 0.000 1.077 362 R HN 0.068 nan 8.270 nan 0.000 0.454 363 V N 3.456 123.233 119.914 -0.229 0.000 2.389 363 V HA 0.156 4.276 4.120 -0.001 0.000 0.264 363 V C 0.434 176.418 176.094 -0.183 0.000 1.049 363 V CA -0.235 61.952 62.300 -0.189 0.000 0.932 363 V CB 0.844 32.588 31.823 -0.132 0.000 1.011 363 V HN 0.883 nan 8.190 nan 0.000 0.475 364 T N 4.526 118.984 114.554 -0.160 0.000 2.824 364 T HA 0.769 5.118 4.350 -0.001 0.000 0.282 364 T C -0.802 173.833 174.700 -0.108 0.000 0.993 364 T CA -0.697 61.319 62.100 -0.140 0.000 0.967 364 T CB 1.203 69.993 68.868 -0.128 0.000 0.960 364 T HN 0.302 nan 8.240 nan 0.000 0.441 365 L N 2.549 123.715 121.223 -0.095 0.000 2.331 365 L HA 0.687 5.026 4.340 -0.001 0.000 0.275 365 L C -0.622 176.213 176.870 -0.060 0.000 1.022 365 L CA -1.135 53.661 54.840 -0.072 0.000 0.812 365 L CB 1.552 43.572 42.059 -0.065 0.000 1.257 365 L HN 0.649 nan 8.230 nan 0.000 0.435 366 D N 1.673 122.047 120.400 -0.045 0.000 2.646 366 D HA 0.785 5.425 4.640 -0.001 0.000 0.245 366 D C -0.819 175.469 176.300 -0.020 0.000 1.099 366 D CA -0.202 53.779 54.000 -0.032 0.000 0.849 366 D CB 2.468 43.253 40.800 -0.026 0.000 1.448 366 D HN 0.678 nan 8.370 nan 0.000 0.489 367 A N 0.454 123.263 122.820 -0.017 0.000 2.605 367 A HA 0.719 5.038 4.320 -0.001 0.000 0.294 367 A C -0.923 176.659 177.584 -0.003 0.000 1.062 367 A CA -0.780 51.254 52.037 -0.006 0.000 0.682 367 A CB 0.977 19.971 19.000 -0.011 0.000 1.278 367 A HN 0.895 nan 8.150 nan 0.000 0.410 368 C N 0.445 119.749 119.300 0.006 0.000 3.173 368 C HA 0.936 5.395 4.460 -0.001 0.000 0.310 368 C C -0.920 174.077 174.990 0.011 0.000 1.306 368 C CA -0.714 58.308 59.018 0.006 0.000 1.426 368 C CB 0.588 28.330 27.740 0.004 0.000 1.800 368 C HN 1.361 nan 8.230 nan 0.000 0.470 369 I N 1.826 122.402 120.570 0.010 0.000 2.894 369 I HA 0.768 4.938 4.170 -0.001 0.000 0.302 369 I C -1.247 174.870 176.117 0.000 0.000 1.188 369 I CA -1.047 60.259 61.300 0.010 0.000 1.014 369 I CB 2.070 40.083 38.000 0.021 0.000 1.242 369 I HN 1.043 nan 8.210 nan 0.000 0.430 370 M N 6.044 125.636 119.600 -0.013 0.000 2.322 370 M HA 0.323 4.803 4.480 -0.001 0.000 0.286 370 M C -1.787 174.487 176.300 -0.043 0.000 1.111 370 M CA -0.493 54.785 55.300 -0.036 0.000 0.941 370 M CB 1.572 34.132 32.600 -0.068 0.000 1.671 370 M HN 0.689 nan 8.290 nan 0.000 0.470 371 D N 3.012 123.388 120.400 -0.039 0.000 2.530 371 D HA 0.153 4.793 4.640 -0.001 0.000 0.282 371 D C 0.513 176.777 176.300 -0.059 0.000 1.204 371 D CA -0.013 53.968 54.000 -0.033 0.000 1.093 371 D CB 0.160 40.956 40.800 -0.006 0.000 1.154 371 D HN 0.643 nan 8.370 nan 0.000 0.593 372 E N -0.863 119.318 120.200 -0.033 0.000 2.502 372 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 372 E C -0.154 176.440 176.600 -0.010 0.000 1.062 372 E CA 0.226 56.606 56.400 -0.034 0.000 0.867 372 E CB -0.553 29.140 29.700 -0.013 0.000 0.888 372 E HN 0.375 nan 8.360 nan 0.000 0.510 373 N N -0.452 118.256 118.700 0.012 0.000 2.588 373 N HA 0.096 4.835 4.740 -0.001 0.000 0.298 373 N C -1.239 174.387 175.510 0.193 0.000 1.718 373 N CA -0.478 52.631 53.050 0.098 0.000 0.888 373 N CB -0.404 38.130 38.487 0.078 0.000 1.389 373 N HN 0.060 nan 8.380 nan 0.000 0.491 374 Y N -1.825 118.478 120.300 0.006 0.000 4.604 374 Y HA -0.334 4.216 4.550 -0.000 0.000 0.230 374 Y C -0.156 175.748 175.900 0.006 0.000 1.066 374 Y CA 0.491 58.594 58.100 0.005 0.000 1.990 374 Y CB -1.756 36.706 38.460 0.004 0.000 1.619 374 Y HN 0.362 nan 8.280 nan 0.000 0.649 375 N N 1.715 120.471 118.700 0.093 0.000 2.514 375 N HA 0.614 5.353 4.740 -0.001 0.000 0.277 375 N C 0.099 175.631 175.510 0.036 0.000 1.126 375 N CA 0.390 53.479 53.050 0.065 0.000 0.978 375 N CB 1.183 39.698 38.487 0.046 0.000 1.106 375 N HN 0.502 nan 8.380 nan 0.000 0.461 376 I N -2.624 117.971 120.570 0.040 0.000 2.969 376 I HA 0.854 5.024 4.170 -0.001 0.000 0.307 376 I C -0.097 176.035 176.117 0.025 0.000 1.149 376 I CA -1.192 60.123 61.300 0.026 0.000 1.008 376 I CB 2.501 40.520 38.000 0.031 0.000 1.232 376 I HN 0.373 nan 8.210 nan 0.000 0.435 377 G N 1.280 110.091 108.800 0.019 0.000 2.746 377 G HA2 0.607 4.566 3.960 -0.001 0.000 0.297 377 G HA3 0.607 4.566 3.960 -0.001 0.000 0.297 377 G C -1.789 173.118 174.900 0.010 0.000 1.426 377 G CA -0.546 44.564 45.100 0.018 0.000 0.989 377 G HN 0.845 nan 8.290 nan 0.000 0.520 378 S N -0.323 115.377 115.700 0.000 0.000 2.533 378 S HA 0.756 5.225 4.470 -0.001 0.000 0.271 378 S C -0.859 173.731 174.600 -0.016 0.000 1.143 378 S CA -0.152 58.044 58.200 -0.006 0.000 0.891 378 S CB 1.621 64.817 63.200 -0.008 0.000 1.105 378 S HN 1.934 nan 8.310 nan 0.000 0.468 379 V N 0.963 120.866 119.914 -0.018 0.000 2.789 379 V HA 1.063 5.182 4.120 -0.001 0.000 0.311 379 V C -0.273 175.803 176.094 -0.030 0.000 1.073 379 V CA -0.505 61.780 62.300 -0.025 0.000 0.921 379 V CB 0.983 32.789 31.823 -0.029 0.000 1.009 379 V HN 1.462 nan 8.190 nan 0.000 0.426 380 A N 2.232 125.032 122.820 -0.034 0.000 2.449 380 A HA 0.726 5.046 4.320 -0.001 0.000 0.302 380 A C 0.171 177.728 177.584 -0.044 0.000 1.048 380 A CA -0.020 51.995 52.037 -0.037 0.000 0.708 380 A CB 1.336 20.317 19.000 -0.032 0.000 1.274 380 A HN 2.543 nan 8.150 nan 0.000 0.410 381 C N 1.542 120.810 119.300 -0.053 0.000 4.056 381 C HA -0.125 4.335 4.460 -0.001 0.000 0.302 381 C C 0.275 175.223 174.990 -0.071 0.000 1.356 381 C CA 1.197 60.176 59.018 -0.064 0.000 2.074 381 C CB -2.604 25.103 27.740 -0.055 0.000 1.328 381 C HN 0.929 nan 8.230 nan 0.000 0.684 382 M N 1.883 121.435 119.600 -0.079 0.000 2.336 382 M HA 0.541 5.021 4.480 -0.001 0.000 0.342 382 M C 0.092 176.314 176.300 -0.129 0.000 1.128 382 M CA -0.087 55.162 55.300 -0.085 0.000 1.016 382 M CB 0.974 33.532 32.600 -0.070 0.000 1.665 382 M HN 0.532 nan 8.290 nan 0.000 0.445 383 E N 1.658 121.752 120.200 -0.177 0.000 2.222 383 E HA 0.305 4.655 4.350 -0.001 0.000 0.267 383 E C -0.618 175.808 176.600 -0.290 0.000 0.963 383 E CA -0.485 55.701 56.400 -0.358 0.000 0.837 383 E CB 1.009 30.331 29.700 -0.630 0.000 1.183 383 E HN 0.992 nan 8.360 nan 0.000 0.403 384 H N -0.664 118.387 119.070 -0.031 0.000 3.366 384 H HA -0.177 4.379 4.556 -0.001 0.000 0.233 384 H C -0.304 175.006 175.328 -0.029 0.000 1.102 384 H CA 0.534 56.565 56.048 -0.028 0.000 1.184 384 H CB -0.831 28.918 29.762 -0.021 0.000 1.216 384 H HN 0.224 nan 8.280 nan 0.000 0.317 385 I N 1.293 121.879 120.570 0.027 0.000 2.382 385 I HA 0.084 4.253 4.170 -0.001 0.000 0.286 385 I C 1.427 177.537 176.117 -0.012 0.000 1.002 385 I CA -0.248 61.054 61.300 0.004 0.000 1.135 385 I CB 1.547 39.502 38.000 -0.075 0.000 1.288 385 I HN 0.151 nan 8.210 nan 0.000 0.448 386 K N 4.988 125.393 120.400 0.008 0.000 2.147 386 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 386 K C 0.281 176.894 176.600 0.022 0.000 1.049 386 K CA 1.188 57.480 56.287 0.008 0.000 0.936 386 K CB 0.340 32.822 32.500 -0.030 0.000 0.722 386 K HN 0.523 nan 8.250 nan 0.000 0.446 387 N N 1.649 120.366 118.700 0.029 0.000 3.112 387 N HA 0.107 4.847 4.740 -0.001 0.000 0.270 387 N C -2.265 173.204 175.510 -0.068 0.000 1.385 387 N CA -1.138 51.929 53.050 0.028 0.000 0.986 387 N CB 1.557 40.121 38.487 0.128 0.000 1.261 387 N HN 0.191 nan 8.380 nan 0.000 0.495 388 P HA -0.142 nan 4.420 nan 0.000 0.218 388 P C 1.632 178.882 177.300 -0.084 0.000 1.148 388 P CA 0.521 63.550 63.100 -0.118 0.000 0.822 388 P CB 0.675 32.330 31.700 -0.074 0.000 0.784 389 I N 0.400 120.952 120.570 -0.029 0.000 2.286 389 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 389 I C 1.999 178.126 176.117 0.016 0.000 1.115 389 I CA 1.668 62.969 61.300 0.002 0.000 1.392 389 I CB -0.667 37.349 38.000 0.026 0.000 1.065 389 I HN -0.166 nan 8.210 nan 0.000 0.418 390 S N -0.747 114.970 115.700 0.029 0.000 2.436 390 S HA -0.034 4.435 4.470 -0.001 0.000 0.228 390 S C 1.999 176.618 174.600 0.032 0.000 1.014 390 S CA 1.086 59.361 58.200 0.126 0.000 0.950 390 S CB -0.205 63.196 63.200 0.335 0.000 0.784 390 S HN 0.347 nan 8.310 nan 0.000 0.504 391 V N 2.125 121.855 119.914 -0.305 0.000 2.453 391 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 391 V C 2.666 178.765 176.094 0.009 0.000 1.048 391 V CA 1.525 63.611 62.300 -0.358 0.000 1.049 391 V CB -1.190 30.331 31.823 -0.502 0.000 0.672 391 V HN 0.521 nan 8.190 nan 0.000 0.457 392 A N 0.335 123.150 122.820 -0.007 0.000 1.902 392 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 392 A C 2.405 180.032 177.584 0.072 0.000 1.181 392 A CA 2.131 54.188 52.037 0.033 0.000 0.623 392 A CB -0.577 18.429 19.000 0.011 0.000 0.818 392 A HN 0.490 nan 8.150 nan 0.000 0.443 393 R N -0.438 120.111 120.500 0.081 0.000 2.096 393 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 393 R C 2.200 178.588 176.300 0.147 0.000 1.127 393 R CA 1.410 57.569 56.100 0.099 0.000 0.968 393 R CB -0.360 29.999 30.300 0.099 0.000 0.861 393 R HN 0.448 nan 8.270 nan 0.000 0.440 394 A N 0.048 123.001 122.820 0.222 0.000 1.929 394 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 394 A C 2.209 180.031 177.584 0.398 0.000 1.176 394 A CA 1.206 53.442 52.037 0.332 0.000 0.628 394 A CB -0.379 18.850 19.000 0.381 0.000 0.816 394 A HN 0.212 nan 8.150 nan 0.000 0.444 395 V N -0.012 120.087 119.914 0.309 0.000 2.332 395 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 395 V C 2.601 178.695 176.094 0.000 0.000 1.055 395 V CA 2.439 64.731 62.300 -0.014 0.000 1.038 395 V CB -0.656 31.131 31.823 -0.060 0.000 0.651 395 V HN 0.756 nan 8.190 nan 0.000 0.450 396 M N -0.176 119.455 119.600 0.052 0.000 2.086 396 M HA -0.214 4.265 4.480 -0.001 0.000 0.261 396 M C 2.101 178.428 176.300 0.045 0.000 1.067 396 M CA 2.108 57.431 55.300 0.039 0.000 1.116 396 M CB -0.140 32.487 32.600 0.045 0.000 1.348 396 M HN 0.380 nan 8.290 nan 0.000 0.407 397 E N -0.504 119.742 120.200 0.077 0.000 2.250 397 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 397 E C 1.143 177.791 176.600 0.080 0.000 0.986 397 E CA 0.510 56.954 56.400 0.073 0.000 0.849 397 E CB 0.279 30.027 29.700 0.082 0.000 0.797 397 E HN 0.366 nan 8.360 nan 0.000 0.482 398 K N 0.634 121.111 120.400 0.128 0.000 2.358 398 K HA 0.119 4.438 4.320 -0.001 0.000 0.200 398 K C 0.552 177.204 176.600 0.086 0.000 1.030 398 K CA 0.317 56.697 56.287 0.154 0.000 1.097 398 K CB 1.149 33.829 32.500 0.300 0.000 0.862 398 K HN 0.156 nan 8.250 nan 0.000 0.534 399 T N -2.196 112.342 114.554 -0.027 0.000 2.864 399 T HA 0.419 4.768 4.350 -0.001 0.000 0.299 399 T C -2.447 172.144 174.700 -0.181 0.000 1.166 399 T CA -1.358 60.651 62.100 -0.150 0.000 1.007 399 T CB 2.656 71.342 68.868 -0.303 0.000 1.219 399 T HN -0.223 nan 8.240 nan 0.000 0.506 400 P HA 0.214 nan 4.420 nan 0.000 0.255 400 P C -0.176 176.947 177.300 -0.295 0.000 1.248 400 P CA 0.081 63.003 63.100 -0.297 0.000 0.807 400 P CB -0.145 31.348 31.700 -0.344 0.000 1.150 401 H N -0.631 118.388 119.070 -0.086 0.000 2.559 401 H HA 0.326 4.881 4.556 -0.001 0.000 0.343 401 H C 1.209 176.487 175.328 -0.084 0.000 1.209 401 H CA -1.069 54.926 56.048 -0.088 0.000 1.287 401 H CB 2.148 31.837 29.762 -0.121 0.000 1.650 401 H HN -0.273 nan 8.280 nan 0.000 0.567 402 V N -1.386 118.578 119.914 0.082 0.000 3.477 402 V HA 0.353 4.473 4.120 -0.001 0.000 0.297 402 V C 0.143 176.236 176.094 -0.002 0.000 1.433 402 V CA 0.031 62.346 62.300 0.025 0.000 1.052 402 V CB 0.093 31.934 31.823 0.030 0.000 0.895 402 V HN 0.591 nan 8.190 nan 0.000 0.438 403 M N 1.546 121.134 119.600 -0.019 0.000 2.255 403 M HA 0.588 5.067 4.480 -0.001 0.000 0.275 403 M C -2.562 173.692 176.300 -0.077 0.000 1.050 403 M CA -0.404 54.870 55.300 -0.043 0.000 0.978 403 M CB 2.217 34.795 32.600 -0.036 0.000 1.761 403 M HN 0.155 nan 8.290 nan 0.000 0.479 404 L N 5.697 126.876 121.223 -0.073 0.000 2.365 404 L HA 0.914 5.253 4.340 -0.001 0.000 0.273 404 L C -0.558 176.285 176.870 -0.045 0.000 1.000 404 L CA -1.093 53.701 54.840 -0.075 0.000 0.819 404 L CB 2.010 44.020 42.059 -0.083 0.000 1.284 404 L HN 0.630 nan 8.230 nan 0.000 0.418 405 V N -0.797 119.092 119.914 -0.042 0.000 3.102 405 V HA 1.009 5.128 4.120 -0.001 0.000 0.312 405 V C 0.444 176.524 176.094 -0.025 0.000 1.135 405 V CA 0.248 62.527 62.300 -0.034 0.000 1.022 405 V CB 1.235 33.036 31.823 -0.037 0.000 1.056 405 V HN 0.981 nan 8.190 nan 0.000 0.436 406 G N 1.918 110.702 108.800 -0.027 0.000 2.582 406 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.288 406 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.288 406 G C 0.321 175.216 174.900 -0.007 0.000 1.247 406 G CA 0.944 46.030 45.100 -0.023 0.000 0.972 406 G HN 1.047 nan 8.290 nan 0.000 0.557 407 D N 0.706 121.107 120.400 0.003 0.000 2.149 407 D HA -0.068 4.572 4.640 -0.001 0.000 0.198 407 D C 2.544 178.865 176.300 0.036 0.000 0.990 407 D CA 2.220 56.233 54.000 0.022 0.000 0.839 407 D CB -1.056 39.758 40.800 0.024 0.000 0.948 407 D HN 0.751 nan 8.370 nan 0.000 0.460 408 G N 0.707 109.523 108.800 0.028 0.000 2.442 408 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 408 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 408 G C 1.715 176.661 174.900 0.077 0.000 1.141 408 G CA 1.206 46.332 45.100 0.044 0.000 0.763 408 G HN 0.416 nan 8.290 nan 0.000 0.554 409 A N 0.429 123.281 122.820 0.053 0.000 1.898 409 A HA 0.105 4.425 4.320 -0.001 0.000 0.216 409 A C 2.336 179.980 177.584 0.101 0.000 1.181 409 A CA 1.636 53.722 52.037 0.081 0.000 0.620 409 A CB -0.416 18.597 19.000 0.022 0.000 0.819 409 A HN 0.480 nan 8.150 nan 0.000 0.442 410 L N 0.186 121.444 121.223 0.058 0.000 2.017 410 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 410 L C 2.104 179.018 176.870 0.073 0.000 1.073 410 L CA 2.530 57.401 54.840 0.052 0.000 0.745 410 L CB -0.778 41.317 42.059 0.060 0.000 0.894 410 L HN 0.521 nan 8.230 nan 0.000 0.432 411 E N -1.013 119.242 120.200 0.092 0.000 2.058 411 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 411 E C 2.036 178.716 176.600 0.132 0.000 0.997 411 E CA 1.763 58.221 56.400 0.098 0.000 0.801 411 E CB -0.430 29.330 29.700 0.100 0.000 0.746 411 E HN 0.548 nan 8.360 nan 0.000 0.450 412 F N 1.481 121.448 119.950 0.029 0.000 2.095 412 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 412 F C 2.190 178.028 175.800 0.064 0.000 1.104 412 F CA 1.500 59.525 58.000 0.040 0.000 1.232 412 F CB -0.620 38.396 39.000 0.027 0.000 0.987 412 F HN -0.039 nan 8.300 nan 0.000 0.475 413 A N 0.874 123.633 122.820 -0.102 0.000 1.917 413 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 413 A C 2.365 179.966 177.584 0.028 0.000 1.182 413 A CA 2.056 53.997 52.037 -0.161 0.000 0.633 413 A CB -1.309 17.583 19.000 -0.180 0.000 0.819 413 A HN 0.527 nan 8.150 nan 0.000 0.448 414 L N 0.255 121.490 121.223 0.019 0.000 2.046 414 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 414 L C 3.022 179.885 176.870 -0.012 0.000 1.077 414 L CA 1.624 56.483 54.840 0.030 0.000 0.747 414 L CB -0.606 41.470 42.059 0.029 0.000 0.896 414 L HN 0.639 nan 8.230 nan 0.000 0.432 415 S N -0.886 114.786 115.700 -0.046 0.000 2.419 415 S HA -0.192 4.278 4.470 -0.001 0.000 0.233 415 S C 1.781 176.310 174.600 -0.118 0.000 1.016 415 S CA 0.810 58.974 58.200 -0.059 0.000 0.974 415 S CB -0.208 62.981 63.200 -0.018 0.000 0.786 415 S HN 0.411 nan 8.310 nan 0.000 0.492 416 Q N 0.560 120.242 119.800 -0.196 0.000 2.365 416 Q HA 0.273 4.613 4.340 -0.001 0.000 0.203 416 Q C 1.400 177.306 176.000 -0.155 0.000 0.929 416 Q CA 0.647 56.344 55.803 -0.177 0.000 0.948 416 Q CB 0.128 28.735 28.738 -0.217 0.000 1.043 416 Q HN 0.840 nan 8.270 nan 0.000 0.505 417 G N 0.483 109.215 108.800 -0.112 0.000 2.175 417 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 417 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 417 G C -0.089 174.685 174.900 -0.210 0.000 0.982 417 G CA -0.357 44.643 45.100 -0.167 0.000 0.641 417 G HN 0.281 nan 8.290 nan 0.000 0.527 418 F N 1.283 121.170 119.950 -0.106 0.000 2.459 418 F HA 0.521 5.048 4.527 -0.001 0.000 0.346 418 F C 1.043 176.806 175.800 -0.063 0.000 1.128 418 F CA -0.033 57.919 58.000 -0.080 0.000 1.268 418 F CB 0.784 39.735 39.000 -0.081 0.000 1.161 418 F HN -0.224 nan 8.300 nan 0.000 0.583 419 K N 2.530 122.996 120.400 0.110 0.000 2.185 419 K HA 0.192 4.512 4.320 -0.001 0.000 0.269 419 K C -0.402 176.227 176.600 0.048 0.000 0.987 419 K CA -0.839 55.473 56.287 0.042 0.000 0.865 419 K CB 1.553 34.047 32.500 -0.009 0.000 1.090 419 K HN 0.514 nan 8.250 nan 0.000 0.450 420 K N 2.925 123.341 120.400 0.026 0.000 2.416 420 K HA 0.018 4.337 4.320 -0.001 0.000 0.283 420 K C -0.568 176.024 176.600 -0.013 0.000 1.037 420 K CA 0.621 56.920 56.287 0.020 0.000 0.995 420 K CB 0.502 32.985 32.500 -0.029 0.000 0.938 420 K HN 0.509 nan 8.250 nan 0.000 0.475 421 E N 2.537 122.748 120.200 0.018 0.000 2.429 421 E HA 0.106 4.456 4.350 -0.001 0.000 0.276 421 E C -1.338 175.289 176.600 0.045 0.000 0.953 421 E CA -1.170 55.217 56.400 -0.022 0.000 0.787 421 E CB 1.115 30.764 29.700 -0.086 0.000 1.307 421 E HN 0.455 nan 8.360 nan 0.000 0.458 422 N N 1.883 120.595 118.700 0.020 0.000 2.439 422 N HA 0.128 4.868 4.740 -0.001 0.000 0.243 422 N C 0.156 175.742 175.510 0.125 0.000 1.088 422 N CA 0.059 53.166 53.050 0.094 0.000 0.940 422 N CB 0.414 38.941 38.487 0.068 0.000 1.180 422 N HN 0.510 nan 8.380 nan 0.000 0.505 423 L N 2.088 123.402 121.223 0.152 0.000 2.554 423 L HA 0.128 4.468 4.340 -0.001 0.000 0.226 423 L C 0.686 177.682 176.870 0.210 0.000 1.137 423 L CA 0.019 54.997 54.840 0.230 0.000 0.863 423 L CB -0.120 42.011 42.059 0.119 0.000 0.985 423 L HN 0.384 nan 8.230 nan 0.000 0.451 424 L N 1.658 122.953 121.223 0.121 0.000 2.283 424 L HA 0.207 4.546 4.340 -0.001 0.000 0.287 424 L C 0.745 177.660 176.870 0.075 0.000 1.073 424 L CA 0.056 54.925 54.840 0.048 0.000 0.822 424 L CB 0.726 42.785 42.059 0.001 0.000 1.186 424 L HN 0.063 nan 8.230 nan 0.000 0.436 425 T N 1.711 116.271 114.554 0.010 0.000 2.849 425 T HA 0.530 4.879 4.350 -0.001 0.000 0.284 425 T C 1.334 176.044 174.700 0.016 0.000 1.004 425 T CA -0.193 61.900 62.100 -0.012 0.000 1.021 425 T CB 1.253 70.027 68.868 -0.156 0.000 1.013 425 T HN 0.672 nan 8.240 nan 0.000 0.527 426 A N 0.165 122.999 122.820 0.023 0.000 1.908 426 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 426 A C 2.299 179.904 177.584 0.035 0.000 1.181 426 A CA 1.958 54.019 52.037 0.039 0.000 0.627 426 A CB -1.146 17.873 19.000 0.032 0.000 0.818 426 A HN 1.049 nan 8.150 nan 0.000 0.445 427 E N -0.235 119.968 120.200 0.004 0.000 2.031 427 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 427 E C 2.144 178.758 176.600 0.024 0.000 0.994 427 E CA 1.403 57.805 56.400 0.003 0.000 0.800 427 E CB -0.132 29.549 29.700 -0.032 0.000 0.752 427 E HN 0.524 nan 8.360 nan 0.000 0.447 428 S N 0.481 116.184 115.700 0.004 0.000 2.382 428 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 428 S C 1.817 176.491 174.600 0.123 0.000 1.027 428 S CA 1.307 59.523 58.200 0.027 0.000 0.991 428 S CB -0.254 62.926 63.200 -0.033 0.000 0.823 428 S HN 0.372 nan 8.310 nan 0.000 0.469 429 E N 1.367 121.649 120.200 0.137 0.000 2.051 429 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 429 E C 2.083 178.849 176.600 0.276 0.000 0.991 429 E CA 1.205 57.767 56.400 0.269 0.000 0.799 429 E CB -0.096 29.729 29.700 0.209 0.000 0.748 429 E HN 0.418 nan 8.360 nan 0.000 0.449 430 K N 0.569 121.062 120.400 0.156 0.000 2.009 430 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 430 K C 2.059 178.730 176.600 0.119 0.000 1.049 430 K CA 1.934 58.286 56.287 0.109 0.000 0.929 430 K CB -0.042 32.498 32.500 0.067 0.000 0.714 430 K HN 0.133 nan 8.250 nan 0.000 0.440 431 E N -0.574 119.704 120.200 0.130 0.000 2.110 431 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 431 E C 1.659 178.395 176.600 0.228 0.000 0.988 431 E CA 1.247 57.730 56.400 0.139 0.000 0.804 431 E CB -0.217 29.545 29.700 0.104 0.000 0.745 431 E HN 0.479 nan 8.360 nan 0.000 0.458 432 W N 2.205 123.555 121.300 0.082 0.000 2.333 432 W HA -0.193 4.467 4.660 -0.001 0.000 0.316 432 W C 1.742 178.397 176.519 0.227 0.000 1.215 432 W CA 1.514 58.941 57.345 0.137 0.000 1.278 432 W CB -0.233 29.275 29.460 0.081 0.000 1.154 432 W HN -0.178 nan 8.180 nan 0.000 0.486 433 K N -0.000 120.336 120.400 -0.107 0.000 2.103 433 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 433 K C 1.879 178.387 176.600 -0.152 0.000 1.048 433 K CA 2.067 58.159 56.287 -0.325 0.000 0.930 433 K CB -0.326 32.065 32.500 -0.183 0.000 0.716 433 K HN 0.313 nan 8.250 nan 0.000 0.444 434 E N -0.423 119.769 120.200 -0.014 0.000 2.106 434 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 434 E C 1.673 178.292 176.600 0.031 0.000 0.984 434 E CA 0.982 57.386 56.400 0.006 0.000 0.806 434 E CB -0.135 29.593 29.700 0.046 0.000 0.750 434 E HN 0.416 nan 8.360 nan 0.000 0.458 435 W N 1.562 122.822 121.300 -0.067 0.000 2.388 435 W HA -0.105 4.554 4.660 -0.001 0.000 0.294 435 W C 1.596 178.078 176.519 -0.061 0.000 1.212 435 W CA 1.073 58.398 57.345 -0.032 0.000 1.271 435 W CB -0.156 29.324 29.460 0.033 0.000 1.126 435 W HN -0.055 nan 8.180 nan 0.000 0.535 436 L N 0.913 122.039 121.223 -0.161 0.000 2.079 436 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 436 L C 2.631 179.290 176.870 -0.351 0.000 1.081 436 L CA 1.297 55.925 54.840 -0.353 0.000 0.752 436 L CB -0.823 41.029 42.059 -0.344 0.000 0.896 436 L HN -0.107 nan 8.230 nan 0.000 0.433 437 K N -0.240 120.010 120.400 -0.250 0.000 2.025 437 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 437 K C 2.178 178.652 176.600 -0.208 0.000 1.049 437 K CA 2.024 58.195 56.287 -0.193 0.000 0.933 437 K CB -1.065 31.358 32.500 -0.128 0.000 0.714 437 K HN 0.460 nan 8.250 nan 0.000 0.438 438 T N -0.532 113.885 114.554 -0.229 0.000 2.857 438 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 438 T C 2.242 176.765 174.700 -0.296 0.000 1.048 438 T CA 1.628 63.603 62.100 -0.208 0.000 1.139 438 T CB -0.325 68.459 68.868 -0.140 0.000 0.874 438 T HN 0.242 nan 8.240 nan 0.000 0.455 439 S N 1.120 116.487 115.700 -0.554 0.000 2.436 439 S HA -0.025 4.444 4.470 -0.001 0.000 0.228 439 S C 1.282 175.656 174.600 -0.376 0.000 1.014 439 S CA 0.713 58.557 58.200 -0.593 0.000 0.950 439 S CB -0.677 61.734 63.200 -1.314 0.000 0.784 439 S HN 0.662 nan 8.310 nan 0.000 0.504 440 Q N -0.978 118.612 119.800 -0.350 0.000 2.489 440 Q HA -0.233 4.107 4.340 -0.001 0.000 0.259 440 Q C -0.640 175.262 176.000 -0.164 0.000 0.934 440 Q CA 0.804 56.476 55.803 -0.217 0.000 1.131 440 Q CB -2.378 26.271 28.738 -0.148 0.000 1.472 440 Q HN 0.851 nan 8.270 nan 0.000 0.560 441 Y N 1.341 121.446 120.300 -0.325 0.000 2.346 441 Y HA 0.319 4.868 4.550 -0.001 0.000 0.330 441 Y C -0.083 175.771 175.900 -0.077 0.000 1.178 441 Y CA -0.268 57.735 58.100 -0.161 0.000 1.331 441 Y CB 0.748 39.139 38.460 -0.115 0.000 1.253 441 Y HN -0.185 nan 8.280 nan 0.000 0.529 442 K N 8.546 128.420 120.400 -0.877 0.000 2.299 442 K HA 0.333 4.653 4.320 -0.001 0.000 0.268 442 K C -2.401 173.655 176.600 -0.908 0.000 1.075 442 K CA -1.826 54.063 56.287 -0.662 0.000 0.936 442 K CB 0.414 32.694 32.500 -0.368 0.000 1.228 442 K HN 0.501 nan 8.250 nan 0.000 0.454 443 P HA 0.000 nan 4.420 nan 0.000 0.216 443 P CA 0.000 63.102 63.100 0.004 0.000 0.800 443 P CB 0.000 31.944 31.700 0.406 0.000 0.726