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 2qy0_1_A DATA FIRST_RESID 290 DATA SEQUENCE QAcPQPKTLD EFTIIQNLQP QYQFRDYFIA TcKQGYQLIE GNQVLHSFTA DATA SEQUENCE VcQDDGTWHR AMPRcKIKDc GQPRNLPNGD FRYTTTMGVN TYKARIQYYc DATA SEQUENCE HEPYYKMQTR XXXRESEQGV YTcTAQGIWK NEQKGEKIPR cLPVCGKPVN DATA SEQUENCE PVEQRQR 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 290 Q HA 0.000 nan 4.340 nan 0.000 0.214 290 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 290 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 290 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 291 A N -0.291 122.516 122.820 -0.022 0.000 2.294 291 A HA 0.916 5.236 4.320 0.000 0.000 0.330 291 A C 0.063 177.597 177.584 -0.082 0.000 1.133 291 A CA -0.426 51.597 52.037 -0.023 0.000 0.836 291 A CB 1.322 20.326 19.000 0.006 0.000 1.190 291 A HN 0.998 nan 8.150 nan 0.000 0.492 292 c N 1.340 119.864 118.600 -0.127 0.000 2.391 292 c HA 0.658 5.228 4.570 0.000 0.000 0.339 292 c C -2.207 171.849 174.090 -0.057 0.000 1.205 292 c CA -0.861 55.285 56.329 -0.305 0.000 1.937 292 c CB 0.921 42.883 42.510 -0.915 0.000 2.341 292 c HN 0.735 nan 8.230 nan 0.000 0.516 293 P HA 0.113 nan 4.420 nan 0.000 0.267 293 P C -0.704 176.811 177.300 0.359 0.000 1.200 293 P CA 0.032 63.248 63.100 0.194 0.000 0.772 293 P CB 0.391 32.226 31.700 0.224 0.000 0.855 294 Q N 3.507 123.451 119.800 0.240 0.000 2.361 294 Q HA 0.130 4.471 4.340 0.000 0.000 0.276 294 Q C -2.161 173.894 176.000 0.092 0.000 1.022 294 Q CA -0.953 54.978 55.803 0.213 0.000 0.898 294 Q CB -0.690 28.123 28.738 0.125 0.000 1.246 294 Q HN 0.293 nan 8.270 nan 0.000 0.410 295 P HA 0.061 nan 4.420 nan 0.000 0.271 295 P C -1.456 175.696 177.300 -0.248 0.000 1.218 295 P CA -0.125 62.708 63.100 -0.446 0.000 0.780 295 P CB 0.477 31.569 31.700 -1.013 0.000 0.901 296 K N 0.829 121.100 120.400 -0.215 0.000 2.404 296 K HA 0.318 4.639 4.320 0.000 0.000 0.257 296 K C -0.535 175.999 176.600 -0.109 0.000 1.026 296 K CA -0.440 55.781 56.287 -0.111 0.000 0.951 296 K CB -0.233 32.234 32.500 -0.054 0.000 1.203 296 K HN 0.132 nan 8.250 nan 0.000 0.446 297 T N 4.003 118.498 114.554 -0.099 0.000 2.737 297 T HA 0.267 4.617 4.350 0.000 0.000 0.296 297 T C 0.989 175.644 174.700 -0.075 0.000 0.922 297 T CA -0.414 61.633 62.100 -0.088 0.000 1.079 297 T CB -0.004 68.811 68.868 -0.089 0.000 0.892 297 T HN 0.561 nan 8.240 nan 0.000 0.514 298 L N 4.013 125.194 121.223 -0.071 0.000 2.591 298 L HA 0.296 4.636 4.340 0.000 0.000 0.228 298 L C 0.392 177.230 176.870 -0.053 0.000 1.133 298 L CA -0.024 54.782 54.840 -0.057 0.000 0.880 298 L CB -0.191 41.836 42.059 -0.053 0.000 1.033 298 L HN 0.710 nan 8.230 nan 0.000 0.450 299 D N -4.259 116.098 120.400 -0.071 0.000 2.671 299 D HA 0.223 4.863 4.640 0.000 0.000 0.273 299 D C 0.450 176.628 176.300 -0.204 0.000 1.264 299 D CA 0.022 53.960 54.000 -0.104 0.000 0.788 299 D CB 0.868 41.659 40.800 -0.014 0.000 1.324 299 D HN -0.174 nan 8.370 nan 0.000 0.424 300 E N -0.299 119.662 120.200 -0.400 0.000 2.338 300 E HA 0.047 4.397 4.350 0.000 0.000 0.197 300 E C 1.089 177.309 176.600 -0.633 0.000 1.007 300 E CA 0.929 56.994 56.400 -0.559 0.000 0.849 300 E CB -0.921 28.334 29.700 -0.742 0.000 0.774 300 E HN 0.495 nan 8.360 nan 0.000 0.506 301 F N 0.352 120.173 119.950 -0.214 0.000 2.727 301 F HA 0.182 4.709 4.527 0.000 0.000 0.302 301 F C 0.825 176.514 175.800 -0.184 0.000 1.097 301 F CA 0.001 57.809 58.000 -0.321 0.000 1.330 301 F CB 0.892 39.541 39.000 -0.586 0.000 1.084 301 F HN -0.106 nan 8.300 nan 0.000 0.578 302 T N 2.858 117.404 114.554 -0.014 0.000 2.806 302 T HA 0.502 4.852 4.350 0.000 0.000 0.290 302 T C -0.108 174.583 174.700 -0.016 0.000 0.966 302 T CA -0.099 61.998 62.100 -0.005 0.000 1.060 302 T CB 1.241 70.093 68.868 -0.026 0.000 0.927 302 T HN -0.093 nan 8.240 nan 0.000 0.485 303 I N 3.413 123.993 120.570 0.017 0.000 2.433 303 I HA 0.450 4.620 4.170 0.000 0.000 0.292 303 I C -0.334 175.821 176.117 0.063 0.000 1.001 303 I CA -0.842 60.472 61.300 0.024 0.000 1.119 303 I CB 1.767 39.787 38.000 0.033 0.000 1.289 303 I HN 0.466 nan 8.210 nan 0.000 0.438 304 I N 5.904 126.505 120.570 0.050 0.000 2.328 304 I HA 0.211 4.381 4.170 0.000 0.000 0.287 304 I C -0.051 176.123 176.117 0.096 0.000 1.012 304 I CA -0.472 60.886 61.300 0.096 0.000 1.195 304 I CB 0.941 38.935 38.000 -0.011 0.000 1.350 304 I HN 0.511 nan 8.210 nan 0.000 0.464 305 Q N 6.548 126.431 119.800 0.138 0.000 2.286 305 Q HA 0.120 4.461 4.340 0.000 0.000 0.267 305 Q C -0.336 175.727 176.000 0.104 0.000 1.028 305 Q CA -0.124 55.744 55.803 0.109 0.000 0.901 305 Q CB 0.307 29.118 28.738 0.122 0.000 1.183 305 Q HN 0.493 nan 8.270 nan 0.000 0.392 306 N N 1.630 120.368 118.700 0.063 0.000 2.608 306 N HA -0.207 4.534 4.740 0.000 0.000 0.273 306 N C -1.014 174.527 175.510 0.052 0.000 1.133 306 N CA 0.316 53.389 53.050 0.039 0.000 0.726 306 N CB -0.889 37.614 38.487 0.027 0.000 0.890 306 N HN 0.455 nan 8.380 nan 0.000 0.548 307 L N 1.025 122.275 121.223 0.044 0.000 2.456 307 L HA 0.093 4.433 4.340 0.000 0.000 0.272 307 L C 0.545 177.397 176.870 -0.030 0.000 1.189 307 L CA 0.620 55.498 54.840 0.063 0.000 0.846 307 L CB 0.682 42.757 42.059 0.028 0.000 1.111 307 L HN 0.175 nan 8.230 nan 0.000 0.475 308 Q N 5.614 125.317 119.800 -0.161 0.000 2.235 308 Q HA 0.374 4.715 4.340 0.000 0.000 0.256 308 Q C -1.831 174.008 176.000 -0.269 0.000 0.951 308 Q CA -1.930 53.638 55.803 -0.391 0.000 0.890 308 Q CB 1.138 29.330 28.738 -0.909 0.000 1.279 308 Q HN 0.447 nan 8.270 nan 0.000 0.444 309 P HA -0.140 nan 4.420 nan 0.000 0.212 309 P C 0.033 177.279 177.300 -0.090 0.000 1.180 309 P CA 1.709 64.752 63.100 -0.095 0.000 0.906 309 P CB 0.231 31.887 31.700 -0.073 0.000 0.782 310 Q N -0.867 118.848 119.800 -0.142 0.000 2.214 310 Q HA 0.510 4.850 4.340 0.000 0.000 0.251 310 Q C -1.283 174.602 176.000 -0.192 0.000 0.936 310 Q CA -0.503 55.253 55.803 -0.078 0.000 0.894 310 Q CB 0.202 28.913 28.738 -0.045 0.000 1.252 310 Q HN 0.236 nan 8.270 nan 0.000 0.448 311 Y N 0.680 121.015 120.300 0.058 0.000 2.406 311 Y HA 0.454 5.004 4.550 0.000 0.000 0.340 311 Y C -0.065 175.827 175.900 -0.014 0.000 0.975 311 Y CA -0.537 57.608 58.100 0.075 0.000 1.056 311 Y CB 2.779 41.364 38.460 0.208 0.000 1.210 311 Y HN 0.833 nan 8.280 nan 0.000 0.448 312 Q N 1.933 121.829 119.800 0.160 0.000 2.458 312 Q HA 0.415 4.755 4.340 0.000 0.000 0.282 312 Q C -1.198 174.877 176.000 0.125 0.000 1.106 312 Q CA -1.263 54.598 55.803 0.097 0.000 0.814 312 Q CB 2.034 30.818 28.738 0.076 0.000 1.425 312 Q HN 0.546 nan 8.270 nan 0.000 0.437 313 F N 2.075 122.008 119.950 -0.030 0.000 2.604 313 F HA -0.106 4.421 4.527 0.000 0.000 0.390 313 F C 0.782 176.595 175.800 0.022 0.000 1.053 313 F CA 0.960 58.946 58.000 -0.023 0.000 1.256 313 F CB 0.059 39.045 39.000 -0.025 0.000 0.996 313 F HN 0.738 nan 8.300 nan 0.000 0.564 314 R N 0.586 120.847 120.500 -0.398 0.000 3.603 314 R HA -0.218 4.122 4.340 0.000 0.000 0.479 314 R C -0.257 176.021 176.300 -0.037 0.000 0.745 314 R CA 1.292 57.141 56.100 -0.419 0.000 1.476 314 R CB -1.941 27.986 30.300 -0.622 0.000 2.147 314 R HN 0.588 nan 8.270 nan 0.000 0.447 315 D N -0.218 120.235 120.400 0.088 0.000 2.398 315 D HA 0.437 5.077 4.640 0.000 0.000 0.247 315 D C 0.087 176.644 176.300 0.430 0.000 1.227 315 D CA 0.433 54.573 54.000 0.234 0.000 0.980 315 D CB 0.396 41.366 40.800 0.283 0.000 1.106 315 D HN 0.181 nan 8.370 nan 0.000 0.493 316 Y N -1.618 118.921 120.300 0.398 0.000 2.689 316 Y HA 0.620 5.170 4.550 0.000 0.000 0.333 316 Y C -1.722 174.438 175.900 0.435 0.000 1.208 316 Y CA -1.620 56.700 58.100 0.366 0.000 1.055 316 Y CB 0.804 39.337 38.460 0.121 0.000 1.304 316 Y HN 0.324 nan 8.280 nan 0.000 0.455 317 F N 0.499 120.588 119.950 0.233 0.000 2.613 317 F HA 0.874 5.401 4.527 0.000 0.000 0.310 317 F C -1.960 173.945 175.800 0.176 0.000 1.085 317 F CA -1.690 56.370 58.000 0.100 0.000 0.945 317 F CB 1.571 40.501 39.000 -0.116 0.000 1.298 317 F HN 0.492 nan 8.300 nan 0.000 0.455 318 I N 2.648 123.403 120.570 0.309 0.000 2.412 318 I HA 0.683 4.853 4.170 0.000 0.000 0.296 318 I C -0.369 175.936 176.117 0.314 0.000 0.987 318 I CA -1.177 60.238 61.300 0.191 0.000 1.180 318 I CB 1.864 39.984 38.000 0.200 0.000 1.340 318 I HN 0.935 nan 8.210 nan 0.000 0.455 319 A N 4.324 127.329 122.820 0.309 0.000 2.318 319 A HA 0.739 5.060 4.320 0.000 0.000 0.324 319 A C -0.326 177.366 177.584 0.181 0.000 1.170 319 A CA -0.386 51.822 52.037 0.284 0.000 0.810 319 A CB 1.600 20.768 19.000 0.281 0.000 1.198 319 A HN 0.688 nan 8.150 nan 0.000 0.484 320 T N 0.319 114.948 114.554 0.126 0.000 2.773 320 T HA 0.626 4.976 4.350 0.000 0.000 0.278 320 T C -0.560 174.179 174.700 0.066 0.000 1.011 320 T CA -0.370 61.784 62.100 0.089 0.000 1.014 320 T CB 0.820 69.735 68.868 0.078 0.000 1.293 320 T HN 0.891 nan 8.240 nan 0.000 0.554 321 c N 1.340 119.975 118.600 0.058 0.000 2.719 321 c HA 0.655 5.225 4.570 0.000 0.000 0.327 321 c C 0.089 174.208 174.090 0.047 0.000 1.238 321 c CA -1.102 55.263 56.329 0.060 0.000 1.727 321 c CB 1.472 44.035 42.510 0.088 0.000 2.256 321 c HN 0.902 nan 8.230 nan 0.000 0.489 322 K N 0.683 121.109 120.400 0.043 0.000 2.180 322 K HA 0.172 4.493 4.320 0.000 0.000 0.251 322 K C -0.166 176.458 176.600 0.039 0.000 1.014 322 K CA -0.222 56.090 56.287 0.041 0.000 0.913 322 K CB 0.248 32.777 32.500 0.049 0.000 1.008 322 K HN 0.501 nan 8.250 nan 0.000 0.490 323 Q N 0.382 120.185 119.800 0.005 0.000 2.339 323 Q HA -0.017 4.323 4.340 0.000 0.000 0.308 323 Q C 0.843 176.600 176.000 -0.405 0.000 1.097 323 Q CA 1.702 57.441 55.803 -0.107 0.000 1.007 323 Q CB -0.277 28.457 28.738 -0.008 0.000 1.051 323 Q HN 0.919 nan 8.270 nan 0.000 0.381 324 G N 1.905 110.324 108.800 -0.634 0.000 2.231 324 G HA2 -0.230 3.730 3.960 0.000 0.000 0.206 324 G HA3 -0.230 3.730 3.960 0.000 0.000 0.206 324 G C -0.577 173.919 174.900 -0.673 0.000 0.996 324 G CA -0.381 43.989 45.100 -1.216 0.000 0.645 324 G HN 0.462 nan 8.290 nan 0.000 0.498 325 Y N 1.280 121.351 120.300 -0.382 0.000 2.509 325 Y HA 0.673 5.223 4.550 0.000 0.000 0.341 325 Y C 0.415 176.223 175.900 -0.152 0.000 1.038 325 Y CA -0.646 57.299 58.100 -0.258 0.000 1.089 325 Y CB 1.623 39.930 38.460 -0.255 0.000 1.241 325 Y HN 0.390 nan 8.280 nan 0.000 0.468 326 Q N 1.816 121.624 119.800 0.013 0.000 2.377 326 Q HA 0.629 4.969 4.340 0.000 0.000 0.271 326 Q C -1.627 174.389 176.000 0.027 0.000 1.077 326 Q CA -1.031 54.779 55.803 0.011 0.000 0.820 326 Q CB 2.142 30.869 28.738 -0.019 0.000 1.347 326 Q HN 0.658 nan 8.270 nan 0.000 0.444 327 L N 2.828 124.067 121.223 0.027 0.000 2.499 327 L HA 0.262 4.602 4.340 0.000 0.000 0.273 327 L C -0.213 176.647 176.870 -0.015 0.000 1.195 327 L CA 0.296 55.138 54.840 0.004 0.000 0.882 327 L CB -0.012 42.058 42.059 0.017 0.000 1.133 327 L HN 0.546 nan 8.230 nan 0.000 0.483 328 I N 3.407 123.955 120.570 -0.037 0.000 2.545 328 I HA 0.388 4.559 4.170 0.000 0.000 0.292 328 I C -0.369 175.710 176.117 -0.063 0.000 1.040 328 I CA -0.479 60.798 61.300 -0.039 0.000 1.068 328 I CB 2.225 40.212 38.000 -0.023 0.000 1.251 328 I HN 0.628 nan 8.210 nan 0.000 0.424 329 E N 4.813 124.984 120.200 -0.049 0.000 2.302 329 E HA 0.514 4.864 4.350 0.000 0.000 0.263 329 E C 0.101 176.683 176.600 -0.030 0.000 0.897 329 E CA -0.111 56.259 56.400 -0.050 0.000 0.809 329 E CB 1.515 31.192 29.700 -0.038 0.000 1.270 329 E HN 0.860 nan 8.360 nan 0.000 0.410 330 G N 3.383 112.167 108.800 -0.027 0.000 2.531 330 G HA2 -0.357 3.603 3.960 0.000 0.000 0.274 330 G HA3 -0.357 3.603 3.960 0.000 0.000 0.274 330 G C 0.172 175.062 174.900 -0.017 0.000 1.159 330 G CA 0.123 45.213 45.100 -0.018 0.000 0.969 330 G HN 0.549 nan 8.290 nan 0.000 0.554 331 N N 1.527 120.218 118.700 -0.014 0.000 2.453 331 N HA 0.416 5.156 4.740 0.000 0.000 0.270 331 N C -0.156 175.344 175.510 -0.017 0.000 1.195 331 N CA 0.314 53.356 53.050 -0.013 0.000 0.902 331 N CB 1.033 39.515 38.487 -0.009 0.000 1.186 331 N HN 0.587 nan 8.380 nan 0.000 0.510 332 Q N 0.361 120.148 119.800 -0.022 0.000 2.353 332 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 332 Q C -0.575 175.403 176.000 -0.037 0.000 1.045 332 Q CA -0.450 55.335 55.803 -0.030 0.000 0.811 332 Q CB 2.649 31.368 28.738 -0.031 0.000 1.305 332 Q HN 0.182 nan 8.270 nan 0.000 0.447 333 V N 4.054 123.941 119.914 -0.044 0.000 2.614 333 V HA 0.260 4.380 4.120 0.000 0.000 0.291 333 V C 0.236 176.277 176.094 -0.089 0.000 1.049 333 V CA 0.027 62.298 62.300 -0.048 0.000 1.038 333 V CB 0.683 32.486 31.823 -0.033 0.000 0.980 333 V HN 0.539 nan 8.190 nan 0.000 0.481 334 L N 4.353 125.542 121.223 -0.057 0.000 2.346 334 L HA 0.520 4.861 4.340 0.000 0.000 0.274 334 L C 0.771 177.648 176.870 0.012 0.000 1.007 334 L CA -0.880 53.918 54.840 -0.071 0.000 0.818 334 L CB 1.740 43.809 42.059 0.017 0.000 1.284 334 L HN 0.612 nan 8.230 nan 0.000 0.424 335 H N 0.175 119.259 119.070 0.023 0.000 2.470 335 H HA 0.092 4.648 4.556 0.000 0.000 0.289 335 H C 0.552 175.898 175.328 0.030 0.000 1.033 335 H CA 0.544 56.603 56.048 0.017 0.000 1.331 335 H CB 0.361 30.127 29.762 0.008 0.000 1.414 335 H HN 0.645 nan 8.280 nan 0.000 0.545 336 S N -1.222 114.575 115.700 0.162 0.000 2.615 336 S HA 0.475 4.945 4.470 0.000 0.000 0.269 336 S C -1.484 173.218 174.600 0.170 0.000 1.161 336 S CA -1.051 57.228 58.200 0.131 0.000 0.817 336 S CB 2.113 65.363 63.200 0.083 0.000 1.131 336 S HN 0.058 nan 8.310 nan 0.000 0.467 337 F N 0.886 120.818 119.950 -0.029 0.000 2.607 337 F HA 0.645 5.172 4.527 0.000 0.000 0.322 337 F C -1.093 174.626 175.800 -0.135 0.000 1.176 337 F CA 0.103 58.054 58.000 -0.082 0.000 0.977 337 F CB 2.019 40.964 39.000 -0.093 0.000 1.242 337 F HN 0.772 nan 8.300 nan 0.000 0.465 338 T N 5.157 119.205 114.554 -0.844 0.000 2.824 338 T HA 0.793 5.143 4.350 0.000 0.000 0.282 338 T C -0.881 173.215 174.700 -1.005 0.000 0.993 338 T CA -0.593 61.059 62.100 -0.748 0.000 0.967 338 T CB 1.519 70.150 68.868 -0.394 0.000 0.960 338 T HN 0.752 nan 8.240 nan 0.000 0.441 339 A N 3.015 125.280 122.820 -0.924 0.000 2.311 339 A HA 0.718 5.038 4.320 0.000 0.000 0.306 339 A C -0.345 177.321 177.584 0.138 0.000 1.189 339 A CA -0.603 51.154 52.037 -0.467 0.000 0.791 339 A CB 0.675 19.162 19.000 -0.855 0.000 1.172 339 A HN 0.680 nan 8.150 nan 0.000 0.481 340 V N 1.850 122.023 119.914 0.432 0.000 2.509 340 V HA 0.216 4.337 4.120 0.000 0.000 0.284 340 V C 0.489 176.890 176.094 0.511 0.000 1.047 340 V CA -0.651 61.845 62.300 0.326 0.000 0.952 340 V CB 1.309 33.056 31.823 -0.126 0.000 0.988 340 V HN 0.973 nan 8.190 nan 0.000 0.469 341 c N 6.583 125.384 118.600 0.335 0.000 2.464 341 c HA 0.378 4.948 4.570 0.000 0.000 0.370 341 c C 0.596 174.764 174.090 0.131 0.000 1.267 341 c CA -0.532 55.739 56.329 -0.097 0.000 1.781 341 c CB -1.015 41.274 42.510 -0.369 0.000 2.431 341 c HN 0.975 nan 8.230 nan 0.000 0.556 342 Q N 2.822 122.689 119.800 0.111 0.000 2.222 342 Q HA 0.181 4.521 4.340 0.000 0.000 0.211 342 Q C 0.939 176.959 176.000 0.033 0.000 1.013 342 Q CA -0.179 55.737 55.803 0.189 0.000 0.993 342 Q CB 0.793 29.593 28.738 0.103 0.000 1.151 342 Q HN 0.823 nan 8.270 nan 0.000 0.544 343 D N -0.502 119.698 120.400 -0.334 0.000 2.347 343 D HA -0.147 4.494 4.640 0.000 0.000 0.215 343 D C 0.662 176.721 176.300 -0.402 0.000 0.976 343 D CA 0.772 54.248 54.000 -0.873 0.000 0.884 343 D CB -0.074 39.976 40.800 -1.250 0.000 0.915 343 D HN 0.539 nan 8.370 nan 0.000 0.526 344 D N -0.798 119.469 120.400 -0.220 0.000 2.350 344 D HA 0.145 4.786 4.640 0.000 0.000 0.213 344 D C 1.706 177.939 176.300 -0.111 0.000 1.031 344 D CA 0.608 54.525 54.000 -0.139 0.000 0.861 344 D CB -0.161 40.586 40.800 -0.088 0.000 0.926 344 D HN 0.333 nan 8.370 nan 0.000 0.520 345 G N 0.175 108.900 108.800 -0.125 0.000 2.176 345 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 345 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 345 G C 0.335 175.129 174.900 -0.177 0.000 0.986 345 G CA 0.278 45.296 45.100 -0.135 0.000 0.643 345 G HN 0.778 nan 8.290 nan 0.000 0.522 346 T N -1.875 112.604 114.554 -0.125 0.000 2.824 346 T HA 0.557 4.907 4.350 0.000 0.000 0.280 346 T C 0.184 174.868 174.700 -0.026 0.000 0.995 346 T CA -0.711 61.349 62.100 -0.067 0.000 1.009 346 T CB 1.410 70.293 68.868 0.026 0.000 0.955 346 T HN 0.348 nan 8.240 nan 0.000 0.452 347 W N 3.325 124.698 121.300 0.122 0.000 2.210 347 W HA 0.171 4.831 4.660 0.001 0.000 0.330 347 W C 2.065 178.674 176.519 0.149 0.000 1.334 347 W CA -0.471 56.970 57.345 0.160 0.000 1.227 347 W CB 0.434 30.000 29.460 0.177 0.000 1.178 347 W HN 0.865 nan 8.180 nan 0.000 0.560 348 H N 1.603 120.865 119.070 0.320 0.000 2.546 348 H HA 0.200 4.756 4.556 0.000 0.000 0.277 348 H C 0.137 175.558 175.328 0.156 0.000 1.004 348 H CA 0.790 56.942 56.048 0.173 0.000 1.231 348 H CB 0.268 30.096 29.762 0.110 0.000 1.382 348 H HN 0.431 nan 8.280 nan 0.000 0.580 349 R N -0.058 120.321 120.500 -0.201 0.000 2.626 349 R HA 0.584 4.925 4.340 0.000 0.000 0.274 349 R C -1.332 175.036 176.300 0.114 0.000 1.031 349 R CA -0.370 55.602 56.100 -0.214 0.000 0.898 349 R CB 2.234 32.206 30.300 -0.547 0.000 1.222 349 R HN 0.227 nan 8.270 nan 0.000 0.455 350 A N 4.222 127.102 122.820 0.099 0.000 2.328 350 A HA 0.334 4.655 4.320 0.000 0.000 0.284 350 A C 0.333 177.897 177.584 -0.033 0.000 1.160 350 A CA -0.393 51.683 52.037 0.066 0.000 0.818 350 A CB 0.514 19.529 19.000 0.025 0.000 1.087 350 A HN 0.652 nan 8.150 nan 0.000 0.504 351 M N 3.836 123.385 119.600 -0.086 0.000 2.255 351 M HA 0.017 4.498 4.480 0.000 0.000 0.356 351 M C -1.637 174.417 176.300 -0.410 0.000 1.338 351 M CA -0.424 54.687 55.300 -0.315 0.000 0.962 351 M CB -0.077 32.436 32.600 -0.146 0.000 1.877 351 M HN 0.576 nan 8.290 nan 0.000 0.463 352 P HA 0.345 nan 4.420 nan 0.000 0.302 352 P C -0.498 176.657 177.300 -0.241 0.000 1.307 352 P CA -0.466 62.380 63.100 -0.424 0.000 0.754 352 P CB 0.707 32.081 31.700 -0.543 0.000 1.298 353 R N -2.217 118.197 120.500 -0.143 0.000 2.873 353 R HA 0.634 4.975 4.340 0.000 0.000 0.264 353 R C -0.524 175.765 176.300 -0.019 0.000 1.026 353 R CA -0.484 55.580 56.100 -0.060 0.000 1.002 353 R CB 0.731 31.018 30.300 -0.020 0.000 1.174 353 R HN 0.624 nan 8.270 nan 0.000 0.488 354 c N 1.384 120.015 118.600 0.051 0.000 2.319 354 c HA 0.915 5.485 4.570 0.000 0.000 0.323 354 c C 0.420 174.624 174.090 0.192 0.000 1.277 354 c CA -0.711 55.684 56.329 0.111 0.000 1.517 354 c CB 0.529 43.118 42.510 0.132 0.000 2.206 354 c HN 1.011 nan 8.230 nan 0.000 0.486 355 K N 2.258 122.751 120.400 0.155 0.000 2.395 355 K HA 0.784 5.104 4.320 0.000 0.000 0.247 355 K C -0.524 176.047 176.600 -0.049 0.000 0.973 355 K CA -0.630 55.733 56.287 0.126 0.000 0.828 355 K CB 1.109 33.630 32.500 0.035 0.000 1.272 355 K HN 0.830 nan 8.250 nan 0.000 0.439 356 I N 2.224 122.598 120.570 -0.327 0.000 2.775 356 I HA 0.019 4.189 4.170 0.000 0.000 0.290 356 I C 0.542 176.388 176.117 -0.451 0.000 1.203 356 I CA 0.141 60.932 61.300 -0.849 0.000 1.433 356 I CB 0.628 38.218 38.000 -0.682 0.000 1.354 356 I HN 0.726 nan 8.210 nan 0.000 0.579 357 K N 5.745 125.868 120.400 -0.462 0.000 2.230 357 K HA 0.086 4.406 4.320 0.000 0.000 0.253 357 K C -0.441 176.032 176.600 -0.212 0.000 1.008 357 K CA -0.062 56.065 56.287 -0.267 0.000 0.910 357 K CB 0.319 32.670 32.500 -0.248 0.000 0.994 357 K HN 0.525 nan 8.250 nan 0.000 0.495 358 D N 1.072 121.374 120.400 -0.164 0.000 2.575 358 D HA 0.122 4.762 4.640 0.000 0.000 0.250 358 D C -0.078 176.129 176.300 -0.156 0.000 1.279 358 D CA -0.549 53.366 54.000 -0.140 0.000 0.925 358 D CB 1.155 41.908 40.800 -0.077 0.000 1.261 358 D HN 0.495 nan 8.370 nan 0.000 0.567 359 c N 2.971 121.397 118.600 -0.291 0.000 2.511 359 c HA 0.369 4.939 4.570 0.000 0.000 0.277 359 c C 1.431 175.485 174.090 -0.061 0.000 1.451 359 c CA 0.686 56.773 56.329 -0.403 0.000 1.735 359 c CB -1.505 40.289 42.510 -1.193 0.000 1.704 359 c HN 0.847 nan 8.230 nan 0.000 0.571 360 G N 0.428 109.272 108.800 0.072 0.000 2.725 360 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 360 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 360 G C -0.522 174.603 174.900 0.375 0.000 1.357 360 G CA -0.308 44.906 45.100 0.190 0.000 0.866 360 G HN 0.448 nan 8.290 nan 0.000 0.548 361 Q N 0.914 120.866 119.800 0.254 0.000 2.289 361 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 361 Q C -1.847 174.192 176.000 0.064 0.000 1.029 361 Q CA -0.762 55.159 55.803 0.197 0.000 0.896 361 Q CB 0.538 29.365 28.738 0.148 0.000 1.182 361 Q HN 0.491 nan 8.270 nan 0.000 0.385 362 P HA -0.066 nan 4.420 nan 0.000 0.266 362 P C -0.692 176.363 177.300 -0.408 0.000 1.193 362 P CA 0.308 62.861 63.100 -0.913 0.000 0.770 362 P CB 0.511 31.019 31.700 -1.987 0.000 0.836 363 R N 1.902 122.244 120.500 -0.263 0.000 2.694 363 R HA 0.067 4.407 4.340 0.000 0.000 0.268 363 R C 0.647 176.915 176.300 -0.052 0.000 1.061 363 R CA -0.182 55.851 56.100 -0.113 0.000 1.133 363 R CB 0.045 30.278 30.300 -0.112 0.000 1.020 363 R HN 0.524 nan 8.270 nan 0.000 0.475 364 N N 1.110 119.804 118.700 -0.010 0.000 2.479 364 N HA -0.011 4.730 4.740 0.000 0.000 0.257 364 N C -1.111 174.355 175.510 -0.074 0.000 1.232 364 N CA -0.173 52.890 53.050 0.022 0.000 0.920 364 N CB 0.502 38.989 38.487 0.000 0.000 1.105 364 N HN 0.230 nan 8.380 nan 0.000 0.444 365 L N 5.177 126.354 121.223 -0.078 0.000 2.301 365 L HA 0.581 4.921 4.340 0.000 0.000 0.278 365 L C -2.476 174.266 176.870 -0.214 0.000 1.022 365 L CA -2.386 52.321 54.840 -0.221 0.000 0.854 365 L CB 0.856 42.756 42.059 -0.266 0.000 1.226 365 L HN 0.579 nan 8.230 nan 0.000 0.429 366 P HA 0.119 nan 4.420 nan 0.000 0.260 366 P C -0.289 176.828 177.300 -0.305 0.000 1.185 366 P CA 0.519 63.507 63.100 -0.187 0.000 0.763 366 P CB 0.236 31.854 31.700 -0.138 0.000 0.776 367 N N 0.542 119.031 118.700 -0.352 0.000 2.776 367 N HA -0.141 4.599 4.740 0.000 0.000 0.250 367 N C 0.457 175.440 175.510 -0.878 0.000 1.112 367 N CA 1.592 54.274 53.050 -0.614 0.000 0.733 367 N CB -1.496 36.191 38.487 -1.333 0.000 1.097 367 N HN 0.658 nan 8.380 nan 0.000 0.558 368 G N -1.526 106.783 108.800 -0.819 0.000 2.870 368 G HA2 0.621 4.581 3.960 0.000 0.000 0.299 368 G HA3 0.621 4.581 3.960 0.000 0.000 0.299 368 G C -1.544 172.943 174.900 -0.688 0.000 1.324 368 G CA -0.003 44.568 45.100 -0.881 0.000 0.808 368 G HN 0.074 nan 8.290 nan 0.000 0.535 369 D N -1.985 117.944 120.400 -0.785 0.000 2.768 369 D HA 0.623 5.263 4.640 0.000 0.000 0.327 369 D C -1.517 174.392 176.300 -0.652 0.000 1.302 369 D CA -0.362 53.239 54.000 -0.665 0.000 0.897 369 D CB 2.157 42.541 40.800 -0.694 0.000 1.420 369 D HN 0.376 nan 8.370 nan 0.000 0.494 370 F N -0.684 118.940 119.950 -0.543 0.000 2.603 370 F HA 0.769 5.296 4.527 0.000 0.000 0.317 370 F C -0.535 175.155 175.800 -0.183 0.000 1.066 370 F CA -1.066 56.639 58.000 -0.491 0.000 0.941 370 F CB 1.294 39.708 39.000 -0.977 0.000 1.291 370 F HN 0.249 nan 8.300 nan 0.000 0.472 371 R N 0.831 121.379 120.500 0.079 0.000 2.744 371 R HA 0.532 4.872 4.340 0.000 0.000 0.279 371 R C -2.174 174.142 176.300 0.026 0.000 0.977 371 R CA -0.915 55.222 56.100 0.061 0.000 0.906 371 R CB 1.393 31.770 30.300 0.128 0.000 1.197 371 R HN 0.766 nan 8.270 nan 0.000 0.463 372 Y N 1.024 121.385 120.300 0.102 0.000 2.377 372 Y HA 0.104 4.654 4.550 0.001 0.000 0.330 372 Y C 1.300 177.238 175.900 0.064 0.000 1.108 372 Y CA 0.332 58.487 58.100 0.091 0.000 1.308 372 Y CB 1.696 40.212 38.460 0.093 0.000 1.216 372 Y HN 0.704 nan 8.280 nan 0.000 0.518 373 T N 1.056 115.721 114.554 0.184 0.000 3.113 373 T HA 0.002 4.352 4.350 0.000 0.000 0.256 373 T C 0.692 175.472 174.700 0.134 0.000 1.131 373 T CA 0.893 63.069 62.100 0.127 0.000 1.074 373 T CB -0.017 68.905 68.868 0.091 0.000 0.944 373 T HN 0.582 nan 8.240 nan 0.000 0.516 374 T N 0.993 115.666 114.554 0.198 0.000 2.807 374 T HA 0.320 4.670 4.350 0.000 0.000 0.277 374 T C -0.320 174.445 174.700 0.109 0.000 1.006 374 T CA -0.576 61.612 62.100 0.147 0.000 1.006 374 T CB 1.347 70.315 68.868 0.166 0.000 1.274 374 T HN -0.040 nan 8.240 nan 0.000 0.569 375 T N 3.657 118.231 114.554 0.033 0.000 2.800 375 T HA 0.010 4.361 4.350 0.000 0.000 0.283 375 T C 0.650 175.235 174.700 -0.192 0.000 0.999 375 T CA 0.031 62.105 62.100 -0.044 0.000 1.176 375 T CB -0.208 68.634 68.868 -0.043 0.000 0.973 375 T HN 0.295 nan 8.240 nan 0.000 0.519 376 M N 3.158 122.621 119.600 -0.229 0.000 2.336 376 M HA 0.064 4.545 4.480 0.000 0.000 0.371 376 M C 1.670 177.598 176.300 -0.620 0.000 1.542 376 M CA 0.936 55.963 55.300 -0.455 0.000 0.959 376 M CB -1.012 31.475 32.600 -0.189 0.000 2.033 376 M HN 1.130 nan 8.290 nan 0.000 0.472 377 G N 3.312 111.356 108.800 -1.259 0.000 2.184 377 G HA2 -0.194 3.766 3.960 0.000 0.000 0.264 377 G HA3 -0.194 3.766 3.960 0.000 0.000 0.264 377 G C 0.004 174.743 174.900 -0.268 0.000 0.975 377 G CA 0.059 44.822 45.100 -0.561 0.000 0.642 377 G HN 0.594 nan 8.290 nan 0.000 0.536 378 V N 1.666 121.394 119.914 -0.310 0.000 2.368 378 V HA 0.346 4.466 4.120 0.000 0.000 0.266 378 V C 0.368 176.560 176.094 0.162 0.000 1.045 378 V CA -0.502 61.771 62.300 -0.045 0.000 0.899 378 V CB 1.378 33.171 31.823 -0.050 0.000 1.006 378 V HN 0.309 nan 8.190 nan 0.000 0.470 379 N N 2.988 121.799 118.700 0.186 0.000 2.380 379 N HA 0.099 4.839 4.740 0.000 0.000 0.255 379 N C 0.590 176.079 175.510 -0.036 0.000 1.158 379 N CA -0.090 53.108 53.050 0.247 0.000 0.878 379 N CB 0.850 39.549 38.487 0.353 0.000 1.138 379 N HN 0.801 nan 8.380 nan 0.000 0.509 380 T N -2.766 111.759 114.554 -0.049 0.000 2.897 380 T HA 0.211 4.562 4.350 0.000 0.000 0.278 380 T C 0.246 174.866 174.700 -0.132 0.000 0.981 380 T CA -0.685 61.346 62.100 -0.115 0.000 0.973 380 T CB 1.084 69.892 68.868 -0.100 0.000 1.092 380 T HN 0.125 nan 8.240 nan 0.000 0.543 381 Y N 2.038 122.167 120.300 -0.285 0.000 2.969 381 Y HA -0.006 4.544 4.550 0.000 0.000 0.339 381 Y C 1.331 177.135 175.900 -0.160 0.000 1.272 381 Y CA 0.666 58.611 58.100 -0.258 0.000 1.577 381 Y CB -0.353 37.915 38.460 -0.319 0.000 1.234 381 Y HN 0.988 nan 8.280 nan 0.000 0.590 382 K N 1.066 121.146 120.400 -0.533 0.000 3.553 382 K HA -0.215 4.105 4.320 0.000 0.000 0.303 382 K C 0.202 176.705 176.600 -0.162 0.000 1.327 382 K CA 0.590 56.607 56.287 -0.451 0.000 0.983 382 K CB -1.951 30.210 32.500 -0.564 0.000 1.275 382 K HN 0.717 nan 8.250 nan 0.000 0.453 383 A N 1.835 124.604 122.820 -0.085 0.000 2.445 383 A HA 0.402 4.722 4.320 0.000 0.000 0.242 383 A C 0.086 177.805 177.584 0.225 0.000 1.075 383 A CA 0.239 52.336 52.037 0.101 0.000 0.777 383 A CB 0.308 19.420 19.000 0.186 0.000 1.013 383 A HN 0.267 nan 8.150 nan 0.000 0.493 384 R N 0.938 121.600 120.500 0.269 0.000 2.561 384 R HA 0.556 4.896 4.340 0.000 0.000 0.297 384 R C -0.744 175.654 176.300 0.164 0.000 0.969 384 R CA -0.391 55.849 56.100 0.232 0.000 0.879 384 R CB 1.670 32.047 30.300 0.130 0.000 1.178 384 R HN 0.830 nan 8.270 nan 0.000 0.445 385 I N -1.131 119.453 120.570 0.022 0.000 2.797 385 I HA 0.524 4.694 4.170 0.000 0.000 0.307 385 I C -0.838 175.213 176.117 -0.109 0.000 1.033 385 I CA -1.080 60.081 61.300 -0.231 0.000 1.071 385 I CB 2.209 39.738 38.000 -0.785 0.000 1.255 385 I HN 0.491 nan 8.210 nan 0.000 0.445 386 Q N 2.863 122.613 119.800 -0.084 0.000 2.327 386 Q HA 0.419 4.760 4.340 0.000 0.000 0.270 386 Q C -1.970 174.064 176.000 0.056 0.000 1.022 386 Q CA -0.626 55.204 55.803 0.045 0.000 0.773 386 Q CB 1.567 30.365 28.738 0.100 0.000 1.251 386 Q HN 0.700 nan 8.270 nan 0.000 0.457 387 Y N 3.016 123.373 120.300 0.094 0.000 2.336 387 Y HA 0.252 4.802 4.550 0.000 0.000 0.331 387 Y C -0.317 175.650 175.900 0.111 0.000 1.211 387 Y CA 0.238 58.345 58.100 0.012 0.000 1.346 387 Y CB 0.661 39.066 38.460 -0.092 0.000 1.271 387 Y HN 0.551 nan 8.280 nan 0.000 0.538 388 Y N -1.170 119.217 120.300 0.144 0.000 2.588 388 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 388 Y C -1.085 174.805 175.900 -0.017 0.000 1.065 388 Y CA -2.095 56.040 58.100 0.058 0.000 1.038 388 Y CB 0.202 38.683 38.460 0.034 0.000 1.297 388 Y HN 0.492 nan 8.280 nan 0.000 0.467 389 c N 0.876 119.544 118.600 0.113 0.000 2.335 389 c HA 0.307 4.877 4.570 0.000 0.000 0.363 389 c C 0.073 174.244 174.090 0.136 0.000 1.198 389 c CA -0.588 55.722 56.329 -0.031 0.000 2.279 389 c CB 0.012 42.550 42.510 0.047 0.000 2.334 389 c HN 0.944 nan 8.230 nan 0.000 0.559 390 H N 1.202 120.376 119.070 0.173 0.000 3.291 390 H HA 0.087 4.643 4.556 0.000 0.000 0.256 390 H C 0.350 175.831 175.328 0.255 0.000 1.315 390 H CA 0.100 56.302 56.048 0.258 0.000 1.521 390 H CB 0.012 29.950 29.762 0.293 0.000 1.621 390 H HN 0.531 nan 8.280 nan 0.000 0.498 391 E N 4.269 124.594 120.200 0.209 0.000 2.318 391 E HA 0.043 4.394 4.350 0.000 0.000 0.265 391 E C -1.406 175.011 176.600 -0.305 0.000 1.069 391 E CA -1.789 54.612 56.400 0.002 0.000 0.893 391 E CB 1.085 30.790 29.700 0.007 0.000 1.076 391 E HN 0.524 nan 8.360 nan 0.000 0.414 392 P HA 0.027 nan 4.420 nan 0.000 0.257 392 P C 0.351 177.513 177.300 -0.229 0.000 1.281 392 P CA 0.577 63.491 63.100 -0.311 0.000 0.826 392 P CB -0.044 31.491 31.700 -0.276 0.000 1.237 393 Y N -1.361 118.973 120.300 0.057 0.000 2.420 393 Y HA 0.060 4.611 4.550 0.001 0.000 0.292 393 Y C 0.805 176.521 175.900 -0.307 0.000 1.119 393 Y CA 0.095 58.141 58.100 -0.091 0.000 1.229 393 Y CB -0.190 38.254 38.460 -0.027 0.000 1.026 393 Y HN -0.130 nan 8.280 nan 0.000 0.554 394 Y N 0.058 120.462 120.300 0.172 0.000 2.536 394 Y HA 0.501 5.052 4.550 0.000 0.000 0.347 394 Y C -0.363 175.572 175.900 0.058 0.000 1.000 394 Y CA -1.847 56.318 58.100 0.109 0.000 1.051 394 Y CB 1.898 40.423 38.460 0.109 0.000 1.259 394 Y HN -0.349 nan 8.280 nan 0.000 0.468 395 K N 2.558 123.076 120.400 0.196 0.000 2.468 395 K HA 0.478 4.798 4.320 0.000 0.000 0.252 395 K C -1.215 175.444 176.600 0.098 0.000 0.932 395 K CA -0.808 55.548 56.287 0.114 0.000 0.794 395 K CB 1.849 34.389 32.500 0.066 0.000 1.241 395 K HN 0.843 nan 8.250 nan 0.000 0.428 396 M N 3.677 123.322 119.600 0.076 0.000 2.238 396 M HA 0.036 4.516 4.480 0.000 0.000 0.350 396 M C -0.004 176.321 176.300 0.042 0.000 1.321 396 M CA 0.287 55.618 55.300 0.052 0.000 1.097 396 M CB 0.783 33.417 32.600 0.057 0.000 1.713 396 M HN 0.657 nan 8.290 nan 0.000 0.455 397 Q N 3.235 123.053 119.800 0.029 0.000 2.352 397 Q HA 0.226 4.566 4.340 0.000 0.000 0.260 397 Q C -0.900 175.113 176.000 0.022 0.000 0.976 397 Q CA 0.141 55.958 55.803 0.023 0.000 0.881 397 Q CB 0.745 29.491 28.738 0.015 0.000 1.235 397 Q HN 0.778 nan 8.270 nan 0.000 0.419 398 T N 1.312 115.877 114.554 0.019 0.000 2.906 398 T HA 0.734 5.085 4.350 0.000 0.000 0.295 398 T C -0.778 173.930 174.700 0.012 0.000 1.075 398 T CA -0.989 61.121 62.100 0.018 0.000 1.005 398 T CB 1.753 70.632 68.868 0.019 0.000 1.136 398 T HN 0.872 nan 8.240 nan 0.000 0.498 404 E N -2.651 117.550 120.200 0.001 0.000 3.085 404 E HA 0.634 4.984 4.350 0.000 0.000 0.336 404 E C 0.127 176.732 176.600 0.008 0.000 1.475 404 E CA 0.531 56.934 56.400 0.006 0.000 1.494 404 E CB -0.953 28.750 29.700 0.006 0.000 1.449 404 E HN 2.367 nan 8.360 nan 0.000 0.401 405 S N -0.006 115.702 115.700 0.013 0.000 3.844 405 S HA 0.493 4.964 4.470 0.000 0.000 0.193 405 S C 0.724 175.335 174.600 0.019 0.000 1.255 405 S CA 1.438 59.650 58.200 0.020 0.000 1.028 405 S CB -1.404 nan 63.200 nan 0.000 1.436 405 S HN 1.674 nan 8.310 nan 0.000 0.442 406 E N 0.837 121.045 120.200 0.013 0.000 2.127 406 E HA 0.315 4.665 4.350 0.000 0.000 0.262 406 E C 0.704 177.316 176.600 0.019 0.000 1.144 406 E CA -0.546 55.863 56.400 0.015 0.000 1.144 406 E CB -0.277 29.426 29.700 0.005 0.000 1.297 406 E HN 0.840 nan 8.360 nan 0.000 0.469 407 Q N 0.762 120.587 119.800 0.040 0.000 1.969 407 Q HA 0.035 4.375 4.340 0.000 0.000 0.198 407 Q C 1.545 177.592 176.000 0.078 0.000 0.978 407 Q CA 1.454 57.289 55.803 0.053 0.000 0.830 407 Q CB 0.166 28.945 28.738 0.067 0.000 0.896 407 Q HN 0.603 nan 8.270 nan 0.000 0.431 408 G N 0.337 109.221 108.800 0.141 0.000 4.644 408 G HA2 0.380 4.340 3.960 0.000 0.000 0.307 408 G HA3 0.380 4.340 3.960 0.000 0.000 0.307 408 G C -0.921 174.176 174.900 0.329 0.000 1.331 408 G CA -0.323 44.943 45.100 0.277 0.000 1.059 408 G HN 0.095 nan 8.290 nan 0.000 0.590 409 V N 1.402 121.387 119.914 0.119 0.000 2.408 409 V HA 0.334 4.455 4.120 0.000 0.000 0.267 409 V C -0.722 175.361 176.094 -0.018 0.000 1.047 409 V CA -0.309 62.039 62.300 0.080 0.000 0.937 409 V CB -0.045 31.786 31.823 0.013 0.000 0.999 409 V HN 0.376 nan 8.190 nan 0.000 0.472 410 Y N 2.658 122.998 120.300 0.067 0.000 2.361 410 Y HA 0.568 5.119 4.550 0.000 0.000 0.337 410 Y C 0.529 176.563 175.900 0.224 0.000 0.965 410 Y CA -0.780 57.402 58.100 0.137 0.000 1.091 410 Y CB 2.264 40.807 38.460 0.138 0.000 1.182 410 Y HN 0.672 nan 8.280 nan 0.000 0.450 411 T N -0.575 114.179 114.554 0.333 0.000 2.885 411 T HA 0.336 4.686 4.350 0.000 0.000 0.285 411 T C -0.566 174.236 174.700 0.169 0.000 1.019 411 T CA -0.821 61.434 62.100 0.258 0.000 1.010 411 T CB 1.220 70.139 68.868 0.086 0.000 1.022 411 T HN 0.806 nan 8.240 nan 0.000 0.466 412 c N 5.699 124.230 118.600 -0.116 0.000 2.520 412 c HA 0.581 5.151 4.570 0.000 0.000 0.369 412 c C 1.210 175.198 174.090 -0.170 0.000 1.244 412 c CA 0.010 56.040 56.329 -0.499 0.000 1.677 412 c CB -2.007 39.971 42.510 -0.886 0.000 2.324 412 c HN 1.078 nan 8.230 nan 0.000 0.557 413 T N 3.194 117.701 114.554 -0.077 0.000 2.862 413 T HA 0.520 4.870 4.350 0.000 0.000 0.276 413 T C 1.357 176.154 174.700 0.161 0.000 0.974 413 T CA -0.075 62.073 62.100 0.081 0.000 0.966 413 T CB 1.250 70.146 68.868 0.046 0.000 1.072 413 T HN 0.940 nan 8.240 nan 0.000 0.538 414 A N 0.220 123.164 122.820 0.206 0.000 1.958 414 A HA -0.182 4.138 4.320 0.000 0.000 0.221 414 A C 2.208 179.719 177.584 -0.122 0.000 1.178 414 A CA 1.832 53.822 52.037 -0.079 0.000 0.642 414 A CB -1.163 17.814 19.000 -0.039 0.000 0.816 414 A HN 0.908 nan 8.150 nan 0.000 0.453 415 Q N -1.483 118.284 119.800 -0.055 0.000 2.482 415 Q HA 0.289 4.630 4.340 0.000 0.000 0.209 415 Q C 1.025 176.977 176.000 -0.080 0.000 0.961 415 Q CA 0.335 56.101 55.803 -0.062 0.000 0.945 415 Q CB -0.077 28.642 28.738 -0.033 0.000 1.012 415 Q HN 0.916 nan 8.270 nan 0.000 0.515 416 G N 1.865 110.600 108.800 -0.109 0.000 2.176 416 G HA2 -0.253 3.708 3.960 0.000 0.000 0.252 416 G HA3 -0.253 3.708 3.960 0.000 0.000 0.252 416 G C 0.069 174.871 174.900 -0.163 0.000 1.024 416 G CA 0.572 45.584 45.100 -0.147 0.000 0.755 416 G HN 0.475 nan 8.290 nan 0.000 0.507 417 I N -5.064 115.414 120.570 -0.153 0.000 2.894 417 I HA 0.688 4.858 4.170 0.000 0.000 0.302 417 I C -0.254 175.791 176.117 -0.119 0.000 1.188 417 I CA -2.302 58.919 61.300 -0.131 0.000 1.014 417 I CB 1.215 39.212 38.000 -0.005 0.000 1.242 417 I HN -0.022 nan 8.210 nan 0.000 0.430 418 W N 3.760 125.086 121.300 0.044 0.000 2.368 418 W HA 0.430 5.090 4.660 0.000 0.000 0.316 418 W C -0.083 176.553 176.519 0.195 0.000 1.375 418 W CA -0.039 57.361 57.345 0.091 0.000 1.261 418 W CB 0.610 30.088 29.460 0.030 0.000 1.298 418 W HN 0.262 nan 8.180 nan 0.000 0.539 419 K N 2.847 123.513 120.400 0.444 0.000 2.469 419 K HA 0.226 4.546 4.320 0.000 0.000 0.254 419 K C -0.821 175.805 176.600 0.044 0.000 0.939 419 K CA -1.186 55.270 56.287 0.283 0.000 0.812 419 K CB 2.232 34.806 32.500 0.123 0.000 1.301 419 K HN 0.367 nan 8.250 nan 0.000 0.433 420 N N 1.431 119.937 118.700 -0.322 0.000 2.399 420 N HA 0.066 4.806 4.740 0.000 0.000 0.295 420 N C 0.654 176.018 175.510 -0.244 0.000 1.048 420 N CA 0.432 53.122 53.050 -0.600 0.000 0.886 420 N CB 1.796 39.527 38.487 -1.261 0.000 1.185 420 N HN 0.762 nan 8.380 nan 0.000 0.487 421 E N 2.307 122.406 120.200 -0.168 0.000 2.160 421 E HA -0.251 4.099 4.350 0.000 0.000 0.195 421 E C 1.725 178.283 176.600 -0.069 0.000 0.991 421 E CA 2.493 58.843 56.400 -0.084 0.000 0.810 421 E CB -1.033 28.631 29.700 -0.059 0.000 0.742 421 E HN 0.898 nan 8.360 nan 0.000 0.466 422 Q N -0.728 119.019 119.800 -0.089 0.000 2.042 422 Q HA 0.289 4.629 4.340 0.000 0.000 0.194 422 Q C 2.621 178.592 176.000 -0.049 0.000 0.978 422 Q CA 2.147 57.915 55.803 -0.057 0.000 0.828 422 Q CB -1.019 27.690 28.738 -0.049 0.000 0.901 422 Q HN 0.857 nan 8.270 nan 0.000 0.461 423 K N -0.113 120.248 120.400 -0.065 0.000 2.365 423 K HA 0.445 4.765 4.320 0.000 0.000 0.199 423 K C 1.836 178.444 176.600 0.014 0.000 1.045 423 K CA 1.626 57.904 56.287 -0.015 0.000 0.962 423 K CB -1.072 31.439 32.500 0.018 0.000 0.759 423 K HN 1.871 nan 8.250 nan 0.000 0.469 424 G N -0.017 108.776 108.800 -0.011 0.000 2.498 424 G HA2 -0.376 3.584 3.960 0.000 0.000 0.251 424 G HA3 -0.376 3.584 3.960 0.000 0.000 0.251 424 G C 0.820 175.806 174.900 0.144 0.000 1.170 424 G CA 0.624 45.748 45.100 0.041 0.000 0.944 424 G HN 0.534 nan 8.290 nan 0.000 0.567 425 E N 0.684 120.970 120.200 0.142 0.000 2.208 425 E HA 0.058 4.408 4.350 0.000 0.000 0.193 425 E C 1.232 177.939 176.600 0.178 0.000 0.988 425 E CA 1.159 57.670 56.400 0.186 0.000 0.828 425 E CB -0.058 29.709 29.700 0.112 0.000 0.763 425 E HN 0.338 nan 8.360 nan 0.000 0.478 426 K N 1.349 121.825 120.400 0.127 0.000 2.448 426 K HA 0.107 4.427 4.320 0.000 0.000 0.278 426 K C 0.517 177.162 176.600 0.074 0.000 1.009 426 K CA 0.132 56.457 56.287 0.063 0.000 0.995 426 K CB -0.038 32.484 32.500 0.038 0.000 0.917 426 K HN 0.325 nan 8.250 nan 0.000 0.481 427 I N 0.286 120.787 120.570 -0.115 0.000 2.886 427 I HA 0.470 4.640 4.170 0.000 0.000 0.299 427 I C -2.002 173.974 176.117 -0.234 0.000 1.044 427 I CA -2.391 58.691 61.300 -0.364 0.000 1.310 427 I CB 0.348 37.967 38.000 -0.635 0.000 1.441 427 I HN 0.411 nan 8.210 nan 0.000 0.578 428 P HA 0.263 nan 4.420 nan 0.000 0.274 428 P C -1.226 175.964 177.300 -0.183 0.000 1.260 428 P CA -0.486 62.515 63.100 -0.165 0.000 0.793 428 P CB 0.373 31.988 31.700 -0.143 0.000 1.048 429 R N -0.016 120.424 120.500 -0.100 0.000 2.502 429 R HA 0.489 4.830 4.340 0.000 0.000 0.300 429 R C -1.646 174.628 176.300 -0.042 0.000 0.984 429 R CA -0.468 55.585 56.100 -0.077 0.000 0.882 429 R CB 0.546 30.822 30.300 -0.040 0.000 1.180 429 R HN 0.465 nan 8.270 nan 0.000 0.444 430 c N 6.172 124.742 118.600 -0.051 0.000 2.273 430 c HA 0.495 5.065 4.570 0.000 0.000 0.328 430 c C -0.202 173.982 174.090 0.157 0.000 1.275 430 c CA -0.656 55.684 56.329 0.019 0.000 1.704 430 c CB -0.160 42.278 42.510 -0.119 0.000 2.326 430 c HN 0.640 nan 8.230 nan 0.000 0.517 431 L N 5.156 126.501 121.223 0.203 0.000 2.329 431 L HA 0.440 4.781 4.340 0.000 0.000 0.279 431 L C -2.291 174.680 176.870 0.170 0.000 1.014 431 L CA -1.911 53.036 54.840 0.179 0.000 0.814 431 L CB 1.495 43.605 42.059 0.085 0.000 1.257 431 L HN 0.289 nan 8.230 nan 0.000 0.424 432 P HA -0.036 nan 4.420 nan 0.000 0.260 432 P C -0.603 176.650 177.300 -0.079 0.000 1.172 432 P CA 0.076 63.097 63.100 -0.132 0.000 0.760 432 P CB 0.433 32.085 31.700 -0.079 0.000 0.773 433 V N 4.559 124.406 119.914 -0.111 0.000 2.509 433 V HA 0.235 4.355 4.120 0.000 0.000 0.284 433 V C 0.718 176.785 176.094 -0.044 0.000 1.047 433 V CA -0.239 62.033 62.300 -0.048 0.000 0.952 433 V CB 0.964 32.768 31.823 -0.032 0.000 0.988 433 V HN 0.802 nan 8.190 nan 0.000 0.469 434 C N 2.668 121.954 119.300 -0.024 0.000 2.397 434 C HA 0.883 5.343 4.460 0.000 0.000 0.343 434 C C 1.314 176.299 174.990 -0.009 0.000 1.188 434 C CA -0.029 58.978 59.018 -0.018 0.000 1.992 434 C CB 0.361 28.092 27.740 -0.015 0.000 2.358 434 C HN 1.679 nan 8.230 nan 0.000 0.518 435 G N 2.014 110.811 108.800 -0.006 0.000 2.168 435 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 435 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 435 G C -0.068 174.834 174.900 0.003 0.000 0.997 435 G CA 0.550 45.650 45.100 -0.001 0.000 0.708 435 G HN 0.933 nan 8.290 nan 0.000 0.520 436 K N 1.118 121.522 120.400 0.007 0.000 2.606 436 K HA 0.306 4.626 4.320 0.000 0.000 0.196 436 K C -2.266 174.351 176.600 0.029 0.000 1.048 436 K CA -1.409 54.885 56.287 0.011 0.000 1.017 436 K CB 1.581 34.082 32.500 0.002 0.000 1.413 436 K HN 0.194 nan 8.250 nan 0.000 0.568 437 P HA -0.027 nan 4.420 nan 0.000 0.272 437 P C 1.017 178.346 177.300 0.048 0.000 1.223 437 P CA -0.400 62.724 63.100 0.041 0.000 0.784 437 P CB 0.964 32.679 31.700 0.024 0.000 0.923 438 V N -1.198 118.761 119.914 0.076 0.000 2.725 438 V HA 0.087 4.207 4.120 0.000 0.000 0.247 438 V C 0.811 176.932 176.094 0.045 0.000 1.058 438 V CA 1.331 63.675 62.300 0.072 0.000 1.080 438 V CB -0.846 31.055 31.823 0.131 0.000 0.713 438 V HN 0.464 nan 8.190 nan 0.000 0.465 439 N N 2.115 120.838 118.700 0.039 0.000 2.914 439 N HA 0.397 5.138 4.740 0.000 0.000 0.304 439 N C -2.396 173.124 175.510 0.017 0.000 1.727 439 N CA -1.756 51.309 53.050 0.024 0.000 0.986 439 N CB 0.286 38.786 38.487 0.022 0.000 1.297 439 N HN 0.540 nan 8.380 nan 0.000 0.490 440 P HA 0.108 nan 4.420 nan 0.000 0.274 440 P C 0.970 178.275 177.300 0.007 0.000 1.246 440 P CA -0.425 62.681 63.100 0.010 0.000 0.795 440 P CB 1.609 33.314 31.700 0.010 0.000 1.006 441 V N -0.078 119.839 119.914 0.005 0.000 2.488 441 V HA -0.080 4.040 4.120 0.000 0.000 0.246 441 V C 1.280 177.376 176.094 0.003 0.000 1.046 441 V CA 1.659 63.961 62.300 0.004 0.000 1.053 441 V CB -0.810 31.014 31.823 0.002 0.000 0.679 441 V HN 0.738 nan 8.190 nan 0.000 0.458 442 E N 0.888 121.090 120.200 0.003 0.000 2.312 442 E HA 0.668 5.019 4.350 0.000 0.000 0.267 442 E C -1.101 175.500 176.600 0.003 0.000 0.894 442 E CA -0.956 55.445 56.400 0.002 0.000 0.773 442 E CB 2.066 31.767 29.700 0.002 0.000 1.241 442 E HN 0.473 nan 8.360 nan 0.000 0.432 443 Q N 0.580 120.381 119.800 0.002 0.000 2.575 443 Q HA 0.406 4.746 4.340 0.000 0.000 0.290 443 Q C -1.179 174.821 176.000 0.001 0.000 0.963 443 Q CA -1.285 54.519 55.803 0.002 0.000 0.783 443 Q CB 1.567 30.306 28.738 0.002 0.000 1.467 443 Q HN 0.664 nan 8.270 nan 0.000 0.402 444 R N 0.928 121.428 120.500 0.000 0.000 2.490 444 R HA 0.518 4.858 4.340 0.000 0.000 0.278 444 R C -0.664 175.636 176.300 -0.001 0.000 1.069 444 R CA -0.577 55.523 56.100 -0.000 0.000 1.080 444 R CB 0.850 31.150 30.300 -0.001 0.000 1.030 444 R HN 0.596 nan 8.270 nan 0.000 0.491 445 Q N 1.364 121.164 119.800 -0.001 0.000 2.544 445 Q HA 0.318 4.658 4.340 0.000 0.000 0.291 445 Q C -0.515 175.484 176.000 -0.001 0.000 1.068 445 Q CA -0.992 54.811 55.803 -0.001 0.000 0.785 445 Q CB 2.134 30.871 28.738 -0.001 0.000 1.481 445 Q HN 0.807 nan 8.270 nan 0.000 0.430 446 R N 0.000 120.499 120.500 -0.002 0.000 2.786 446 R HA 0.000 4.340 4.340 0.000 0.000 0.208 446 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 446 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535