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 3e0k_1_A DATA FIRST_RESID 298 DATA SEQUENCE AEQVRQAGID DIGGILELIH PLEEQGILXR RSREQLEQEI GKFTIIEKDG DATA SEQUENCE LIIGCAALYP YSEERKAEXA CVAIHPDYRD GNRGLLLLNY XKHRSKSENI DATA SEQUENCE NQIFVLTTHS LHWFREQGFY EVGVDYLPGA KQGLYNFXRK SKILALDL 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 298 A HA 0.000 nan 4.320 nan 0.000 0.244 298 A C 0.000 177.578 177.584 -0.010 0.000 1.274 298 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 298 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 299 E N 0.285 120.477 120.200 -0.012 0.000 2.263 299 E HA 0.549 4.899 4.350 0.000 0.000 0.268 299 E C -1.355 175.228 176.600 -0.029 0.000 0.884 299 E CA -0.294 56.089 56.400 -0.028 0.000 0.766 299 E CB 1.531 31.220 29.700 -0.019 0.000 1.196 299 E HN 0.505 nan 8.360 nan 0.000 0.416 300 Q N 2.163 121.936 119.800 -0.045 0.000 2.293 300 Q HA 0.447 4.787 4.340 0.000 0.000 0.261 300 Q C -1.011 174.948 176.000 -0.068 0.000 0.960 300 Q CA -0.933 54.846 55.803 -0.040 0.000 0.882 300 Q CB 2.565 31.282 28.738 -0.034 0.000 1.275 300 Q HN 0.320 nan 8.270 nan 0.000 0.445 301 V N 3.740 123.613 119.914 -0.068 0.000 2.370 301 V HA 0.608 4.728 4.120 0.000 0.000 0.283 301 V C -0.218 175.769 176.094 -0.178 0.000 1.023 301 V CA -0.562 61.635 62.300 -0.171 0.000 0.857 301 V CB 0.699 32.413 31.823 -0.182 0.000 0.985 301 V HN 0.789 nan 8.190 nan 0.000 0.443 302 R N 2.798 123.153 120.500 -0.243 0.000 2.716 302 R HA 0.505 4.845 4.340 0.000 0.000 0.271 302 R C -1.058 175.190 176.300 -0.088 0.000 1.028 302 R CA -0.947 55.102 56.100 -0.086 0.000 0.883 302 R CB 1.460 31.752 30.300 -0.012 0.000 1.250 302 R HN 0.457 nan 8.270 nan 0.000 0.465 303 Q N 0.686 120.519 119.800 0.055 0.000 2.392 303 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 303 Q C -0.405 175.612 176.000 0.030 0.000 1.003 303 Q CA 0.488 56.332 55.803 0.068 0.000 0.888 303 Q CB 1.357 30.160 28.738 0.109 0.000 1.260 303 Q HN 0.674 nan 8.270 nan 0.000 0.435 304 A N 1.782 124.628 122.820 0.044 0.000 2.304 304 A HA 0.690 5.010 4.320 0.000 0.000 0.271 304 A C 0.183 177.777 177.584 0.018 0.000 1.091 304 A CA 0.317 52.369 52.037 0.025 0.000 0.812 304 A CB 0.790 19.816 19.000 0.044 0.000 1.056 304 A HN 0.760 nan 8.150 nan 0.000 0.489 305 G N -1.006 107.789 108.800 -0.008 0.000 2.816 305 G HA2 0.466 4.426 3.960 0.000 0.000 0.288 305 G HA3 0.466 4.426 3.960 0.000 0.000 0.288 305 G C 0.729 175.611 174.900 -0.029 0.000 1.334 305 G CA -0.438 44.655 45.100 -0.010 0.000 0.978 305 G HN 0.580 nan 8.290 nan 0.000 0.493 306 I N 0.042 120.598 120.570 -0.024 0.000 2.286 306 I HA -0.095 4.075 4.170 0.000 0.000 0.248 306 I C 1.527 177.619 176.117 -0.043 0.000 1.115 306 I CA 1.384 62.664 61.300 -0.033 0.000 1.392 306 I CB -0.268 37.719 38.000 -0.021 0.000 1.065 306 I HN 0.374 nan 8.210 nan 0.000 0.418 307 D N 0.889 121.267 120.400 -0.036 0.000 2.350 307 D HA -0.136 4.505 4.640 0.000 0.000 0.216 307 D C 1.323 177.591 176.300 -0.054 0.000 0.968 307 D CA 0.743 54.719 54.000 -0.040 0.000 0.894 307 D CB -0.198 40.584 40.800 -0.031 0.000 0.909 307 D HN 0.437 nan 8.370 nan 0.000 0.520 308 D N 0.085 120.447 120.400 -0.064 0.000 2.349 308 D HA -0.020 4.620 4.640 0.000 0.000 0.215 308 D C 2.124 178.352 176.300 -0.121 0.000 1.016 308 D CA -0.136 53.813 54.000 -0.085 0.000 0.870 308 D CB 0.426 41.177 40.800 -0.081 0.000 0.917 308 D HN 0.170 nan 8.370 nan 0.000 0.524 309 I N 1.560 122.056 120.570 -0.123 0.000 2.127 309 I HA -0.177 3.993 4.170 0.000 0.000 0.241 309 I C 2.680 178.704 176.117 -0.155 0.000 1.075 309 I CA 1.280 62.485 61.300 -0.158 0.000 1.334 309 I CB -1.693 36.234 38.000 -0.121 0.000 1.040 309 I HN 0.010 nan 8.210 nan 0.000 0.405 310 G N 0.899 109.630 108.800 -0.115 0.000 2.574 310 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 310 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 310 G C 1.753 176.573 174.900 -0.133 0.000 1.173 310 G CA 1.265 46.299 45.100 -0.111 0.000 0.772 310 G HN 0.515 nan 8.290 nan 0.000 0.585 311 G N 0.633 109.365 108.800 -0.114 0.000 2.422 311 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 311 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 311 G C 1.787 176.608 174.900 -0.132 0.000 1.146 311 G CA 0.787 45.825 45.100 -0.104 0.000 0.769 311 G HN 0.475 nan 8.290 nan 0.000 0.547 312 I N 0.284 120.751 120.570 -0.171 0.000 2.252 312 I HA -0.101 4.069 4.170 0.000 0.000 0.245 312 I C 2.668 178.645 176.117 -0.233 0.000 1.102 312 I CA 0.587 61.765 61.300 -0.204 0.000 1.385 312 I CB -0.227 37.578 38.000 -0.326 0.000 1.064 312 I HN 0.120 nan 8.210 nan 0.000 0.414 313 L N 0.354 121.398 121.223 -0.298 0.000 2.079 313 L HA -0.210 4.130 4.340 0.000 0.000 0.210 313 L C 2.639 179.143 176.870 -0.610 0.000 1.081 313 L CA 1.227 55.762 54.840 -0.509 0.000 0.752 313 L CB -0.582 41.155 42.059 -0.538 0.000 0.896 313 L HN 0.280 nan 8.230 nan 0.000 0.433 314 E N 0.032 120.028 120.200 -0.341 0.000 2.150 314 E HA -0.149 4.201 4.350 0.000 0.000 0.193 314 E C 2.348 178.859 176.600 -0.148 0.000 0.985 314 E CA 0.958 57.232 56.400 -0.210 0.000 0.814 314 E CB -0.092 29.542 29.700 -0.110 0.000 0.752 314 E HN 0.516 nan 8.360 nan 0.000 0.466 315 L N 0.208 121.351 121.223 -0.134 0.000 2.109 315 L HA -0.068 4.272 4.340 0.000 0.000 0.207 315 L C 2.423 179.251 176.870 -0.070 0.000 1.086 315 L CA 0.705 55.487 54.840 -0.097 0.000 0.760 315 L CB -0.158 41.864 42.059 -0.061 0.000 0.910 315 L HN 0.080 nan 8.230 nan 0.000 0.437 316 I N -1.411 119.117 120.570 -0.070 0.000 2.400 316 I HA -0.239 3.931 4.170 0.000 0.000 0.248 316 I C 2.343 178.505 176.117 0.076 0.000 1.109 316 I CA 0.765 62.066 61.300 0.001 0.000 1.425 316 I CB -0.283 37.723 38.000 0.009 0.000 1.094 316 I HN 0.251 nan 8.210 nan 0.000 0.425 317 H N 0.750 119.798 119.070 -0.037 0.000 2.319 317 H HA -0.162 4.394 4.556 0.000 0.000 0.297 317 H C -0.609 174.696 175.328 -0.037 0.000 1.097 317 H CA 1.408 57.435 56.048 -0.034 0.000 1.285 317 H CB -1.227 28.515 29.762 -0.034 0.000 1.368 317 H HN 0.278 nan 8.280 nan 0.000 0.495 318 P HA -0.117 nan 4.420 nan 0.000 0.222 318 P C 1.065 178.361 177.300 -0.006 0.000 1.147 318 P CA 0.836 63.943 63.100 0.011 0.000 0.790 318 P CB 0.079 31.764 31.700 -0.027 0.000 0.780 319 L N -0.473 120.750 121.223 -0.001 0.000 2.131 319 L HA -0.081 4.259 4.340 0.000 0.000 0.206 319 L C 2.231 179.100 176.870 -0.002 0.000 1.087 319 L CA 1.734 56.566 54.840 -0.015 0.000 0.767 319 L CB -1.192 40.858 42.059 -0.016 0.000 0.917 319 L HN -0.023 nan 8.230 nan 0.000 0.441 320 E N -0.610 119.602 120.200 0.020 0.000 2.072 320 E HA -0.222 4.128 4.350 0.000 0.000 0.191 320 E C 2.039 178.631 176.600 -0.013 0.000 0.985 320 E CA 1.124 57.530 56.400 0.010 0.000 0.801 320 E CB -0.080 29.633 29.700 0.022 0.000 0.750 320 E HN 0.504 nan 8.360 nan 0.000 0.452 321 E N 0.572 120.761 120.200 -0.018 0.000 2.118 321 E HA -0.180 4.170 4.350 0.000 0.000 0.195 321 E C 1.947 178.534 176.600 -0.021 0.000 0.992 321 E CA 0.686 57.071 56.400 -0.026 0.000 0.804 321 E CB 0.087 29.772 29.700 -0.025 0.000 0.741 321 E HN 0.162 nan 8.360 nan 0.000 0.458 322 Q N -0.721 119.067 119.800 -0.020 0.000 2.482 322 Q HA -0.021 4.319 4.340 0.000 0.000 0.209 322 Q C 1.057 177.046 176.000 -0.019 0.000 0.961 322 Q CA 0.771 56.560 55.803 -0.022 0.000 0.945 322 Q CB 0.893 29.612 28.738 -0.031 0.000 1.012 322 Q HN 0.481 nan 8.270 nan 0.000 0.515 323 G N 0.677 109.467 108.800 -0.017 0.000 2.179 323 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 323 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 323 G C 0.895 175.790 174.900 -0.010 0.000 0.977 323 G CA 0.551 45.642 45.100 -0.014 0.000 0.641 323 G HN 0.423 nan 8.290 nan 0.000 0.533 324 I N -0.906 119.657 120.570 -0.012 0.000 2.193 324 I HA 0.114 4.284 4.170 0.000 0.000 0.240 324 I C 1.537 177.661 176.117 0.011 0.000 1.084 324 I CA 0.780 62.075 61.300 -0.008 0.000 1.365 324 I CB -0.243 37.728 38.000 -0.047 0.000 1.064 324 I HN 0.149 nan 8.210 nan 0.000 0.410 328 R N 1.909 122.460 120.500 0.084 0.000 2.215 328 R HA 0.265 4.605 4.340 0.000 0.000 0.336 328 R C -0.107 176.241 176.300 0.080 0.000 0.996 328 R CA -0.331 55.819 56.100 0.084 0.000 0.847 328 R CB 1.679 32.035 30.300 0.093 0.000 1.127 328 R HN 0.800 nan 8.270 nan 0.000 0.465 329 S N 1.918 117.653 115.700 0.058 0.000 2.589 329 S HA 0.021 4.491 4.470 0.000 0.000 0.265 329 S C 1.282 175.902 174.600 0.034 0.000 1.342 329 S CA -0.575 57.655 58.200 0.051 0.000 1.005 329 S CB 1.472 64.692 63.200 0.033 0.000 0.909 329 S HN 0.779 nan 8.310 nan 0.000 0.555 330 R N 0.747 121.263 120.500 0.027 0.000 2.083 330 R HA -0.175 4.165 4.340 0.000 0.000 0.237 330 R C 2.279 178.576 176.300 -0.006 0.000 1.137 330 R CA 1.928 58.026 56.100 -0.003 0.000 0.951 330 R CB -0.579 29.719 30.300 -0.002 0.000 0.851 330 R HN 0.944 nan 8.270 nan 0.000 0.434 331 E N 0.224 120.428 120.200 0.008 0.000 2.085 331 E HA -0.277 4.073 4.350 0.000 0.000 0.194 331 E C 2.036 178.648 176.600 0.020 0.000 0.994 331 E CA 1.504 57.911 56.400 0.011 0.000 0.801 331 E CB 0.008 29.717 29.700 0.015 0.000 0.743 331 E HN 0.489 nan 8.360 nan 0.000 0.453 332 Q N -0.165 119.653 119.800 0.029 0.000 2.084 332 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 332 Q C 2.245 178.276 176.000 0.052 0.000 0.978 332 Q CA 1.266 57.099 55.803 0.049 0.000 0.844 332 Q CB -0.033 28.741 28.738 0.060 0.000 0.898 332 Q HN 0.246 nan 8.270 nan 0.000 0.426 333 L N 1.003 122.231 121.223 0.008 0.000 2.093 333 L HA -0.172 4.168 4.340 0.000 0.000 0.208 333 L C 1.774 178.622 176.870 -0.037 0.000 1.085 333 L CA 1.752 56.560 54.840 -0.054 0.000 0.755 333 L CB -0.350 41.614 42.059 -0.158 0.000 0.904 333 L HN 0.209 nan 8.230 nan 0.000 0.435 334 E N -1.152 119.035 120.200 -0.021 0.000 2.118 334 E HA -0.282 4.068 4.350 0.000 0.000 0.195 334 E C 2.076 178.689 176.600 0.020 0.000 0.992 334 E CA 1.323 57.719 56.400 -0.008 0.000 0.804 334 E CB -0.134 29.563 29.700 -0.006 0.000 0.741 334 E HN 0.619 nan 8.360 nan 0.000 0.458 335 Q N 0.021 119.844 119.800 0.039 0.000 2.311 335 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 335 Q C 1.226 177.276 176.000 0.085 0.000 0.954 335 Q CA 0.728 56.563 55.803 0.055 0.000 0.885 335 Q CB 0.320 29.090 28.738 0.055 0.000 0.963 335 Q HN 0.248 nan 8.270 nan 0.000 0.471 336 E N -0.419 119.853 120.200 0.120 0.000 2.526 336 E HA 0.016 4.366 4.350 0.000 0.000 0.208 336 E C 1.160 177.891 176.600 0.218 0.000 0.997 336 E CA -0.198 56.319 56.400 0.194 0.000 0.961 336 E CB 0.408 30.301 29.700 0.321 0.000 1.030 336 E HN 0.152 nan 8.360 nan 0.000 0.483 337 I N 1.379 122.029 120.570 0.133 0.000 2.236 337 I HA -0.220 3.950 4.170 0.000 0.000 0.249 337 I C 2.100 178.307 176.117 0.150 0.000 1.102 337 I CA 1.696 63.066 61.300 0.117 0.000 1.365 337 I CB -0.444 37.567 38.000 0.019 0.000 1.051 337 I HN 0.134 nan 8.210 nan 0.000 0.420 338 G N 0.077 108.934 108.800 0.096 0.000 2.499 338 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 338 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 338 G C 1.610 176.535 174.900 0.040 0.000 1.109 338 G CA 0.663 45.801 45.100 0.062 0.000 0.749 338 G HN 0.358 nan 8.290 nan 0.000 0.568 339 K N -0.469 119.950 120.400 0.032 0.000 2.400 339 K HA 0.151 4.471 4.320 0.000 0.000 0.194 339 K C -0.098 176.363 176.600 -0.231 0.000 1.033 339 K CA -0.138 56.053 56.287 -0.161 0.000 1.021 339 K CB 0.192 32.469 32.500 -0.372 0.000 0.808 339 K HN 0.340 nan 8.250 nan 0.000 0.505 340 F N 1.324 121.213 119.950 -0.102 0.000 2.385 340 F HA 0.161 4.688 4.527 0.000 0.000 0.336 340 F C 0.748 176.508 175.800 -0.067 0.000 1.100 340 F CA -0.168 57.779 58.000 -0.088 0.000 1.116 340 F CB 1.426 40.384 39.000 -0.070 0.000 1.166 340 F HN -0.294 nan 8.300 nan 0.000 0.511 341 T N 5.217 119.809 114.554 0.063 0.000 2.855 341 T HA 0.607 4.957 4.350 0.000 0.000 0.281 341 T C -0.446 174.239 174.700 -0.025 0.000 1.007 341 T CA -0.544 61.528 62.100 -0.046 0.000 1.009 341 T CB 1.426 70.182 68.868 -0.186 0.000 0.983 341 T HN 0.433 nan 8.240 nan 0.000 0.455 342 I N 0.007 120.524 120.570 -0.087 0.000 3.108 342 I HA 0.683 4.853 4.170 0.000 0.000 0.312 342 I C -1.391 174.645 176.117 -0.136 0.000 1.095 342 I CA -1.685 59.567 61.300 -0.079 0.000 1.000 342 I CB 1.874 39.840 38.000 -0.057 0.000 1.229 342 I HN 0.604 nan 8.210 nan 0.000 0.454 343 I N 2.623 123.126 120.570 -0.113 0.000 2.378 343 I HA 0.403 4.573 4.170 0.000 0.000 0.291 343 I C -0.105 175.935 176.117 -0.130 0.000 0.992 343 I CA -0.421 60.807 61.300 -0.120 0.000 1.154 343 I CB 1.643 39.578 38.000 -0.109 0.000 1.315 343 I HN 0.556 nan 8.210 nan 0.000 0.448 344 E N 6.965 127.093 120.200 -0.121 0.000 2.158 344 E HA 0.390 4.740 4.350 0.000 0.000 0.271 344 E C -1.455 175.066 176.600 -0.131 0.000 0.911 344 E CA -0.850 55.476 56.400 -0.124 0.000 0.767 344 E CB 2.082 31.729 29.700 -0.088 0.000 1.120 344 E HN 0.509 nan 8.360 nan 0.000 0.405 345 K N 3.717 124.012 120.400 -0.175 0.000 2.507 345 K HA 0.254 4.575 4.320 0.000 0.000 0.252 345 K C -0.981 175.551 176.600 -0.112 0.000 0.943 345 K CA -0.285 55.916 56.287 -0.144 0.000 0.808 345 K CB 0.847 33.226 32.500 -0.202 0.000 1.142 345 K HN 0.393 nan 8.250 nan 0.000 0.426 346 D N 3.827 124.190 120.400 -0.061 0.000 2.811 346 D HA -0.201 4.439 4.640 0.000 0.000 0.231 346 D C 0.640 176.911 176.300 -0.050 0.000 1.157 346 D CA 2.214 56.189 54.000 -0.042 0.000 0.716 346 D CB -1.163 39.623 40.800 -0.022 0.000 1.077 346 D HN 1.061 nan 8.370 nan 0.000 0.428 347 G N -1.624 107.139 108.800 -0.061 0.000 2.157 347 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 347 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 347 G C 0.021 174.877 174.900 -0.073 0.000 0.979 347 G CA 0.260 45.326 45.100 -0.058 0.000 0.650 347 G HN 0.568 nan 8.290 nan 0.000 0.529 348 L N 1.133 122.291 121.223 -0.108 0.000 2.307 348 L HA 0.775 5.115 4.340 0.000 0.000 0.284 348 L C 0.330 177.099 176.870 -0.168 0.000 1.023 348 L CA -1.139 53.621 54.840 -0.133 0.000 0.810 348 L CB 1.152 43.102 42.059 -0.181 0.000 1.231 348 L HN 0.128 nan 8.230 nan 0.000 0.423 349 I N 6.597 127.095 120.570 -0.120 0.000 2.421 349 I HA 0.103 4.273 4.170 0.000 0.000 0.291 349 I C 1.000 177.046 176.117 -0.119 0.000 1.089 349 I CA 0.354 61.585 61.300 -0.115 0.000 1.354 349 I CB 0.557 38.507 38.000 -0.083 0.000 1.413 349 I HN 0.695 nan 8.210 nan 0.000 0.513 350 I N 2.802 123.256 120.570 -0.193 0.000 4.082 350 I HA 0.588 4.758 4.170 0.000 0.000 0.337 350 I C 0.593 176.661 176.117 -0.080 0.000 1.352 350 I CA -0.212 60.953 61.300 -0.225 0.000 1.097 350 I CB 0.420 38.013 38.000 -0.679 0.000 1.048 350 I HN 0.487 nan 8.210 nan 0.000 0.393 351 G N 0.887 109.646 108.800 -0.068 0.000 2.667 351 G HA2 0.563 4.523 3.960 0.000 0.000 0.294 351 G HA3 0.563 4.523 3.960 0.000 0.000 0.294 351 G C -1.307 173.579 174.900 -0.023 0.000 1.467 351 G CA -0.238 44.841 45.100 -0.035 0.000 0.852 351 G HN 0.424 nan 8.290 nan 0.000 0.521 352 C N -0.791 118.519 119.300 0.017 0.000 3.291 352 C HA 1.070 5.530 4.460 0.000 0.000 0.316 352 C C -0.129 174.912 174.990 0.086 0.000 1.391 352 C CA -0.288 58.780 59.018 0.084 0.000 1.394 352 C CB 1.195 29.039 27.740 0.173 0.000 1.744 352 C HN 2.496 nan 8.230 nan 0.000 0.461 353 A N 0.327 123.192 122.820 0.075 0.000 2.594 353 A HA 0.952 5.272 4.320 0.000 0.000 0.296 353 A C -0.818 176.552 177.584 -0.358 0.000 1.056 353 A CA 0.262 52.256 52.037 -0.071 0.000 0.693 353 A CB 0.702 19.682 19.000 -0.033 0.000 1.278 353 A HN 2.693 nan 8.150 nan 0.000 0.408 354 A N 0.487 122.946 122.820 -0.602 0.000 2.355 354 A HA 0.850 5.170 4.320 0.000 0.000 0.324 354 A C -1.286 175.911 177.584 -0.646 0.000 1.117 354 A CA -0.500 50.928 52.037 -1.014 0.000 0.785 354 A CB 1.288 19.408 19.000 -1.468 0.000 1.254 354 A HN 1.823 nan 8.150 nan 0.000 0.453 355 L N 1.565 122.380 121.223 -0.680 0.000 2.376 355 L HA 0.620 4.960 4.340 0.000 0.000 0.275 355 L C -1.913 174.622 176.870 -0.557 0.000 0.987 355 L CA -0.184 54.391 54.840 -0.441 0.000 0.828 355 L CB 1.261 43.195 42.059 -0.209 0.000 1.249 355 L HN 0.595 nan 8.230 nan 0.000 0.409 356 Y N 6.373 126.593 120.300 -0.133 0.000 2.478 356 Y HA 0.485 5.035 4.550 0.000 0.000 0.329 356 Y C -2.107 173.685 175.900 -0.181 0.000 0.967 356 Y CA -2.622 55.387 58.100 -0.152 0.000 1.255 356 Y CB 0.653 39.049 38.460 -0.105 0.000 1.103 356 Y HN 0.461 nan 8.280 nan 0.000 0.497 357 P HA 0.079 nan 4.420 nan 0.000 0.275 357 P C -1.217 175.920 177.300 -0.273 0.000 1.227 357 P CA -0.137 62.921 63.100 -0.070 0.000 0.781 357 P CB 0.799 32.465 31.700 -0.056 0.000 0.906 358 Y N 0.643 121.008 120.300 0.109 0.000 2.712 358 Y HA 0.185 4.736 4.550 0.000 0.000 0.328 358 Y C 1.908 177.844 175.900 0.060 0.000 0.995 358 Y CA -0.041 58.117 58.100 0.098 0.000 1.283 358 Y CB 1.169 39.711 38.460 0.136 0.000 1.092 358 Y HN 0.325 nan 8.280 nan 0.000 0.519 359 S N 1.655 117.412 115.700 0.096 0.000 2.348 359 S HA -0.197 4.273 4.470 0.000 0.000 0.221 359 S C 1.638 176.278 174.600 0.067 0.000 1.033 359 S CA 2.016 60.253 58.200 0.062 0.000 1.010 359 S CB 0.170 63.384 63.200 0.023 0.000 0.891 359 S HN 0.792 nan 8.310 nan 0.000 0.442 360 E N 0.739 120.979 120.200 0.068 0.000 2.268 360 E HA -0.051 4.299 4.350 0.000 0.000 0.195 360 E C 1.723 178.349 176.600 0.044 0.000 0.995 360 E CA 0.993 57.422 56.400 0.048 0.000 0.836 360 E CB -0.109 29.616 29.700 0.042 0.000 0.763 360 E HN 0.542 nan 8.360 nan 0.000 0.491 361 E N -0.032 120.210 120.200 0.069 0.000 2.474 361 E HA 0.183 4.533 4.350 0.000 0.000 0.194 361 E C -0.223 176.401 176.600 0.041 0.000 1.041 361 E CA -0.057 56.358 56.400 0.026 0.000 0.874 361 E CB 0.136 29.833 29.700 -0.006 0.000 0.914 361 E HN 0.058 nan 8.360 nan 0.000 0.498 362 R N 0.324 120.871 120.500 0.079 0.000 3.525 362 R HA -0.213 4.127 4.340 0.000 0.000 0.276 362 R C -0.644 175.726 176.300 0.116 0.000 1.116 362 R CA 0.721 56.868 56.100 0.078 0.000 0.745 362 R CB -1.978 28.349 30.300 0.046 0.000 1.185 362 R HN 0.125 nan 8.270 nan 0.000 0.454 363 K N -0.106 120.410 120.400 0.193 0.000 2.395 363 K HA 0.856 5.176 4.320 0.000 0.000 0.247 363 K C -0.810 176.021 176.600 0.385 0.000 0.973 363 K CA -0.464 56.002 56.287 0.297 0.000 0.828 363 K CB 2.372 35.061 32.500 0.315 0.000 1.272 363 K HN 0.164 nan 8.250 nan 0.000 0.439 364 A N 1.208 124.224 122.820 0.327 0.000 2.488 364 A HA 0.369 4.689 4.320 0.000 0.000 0.298 364 A C -1.184 176.262 177.584 -0.229 0.000 1.044 364 A CA -0.639 51.505 52.037 0.179 0.000 0.693 364 A CB 1.477 20.521 19.000 0.073 0.000 1.272 364 A HN 0.815 nan 8.150 nan 0.000 0.402 368 C N -0.005 119.352 119.300 0.094 0.000 4.350 368 C HA -0.083 4.377 4.460 0.000 0.000 0.302 368 C C 0.237 175.287 174.990 0.099 0.000 1.390 368 C CA 0.499 59.590 59.018 0.122 0.000 2.016 368 C CB -3.073 24.786 27.740 0.199 0.000 1.271 368 C HN 1.471 nan 8.230 nan 0.000 0.760 369 V N 2.249 122.206 119.914 0.073 0.000 2.408 369 V HA 0.638 4.758 4.120 0.000 0.000 0.267 369 V C 0.746 176.848 176.094 0.014 0.000 1.047 369 V CA 0.819 63.147 62.300 0.048 0.000 0.937 369 V CB 1.248 33.111 31.823 0.066 0.000 0.999 369 V HN 1.030 nan 8.190 nan 0.000 0.472 370 A N 6.981 129.808 122.820 0.011 0.000 2.422 370 A HA 0.877 5.197 4.320 0.000 0.000 0.302 370 A C -1.029 176.542 177.584 -0.023 0.000 1.041 370 A CA -0.540 51.486 52.037 -0.019 0.000 0.708 370 A CB 1.292 20.289 19.000 -0.004 0.000 1.257 370 A HN 0.561 nan 8.150 nan 0.000 0.414 371 I N 2.761 123.310 120.570 -0.036 0.000 2.433 371 I HA 0.257 4.427 4.170 0.000 0.000 0.292 371 I C 0.427 176.572 176.117 0.046 0.000 1.001 371 I CA -0.440 60.861 61.300 0.002 0.000 1.119 371 I CB 1.331 39.321 38.000 -0.017 0.000 1.289 371 I HN 0.800 nan 8.210 nan 0.000 0.438 372 H N 8.577 127.652 119.070 0.007 0.000 3.064 372 H HA 0.011 4.567 4.556 0.000 0.000 0.329 372 H C -1.528 173.863 175.328 0.106 0.000 1.020 372 H CA -0.422 55.662 56.048 0.061 0.000 1.402 372 H CB 1.287 31.101 29.762 0.086 0.000 1.379 372 H HN 0.324 nan 8.280 nan 0.000 0.594 373 P HA -0.144 nan 4.420 nan 0.000 0.218 373 P C 0.597 177.999 177.300 0.171 0.000 1.148 373 P CA 1.144 64.266 63.100 0.037 0.000 0.822 373 P CB 0.392 32.045 31.700 -0.078 0.000 0.784 374 D N -1.962 118.697 120.400 0.432 0.000 2.349 374 D HA -0.037 4.603 4.640 0.000 0.000 0.224 374 D C 0.531 176.693 176.300 -0.231 0.000 1.029 374 D CA 0.654 54.707 54.000 0.089 0.000 0.879 374 D CB -0.312 40.494 40.800 0.010 0.000 0.906 374 D HN 0.364 nan 8.370 nan 0.000 0.528 375 Y N 0.099 120.457 120.300 0.096 0.000 2.719 375 Y HA 0.192 4.742 4.550 0.000 0.000 0.251 375 Y C 0.871 176.775 175.900 0.007 0.000 1.159 375 Y CA -0.719 57.393 58.100 0.019 0.000 1.166 375 Y CB 0.501 38.955 38.460 -0.011 0.000 1.219 375 Y HN -0.288 nan 8.280 nan 0.000 0.551 376 R N 0.170 120.721 120.500 0.084 0.000 2.652 376 R HA 0.073 4.413 4.340 0.000 0.000 0.272 376 R C 0.187 176.491 176.300 0.006 0.000 1.162 376 R CA -0.169 55.946 56.100 0.025 0.000 1.199 376 R CB -0.099 30.197 30.300 -0.008 0.000 1.166 376 R HN 0.322 nan 8.270 nan 0.000 0.597 377 D N -0.712 119.681 120.400 -0.011 0.000 2.702 377 D HA -0.150 4.490 4.640 0.000 0.000 0.233 377 D C 0.389 176.699 176.300 0.016 0.000 1.164 377 D CA 1.539 55.539 54.000 -0.000 0.000 0.638 377 D CB -1.227 39.571 40.800 -0.003 0.000 1.041 377 D HN 0.861 nan 8.370 nan 0.000 0.422 378 G N -0.092 108.725 108.800 0.028 0.000 4.110 378 G HA2 0.272 4.232 3.960 0.000 0.000 0.292 378 G HA3 0.272 4.232 3.960 0.000 0.000 0.292 378 G C 0.522 175.453 174.900 0.051 0.000 1.020 378 G CA -0.062 45.064 45.100 0.043 0.000 0.808 378 G HN 0.242 nan 8.290 nan 0.000 0.474 379 N N -0.354 118.379 118.700 0.055 0.000 2.714 379 N HA -0.212 4.528 4.740 0.000 0.000 0.250 379 N C 1.630 177.187 175.510 0.078 0.000 1.117 379 N CA 0.730 53.832 53.050 0.086 0.000 0.719 379 N CB -0.483 38.059 38.487 0.092 0.000 1.081 379 N HN 0.410 nan 8.380 nan 0.000 0.557 380 R N -0.200 120.324 120.500 0.040 0.000 2.119 380 R HA 0.010 4.350 4.340 0.000 0.000 0.222 380 R C 2.492 178.803 176.300 0.019 0.000 1.088 380 R CA 1.177 57.294 56.100 0.029 0.000 0.984 380 R CB -0.197 30.115 30.300 0.020 0.000 0.884 380 R HN 0.389 nan 8.270 nan 0.000 0.447 381 G N 1.749 110.525 108.800 -0.039 0.000 2.446 381 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 381 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 381 G C 1.319 176.329 174.900 0.184 0.000 1.168 381 G CA 0.459 45.507 45.100 -0.087 0.000 0.771 381 G HN 0.154 nan 8.290 nan 0.000 0.551 382 L N 0.010 121.433 121.223 0.334 0.000 2.046 382 L HA 0.077 4.417 4.340 0.000 0.000 0.208 382 L C 2.574 179.578 176.870 0.223 0.000 1.077 382 L CA 1.339 56.410 54.840 0.386 0.000 0.747 382 L CB -0.757 41.491 42.059 0.315 0.000 0.896 382 L HN 0.170 nan 8.230 nan 0.000 0.432 383 L N -0.698 120.619 121.223 0.156 0.000 1.971 383 L HA -0.265 4.075 4.340 0.000 0.000 0.215 383 L C 2.473 179.428 176.870 0.141 0.000 1.072 383 L CA 2.018 56.930 54.840 0.121 0.000 0.758 383 L CB -0.813 41.289 42.059 0.073 0.000 0.889 383 L HN 0.283 nan 8.230 nan 0.000 0.433 384 L N -1.607 119.683 121.223 0.112 0.000 2.042 384 L HA -0.247 4.093 4.340 0.000 0.000 0.210 384 L C 2.449 179.444 176.870 0.208 0.000 1.076 384 L CA 1.167 56.074 54.840 0.112 0.000 0.749 384 L CB -0.648 41.445 42.059 0.057 0.000 0.893 384 L HN 0.369 nan 8.230 nan 0.000 0.432 385 L N -0.122 121.249 121.223 0.246 0.000 2.017 385 L HA -0.220 4.120 4.340 0.000 0.000 0.208 385 L C 1.950 178.957 176.870 0.228 0.000 1.073 385 L CA 1.985 56.994 54.840 0.282 0.000 0.745 385 L CB -0.784 41.503 42.059 0.379 0.000 0.894 385 L HN 0.239 nan 8.230 nan 0.000 0.432 386 N N -2.285 116.535 118.700 0.200 0.000 2.223 386 N HA -0.203 4.537 4.740 0.000 0.000 0.185 386 N C 0.528 176.147 175.510 0.182 0.000 1.016 386 N CA 0.842 53.984 53.050 0.155 0.000 0.863 386 N CB -0.265 38.291 38.487 0.115 0.000 0.983 386 N HN 0.452 nan 8.380 nan 0.000 0.429 390 H N 2.468 121.502 119.070 -0.060 0.000 2.387 390 H HA -0.024 4.532 4.556 0.000 0.000 0.299 390 H C 2.027 177.270 175.328 -0.141 0.000 1.099 390 H CA 2.031 58.016 56.048 -0.105 0.000 1.315 390 H CB 0.400 30.079 29.762 -0.138 0.000 1.380 390 H HN 0.098 nan 8.280 nan 0.000 0.513 391 R N 0.155 120.504 120.500 -0.253 0.000 2.066 391 R HA -0.079 4.261 4.340 0.000 0.000 0.232 391 R C 2.538 178.729 176.300 -0.182 0.000 1.131 391 R CA 1.405 57.337 56.100 -0.280 0.000 0.955 391 R CB 0.009 30.167 30.300 -0.236 0.000 0.851 391 R HN 0.157 nan 8.270 nan 0.000 0.432 392 S N 0.865 116.503 115.700 -0.104 0.000 2.359 392 S HA -0.130 4.340 4.470 0.000 0.000 0.224 392 S C 1.698 176.254 174.600 -0.075 0.000 1.035 392 S CA 1.373 59.536 58.200 -0.061 0.000 1.018 392 S CB -0.156 63.036 63.200 -0.015 0.000 0.876 392 S HN 0.358 nan 8.310 nan 0.000 0.448 393 K N 1.240 121.581 120.400 -0.098 0.000 2.074 393 K HA -0.120 4.200 4.320 0.000 0.000 0.209 393 K C 2.405 178.932 176.600 -0.122 0.000 1.048 393 K CA 1.655 57.885 56.287 -0.094 0.000 0.926 393 K CB -0.338 32.102 32.500 -0.100 0.000 0.713 393 K HN 0.495 nan 8.250 nan 0.000 0.444 394 S N 0.379 115.958 115.700 -0.201 0.000 2.603 394 S HA -0.048 4.422 4.470 0.000 0.000 0.229 394 S C 0.946 175.480 174.600 -0.110 0.000 0.972 394 S CA 0.668 58.761 58.200 -0.179 0.000 0.935 394 S CB 0.011 63.050 63.200 -0.267 0.000 0.769 394 S HN 0.248 nan 8.310 nan 0.000 0.536 395 E N 0.983 121.131 120.200 -0.087 0.000 2.569 395 E HA 0.235 4.585 4.350 0.000 0.000 0.205 395 E C 0.056 176.638 176.600 -0.030 0.000 1.006 395 E CA -0.334 56.035 56.400 -0.053 0.000 0.985 395 E CB 0.077 29.748 29.700 -0.048 0.000 1.060 395 E HN 0.506 nan 8.360 nan 0.000 0.460 396 N N 0.668 119.350 118.700 -0.031 0.000 2.829 396 N HA -0.186 4.554 4.740 0.000 0.000 0.250 396 N C -1.071 174.441 175.510 0.003 0.000 1.090 396 N CA 0.508 53.550 53.050 -0.014 0.000 0.781 396 N CB -1.328 37.154 38.487 -0.008 0.000 1.124 396 N HN 0.230 nan 8.380 nan 0.000 0.559 397 I N 0.897 121.469 120.570 0.003 0.000 2.359 397 I HA 0.253 4.423 4.170 0.000 0.000 0.294 397 I C 1.013 177.147 176.117 0.029 0.000 0.987 397 I CA -0.546 60.772 61.300 0.029 0.000 1.225 397 I CB 1.309 39.332 38.000 0.038 0.000 1.366 397 I HN 0.280 nan 8.210 nan 0.000 0.466 398 N N 4.248 122.976 118.700 0.048 0.000 2.171 398 N HA 0.133 4.873 4.740 0.000 0.000 0.212 398 N C -0.400 175.149 175.510 0.065 0.000 1.184 398 N CA -0.291 52.785 53.050 0.044 0.000 0.888 398 N CB 0.600 39.110 38.487 0.038 0.000 1.038 398 N HN 0.556 nan 8.380 nan 0.000 0.517 399 Q N 0.129 119.989 119.800 0.099 0.000 2.315 399 Q HA 0.491 4.831 4.340 0.000 0.000 0.273 399 Q C -1.279 174.820 176.000 0.164 0.000 1.053 399 Q CA -0.548 55.334 55.803 0.131 0.000 0.817 399 Q CB 2.759 31.629 28.738 0.221 0.000 1.326 399 Q HN 0.146 nan 8.270 nan 0.000 0.423 400 I N 3.155 123.787 120.570 0.103 0.000 2.493 400 I HA 0.536 4.706 4.170 0.000 0.000 0.298 400 I C -0.706 175.562 176.117 0.252 0.000 0.998 400 I CA -0.874 60.505 61.300 0.131 0.000 1.137 400 I CB 0.912 38.969 38.000 0.095 0.000 1.310 400 I HN 0.544 nan 8.210 nan 0.000 0.445 401 F N 5.390 125.456 119.950 0.193 0.000 2.588 401 F HA 0.860 5.387 4.527 0.000 0.000 0.314 401 F C -0.909 174.977 175.800 0.143 0.000 1.069 401 F CA -1.040 57.059 58.000 0.165 0.000 0.931 401 F CB 1.286 40.360 39.000 0.124 0.000 1.260 401 F HN 0.180 nan 8.300 nan 0.000 0.465 402 V N 0.709 120.723 119.914 0.166 0.000 2.962 402 V HA 0.766 4.886 4.120 0.000 0.000 0.313 402 V C -1.563 174.498 176.094 -0.054 0.000 1.099 402 V CA -1.061 61.198 62.300 -0.069 0.000 0.971 402 V CB 1.778 33.371 31.823 -0.384 0.000 1.028 402 V HN 0.824 nan 8.190 nan 0.000 0.430 403 L N 2.879 124.079 121.223 -0.038 0.000 2.298 403 L HA 0.846 5.186 4.340 0.000 0.000 0.284 403 L C 0.185 176.979 176.870 -0.127 0.000 1.013 403 L CA 0.417 55.230 54.840 -0.046 0.000 0.824 403 L CB 1.143 43.229 42.059 0.045 0.000 1.221 403 L HN 1.111 nan 8.230 nan 0.000 0.418 404 T N -0.036 114.378 114.554 -0.233 0.000 2.883 404 T HA 0.565 4.915 4.350 0.000 0.000 0.301 404 T C 0.531 175.084 174.700 -0.245 0.000 1.158 404 T CA 0.234 62.106 62.100 -0.380 0.000 1.007 404 T CB 1.496 69.920 68.868 -0.739 0.000 1.186 404 T HN 0.668 nan 8.240 nan 0.000 0.499 405 T N -0.631 113.819 114.554 -0.172 0.000 3.043 405 T HA 0.297 4.647 4.350 0.000 0.000 0.272 405 T C 0.426 175.144 174.700 0.030 0.000 0.990 405 T CA -0.208 61.879 62.100 -0.021 0.000 0.897 405 T CB -0.279 68.631 68.868 0.070 0.000 1.111 405 T HN 0.784 nan 8.240 nan 0.000 0.529 406 H N -0.080 119.032 119.070 0.070 0.000 2.622 406 H HA 0.627 5.183 4.556 0.000 0.000 0.363 406 H C -0.465 174.979 175.328 0.192 0.000 1.151 406 H CA -0.722 55.383 56.048 0.096 0.000 1.184 406 H CB 1.477 31.279 29.762 0.067 0.000 1.643 406 H HN 0.068 nan 8.280 nan 0.000 0.531 407 S N 1.013 116.859 115.700 0.244 0.000 3.748 407 S HA -0.174 4.296 4.470 0.000 0.000 0.329 407 S C 1.159 175.981 174.600 0.369 0.000 1.104 407 S CA 0.547 58.903 58.200 0.260 0.000 0.954 407 S CB -1.747 61.562 63.200 0.181 0.000 0.910 407 S HN 0.656 nan 8.310 nan 0.000 0.494 408 L N 0.502 121.890 121.223 0.275 0.000 2.042 408 L HA -0.144 4.196 4.340 0.000 0.000 0.210 408 L C 2.360 179.405 176.870 0.291 0.000 1.076 408 L CA 2.482 57.480 54.840 0.264 0.000 0.749 408 L CB -0.420 41.733 42.059 0.156 0.000 0.893 408 L HN 0.622 nan 8.230 nan 0.000 0.432 409 H N -1.966 117.206 119.070 0.170 0.000 2.319 409 H HA -0.300 4.256 4.556 0.000 0.000 0.299 409 H C 1.889 177.313 175.328 0.160 0.000 1.092 409 H CA 2.254 58.387 56.048 0.142 0.000 1.302 409 H CB -0.387 29.445 29.762 0.118 0.000 1.373 409 H HN 0.469 nan 8.280 nan 0.000 0.497 410 W N -0.011 121.260 121.300 -0.047 0.000 2.355 410 W HA -0.174 4.486 4.660 0.000 0.000 0.309 410 W C 1.753 178.157 176.519 -0.192 0.000 1.206 410 W CA 1.753 58.983 57.345 -0.191 0.000 1.284 410 W CB -0.724 28.578 29.460 -0.265 0.000 1.145 410 W HN 0.142 nan 8.180 nan 0.000 0.502 411 F N 0.441 120.465 119.950 0.122 0.000 2.102 411 F HA -0.159 4.368 4.527 0.000 0.000 0.298 411 F C 2.717 178.510 175.800 -0.011 0.000 1.105 411 F CA 2.311 60.257 58.000 -0.091 0.000 1.239 411 F CB -1.335 37.529 39.000 -0.227 0.000 0.991 411 F HN -0.185 nan 8.300 nan 0.000 0.474 412 R N 0.763 121.374 120.500 0.184 0.000 2.091 412 R HA -0.201 4.139 4.340 0.000 0.000 0.238 412 R C 2.000 178.294 176.300 -0.010 0.000 1.136 412 R CA 1.996 58.165 56.100 0.115 0.000 0.959 412 R CB -0.438 29.920 30.300 0.097 0.000 0.856 412 R HN 0.317 nan 8.270 nan 0.000 0.437 413 E N -0.409 119.686 120.200 -0.175 0.000 2.267 413 E HA -0.187 4.163 4.350 0.000 0.000 0.197 413 E C 1.578 178.027 176.600 -0.251 0.000 0.998 413 E CA 0.895 57.137 56.400 -0.263 0.000 0.830 413 E CB 0.161 29.616 29.700 -0.407 0.000 0.751 413 E HN 0.430 nan 8.360 nan 0.000 0.491 414 Q N -1.120 118.527 119.800 -0.255 0.000 2.360 414 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 414 Q C 1.202 177.183 176.000 -0.033 0.000 0.915 414 Q CA 0.796 56.486 55.803 -0.188 0.000 0.943 414 Q CB 1.373 29.948 28.738 -0.273 0.000 1.064 414 Q HN 0.382 nan 8.270 nan 0.000 0.511 415 G N 0.534 109.355 108.800 0.034 0.000 2.163 415 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 415 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 415 G C -0.200 174.747 174.900 0.078 0.000 0.991 415 G CA -0.555 44.567 45.100 0.036 0.000 0.653 415 G HN 0.248 nan 8.290 nan 0.000 0.518 416 F N 0.905 120.884 119.950 0.049 0.000 2.518 416 F HA 0.544 5.071 4.527 -0.000 0.000 0.359 416 F C 1.033 176.864 175.800 0.051 0.000 1.118 416 F CA 0.340 58.342 58.000 0.004 0.000 1.287 416 F CB 0.417 39.439 39.000 0.036 0.000 1.132 416 F HN 0.321 nan 8.300 nan 0.000 0.587 417 Y N -0.468 119.901 120.300 0.115 0.000 2.570 417 Y HA 0.528 5.079 4.550 0.000 0.000 0.345 417 Y C -0.721 175.173 175.900 -0.010 0.000 1.014 417 Y CA -1.671 56.452 58.100 0.038 0.000 1.063 417 Y CB 0.689 39.142 38.460 -0.010 0.000 1.272 417 Y HN 0.547 nan 8.280 nan 0.000 0.477 418 E N 1.987 122.242 120.200 0.092 0.000 2.313 418 E HA 0.512 4.862 4.350 0.000 0.000 0.276 418 E C -0.931 175.654 176.600 -0.025 0.000 1.031 418 E CA -0.759 55.625 56.400 -0.027 0.000 0.857 418 E CB 1.311 31.012 29.700 0.001 0.000 1.040 418 E HN 0.707 nan 8.360 nan 0.000 0.408 419 V N 0.871 120.685 119.914 -0.166 0.000 3.046 419 V HA 0.832 4.952 4.120 0.000 0.000 0.316 419 V C 0.377 176.409 176.094 -0.103 0.000 1.104 419 V CA -0.603 61.599 62.300 -0.163 0.000 1.006 419 V CB 1.429 32.968 31.823 -0.474 0.000 1.058 419 V HN 0.696 nan 8.190 nan 0.000 0.440 420 G N -0.250 108.530 108.800 -0.033 0.000 2.547 420 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 420 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 420 G C 0.920 175.821 174.900 0.001 0.000 1.211 420 G CA -0.079 45.015 45.100 -0.010 0.000 0.950 420 G HN 1.762 nan 8.290 nan 0.000 0.504 421 V N -1.685 118.226 119.914 -0.004 0.000 2.594 421 V HA -0.110 4.010 4.120 0.000 0.000 0.253 421 V C 1.908 177.996 176.094 -0.010 0.000 1.069 421 V CA 2.160 64.454 62.300 -0.011 0.000 1.082 421 V CB -0.626 31.191 31.823 -0.009 0.000 0.680 421 V HN 0.454 nan 8.190 nan 0.000 0.469 422 D N -0.249 120.153 120.400 0.004 0.000 2.263 422 D HA -0.170 4.470 4.640 0.000 0.000 0.208 422 D C 1.768 178.059 176.300 -0.014 0.000 0.971 422 D CA 1.707 55.702 54.000 -0.008 0.000 0.867 422 D CB -0.416 40.385 40.800 0.003 0.000 0.929 422 D HN 0.762 nan 8.370 nan 0.000 0.492 423 Y N 1.136 121.356 120.300 -0.132 0.000 2.314 423 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 423 Y C 0.585 176.312 175.900 -0.287 0.000 1.129 423 Y CA 0.280 58.277 58.100 -0.172 0.000 1.201 423 Y CB -0.013 38.350 38.460 -0.163 0.000 0.999 423 Y HN -0.165 nan 8.280 nan 0.000 0.541 424 L N 3.476 124.591 121.223 -0.180 0.000 2.559 424 L HA 0.034 4.374 4.340 0.000 0.000 0.282 424 L C -2.085 174.520 176.870 -0.442 0.000 1.232 424 L CA -1.616 52.978 54.840 -0.410 0.000 0.885 424 L CB -0.233 41.666 42.059 -0.266 0.000 1.131 424 L HN 0.098 nan 8.230 nan 0.000 0.498 425 P HA -0.017 nan 4.420 nan 0.000 0.267 425 P C 0.911 178.057 177.300 -0.257 0.000 1.205 425 P CA 0.119 62.959 63.100 -0.432 0.000 0.765 425 P CB 0.876 32.165 31.700 -0.685 0.000 0.828 426 G N 3.534 112.254 108.800 -0.133 0.000 2.596 426 G HA2 -0.389 3.571 3.960 0.000 0.000 0.223 426 G HA3 -0.389 3.571 3.960 0.000 0.000 0.223 426 G C 1.501 176.391 174.900 -0.017 0.000 1.120 426 G CA 1.081 46.144 45.100 -0.062 0.000 0.752 426 G HN 0.571 nan 8.290 nan 0.000 0.596 427 A N -0.120 122.721 122.820 0.035 0.000 1.933 427 A HA 0.027 4.347 4.320 0.000 0.000 0.218 427 A C 2.233 179.865 177.584 0.079 0.000 1.175 427 A CA 1.889 53.990 52.037 0.106 0.000 0.628 427 A CB -0.247 18.907 19.000 0.257 0.000 0.814 427 A HN 0.249 nan 8.150 nan 0.000 0.444 428 K N -0.456 119.954 120.400 0.017 0.000 2.444 428 K HA 0.078 4.398 4.320 0.000 0.000 0.193 428 K C 1.779 178.371 176.600 -0.013 0.000 1.024 428 K CA 0.410 56.703 56.287 0.011 0.000 1.077 428 K CB 0.005 32.470 32.500 -0.059 0.000 0.833 428 K HN 0.666 nan 8.250 nan 0.000 0.517 429 Q N -0.906 118.876 119.800 -0.029 0.000 2.062 429 Q HA -0.034 4.306 4.340 0.000 0.000 0.196 429 Q C 1.926 177.933 176.000 0.013 0.000 0.967 429 Q CA 1.268 57.058 55.803 -0.022 0.000 0.832 429 Q CB -0.113 28.601 28.738 -0.038 0.000 0.899 429 Q HN 0.368 nan 8.270 nan 0.000 0.442 430 G N 0.564 109.377 108.800 0.022 0.000 2.517 430 G HA2 -0.307 3.653 3.960 0.000 0.000 0.222 430 G HA3 -0.307 3.653 3.960 0.000 0.000 0.222 430 G C 1.360 176.301 174.900 0.070 0.000 1.109 430 G CA 1.474 46.593 45.100 0.033 0.000 0.746 430 G HN 0.369 nan 8.290 nan 0.000 0.576 431 L N -1.090 120.189 121.223 0.093 0.000 2.316 431 L HA 0.479 4.819 4.340 0.000 0.000 0.207 431 L C 2.968 179.934 176.870 0.160 0.000 1.070 431 L CA 1.602 56.538 54.840 0.160 0.000 0.820 431 L CB -1.736 40.397 42.059 0.123 0.000 0.992 431 L HN 0.523 nan 8.230 nan 0.000 0.466 432 Y N 0.094 120.448 120.300 0.090 0.000 2.207 432 Y HA -0.092 4.458 4.550 0.000 0.000 0.287 432 Y C 2.321 178.276 175.900 0.091 0.000 1.156 432 Y CA 2.186 60.327 58.100 0.069 0.000 1.182 432 Y CB -1.644 36.833 38.460 0.029 0.000 0.979 432 Y HN 0.695 nan 8.280 nan 0.000 0.521 433 N N -0.219 118.533 118.700 0.085 0.000 2.389 433 N HA 0.334 5.074 4.740 0.000 0.000 0.237 433 N C 0.397 175.970 175.510 0.105 0.000 1.148 433 N CA -0.159 52.936 53.050 0.075 0.000 0.854 433 N CB -0.984 37.522 38.487 0.032 0.000 1.115 433 N HN 0.650 nan 8.380 nan 0.000 0.492 437 K N 2.043 122.445 120.400 0.002 0.000 3.077 437 K HA 0.235 4.555 4.320 0.000 0.000 0.269 437 K C 0.178 176.712 176.600 -0.110 0.000 0.973 437 K CA 0.746 57.015 56.287 -0.030 0.000 1.162 437 K CB -0.282 32.204 32.500 -0.024 0.000 1.079 437 K HN 0.324 nan 8.250 nan 0.000 0.456 438 S N 1.324 116.892 115.700 -0.221 0.000 2.448 438 S HA 0.384 4.854 4.470 0.000 0.000 0.320 438 S C -0.682 173.649 174.600 -0.448 0.000 1.071 438 S CA -0.704 57.199 58.200 -0.495 0.000 1.113 438 S CB 0.183 62.762 63.200 -1.035 0.000 0.972 438 S HN 0.525 nan 8.310 nan 0.000 0.465 439 K N 4.160 124.412 120.400 -0.245 0.000 2.123 439 K HA 0.494 4.814 4.320 0.000 0.000 0.259 439 K C -0.675 175.879 176.600 -0.077 0.000 0.960 439 K CA -0.695 55.529 56.287 -0.105 0.000 0.872 439 K CB 1.481 33.948 32.500 -0.054 0.000 1.079 439 K HN 0.557 nan 8.250 nan 0.000 0.440 440 I N 3.614 124.192 120.570 0.013 0.000 2.321 440 I HA 0.269 4.439 4.170 0.000 0.000 0.291 440 I C -0.393 175.738 176.117 0.024 0.000 0.998 440 I CA -0.598 60.725 61.300 0.038 0.000 1.227 440 I CB 0.602 38.660 38.000 0.096 0.000 1.368 440 I HN 0.243 nan 8.210 nan 0.000 0.466 441 L N 6.139 127.369 121.223 0.012 0.000 2.346 441 L HA 0.837 5.177 4.340 0.000 0.000 0.276 441 L C -0.085 176.793 176.870 0.014 0.000 1.006 441 L CA -0.655 54.191 54.840 0.010 0.000 0.817 441 L CB 1.880 43.939 42.059 -0.001 0.000 1.272 441 L HN 0.655 nan 8.230 nan 0.000 0.421 442 A N 3.108 125.937 122.820 0.015 0.000 2.356 442 A HA 0.875 5.196 4.320 0.000 0.000 0.323 442 A C -1.372 176.219 177.584 0.011 0.000 1.119 442 A CA -0.499 51.547 52.037 0.015 0.000 0.790 442 A CB 1.893 20.904 19.000 0.018 0.000 1.273 442 A HN 0.566 nan 8.150 nan 0.000 0.452 443 L N 1.257 122.486 121.223 0.011 0.000 2.406 443 L HA 0.526 4.866 4.340 0.000 0.000 0.272 443 L C -1.563 175.312 176.870 0.010 0.000 0.980 443 L CA -0.346 54.499 54.840 0.009 0.000 0.831 443 L CB 1.870 43.933 42.059 0.007 0.000 1.253 443 L HN 0.592 nan 8.230 nan 0.000 0.406 444 D N 5.707 126.112 120.400 0.009 0.000 2.343 444 D HA 0.319 4.959 4.640 0.000 0.000 0.255 444 D C 0.195 176.500 176.300 0.008 0.000 1.187 444 D CA 0.275 54.281 54.000 0.009 0.000 0.875 444 D CB 0.939 41.743 40.800 0.008 0.000 1.136 444 D HN 0.461 nan 8.370 nan 0.000 0.469 445 L N 0.000 121.228 121.223 0.008 0.000 2.949 445 L HA 0.000 4.340 4.340 0.000 0.000 0.249 445 L CA 0.000 54.844 54.840 0.007 0.000 0.813 445 L CB 0.000 42.064 42.059 0.008 0.000 0.961 445 L HN 0.000 nan 8.230 nan 0.000 0.502