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 3juz_1_A DATA FIRST_RESID 278 DATA SEQUENCE TSELRICRID KESGPCTGGE ELYLLCDKVQ KEDISVRFST ASWEGRGDFS DATA SEQUENCE QADVHRQIAI VFKTPPYEDL EISEPVTVNV QLQRLTDGEC SEPLPFTYLP DATA SEQUENCE R 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 278 T HA 0.000 nan 4.350 nan 0.000 0.228 278 T C 0.000 174.701 174.700 0.002 0.000 1.109 278 T CA 0.000 62.101 62.100 0.001 0.000 1.349 278 T CB 0.000 68.869 68.868 0.001 0.000 0.612 279 S N 0.818 116.520 115.700 0.003 0.000 3.143 279 S HA -0.184 4.286 4.470 -0.000 0.000 0.291 279 S C 0.025 174.627 174.600 0.004 0.000 1.294 279 S CA 2.469 60.672 58.200 0.004 0.000 1.115 279 S CB -1.309 61.894 63.200 0.005 0.000 1.318 279 S HN 1.088 nan 8.310 nan 0.000 0.685 280 E N -0.376 119.825 120.200 0.002 0.000 2.393 280 E HA -0.193 4.156 4.350 -0.000 0.000 0.169 280 E C -0.279 176.322 176.600 0.002 0.000 1.591 280 E CA 1.149 57.550 56.400 0.001 0.000 0.661 280 E CB -1.777 27.924 29.700 0.001 0.000 1.097 280 E HN 0.764 nan 8.360 nan 0.000 0.356 281 L N 1.674 122.898 121.223 0.001 0.000 2.315 281 L HA 0.291 4.631 4.340 -0.000 0.000 0.283 281 L C 1.068 177.935 176.870 -0.004 0.000 1.089 281 L CA 0.257 55.098 54.840 0.001 0.000 0.833 281 L CB 0.630 42.691 42.059 0.003 0.000 1.170 281 L HN 0.145 nan 8.230 nan 0.000 0.442 282 R N 4.621 125.119 120.500 -0.005 0.000 2.564 282 R HA 0.557 4.897 4.340 -0.000 0.000 0.284 282 R C -1.277 175.016 176.300 -0.011 0.000 1.031 282 R CA -0.630 55.465 56.100 -0.009 0.000 0.904 282 R CB 1.663 31.959 30.300 -0.006 0.000 1.199 282 R HN 0.543 nan 8.270 nan 0.000 0.443 283 I N 4.137 124.695 120.570 -0.020 0.000 2.353 283 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 283 I C 0.829 176.934 176.117 -0.021 0.000 0.992 283 I CA -0.704 60.581 61.300 -0.024 0.000 1.268 283 I CB 1.702 39.676 38.000 -0.043 0.000 1.387 283 I HN 0.787 nan 8.210 nan 0.000 0.478 284 C N 4.369 123.662 119.300 -0.011 0.000 2.518 284 C HA 0.172 4.632 4.460 -0.000 0.000 0.283 284 C C 1.004 175.982 174.990 -0.019 0.000 1.351 284 C CA 0.017 59.031 59.018 -0.008 0.000 1.745 284 C CB -0.747 26.998 27.740 0.008 0.000 2.107 284 C HN 0.873 nan 8.230 nan 0.000 0.502 285 R N -0.533 119.952 120.500 -0.026 0.000 2.829 285 R HA 0.576 4.916 4.340 -0.000 0.000 0.284 285 R C -2.090 174.155 176.300 -0.092 0.000 1.006 285 R CA -0.729 55.338 56.100 -0.055 0.000 0.844 285 R CB 0.346 30.617 30.300 -0.049 0.000 1.309 285 R HN 0.140 nan 8.270 nan 0.000 0.494 286 I N 1.624 122.110 120.570 -0.141 0.000 2.499 286 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 286 I C 0.462 176.409 176.117 -0.283 0.000 1.048 286 I CA -0.956 60.220 61.300 -0.206 0.000 1.062 286 I CB 2.103 40.018 38.000 -0.141 0.000 1.238 286 I HN 0.862 nan 8.210 nan 0.000 0.426 287 D N 4.634 124.712 120.400 -0.537 0.000 2.158 287 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 287 D C 0.223 176.389 176.300 -0.223 0.000 0.995 287 D CA 1.651 55.358 54.000 -0.488 0.000 0.846 287 D CB 0.111 40.439 40.800 -0.787 0.000 0.941 287 D HN 0.217 nan 8.370 nan 0.000 0.456 288 K N 0.210 120.511 120.400 -0.166 0.000 2.270 288 K HA 0.323 4.642 4.320 -0.000 0.000 0.255 288 K C 0.377 176.943 176.600 -0.056 0.000 0.936 288 K CA -0.398 55.842 56.287 -0.078 0.000 0.809 288 K CB 2.092 34.570 32.500 -0.037 0.000 1.131 288 K HN 0.098 nan 8.250 nan 0.000 0.427 289 E N 0.325 120.501 120.200 -0.039 0.000 2.476 289 E HA 0.027 4.377 4.350 -0.000 0.000 0.199 289 E C -0.116 176.480 176.600 -0.005 0.000 1.021 289 E CA -0.002 56.380 56.400 -0.031 0.000 0.907 289 E CB 0.706 30.386 29.700 -0.034 0.000 0.974 289 E HN 0.621 nan 8.360 nan 0.000 0.489 290 S N -0.832 114.872 115.700 0.007 0.000 2.596 290 S HA 0.821 5.290 4.470 -0.000 0.000 0.270 290 S C -0.250 174.369 174.600 0.032 0.000 1.155 290 S CA -0.536 57.677 58.200 0.023 0.000 0.827 290 S CB 2.321 65.527 63.200 0.009 0.000 1.130 290 S HN 0.111 nan 8.310 nan 0.000 0.467 291 G N 0.518 109.341 108.800 0.039 0.000 2.466 291 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 291 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 291 G C -3.310 171.606 174.900 0.026 0.000 1.460 291 G CA -0.793 44.328 45.100 0.035 0.000 0.791 291 G HN 0.759 nan 8.290 nan 0.000 0.505 292 P HA 0.148 nan 4.420 nan 0.000 0.265 292 P C 1.580 178.877 177.300 -0.005 0.000 1.187 292 P CA 0.088 63.189 63.100 0.001 0.000 0.766 292 P CB 0.744 32.443 31.700 -0.002 0.000 0.820 293 C N 0.383 119.669 119.300 -0.022 0.000 2.430 293 C HA -0.078 4.382 4.460 -0.000 0.000 0.288 293 C C 2.189 177.150 174.990 -0.049 0.000 1.448 293 C CA 0.747 59.738 59.018 -0.046 0.000 1.784 293 C CB -2.400 25.299 27.740 -0.069 0.000 1.776 293 C HN 0.712 nan 8.230 nan 0.000 0.547 294 T N -1.783 112.752 114.554 -0.031 0.000 3.072 294 T HA 0.385 4.735 4.350 -0.000 0.000 0.266 294 T C 1.347 176.033 174.700 -0.023 0.000 1.127 294 T CA 1.086 63.170 62.100 -0.027 0.000 1.107 294 T CB -0.847 68.010 68.868 -0.018 0.000 0.910 294 T HN 1.744 nan 8.240 nan 0.000 0.513 295 G N 0.989 109.774 108.800 -0.024 0.000 2.601 295 G HA2 0.201 4.161 3.960 -0.000 0.000 0.252 295 G HA3 0.201 4.161 3.960 -0.000 0.000 0.252 295 G C 0.779 175.666 174.900 -0.022 0.000 1.294 295 G CA 0.175 45.254 45.100 -0.035 0.000 0.912 295 G HN 1.653 nan 8.290 nan 0.000 0.574 296 G N -0.799 107.985 108.800 -0.028 0.000 2.187 296 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.261 296 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.261 296 G C 0.325 175.229 174.900 0.007 0.000 1.000 296 G CA 1.853 46.949 45.100 -0.008 0.000 0.718 296 G HN 1.506 nan 8.290 nan 0.000 0.519 297 E N 0.421 120.626 120.200 0.008 0.000 2.167 297 E HA 0.414 4.763 4.350 -0.000 0.000 0.284 297 E C 0.252 176.879 176.600 0.046 0.000 1.016 297 E CA -0.624 55.793 56.400 0.027 0.000 0.817 297 E CB 0.435 30.154 29.700 0.031 0.000 1.080 297 E HN 0.420 nan 8.360 nan 0.000 0.397 298 E N 4.317 124.550 120.200 0.055 0.000 2.324 298 E HA 0.170 4.520 4.350 -0.000 0.000 0.271 298 E C -1.079 175.574 176.600 0.088 0.000 1.028 298 E CA -0.299 56.147 56.400 0.077 0.000 0.890 298 E CB 0.451 30.198 29.700 0.077 0.000 1.004 298 E HN 0.309 nan 8.360 nan 0.000 0.431 299 L N 4.092 125.379 121.223 0.107 0.000 2.301 299 L HA 0.577 4.917 4.340 -0.000 0.000 0.249 299 L C -1.189 175.780 176.870 0.165 0.000 1.069 299 L CA -0.939 53.957 54.840 0.094 0.000 0.865 299 L CB 1.371 43.472 42.059 0.071 0.000 1.467 299 L HN 0.608 nan 8.230 nan 0.000 0.419 300 Y N -0.012 120.305 120.300 0.028 0.000 2.552 300 Y HA 0.789 5.339 4.550 0.000 0.000 0.337 300 Y C -1.770 174.125 175.900 -0.008 0.000 1.094 300 Y CA -1.877 56.227 58.100 0.005 0.000 1.028 300 Y CB 1.005 39.472 38.460 0.012 0.000 1.321 300 Y HN 0.409 nan 8.280 nan 0.000 0.456 301 L N 1.925 123.262 121.223 0.191 0.000 2.388 301 L HA 0.786 5.126 4.340 -0.000 0.000 0.264 301 L C -1.696 175.270 176.870 0.161 0.000 0.998 301 L CA -1.479 53.402 54.840 0.068 0.000 0.817 301 L CB 2.010 44.054 42.059 -0.024 0.000 1.338 301 L HN 0.763 nan 8.230 nan 0.000 0.414 302 L N 2.685 123.980 121.223 0.121 0.000 2.295 302 L HA 0.833 5.173 4.340 -0.000 0.000 0.285 302 L C -0.188 176.706 176.870 0.040 0.000 1.035 302 L CA -0.485 54.419 54.840 0.106 0.000 0.806 302 L CB 1.506 43.637 42.059 0.119 0.000 1.214 302 L HN 1.090 nan 8.230 nan 0.000 0.426 303 C N -0.667 118.650 119.300 0.028 0.000 3.336 303 C HA 0.614 5.073 4.460 -0.000 0.000 0.339 303 C C -0.549 174.448 174.990 0.012 0.000 1.468 303 C CA -1.060 57.964 59.018 0.010 0.000 1.287 303 C CB 1.705 29.443 27.740 -0.004 0.000 1.682 303 C HN 0.637 nan 8.230 nan 0.000 0.451 304 D N 0.374 120.778 120.400 0.007 0.000 2.433 304 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 304 D C -0.233 176.072 176.300 0.009 0.000 1.226 304 D CA -0.278 53.727 54.000 0.008 0.000 1.015 304 D CB 0.433 41.237 40.800 0.006 0.000 1.091 304 D HN 0.705 nan 8.370 nan 0.000 0.527 305 K N 0.339 120.745 120.400 0.010 0.000 2.511 305 K HA 0.084 4.404 4.320 -0.000 0.000 0.277 305 K C -0.552 176.055 176.600 0.011 0.000 1.025 305 K CA 0.243 56.536 56.287 0.010 0.000 1.112 305 K CB -0.111 32.395 32.500 0.010 0.000 0.859 305 K HN 0.297 nan 8.250 nan 0.000 0.485 306 V N 0.785 120.707 119.914 0.014 0.000 3.159 306 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 306 V C -1.417 174.691 176.094 0.024 0.000 1.190 306 V CA -1.175 61.137 62.300 0.020 0.000 1.037 306 V CB 2.131 33.968 31.823 0.025 0.000 1.060 306 V HN 0.584 nan 8.190 nan 0.000 0.437 307 Q N 2.121 121.939 119.800 0.030 0.000 2.368 307 Q HA 0.324 4.664 4.340 -0.000 0.000 0.256 307 Q C 0.905 176.932 176.000 0.045 0.000 0.980 307 Q CA -0.297 55.524 55.803 0.029 0.000 0.887 307 Q CB 1.695 30.447 28.738 0.022 0.000 1.221 307 Q HN 1.022 nan 8.270 nan 0.000 0.458 308 K N 1.631 122.058 120.400 0.045 0.000 2.360 308 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 308 K C 0.770 177.405 176.600 0.058 0.000 1.046 308 K CA 1.383 57.712 56.287 0.071 0.000 0.940 308 K CB 0.336 32.863 32.500 0.046 0.000 0.748 308 K HN 0.367 nan 8.250 nan 0.000 0.465 309 E N 0.997 121.215 120.200 0.031 0.000 2.474 309 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 309 E C -0.354 176.253 176.600 0.011 0.000 1.039 309 E CA 0.291 56.698 56.400 0.011 0.000 0.881 309 E CB 0.237 29.938 29.700 0.003 0.000 0.970 309 E HN 0.277 nan 8.360 nan 0.000 0.486 310 D N 0.294 120.711 120.400 0.028 0.000 3.060 310 D HA 0.320 4.960 4.640 -0.000 0.000 0.326 310 D C -1.572 174.758 176.300 0.051 0.000 1.253 310 D CA -0.410 53.606 54.000 0.027 0.000 0.737 310 D CB -0.115 40.696 40.800 0.018 0.000 1.260 310 D HN 0.092 nan 8.370 nan 0.000 0.542 311 I N 0.819 121.440 120.570 0.084 0.000 2.841 311 I HA 0.619 4.788 4.170 -0.000 0.000 0.298 311 I C -1.407 174.856 176.117 0.243 0.000 1.304 311 I CA -0.229 61.157 61.300 0.144 0.000 1.019 311 I CB 1.972 40.070 38.000 0.164 0.000 1.282 311 I HN 0.123 nan 8.210 nan 0.000 0.432 312 S N 4.916 120.772 115.700 0.260 0.000 2.625 312 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 312 S C -1.731 173.060 174.600 0.317 0.000 1.161 312 S CA -0.751 57.658 58.200 0.348 0.000 0.820 312 S CB 1.707 64.986 63.200 0.132 0.000 1.137 312 S HN 0.464 nan 8.310 nan 0.000 0.470 313 V N 1.545 121.696 119.914 0.395 0.000 2.409 313 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 313 V C -0.019 176.227 176.094 0.254 0.000 1.020 313 V CA -0.601 61.860 62.300 0.267 0.000 0.848 313 V CB 1.291 33.289 31.823 0.292 0.000 0.990 313 V HN 0.921 nan 8.190 nan 0.000 0.430 314 R N 3.879 124.475 120.500 0.159 0.000 2.343 314 R HA 0.581 4.921 4.340 -0.000 0.000 0.320 314 R C -1.641 174.736 176.300 0.128 0.000 0.956 314 R CA -0.477 55.699 56.100 0.127 0.000 0.836 314 R CB 0.956 31.269 30.300 0.023 0.000 1.151 314 R HN 0.491 nan 8.270 nan 0.000 0.450 315 F N 2.234 122.131 119.950 -0.089 0.000 2.422 315 F HA 0.482 5.009 4.527 -0.000 0.000 0.333 315 F C 0.250 175.931 175.800 -0.198 0.000 1.095 315 F CA 0.070 58.050 58.000 -0.034 0.000 1.038 315 F CB 2.063 41.118 39.000 0.092 0.000 1.156 315 F HN 0.666 nan 8.300 nan 0.000 0.483 316 S N 0.330 116.110 115.700 0.133 0.000 2.595 316 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 316 S C -0.810 173.944 174.600 0.256 0.000 1.145 316 S CA -0.649 57.601 58.200 0.084 0.000 0.825 316 S CB 1.701 64.870 63.200 -0.052 0.000 1.107 316 S HN 0.772 nan 8.310 nan 0.000 0.461 317 T N -2.135 112.593 114.554 0.290 0.000 2.742 317 T HA 0.821 5.171 4.350 -0.000 0.000 0.282 317 T C 1.306 176.094 174.700 0.146 0.000 1.025 317 T CA -0.400 61.836 62.100 0.226 0.000 1.020 317 T CB 0.913 69.945 68.868 0.275 0.000 1.317 317 T HN 1.602 nan 8.240 nan 0.000 0.538 318 A N 0.510 123.394 122.820 0.108 0.000 2.125 318 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 318 A C 1.943 179.577 177.584 0.082 0.000 1.156 318 A CA 1.717 53.798 52.037 0.074 0.000 0.671 318 A CB -1.020 18.013 19.000 0.056 0.000 0.794 318 A HN 1.365 nan 8.150 nan 0.000 0.459 319 S N -4.472 111.305 115.700 0.129 0.000 2.900 319 S HA 0.354 4.823 4.470 -0.000 0.000 0.253 319 S C -0.567 174.167 174.600 0.223 0.000 1.029 319 S CA -0.460 57.820 58.200 0.134 0.000 1.096 319 S CB -0.382 62.886 63.200 0.114 0.000 1.067 319 S HN 0.630 nan 8.310 nan 0.000 0.610 320 W N 1.389 122.705 121.300 0.027 0.000 3.107 320 W HA 0.752 5.412 4.660 -0.000 0.000 0.331 320 W C -1.612 174.934 176.519 0.046 0.000 1.204 320 W CA -0.529 56.837 57.345 0.033 0.000 1.184 320 W CB 1.318 30.800 29.460 0.036 0.000 1.421 320 W HN 0.122 nan 8.180 nan 0.000 0.544 321 E N 2.480 121.995 120.200 -1.141 0.000 2.331 321 E HA 0.668 5.017 4.350 -0.000 0.000 0.275 321 E C -0.861 174.919 176.600 -1.367 0.000 0.895 321 E CA -0.907 54.874 56.400 -1.032 0.000 0.753 321 E CB 2.006 31.444 29.700 -0.436 0.000 1.216 321 E HN 0.732 nan 8.360 nan 0.000 0.434 322 G N 2.370 110.565 108.800 -1.010 0.000 2.696 322 G HA2 0.556 4.516 3.960 -0.000 0.000 0.295 322 G HA3 0.556 4.516 3.960 -0.000 0.000 0.295 322 G C -1.371 173.423 174.900 -0.176 0.000 1.398 322 G CA -0.701 44.076 45.100 -0.539 0.000 0.920 322 G HN 0.386 nan 8.290 nan 0.000 0.492 323 R N -0.417 120.028 120.500 -0.091 0.000 2.637 323 R HA 0.616 4.955 4.340 -0.000 0.000 0.291 323 R C 0.428 176.734 176.300 0.010 0.000 0.963 323 R CA -0.678 55.430 56.100 0.013 0.000 0.901 323 R CB 2.253 32.553 30.300 0.000 0.000 1.160 323 R HN 0.678 nan 8.270 nan 0.000 0.457 324 G N 0.523 109.417 108.800 0.158 0.000 2.483 324 G HA2 0.037 3.997 3.960 -0.000 0.000 0.248 324 G HA3 0.037 3.997 3.960 -0.000 0.000 0.248 324 G C -0.772 174.267 174.900 0.233 0.000 1.248 324 G CA -0.140 45.066 45.100 0.178 0.000 0.838 324 G HN 0.500 nan 8.290 nan 0.000 0.566 325 D N 0.784 121.290 120.400 0.176 0.000 2.359 325 D HA 0.538 5.178 4.640 -0.000 0.000 0.230 325 D C -0.463 175.990 176.300 0.255 0.000 1.118 325 D CA -0.296 53.778 54.000 0.124 0.000 0.844 325 D CB 0.183 41.014 40.800 0.051 0.000 1.059 325 D HN 0.255 nan 8.370 nan 0.000 0.493 326 F N 0.818 120.779 119.950 0.019 0.000 2.741 326 F HA 0.608 5.135 4.527 -0.000 0.000 0.311 326 F C -0.934 174.871 175.800 0.007 0.000 1.149 326 F CA -1.101 56.912 58.000 0.022 0.000 0.930 326 F CB 0.417 39.439 39.000 0.037 0.000 1.312 326 F HN 0.131 nan 8.300 nan 0.000 0.450 327 S N 0.293 116.032 115.700 0.065 0.000 2.798 327 S HA 0.421 4.891 4.470 -0.000 0.000 0.312 327 S C 0.264 174.916 174.600 0.087 0.000 1.122 327 S CA -0.553 57.615 58.200 -0.053 0.000 0.949 327 S CB 1.763 64.952 63.200 -0.018 0.000 1.235 327 S HN 0.851 nan 8.310 nan 0.000 0.552 328 Q N -0.041 119.770 119.800 0.017 0.000 2.119 328 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 328 Q C 2.341 178.339 176.000 -0.003 0.000 0.972 328 Q CA 1.396 57.221 55.803 0.036 0.000 0.847 328 Q CB -0.626 28.113 28.738 0.002 0.000 0.903 328 Q HN 0.866 nan 8.270 nan 0.000 0.433 329 A N 1.326 124.140 122.820 -0.011 0.000 2.131 329 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 329 A C 1.232 178.727 177.584 -0.148 0.000 1.158 329 A CA 1.412 53.421 52.037 -0.046 0.000 0.665 329 A CB -0.138 18.867 19.000 0.009 0.000 0.795 329 A HN 0.240 nan 8.150 nan 0.000 0.460 330 D N -0.588 119.777 120.400 -0.058 0.000 2.339 330 D HA 0.140 4.780 4.640 -0.000 0.000 0.217 330 D C -0.275 175.867 176.300 -0.263 0.000 1.050 330 D CA 0.321 54.280 54.000 -0.069 0.000 0.856 330 D CB 0.448 41.364 40.800 0.192 0.000 0.922 330 D HN 0.167 nan 8.370 nan 0.000 0.518 331 V N 2.905 122.635 119.914 -0.306 0.000 2.318 331 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 331 V C -0.025 175.860 176.094 -0.347 0.000 1.030 331 V CA -0.591 61.578 62.300 -0.219 0.000 0.844 331 V CB 0.933 32.732 31.823 -0.040 0.000 1.015 331 V HN 0.116 nan 8.190 nan 0.000 0.460 332 H N 4.166 123.232 119.070 -0.006 0.000 2.457 332 H HA 0.490 5.046 4.556 -0.000 0.000 0.335 332 H C -0.104 175.213 175.328 -0.018 0.000 1.115 332 H CA -0.713 55.326 56.048 -0.016 0.000 1.219 332 H CB 1.828 31.567 29.762 -0.039 0.000 1.471 332 H HN 0.445 nan 8.280 nan 0.000 0.491 333 R N 2.546 123.104 120.500 0.097 0.000 2.216 333 R HA 0.151 4.491 4.340 -0.000 0.000 0.332 333 R C -0.190 176.138 176.300 0.047 0.000 1.056 333 R CA -0.312 55.819 56.100 0.052 0.000 0.901 333 R CB 0.439 30.760 30.300 0.035 0.000 1.039 333 R HN 0.554 nan 8.270 nan 0.000 0.456 334 Q N 2.496 122.314 119.800 0.030 0.000 2.587 334 Q HA 0.481 4.821 4.340 -0.000 0.000 0.293 334 Q C -0.566 175.439 176.000 0.008 0.000 1.083 334 Q CA -0.863 54.945 55.803 0.008 0.000 0.792 334 Q CB 2.406 31.133 28.738 -0.017 0.000 1.484 334 Q HN 0.513 nan 8.270 nan 0.000 0.446 335 I N 0.610 121.181 120.570 0.002 0.000 2.474 335 I HA 0.637 4.806 4.170 -0.000 0.000 0.294 335 I C -0.730 175.397 176.117 0.016 0.000 1.005 335 I CA -0.926 60.380 61.300 0.010 0.000 1.113 335 I CB 2.007 40.011 38.000 0.007 0.000 1.289 335 I HN 0.557 nan 8.210 nan 0.000 0.436 336 A N 7.636 130.474 122.820 0.030 0.000 2.330 336 A HA 0.803 5.122 4.320 -0.000 0.000 0.313 336 A C -0.812 176.811 177.584 0.064 0.000 1.124 336 A CA -0.453 51.613 52.037 0.048 0.000 0.774 336 A CB 0.810 19.839 19.000 0.048 0.000 1.198 336 A HN 0.637 nan 8.150 nan 0.000 0.465 337 I N 2.944 123.577 120.570 0.104 0.000 2.362 337 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 337 I C -0.575 175.683 176.117 0.235 0.000 0.994 337 I CA -0.905 60.484 61.300 0.149 0.000 1.158 337 I CB 1.874 39.957 38.000 0.137 0.000 1.315 337 I HN 0.292 nan 8.210 nan 0.000 0.451 338 V N 7.509 127.519 119.914 0.161 0.000 2.439 338 V HA 0.525 4.645 4.120 -0.000 0.000 0.282 338 V C -0.396 175.806 176.094 0.181 0.000 1.039 338 V CA -0.293 62.053 62.300 0.077 0.000 0.913 338 V CB 0.983 32.818 31.823 0.020 0.000 0.983 338 V HN 0.635 nan 8.190 nan 0.000 0.460 339 F N 2.131 122.065 119.950 -0.028 0.000 2.719 339 F HA 0.664 5.192 4.527 0.001 0.000 0.309 339 F C -1.030 174.745 175.800 -0.043 0.000 1.138 339 F CA -1.398 56.581 58.000 -0.034 0.000 0.943 339 F CB 1.484 40.458 39.000 -0.044 0.000 1.304 339 F HN 0.205 nan 8.300 nan 0.000 0.445 340 K N 1.817 122.284 120.400 0.112 0.000 2.156 340 K HA 0.466 4.786 4.320 -0.000 0.000 0.271 340 K C -0.333 176.369 176.600 0.169 0.000 0.995 340 K CA -0.667 55.636 56.287 0.027 0.000 0.890 340 K CB 1.879 34.403 32.500 0.041 0.000 1.073 340 K HN 0.876 nan 8.250 nan 0.000 0.454 341 T N 0.453 115.044 114.554 0.063 0.000 2.898 341 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 341 T C -1.731 173.062 174.700 0.155 0.000 1.049 341 T CA -1.278 60.883 62.100 0.101 0.000 1.095 341 T CB 0.381 69.216 68.868 -0.054 0.000 0.976 341 T HN 0.373 nan 8.240 nan 0.000 0.539 342 P HA 0.396 nan 4.420 nan 0.000 0.281 342 P C -2.639 174.807 177.300 0.243 0.000 1.249 342 P CA -1.831 61.374 63.100 0.175 0.000 0.810 342 P CB 0.121 31.908 31.700 0.145 0.000 1.008 343 P HA 0.071 nan 4.420 nan 0.000 0.275 343 P C -0.632 176.659 177.300 -0.016 0.000 1.228 343 P CA -0.093 63.065 63.100 0.096 0.000 0.786 343 P CB 0.443 32.168 31.700 0.043 0.000 0.927 344 Y N 1.426 121.469 120.300 -0.428 0.000 2.326 344 Y HA 0.017 4.566 4.550 -0.001 0.000 0.333 344 Y C 2.000 177.739 175.900 -0.268 0.000 1.240 344 Y CA -0.031 57.702 58.100 -0.612 0.000 1.365 344 Y CB 0.616 38.384 38.460 -1.154 0.000 1.289 344 Y HN 0.592 nan 8.280 nan 0.000 0.548 345 E N 1.242 120.816 120.200 -1.043 0.000 2.097 345 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 345 E C -0.240 176.038 176.600 -0.538 0.000 1.000 345 E CA 1.478 57.435 56.400 -0.738 0.000 0.804 345 E CB -0.009 29.210 29.700 -0.803 0.000 0.740 345 E HN 0.632 nan 8.360 nan 0.000 0.454 346 D N -0.266 119.756 120.400 -0.630 0.000 2.441 346 D HA 0.088 4.728 4.640 -0.000 0.000 0.231 346 D C 0.516 176.830 176.300 0.024 0.000 1.073 346 D CA -0.226 53.678 54.000 -0.160 0.000 0.850 346 D CB 1.050 41.840 40.800 -0.017 0.000 1.062 346 D HN 0.139 nan 8.370 nan 0.000 0.524 347 L N 2.494 123.712 121.223 -0.010 0.000 2.599 347 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 347 L C 1.065 177.957 176.870 0.036 0.000 1.141 347 L CA 0.392 55.247 54.840 0.025 0.000 0.877 347 L CB 0.212 42.274 42.059 0.005 0.000 1.009 347 L HN 0.231 nan 8.230 nan 0.000 0.447 348 E N 1.001 121.222 120.200 0.035 0.000 2.558 348 E HA 0.206 4.556 4.350 -0.000 0.000 0.205 348 E C 0.500 177.127 176.600 0.045 0.000 1.006 348 E CA -0.220 56.199 56.400 0.032 0.000 0.961 348 E CB 0.273 29.983 29.700 0.017 0.000 1.044 348 E HN 0.460 nan 8.360 nan 0.000 0.465 349 I N -0.527 120.086 120.570 0.072 0.000 2.752 349 I HA 0.032 4.202 4.170 -0.000 0.000 0.287 349 I C 1.093 177.237 176.117 0.044 0.000 1.188 349 I CA 0.081 61.425 61.300 0.072 0.000 1.427 349 I CB 0.813 38.871 38.000 0.096 0.000 1.365 349 I HN -0.211 nan 8.210 nan 0.000 0.585 350 S N 1.574 117.293 115.700 0.033 0.000 2.512 350 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 350 S C 0.350 174.959 174.600 0.015 0.000 1.006 350 S CA -0.290 57.923 58.200 0.022 0.000 0.915 350 S CB 0.030 63.241 63.200 0.018 0.000 0.824 350 S HN 0.783 nan 8.310 nan 0.000 0.497 351 E N 1.894 122.102 120.200 0.014 0.000 2.256 351 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 351 E C -3.029 173.567 176.600 -0.007 0.000 0.892 351 E CA -2.402 54.000 56.400 0.003 0.000 0.775 351 E CB 1.500 31.202 29.700 0.004 0.000 1.207 351 E HN 0.013 nan 8.360 nan 0.000 0.420 352 P HA 0.059 nan 4.420 nan 0.000 0.268 352 P C -1.077 176.191 177.300 -0.054 0.000 1.208 352 P CA -0.068 63.007 63.100 -0.042 0.000 0.777 352 P CB 0.525 32.192 31.700 -0.056 0.000 0.875 353 V N 1.699 121.562 119.914 -0.085 0.000 2.462 353 V HA 0.246 4.366 4.120 -0.000 0.000 0.288 353 V C 0.088 176.125 176.094 -0.095 0.000 1.020 353 V CA -0.572 61.659 62.300 -0.116 0.000 0.857 353 V CB 1.444 33.098 31.823 -0.281 0.000 1.013 353 V HN 0.625 nan 8.190 nan 0.000 0.431 354 T N 3.756 118.270 114.554 -0.066 0.000 2.727 354 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 354 T C 0.027 174.734 174.700 0.011 0.000 0.942 354 T CA -0.298 61.769 62.100 -0.055 0.000 0.997 354 T CB 0.977 69.806 68.868 -0.064 0.000 0.917 354 T HN 0.701 nan 8.240 nan 0.000 0.487 355 V N 2.720 122.676 119.914 0.070 0.000 3.503 355 V HA 0.639 4.759 4.120 -0.000 0.000 0.294 355 V C 0.167 176.328 176.094 0.112 0.000 1.102 355 V CA -1.311 61.064 62.300 0.125 0.000 0.979 355 V CB 0.548 32.514 31.823 0.239 0.000 1.240 355 V HN 0.931 nan 8.190 nan 0.000 0.444 356 N N -1.031 117.734 118.700 0.110 0.000 2.466 356 N HA 0.713 5.452 4.740 -0.000 0.000 0.294 356 N C -1.447 174.107 175.510 0.074 0.000 1.129 356 N CA -0.617 52.480 53.050 0.080 0.000 0.931 356 N CB 1.986 40.508 38.487 0.057 0.000 1.193 356 N HN 0.584 nan 8.380 nan 0.000 0.500 357 V N 1.624 121.567 119.914 0.049 0.000 2.638 357 V HA 0.410 4.529 4.120 -0.000 0.000 0.306 357 V C -0.619 175.467 176.094 -0.014 0.000 1.052 357 V CA -0.633 61.671 62.300 0.007 0.000 0.885 357 V CB 1.426 33.254 31.823 0.009 0.000 0.999 357 V HN 0.757 nan 8.190 nan 0.000 0.424 358 Q N 4.181 123.952 119.800 -0.048 0.000 2.575 358 Q HA 0.684 5.024 4.340 -0.000 0.000 0.290 358 Q C -1.902 174.049 176.000 -0.081 0.000 0.963 358 Q CA -1.036 54.738 55.803 -0.049 0.000 0.783 358 Q CB 2.551 31.274 28.738 -0.024 0.000 1.467 358 Q HN 0.524 nan 8.270 nan 0.000 0.402 359 L N 1.254 122.436 121.223 -0.069 0.000 2.371 359 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 359 L C -0.236 176.599 176.870 -0.059 0.000 1.124 359 L CA -0.119 54.675 54.840 -0.077 0.000 0.816 359 L CB 1.233 43.256 42.059 -0.060 0.000 1.129 359 L HN 0.693 nan 8.230 nan 0.000 0.448 360 Q N 2.805 122.567 119.800 -0.062 0.000 2.289 360 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 360 Q C -1.015 174.961 176.000 -0.041 0.000 1.038 360 Q CA -0.882 54.894 55.803 -0.045 0.000 0.812 360 Q CB 2.109 30.821 28.738 -0.043 0.000 1.300 360 Q HN 0.487 nan 8.270 nan 0.000 0.427 361 R N 3.358 123.840 120.500 -0.030 0.000 2.390 361 R HA 0.177 4.517 4.340 -0.000 0.000 0.291 361 R C 0.712 176.998 176.300 -0.023 0.000 1.070 361 R CA -0.283 55.802 56.100 -0.025 0.000 1.014 361 R CB 0.554 30.842 30.300 -0.019 0.000 1.007 361 R HN 0.705 nan 8.270 nan 0.000 0.466 362 L N 2.830 124.040 121.223 -0.022 0.000 2.072 362 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 362 L C 2.329 179.191 176.870 -0.014 0.000 1.079 362 L CA 2.096 56.925 54.840 -0.018 0.000 0.752 362 L CB -1.776 40.273 42.059 -0.017 0.000 0.906 362 L HN 0.895 nan 8.230 nan 0.000 0.436 363 T N -0.677 113.870 114.554 -0.012 0.000 2.595 363 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 363 T C 1.302 175.996 174.700 -0.009 0.000 1.058 363 T CA 1.591 63.685 62.100 -0.010 0.000 1.166 363 T CB -0.533 68.329 68.868 -0.009 0.000 0.863 363 T HN 0.396 nan 8.240 nan 0.000 0.415 364 D N 0.638 121.032 120.400 -0.010 0.000 2.360 364 D HA 0.242 4.882 4.640 -0.000 0.000 0.210 364 D C 1.581 177.876 176.300 -0.009 0.000 1.047 364 D CA 0.494 54.488 54.000 -0.009 0.000 0.854 364 D CB -0.812 39.984 40.800 -0.008 0.000 0.936 364 D HN 0.772 nan 8.370 nan 0.000 0.514 365 G N 0.806 109.598 108.800 -0.012 0.000 2.198 365 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.260 365 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.260 365 G C -0.111 174.782 174.900 -0.013 0.000 1.025 365 G CA 0.400 45.492 45.100 -0.013 0.000 0.769 365 G HN 0.572 nan 8.290 nan 0.000 0.507 366 E N -0.469 119.723 120.200 -0.013 0.000 2.289 366 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 366 E C 0.620 177.210 176.600 -0.016 0.000 1.032 366 E CA -0.396 55.997 56.400 -0.013 0.000 0.854 366 E CB 0.370 30.063 29.700 -0.012 0.000 1.046 366 E HN 0.297 nan 8.360 nan 0.000 0.409 367 C N 3.118 122.409 119.300 -0.015 0.000 2.401 367 C HA 0.659 5.119 4.460 -0.000 0.000 0.356 367 C C 0.294 175.274 174.990 -0.017 0.000 1.192 367 C CA -0.553 58.454 59.018 -0.018 0.000 2.028 367 C CB 1.028 28.760 27.740 -0.014 0.000 2.344 367 C HN 0.927 nan 8.230 nan 0.000 0.525 368 S N 0.869 116.557 115.700 -0.020 0.000 2.738 368 S HA 0.456 4.926 4.470 -0.000 0.000 0.284 368 S C -0.439 174.154 174.600 -0.012 0.000 1.146 368 S CA -0.396 57.793 58.200 -0.018 0.000 0.997 368 S CB 0.427 63.613 63.200 -0.023 0.000 1.081 368 S HN 0.716 nan 8.310 nan 0.000 0.553 369 E N 2.084 122.278 120.200 -0.010 0.000 2.422 369 E HA 0.274 4.624 4.350 -0.000 0.000 0.260 369 E C -2.129 174.470 176.600 -0.002 0.000 1.108 369 E CA -1.346 55.051 56.400 -0.005 0.000 0.943 369 E CB 0.094 29.791 29.700 -0.004 0.000 0.961 369 E HN 0.519 nan 8.360 nan 0.000 0.443 370 P HA 0.315 nan 4.420 nan 0.000 0.290 370 P C -0.825 176.485 177.300 0.018 0.000 1.275 370 P CA -0.589 62.518 63.100 0.011 0.000 0.841 370 P CB 1.022 32.733 31.700 0.018 0.000 1.042 371 L N 4.475 125.714 121.223 0.027 0.000 2.346 371 L HA 0.582 4.922 4.340 -0.000 0.000 0.274 371 L C -2.197 174.710 176.870 0.061 0.000 1.007 371 L CA -2.193 52.671 54.840 0.039 0.000 0.818 371 L CB 1.825 43.910 42.059 0.044 0.000 1.284 371 L HN 0.293 nan 8.230 nan 0.000 0.424 372 P HA 0.305 nan 4.420 nan 0.000 0.281 372 P C -1.446 175.923 177.300 0.116 0.000 1.249 372 P CA -0.311 62.828 63.100 0.065 0.000 0.810 372 P CB 1.224 32.936 31.700 0.021 0.000 1.008 373 F N 1.237 121.148 119.950 -0.066 0.000 2.588 373 F HA 0.371 4.898 4.527 -0.001 0.000 0.318 373 F C -0.951 174.745 175.800 -0.173 0.000 1.155 373 F CA -0.260 57.667 58.000 -0.122 0.000 0.967 373 F CB 1.849 40.757 39.000 -0.154 0.000 1.236 373 F HN 0.312 nan 8.300 nan 0.000 0.455 374 T N 4.453 118.538 114.554 -0.781 0.000 2.771 374 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 374 T C -0.967 173.361 174.700 -0.620 0.000 0.982 374 T CA -0.170 61.623 62.100 -0.510 0.000 0.978 374 T CB 0.344 69.036 68.868 -0.293 0.000 0.930 374 T HN 0.504 nan 8.240 nan 0.000 0.447 375 Y N 3.650 123.778 120.300 -0.285 0.000 2.359 375 Y HA 0.456 5.005 4.550 -0.001 0.000 0.330 375 Y C 0.217 176.025 175.900 -0.154 0.000 1.143 375 Y CA -0.902 57.102 58.100 -0.159 0.000 1.318 375 Y CB 0.762 39.124 38.460 -0.163 0.000 1.234 375 Y HN 0.401 nan 8.280 nan 0.000 0.522 376 L N 5.517 126.793 121.223 0.088 0.000 2.331 376 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 376 L C -2.008 174.902 176.870 0.066 0.000 1.022 376 L CA -2.889 51.971 54.840 0.032 0.000 0.812 376 L CB 0.559 42.617 42.059 -0.003 0.000 1.257 376 L HN 0.493 nan 8.230 nan 0.000 0.435 377 P HA 0.286 nan 4.420 nan 0.000 0.271 377 P C -0.184 177.142 177.300 0.045 0.000 1.233 377 P CA -0.580 62.547 63.100 0.045 0.000 0.789 377 P CB 0.570 32.287 31.700 0.029 0.000 0.951 378 R N 0.000 120.526 120.500 0.044 0.000 2.786 378 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 378 R CA 0.000 56.123 56.100 0.039 0.000 0.921 378 R CB 0.000 30.321 30.300 0.035 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535