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 1eeu_1_B DATA FIRST_RESID 301 DATA SEQUENCE DIVLTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcDQ YYSHPYSFGQ DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 D HA 0.000 nan 4.640 nan 0.000 0.175 301 D C 0.000 176.341 176.300 0.068 0.000 2.045 301 D CA 0.000 54.039 54.000 0.065 0.000 0.868 301 D CB 0.000 40.835 40.800 0.059 0.000 0.688 302 I N 1.171 121.791 120.570 0.083 0.000 2.416 302 I HA 0.289 4.456 4.170 -0.004 0.000 0.288 302 I C 0.015 176.171 176.117 0.065 0.000 1.051 302 I CA -0.576 60.768 61.300 0.074 0.000 1.375 302 I CB 1.007 39.057 38.000 0.084 0.000 1.407 302 I HN -0.010 nan 8.210 nan 0.000 0.516 303 V N 7.683 127.631 119.914 0.055 0.000 2.513 303 V HA 0.429 4.546 4.120 -0.004 0.000 0.299 303 V C 0.047 176.171 176.094 0.050 0.000 1.035 303 V CA -0.647 61.687 62.300 0.056 0.000 0.889 303 V CB 1.882 33.738 31.823 0.054 0.000 0.988 303 V HN 0.465 nan 8.190 nan 0.000 0.440 304 L N 3.909 125.162 121.223 0.050 0.000 2.307 304 L HA 0.646 4.984 4.340 -0.004 0.000 0.284 304 L C -0.106 176.805 176.870 0.068 0.000 1.023 304 L CA -0.217 54.648 54.840 0.041 0.000 0.810 304 L CB 1.943 43.998 42.059 -0.007 0.000 1.231 304 L HN 0.581 nan 8.230 nan 0.000 0.423 305 T N 2.286 116.886 114.554 0.077 0.000 2.809 305 T HA 0.385 4.732 4.350 -0.004 0.000 0.284 305 T C -0.424 174.342 174.700 0.112 0.000 0.992 305 T CA -0.661 61.493 62.100 0.091 0.000 0.957 305 T CB 1.660 70.575 68.868 0.078 0.000 0.942 305 T HN 0.479 nan 8.240 nan 0.000 0.439 306 Q N 1.356 121.236 119.800 0.132 0.000 2.205 306 Q HA 0.749 5.087 4.340 -0.004 0.000 0.249 306 Q C -0.403 175.681 176.000 0.140 0.000 0.948 306 Q CA -0.849 55.055 55.803 0.168 0.000 0.895 306 Q CB 1.803 30.667 28.738 0.210 0.000 1.249 306 Q HN 0.565 nan 8.270 nan 0.000 0.458 307 S N 1.209 116.997 115.700 0.147 0.000 2.572 307 S HA 0.540 5.008 4.470 -0.004 0.000 0.274 307 S C -2.657 172.003 174.600 0.099 0.000 1.150 307 S CA -1.329 56.935 58.200 0.106 0.000 0.944 307 S CB 1.417 64.668 63.200 0.085 0.000 1.071 307 S HN 0.397 nan 8.310 nan 0.000 0.479 308 P HA 0.362 nan 4.420 nan 0.000 0.279 308 P C -0.143 177.203 177.300 0.076 0.000 1.282 308 P CA -0.193 62.946 63.100 0.064 0.000 0.788 308 P CB 0.786 32.513 31.700 0.045 0.000 1.139 309 D N -1.319 119.120 120.400 0.065 0.000 2.213 309 D HA -0.001 4.637 4.640 -0.004 0.000 0.205 309 D C 0.625 176.960 176.300 0.059 0.000 0.961 309 D CA 1.309 55.348 54.000 0.066 0.000 0.853 309 D CB 0.391 41.225 40.800 0.057 0.000 0.967 309 D HN 0.457 nan 8.370 nan 0.000 0.496 310 S N -0.054 115.677 115.700 0.051 0.000 2.570 310 S HA 0.650 5.118 4.470 -0.004 0.000 0.270 310 S C -0.926 173.697 174.600 0.040 0.000 1.149 310 S CA -1.041 57.187 58.200 0.047 0.000 0.837 310 S CB 2.096 65.319 63.200 0.039 0.000 1.124 310 S HN 0.177 nan 8.310 nan 0.000 0.465 311 L N -1.282 119.964 121.223 0.038 0.000 2.582 311 L HA 1.016 5.354 4.340 -0.004 0.000 0.257 311 L C -1.196 175.688 176.870 0.023 0.000 0.974 311 L CA -1.302 53.553 54.840 0.025 0.000 0.851 311 L CB 1.400 43.468 42.059 0.015 0.000 1.424 311 L HN 1.063 nan 8.230 nan 0.000 0.412 312 A N 2.085 124.913 122.820 0.013 0.000 2.318 312 A HA 0.879 5.196 4.320 -0.004 0.000 0.317 312 A C -0.877 176.707 177.584 0.000 0.000 1.159 312 A CA -0.592 51.451 52.037 0.011 0.000 0.799 312 A CB 1.740 20.747 19.000 0.011 0.000 1.194 312 A HN 0.571 nan 8.150 nan 0.000 0.479 313 V N 1.454 121.366 119.914 -0.004 0.000 2.914 313 V HA 0.514 4.631 4.120 -0.004 0.000 0.314 313 V C 0.367 176.452 176.094 -0.015 0.000 1.084 313 V CA -0.635 61.655 62.300 -0.017 0.000 0.963 313 V CB 2.345 34.148 31.823 -0.033 0.000 1.025 313 V HN 0.918 nan 8.190 nan 0.000 0.432 314 S N 2.946 118.634 115.700 -0.020 0.000 2.584 314 S HA 0.561 5.028 4.470 -0.004 0.000 0.273 314 S C -0.129 174.456 174.600 -0.024 0.000 1.311 314 S CA -0.525 57.664 58.200 -0.018 0.000 1.034 314 S CB 0.718 63.907 63.200 -0.018 0.000 0.939 314 S HN 0.496 nan 8.310 nan 0.000 0.513 315 L N 2.209 123.421 121.223 -0.019 0.000 2.525 315 L HA 0.210 4.548 4.340 -0.004 0.000 0.278 315 L C 1.594 178.446 176.870 -0.031 0.000 1.218 315 L CA 0.650 55.476 54.840 -0.023 0.000 0.878 315 L CB -0.390 41.661 42.059 -0.014 0.000 1.127 315 L HN 1.088 nan 8.230 nan 0.000 0.492 316 G N 1.367 110.141 108.800 -0.042 0.000 2.225 316 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.254 316 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.254 316 G C 0.348 175.214 174.900 -0.057 0.000 0.988 316 G CA -0.181 44.890 45.100 -0.048 0.000 0.625 316 G HN 0.556 nan 8.290 nan 0.000 0.527 317 E N -0.077 120.088 120.200 -0.058 0.000 2.330 317 E HA 0.539 4.887 4.350 -0.004 0.000 0.256 317 E C 0.527 177.075 176.600 -0.087 0.000 1.146 317 E CA -0.831 55.531 56.400 -0.063 0.000 0.945 317 E CB 0.617 30.287 29.700 -0.050 0.000 1.182 317 E HN 0.391 nan 8.360 nan 0.000 0.480 318 R N -0.061 120.387 120.500 -0.087 0.000 2.312 318 R HA 0.540 4.877 4.340 -0.004 0.000 0.311 318 R C -1.050 175.181 176.300 -0.115 0.000 1.004 318 R CA -0.320 55.712 56.100 -0.112 0.000 0.902 318 R CB 0.911 31.151 30.300 -0.099 0.000 1.073 318 R HN 0.472 nan 8.270 nan 0.000 0.457 319 A N 3.055 125.783 122.820 -0.153 0.000 2.317 319 A HA 0.523 4.841 4.320 -0.004 0.000 0.327 319 A C -0.834 176.642 177.584 -0.180 0.000 1.178 319 A CA -0.472 51.473 52.037 -0.154 0.000 0.817 319 A CB 1.686 20.577 19.000 -0.181 0.000 1.189 319 A HN 0.684 nan 8.150 nan 0.000 0.489 320 T N 2.660 117.129 114.554 -0.141 0.000 2.848 320 T HA 0.607 4.954 4.350 -0.004 0.000 0.285 320 T C -0.608 174.021 174.700 -0.118 0.000 0.995 320 T CA -0.001 62.014 62.100 -0.142 0.000 0.970 320 T CB 0.641 69.454 68.868 -0.091 0.000 0.976 320 T HN 0.466 nan 8.240 nan 0.000 0.441 321 I N 3.546 124.020 120.570 -0.159 0.000 2.466 321 I HA 0.408 4.575 4.170 -0.004 0.000 0.289 321 I C -0.472 175.677 176.117 0.054 0.000 1.026 321 I CA -1.003 60.262 61.300 -0.058 0.000 1.078 321 I CB 1.893 39.836 38.000 -0.096 0.000 1.249 321 I HN 0.459 nan 8.210 nan 0.000 0.429 322 N N 4.295 123.105 118.700 0.184 0.000 2.430 322 N HA 0.503 5.240 4.740 -0.004 0.000 0.298 322 N C -1.325 174.422 175.510 0.394 0.000 1.130 322 N CA -0.379 52.837 53.050 0.277 0.000 0.894 322 N CB 2.658 41.238 38.487 0.155 0.000 1.209 322 N HN 0.514 nan 8.380 nan 0.000 0.503 323 c N 1.233 120.086 118.600 0.421 0.000 2.481 323 c HA 0.438 5.005 4.570 -0.004 0.000 0.324 323 c C -0.576 173.666 174.090 0.253 0.000 1.170 323 c CA -0.788 55.712 56.329 0.285 0.000 1.361 323 c CB 0.241 42.818 42.510 0.112 0.000 1.977 323 c HN 0.742 nan 8.230 nan 0.000 0.459 324 K N 4.029 124.529 120.400 0.166 0.000 2.292 324 K HA 0.677 4.994 4.320 -0.004 0.000 0.257 324 K C -0.266 176.404 176.600 0.117 0.000 0.940 324 K CA -0.009 56.360 56.287 0.136 0.000 0.811 324 K CB 1.466 34.019 32.500 0.089 0.000 1.120 324 K HN 0.864 nan 8.250 nan 0.000 0.428 325 S N 1.578 117.356 115.700 0.131 0.000 2.509 325 S HA 0.105 4.572 4.470 -0.004 0.000 0.297 325 S C 0.889 175.524 174.600 0.060 0.000 1.118 325 S CA -0.533 57.719 58.200 0.088 0.000 1.074 325 S CB 1.589 64.849 63.200 0.100 0.000 1.038 325 S HN 0.681 nan 8.310 nan 0.000 0.498 326 S N 2.210 117.938 115.700 0.047 0.000 2.537 326 S HA -0.006 4.461 4.470 -0.004 0.000 0.240 326 S C 0.983 175.601 174.600 0.030 0.000 0.981 326 S CA 0.599 58.822 58.200 0.039 0.000 0.948 326 S CB -0.862 62.362 63.200 0.041 0.000 0.759 326 S HN 1.258 nan 8.310 nan 0.000 0.531 327 S N 0.588 116.326 115.700 0.063 0.000 1.613 327 S HA -0.156 4.311 4.470 -0.004 0.000 0.248 327 S C 0.629 175.251 174.600 0.036 0.000 0.964 327 S CA 0.845 59.072 58.200 0.045 0.000 1.207 327 S CB -1.637 61.590 63.200 0.046 0.000 1.440 327 S HN 0.899 nan 8.310 nan 0.000 0.529 328 N N -0.043 118.685 118.700 0.046 0.000 2.118 328 N HA 0.397 5.134 4.740 -0.004 0.000 0.226 328 N C 0.207 175.699 175.510 -0.029 0.000 1.305 328 N CA 0.725 53.779 53.050 0.007 0.000 0.890 328 N CB 0.484 38.978 38.487 0.011 0.000 1.118 328 N HN 0.218 nan 8.380 nan 0.000 0.511 329 S N -0.951 114.750 115.700 0.002 0.000 3.382 329 S HA -0.203 4.264 4.470 -0.004 0.000 0.293 329 S C -0.352 174.219 174.600 -0.050 0.000 1.262 329 S CA 0.765 58.955 58.200 -0.018 0.000 0.969 329 S CB -1.665 61.511 63.200 -0.040 0.000 1.136 329 S HN 0.592 nan 8.310 nan 0.000 0.635 330 K N 1.516 121.889 120.400 -0.046 0.000 2.138 330 K HA 0.386 4.704 4.320 -0.004 0.000 0.263 330 K C -0.264 176.392 176.600 0.093 0.000 0.965 330 K CA -0.703 55.489 56.287 -0.157 0.000 0.868 330 K CB 0.598 32.728 32.500 -0.617 0.000 1.083 330 K HN 0.106 nan 8.250 nan 0.000 0.443 331 N N 2.504 121.266 118.700 0.103 0.000 2.426 331 N HA 0.117 4.854 4.740 -0.004 0.000 0.257 331 N C -0.998 174.583 175.510 0.118 0.000 1.002 331 N CA -0.262 52.896 53.050 0.180 0.000 0.942 331 N CB 0.716 39.351 38.487 0.248 0.000 1.112 331 N HN 0.415 nan 8.380 nan 0.000 0.499 332 Y N 2.400 122.613 120.300 -0.144 0.000 2.735 332 Y HA 0.223 4.771 4.550 -0.004 0.000 0.354 332 Y C 0.225 175.528 175.900 -0.995 0.000 1.288 332 Y CA -0.186 57.486 58.100 -0.714 0.000 1.836 332 Y CB 0.066 38.125 38.460 -0.669 0.000 1.920 332 Y HN 0.274 nan 8.280 nan 0.000 0.438 333 L N 1.551 122.450 121.223 -0.540 0.000 2.410 333 L HA 0.894 5.232 4.340 -0.004 0.000 0.270 333 L C -1.008 175.734 176.870 -0.214 0.000 0.983 333 L CA -0.564 53.967 54.840 -0.515 0.000 0.822 333 L CB 1.652 43.106 42.059 -1.008 0.000 1.285 333 L HN 0.307 nan 8.230 nan 0.000 0.409 334 A N 3.934 126.633 122.820 -0.202 0.000 2.469 334 A HA 0.833 5.150 4.320 -0.004 0.000 0.299 334 A C -2.214 175.181 177.584 -0.315 0.000 1.098 334 A CA -0.519 51.434 52.037 -0.139 0.000 0.737 334 A CB 1.277 20.225 19.000 -0.086 0.000 1.312 334 A HN 0.723 nan 8.150 nan 0.000 0.414 335 W N -0.315 120.927 121.300 -0.098 0.000 2.702 335 W HA 0.679 5.337 4.660 -0.004 0.000 0.331 335 W C -1.191 175.283 176.519 -0.074 0.000 1.049 335 W CA 0.053 57.406 57.345 0.014 0.000 1.230 335 W CB 1.662 31.157 29.460 0.057 0.000 1.408 335 W HN 0.625 nan 8.180 nan 0.000 0.492 336 Y N 1.140 121.676 120.300 0.393 0.000 2.536 336 Y HA 0.392 4.940 4.550 -0.004 0.000 0.347 336 Y C -0.096 175.984 175.900 0.300 0.000 1.000 336 Y CA -1.240 57.044 58.100 0.307 0.000 1.051 336 Y CB 2.375 41.043 38.460 0.347 0.000 1.259 336 Y HN 0.287 nan 8.280 nan 0.000 0.468 337 Q N 2.491 122.454 119.800 0.271 0.000 2.337 337 Q HA 0.463 4.800 4.340 -0.004 0.000 0.266 337 Q C -1.686 174.310 176.000 -0.006 0.000 1.023 337 Q CA -0.848 54.900 55.803 -0.091 0.000 0.829 337 Q CB 2.142 30.790 28.738 -0.149 0.000 1.306 337 Q HN 0.805 nan 8.270 nan 0.000 0.449 338 Q N 3.129 122.859 119.800 -0.116 0.000 2.271 338 Q HA 0.398 4.735 4.340 -0.004 0.000 0.268 338 Q C -1.708 174.257 176.000 -0.059 0.000 1.021 338 Q CA -0.551 55.252 55.803 -0.001 0.000 0.802 338 Q CB 1.805 30.636 28.738 0.154 0.000 1.282 338 Q HN 0.547 nan 8.270 nan 0.000 0.431 339 K N 3.369 123.753 120.400 -0.027 0.000 2.166 339 K HA 0.554 4.871 4.320 -0.004 0.000 0.245 339 K C -2.579 174.019 176.600 -0.003 0.000 0.967 339 K CA -2.111 54.163 56.287 -0.022 0.000 0.863 339 K CB 1.347 33.840 32.500 -0.012 0.000 1.107 339 K HN 0.409 nan 8.250 nan 0.000 0.436 340 P HA -0.069 nan 4.420 nan 0.000 0.262 340 P C 0.468 177.769 177.300 0.002 0.000 1.182 340 P CA 1.008 64.110 63.100 0.003 0.000 0.761 340 P CB 0.326 32.028 31.700 0.004 0.000 0.795 341 G N 1.671 110.471 108.800 0.000 0.000 2.168 341 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.263 341 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.263 341 G C -0.017 174.881 174.900 -0.003 0.000 0.977 341 G CA -0.076 45.023 45.100 -0.003 0.000 0.659 341 G HN 0.593 nan 8.290 nan 0.000 0.533 342 Q N 0.080 119.879 119.800 -0.001 0.000 2.399 342 Q HA 0.585 4.922 4.340 -0.004 0.000 0.276 342 Q C -2.473 173.526 176.000 -0.001 0.000 1.098 342 Q CA -2.013 53.790 55.803 0.000 0.000 0.827 342 Q CB 2.848 31.589 28.738 0.005 0.000 1.386 342 Q HN 0.256 nan 8.270 nan 0.000 0.443 343 P HA 0.291 nan 4.420 nan 0.000 0.276 343 P C -2.629 174.685 177.300 0.024 0.000 1.261 343 P CA -1.570 61.525 63.100 -0.009 0.000 0.800 343 P CB -0.062 31.631 31.700 -0.012 0.000 1.066 344 P HA 0.267 nan 4.420 nan 0.000 0.272 344 P C -0.407 177.032 177.300 0.232 0.000 1.223 344 P CA 0.386 63.561 63.100 0.124 0.000 0.784 344 P CB -0.051 31.628 31.700 -0.035 0.000 0.923 345 K N 2.146 122.735 120.400 0.315 0.000 2.463 345 K HA 0.408 4.725 4.320 -0.004 0.000 0.255 345 K C -0.887 175.791 176.600 0.131 0.000 0.942 345 K CA -0.893 55.514 56.287 0.200 0.000 0.814 345 K CB 0.843 33.379 32.500 0.059 0.000 1.122 345 K HN 0.527 nan 8.250 nan 0.000 0.425 346 L N 3.271 124.446 121.223 -0.080 0.000 2.462 346 L HA 0.276 4.613 4.340 -0.004 0.000 0.272 346 L C 0.753 177.463 176.870 -0.267 0.000 1.166 346 L CA 0.045 54.569 54.840 -0.527 0.000 0.880 346 L CB 0.135 41.917 42.059 -0.461 0.000 1.142 346 L HN 0.845 nan 8.230 nan 0.000 0.473 347 L N 5.296 126.374 121.223 -0.242 0.000 2.433 347 L HA 0.308 4.645 4.340 -0.004 0.000 0.200 347 L C -0.023 176.828 176.870 -0.031 0.000 1.059 347 L CA 0.064 54.820 54.840 -0.140 0.000 0.835 347 L CB 0.098 42.077 42.059 -0.134 0.000 1.076 347 L HN 0.441 nan 8.230 nan 0.000 0.481 348 I N -0.598 119.992 120.570 0.032 0.000 2.686 348 I HA 0.326 4.493 4.170 -0.004 0.000 0.295 348 I C -1.164 175.014 176.117 0.103 0.000 1.114 348 I CA -0.671 60.680 61.300 0.085 0.000 1.038 348 I CB 1.881 40.001 38.000 0.199 0.000 1.238 348 I HN 0.011 nan 8.210 nan 0.000 0.420 349 Y N 0.263 120.530 120.300 -0.055 0.000 2.609 349 Y HA 0.608 5.155 4.550 -0.004 0.000 0.342 349 Y C -0.416 175.498 175.900 0.024 0.000 1.058 349 Y CA -2.057 55.952 58.100 -0.152 0.000 1.055 349 Y CB 0.696 38.907 38.460 -0.414 0.000 1.292 349 Y HN 0.720 nan 8.280 nan 0.000 0.476 350 W N 1.305 122.678 121.300 0.122 0.000 4.551 350 W HA -0.205 4.452 4.660 -0.004 0.000 0.343 350 W C 1.240 177.723 176.519 -0.060 0.000 1.269 350 W CA 1.096 58.409 57.345 -0.054 0.000 0.799 350 W CB -1.492 27.907 29.460 -0.100 0.000 2.352 350 W HN 1.366 nan 8.180 nan 0.000 1.462 351 A N -2.179 120.740 122.820 0.164 0.000 3.275 351 A HA -0.465 3.853 4.320 -0.004 0.000 0.241 351 A C 1.490 179.209 177.584 0.226 0.000 0.607 351 A CA 3.005 55.160 52.037 0.197 0.000 1.181 351 A CB -2.068 17.111 19.000 0.298 0.000 1.304 351 A HN 1.351 nan 8.150 nan 0.000 0.682 352 S N -2.553 113.226 115.700 0.132 0.000 2.787 352 S HA 0.412 4.879 4.470 -0.004 0.000 0.255 352 S C 0.262 174.846 174.600 -0.026 0.000 1.051 352 S CA 0.896 59.138 58.200 0.070 0.000 1.124 352 S CB 0.133 63.374 63.200 0.069 0.000 1.104 352 S HN 0.864 nan 8.310 nan 0.000 0.623 353 T N 3.578 118.046 114.554 -0.143 0.000 2.729 353 T HA 0.367 4.714 4.350 -0.004 0.000 0.296 353 T C -0.166 174.325 174.700 -0.348 0.000 0.928 353 T CA -0.326 61.584 62.100 -0.317 0.000 1.045 353 T CB 0.795 69.295 68.868 -0.614 0.000 0.902 353 T HN 0.403 nan 8.240 nan 0.000 0.500 354 R N 2.745 123.161 120.500 -0.140 0.000 2.389 354 R HA 0.196 4.533 4.340 -0.004 0.000 0.295 354 R C 0.308 176.620 176.300 0.020 0.000 1.075 354 R CA -0.544 55.533 56.100 -0.039 0.000 1.005 354 R CB 0.499 30.809 30.300 0.015 0.000 0.987 354 R HN 0.498 nan 8.270 nan 0.000 0.452 355 E N 2.503 122.763 120.200 0.100 0.000 2.404 355 E HA 0.008 4.355 4.350 -0.004 0.000 0.261 355 E C -0.729 175.926 176.600 0.092 0.000 1.074 355 E CA 0.088 56.599 56.400 0.184 0.000 0.917 355 E CB 0.745 30.506 29.700 0.101 0.000 0.965 355 E HN 0.625 nan 8.360 nan 0.000 0.433 356 S N 2.223 117.976 115.700 0.089 0.000 2.568 356 S HA 0.416 4.883 4.470 -0.004 0.000 0.282 356 S C 1.237 175.856 174.600 0.032 0.000 1.338 356 S CA -0.103 58.130 58.200 0.055 0.000 1.045 356 S CB 0.880 64.109 63.200 0.048 0.000 0.873 356 S HN 1.255 nan 8.310 nan 0.000 0.516 357 G N 0.492 109.311 108.800 0.031 0.000 2.234 357 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.260 357 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.260 357 G C 0.058 174.975 174.900 0.028 0.000 0.987 357 G CA 0.045 45.160 45.100 0.025 0.000 0.625 357 G HN 1.188 nan 8.290 nan 0.000 0.532 358 V N 2.699 122.630 119.914 0.028 0.000 2.498 358 V HA 0.458 4.575 4.120 -0.004 0.000 0.279 358 V C -1.289 174.870 176.094 0.109 0.000 1.048 358 V CA -1.361 60.956 62.300 0.029 0.000 0.967 358 V CB 1.319 33.126 31.823 -0.026 0.000 0.988 358 V HN 0.153 nan 8.190 nan 0.000 0.473 359 P HA 0.027 nan 4.420 nan 0.000 0.267 359 P C 0.480 177.908 177.300 0.212 0.000 1.200 359 P CA -0.069 63.156 63.100 0.209 0.000 0.772 359 P CB 0.422 32.284 31.700 0.270 0.000 0.855 360 D N 3.361 123.822 120.400 0.102 0.000 2.371 360 D HA -0.156 4.481 4.640 -0.004 0.000 0.221 360 D C 1.158 177.466 176.300 0.014 0.000 0.986 360 D CA 0.643 54.679 54.000 0.061 0.000 0.899 360 D CB -0.176 40.640 40.800 0.026 0.000 0.902 360 D HN 0.479 nan 8.370 nan 0.000 0.530 361 R N -0.663 119.813 120.500 -0.039 0.000 2.280 361 R HA 0.056 4.393 4.340 -0.004 0.000 0.207 361 R C -0.021 176.078 176.300 -0.335 0.000 1.043 361 R CA 0.084 56.058 56.100 -0.211 0.000 1.006 361 R CB -0.560 29.554 30.300 -0.310 0.000 0.885 361 R HN 0.002 nan 8.270 nan 0.000 0.467 362 F N 1.109 121.023 119.950 -0.061 0.000 2.410 362 F HA 0.390 4.915 4.527 -0.004 0.000 0.349 362 F C 0.267 176.010 175.800 -0.096 0.000 1.117 362 F CA -0.452 57.493 58.000 -0.093 0.000 1.104 362 F CB 1.903 40.871 39.000 -0.054 0.000 1.122 362 F HN -0.092 nan 8.300 nan 0.000 0.483 363 S N 1.933 117.640 115.700 0.012 0.000 2.546 363 S HA 0.797 5.265 4.470 -0.004 0.000 0.272 363 S C -0.598 173.952 174.600 -0.083 0.000 1.140 363 S CA -0.574 57.611 58.200 -0.024 0.000 0.920 363 S CB 1.363 64.537 63.200 -0.043 0.000 1.083 363 S HN 0.910 nan 8.310 nan 0.000 0.476 364 G N 1.783 110.568 108.800 -0.024 0.000 2.416 364 G HA2 0.688 4.645 3.960 -0.004 0.000 0.329 364 G HA3 0.688 4.645 3.960 -0.004 0.000 0.329 364 G C -0.558 174.399 174.900 0.096 0.000 1.173 364 G CA -0.366 44.746 45.100 0.021 0.000 0.929 364 G HN 1.207 nan 8.290 nan 0.000 0.475 365 S N -0.233 115.557 115.700 0.151 0.000 2.671 365 S HA 0.965 5.432 4.470 -0.004 0.000 0.277 365 S C 0.024 174.746 174.600 0.203 0.000 1.165 365 S CA -0.055 58.226 58.200 0.135 0.000 0.822 365 S CB 1.689 64.917 63.200 0.046 0.000 1.150 365 S HN 2.573 nan 8.310 nan 0.000 0.479 366 G N -0.267 108.578 108.800 0.075 0.000 2.479 366 G HA2 0.414 4.371 3.960 -0.004 0.000 0.686 366 G HA3 0.414 4.371 3.960 -0.004 0.000 0.686 366 G C -0.552 174.232 174.900 -0.192 0.000 1.295 366 G CA -0.085 44.944 45.100 -0.118 0.000 0.922 366 G HN 2.004 nan 8.290 nan 0.000 0.582 367 S N -1.205 114.148 115.700 -0.578 0.000 2.565 367 S HA 0.783 5.251 4.470 -0.004 0.000 0.274 367 S C 1.161 175.487 174.600 -0.456 0.000 1.144 367 S CA 1.240 59.239 58.200 -0.334 0.000 0.849 367 S CB 0.957 64.092 63.200 -0.109 0.000 1.103 367 S HN 3.032 nan 8.310 nan 0.000 0.455 368 G N 2.635 111.375 108.800 -0.100 0.000 3.729 368 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.327 368 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.327 368 G C 0.969 175.869 174.900 -0.001 0.000 1.293 368 G CA 1.696 46.762 45.100 -0.057 0.000 1.011 368 G HN 2.073 nan 8.290 nan 0.000 0.673 369 T N -2.425 112.045 114.554 -0.141 0.000 3.040 369 T HA 0.444 4.792 4.350 -0.004 0.000 0.266 369 T C 0.029 174.671 174.700 -0.097 0.000 1.005 369 T CA 0.973 63.063 62.100 -0.015 0.000 0.906 369 T CB 0.717 69.576 68.868 -0.017 0.000 1.082 369 T HN 0.488 nan 8.240 nan 0.000 0.531 370 D N 0.801 120.920 120.400 -0.470 0.000 2.593 370 D HA 0.530 5.168 4.640 -0.004 0.000 0.251 370 D C -1.446 174.420 176.300 -0.723 0.000 1.140 370 D CA -0.279 53.509 54.000 -0.353 0.000 0.855 370 D CB 1.827 42.511 40.800 -0.192 0.000 1.267 370 D HN 0.199 nan 8.370 nan 0.000 0.532 371 F N 0.091 120.118 119.950 0.128 0.000 2.603 371 F HA 0.486 5.011 4.527 -0.004 0.000 0.317 371 F C 0.414 176.419 175.800 0.341 0.000 1.066 371 F CA -0.560 57.578 58.000 0.230 0.000 0.941 371 F CB 2.423 41.578 39.000 0.258 0.000 1.291 371 F HN -0.078 nan 8.300 nan 0.000 0.472 372 T N 2.624 117.457 114.554 0.464 0.000 2.916 372 T HA 0.523 4.871 4.350 -0.004 0.000 0.298 372 T C -1.754 172.866 174.700 -0.133 0.000 1.031 372 T CA -0.467 61.749 62.100 0.194 0.000 0.993 372 T CB 1.861 70.759 68.868 0.051 0.000 1.045 372 T HN 0.457 nan 8.240 nan 0.000 0.454 373 L N 3.165 124.003 121.223 -0.642 0.000 2.287 373 L HA 0.701 5.038 4.340 -0.004 0.000 0.287 373 L C -0.461 176.107 176.870 -0.504 0.000 1.022 373 L CA 0.204 54.468 54.840 -0.960 0.000 0.814 373 L CB 1.290 42.291 42.059 -1.764 0.000 1.217 373 L HN 0.644 nan 8.230 nan 0.000 0.420 374 T N 6.507 120.857 114.554 -0.341 0.000 2.807 374 T HA 0.606 4.953 4.350 -0.004 0.000 0.279 374 T C -0.221 174.309 174.700 -0.283 0.000 0.993 374 T CA -0.124 61.820 62.100 -0.260 0.000 0.970 374 T CB 0.943 69.705 68.868 -0.176 0.000 0.950 374 T HN 0.426 nan 8.240 nan 0.000 0.441 375 I N 3.391 123.766 120.570 -0.325 0.000 2.382 375 I HA 0.314 4.481 4.170 -0.004 0.000 0.285 375 I C 0.654 176.574 176.117 -0.329 0.000 1.007 375 I CA -0.700 60.333 61.300 -0.445 0.000 1.142 375 I CB 1.360 39.050 38.000 -0.517 0.000 1.289 375 I HN 0.635 nan 8.210 nan 0.000 0.453 376 S N 3.114 118.633 115.700 -0.302 0.000 2.646 376 S HA 0.388 4.856 4.470 -0.004 0.000 0.276 376 S C 0.468 174.946 174.600 -0.204 0.000 1.222 376 S CA -0.521 57.555 58.200 -0.206 0.000 1.014 376 S CB 1.453 64.559 63.200 -0.156 0.000 0.991 376 S HN 0.648 nan 8.310 nan 0.000 0.533 377 S N 0.399 116.013 115.700 -0.142 0.000 3.405 377 S HA -0.157 4.311 4.470 -0.004 0.000 0.373 377 S C -0.027 174.495 174.600 -0.130 0.000 0.939 377 S CA 0.181 58.312 58.200 -0.114 0.000 1.295 377 S CB -1.866 61.276 63.200 -0.096 0.000 0.919 377 S HN 0.960 nan 8.310 nan 0.000 0.535 378 L N 1.731 122.877 121.223 -0.129 0.000 2.578 378 L HA 0.079 4.417 4.340 -0.004 0.000 0.279 378 L C 0.613 177.443 176.870 -0.067 0.000 1.227 378 L CA 1.468 56.238 54.840 -0.116 0.000 0.900 378 L CB 0.380 42.385 42.059 -0.090 0.000 1.144 378 L HN 0.533 nan 8.230 nan 0.000 0.496 379 Q N 3.240 123.012 119.800 -0.046 0.000 2.351 379 Q HA 0.515 4.852 4.340 -0.004 0.000 0.273 379 Q C 0.852 176.866 176.000 0.022 0.000 1.077 379 Q CA -0.276 55.523 55.803 -0.008 0.000 0.843 379 Q CB 1.660 30.401 28.738 0.005 0.000 1.367 379 Q HN 0.812 nan 8.270 nan 0.000 0.449 380 A N 1.308 124.143 122.820 0.025 0.000 1.948 380 A HA -0.249 4.068 4.320 -0.004 0.000 0.220 380 A C 1.598 179.215 177.584 0.056 0.000 1.177 380 A CA 2.154 54.212 52.037 0.035 0.000 0.636 380 A CB -0.569 18.447 19.000 0.027 0.000 0.815 380 A HN 0.863 nan 8.150 nan 0.000 0.449 381 E N -0.606 119.634 120.200 0.067 0.000 2.511 381 E HA -0.093 4.254 4.350 -0.004 0.000 0.196 381 E C 0.026 176.710 176.600 0.139 0.000 1.066 381 E CA 0.748 57.200 56.400 0.087 0.000 0.871 381 E CB -0.173 29.576 29.700 0.083 0.000 0.863 381 E HN 0.458 nan 8.360 nan 0.000 0.520 382 D N 1.042 121.539 120.400 0.161 0.000 2.340 382 D HA 0.025 4.662 4.640 -0.004 0.000 0.220 382 D C 0.116 176.585 176.300 0.283 0.000 1.039 382 D CA 0.120 54.288 54.000 0.279 0.000 0.866 382 D CB 0.453 41.377 40.800 0.207 0.000 0.913 382 D HN 0.037 nan 8.370 nan 0.000 0.523 383 V N 1.300 121.311 119.914 0.163 0.000 2.485 383 V HA 0.411 4.528 4.120 -0.004 0.000 0.287 383 V C 0.606 176.752 176.094 0.087 0.000 1.022 383 V CA 0.300 62.678 62.300 0.130 0.000 1.067 383 V CB 0.217 32.085 31.823 0.076 0.000 0.967 383 V HN 0.282 nan 8.190 nan 0.000 0.479 384 A N 4.837 127.697 122.820 0.066 0.000 2.361 384 A HA 0.690 5.007 4.320 -0.004 0.000 0.297 384 A C -1.334 176.144 177.584 -0.177 0.000 1.036 384 A CA -0.494 51.476 52.037 -0.111 0.000 0.589 384 A CB 0.879 19.713 19.000 -0.276 0.000 1.418 384 A HN 0.466 nan 8.150 nan 0.000 0.539 385 V N 0.643 120.378 119.914 -0.299 0.000 2.472 385 V HA 0.570 4.688 4.120 -0.004 0.000 0.290 385 V C -1.202 174.568 176.094 -0.540 0.000 1.037 385 V CA -0.149 61.967 62.300 -0.307 0.000 0.908 385 V CB 1.032 32.673 31.823 -0.303 0.000 0.985 385 V HN 0.668 nan 8.190 nan 0.000 0.454 386 Y N 3.741 123.949 120.300 -0.153 0.000 2.409 386 Y HA 0.693 5.240 4.550 -0.004 0.000 0.339 386 Y C -0.570 175.320 175.900 -0.015 0.000 1.033 386 Y CA -0.591 57.528 58.100 0.032 0.000 1.094 386 Y CB 1.780 40.338 38.460 0.163 0.000 1.210 386 Y HN 0.520 nan 8.280 nan 0.000 0.456 387 Y N 0.940 121.555 120.300 0.525 0.000 2.512 387 Y HA 0.571 5.119 4.550 -0.004 0.000 0.348 387 Y C -0.139 175.876 175.900 0.192 0.000 0.990 387 Y CA -1.566 56.768 58.100 0.389 0.000 1.033 387 Y CB 1.451 40.184 38.460 0.456 0.000 1.259 387 Y HN 0.736 nan 8.280 nan 0.000 0.461 388 c N -0.327 118.238 118.600 -0.059 0.000 2.358 388 c HA 0.902 5.469 4.570 -0.004 0.000 0.354 388 c C -0.656 173.115 174.090 -0.532 0.000 1.183 388 c CA -0.597 55.294 56.329 -0.731 0.000 2.150 388 c CB 1.265 43.051 42.510 -1.206 0.000 2.361 388 c HN 0.906 nan 8.230 nan 0.000 0.535 389 D N 0.673 120.695 120.400 -0.629 0.000 2.977 389 D HA 0.484 5.121 4.640 -0.004 0.000 0.220 389 D C -1.140 174.944 176.300 -0.360 0.000 1.267 389 D CA -0.021 53.580 54.000 -0.665 0.000 0.884 389 D CB 1.674 41.744 40.800 -1.217 0.000 1.667 389 D HN 0.845 nan 8.370 nan 0.000 0.536 390 Q N 1.491 121.147 119.800 -0.239 0.000 2.312 390 Q HA 0.494 4.832 4.340 -0.004 0.000 0.263 390 Q C -1.204 174.704 176.000 -0.154 0.000 0.995 390 Q CA -0.606 55.077 55.803 -0.201 0.000 0.853 390 Q CB 1.374 30.010 28.738 -0.170 0.000 1.300 390 Q HN 0.560 nan 8.270 nan 0.000 0.448 391 Y N 0.723 120.776 120.300 -0.411 0.000 2.672 391 Y HA 0.357 4.905 4.550 -0.004 0.000 0.272 391 Y C -0.163 175.363 175.900 -0.623 0.000 1.055 391 Y CA -1.244 56.209 58.100 -1.077 0.000 1.151 391 Y CB -0.479 37.386 38.460 -0.992 0.000 1.190 391 Y HN 0.749 nan 8.280 nan 0.000 0.574 392 Y N 2.047 122.075 120.300 -0.454 0.000 2.201 392 Y HA 0.241 4.789 4.550 -0.004 0.000 0.292 392 Y C 0.620 176.393 175.900 -0.212 0.000 1.119 392 Y CA 0.728 58.579 58.100 -0.415 0.000 1.127 392 Y CB 0.268 38.557 38.460 -0.284 0.000 1.019 392 Y HN 0.207 nan 8.280 nan 0.000 0.514 393 S N -0.402 115.294 115.700 -0.006 0.000 2.549 393 S HA 0.390 4.857 4.470 -0.004 0.000 0.280 393 S C -1.477 173.179 174.600 0.094 0.000 1.109 393 S CA -0.971 57.214 58.200 -0.025 0.000 0.905 393 S CB 1.425 64.626 63.200 0.003 0.000 1.081 393 S HN 0.255 nan 8.310 nan 0.000 0.477 394 H N 2.385 121.508 119.070 0.088 0.000 2.652 394 H HA 0.407 4.960 4.556 -0.004 0.000 0.349 394 H C -2.014 173.317 175.328 0.004 0.000 1.099 394 H CA -0.775 55.239 56.048 -0.057 0.000 1.417 394 H CB 0.560 30.204 29.762 -0.198 0.000 1.457 394 H HN 0.563 nan 8.280 nan 0.000 0.568 395 P HA 0.083 nan 4.420 nan 0.000 0.280 395 P C -0.500 176.910 177.300 0.184 0.000 1.244 395 P CA -0.392 62.774 63.100 0.110 0.000 0.784 395 P CB 0.717 32.462 31.700 0.076 0.000 0.913 396 Y N 0.865 121.210 120.300 0.074 0.000 2.511 396 Y HA 0.268 4.816 4.550 -0.003 0.000 0.347 396 Y C 1.455 177.408 175.900 0.088 0.000 1.257 396 Y CA -0.353 57.776 58.100 0.048 0.000 1.469 396 Y CB 0.136 38.637 38.460 0.068 0.000 1.353 396 Y HN 0.455 nan 8.280 nan 0.000 0.617 397 S N 0.885 116.730 115.700 0.242 0.000 2.537 397 S HA 0.700 5.168 4.470 -0.004 0.000 0.270 397 S C -1.383 173.308 174.600 0.153 0.000 1.142 397 S CA -1.033 57.290 58.200 0.204 0.000 0.870 397 S CB 1.350 64.633 63.200 0.137 0.000 1.112 397 S HN 0.227 nan 8.310 nan 0.000 0.466 398 F N 1.368 121.298 119.950 -0.034 0.000 2.403 398 F HA 0.745 5.269 4.527 -0.004 0.000 0.326 398 F C 1.368 177.171 175.800 0.004 0.000 1.081 398 F CA 0.260 58.224 58.000 -0.060 0.000 1.041 398 F CB 1.393 40.278 39.000 -0.192 0.000 1.234 398 F HN 1.007 nan 8.300 nan 0.000 0.503 399 G N 0.609 109.541 108.800 0.219 0.000 2.621 399 G HA2 0.201 4.158 3.960 -0.004 0.000 0.271 399 G HA3 0.201 4.158 3.960 -0.004 0.000 0.271 399 G C 0.453 175.549 174.900 0.327 0.000 1.236 399 G CA -0.412 44.812 45.100 0.208 0.000 0.958 399 G HN 0.647 nan 8.290 nan 0.000 0.512 400 Q N -0.319 119.635 119.800 0.256 0.000 2.436 400 Q HA 0.214 4.552 4.340 -0.004 0.000 0.209 400 Q C 0.825 177.024 176.000 0.333 0.000 0.965 400 Q CA 1.069 57.026 55.803 0.257 0.000 0.910 400 Q CB -0.268 28.565 28.738 0.159 0.000 0.980 400 Q HN 1.813 nan 8.270 nan 0.000 0.491 401 G N 0.120 109.102 108.800 0.303 0.000 2.712 401 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.686 401 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.686 401 G C -0.954 173.944 174.900 -0.003 0.000 1.181 401 G CA -0.277 44.794 45.100 -0.048 0.000 0.762 401 G HN 0.176 nan 8.290 nan 0.000 0.641 402 T N 1.966 116.505 114.554 -0.024 0.000 2.840 402 T HA 0.518 4.866 4.350 -0.004 0.000 0.287 402 T C 0.168 174.909 174.700 0.069 0.000 0.991 402 T CA -0.596 61.550 62.100 0.075 0.000 0.964 402 T CB 1.598 70.562 68.868 0.161 0.000 0.954 402 T HN 0.699 nan 8.240 nan 0.000 0.438 403 K N 3.549 123.981 120.400 0.053 0.000 2.262 403 K HA 0.480 4.798 4.320 -0.004 0.000 0.282 403 K C -0.871 175.786 176.600 0.095 0.000 1.066 403 K CA -0.753 55.567 56.287 0.055 0.000 0.901 403 K CB 0.440 32.957 32.500 0.029 0.000 1.089 403 K HN 0.319 nan 8.250 nan 0.000 0.476 404 L N 3.589 124.902 121.223 0.150 0.000 2.296 404 L HA 0.478 4.816 4.340 -0.004 0.000 0.286 404 L C -0.485 176.449 176.870 0.107 0.000 1.023 404 L CA 0.448 55.376 54.840 0.147 0.000 0.812 404 L CB 0.998 43.204 42.059 0.245 0.000 1.223 404 L HN 0.821 nan 8.230 nan 0.000 0.421 405 E N 4.708 124.948 120.200 0.067 0.000 2.359 405 E HA 0.674 5.021 4.350 -0.004 0.000 0.266 405 E C -1.079 175.542 176.600 0.036 0.000 0.920 405 E CA -0.819 55.611 56.400 0.050 0.000 0.788 405 E CB 1.619 31.341 29.700 0.036 0.000 1.279 405 E HN 0.579 nan 8.360 nan 0.000 0.438 406 I N 2.052 122.639 120.570 0.029 0.000 2.365 406 I HA 0.303 4.470 4.170 -0.004 0.000 0.291 406 I C 0.739 176.863 176.117 0.012 0.000 1.004 406 I CA -0.644 60.667 61.300 0.018 0.000 1.311 406 I CB 1.220 39.230 38.000 0.017 0.000 1.401 406 I HN 0.597 nan 8.210 nan 0.000 0.491 407 K N 0.000 120.404 120.400 0.006 0.000 2.780 407 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 407 K CA 0.000 56.289 56.287 0.004 0.000 0.838 407 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 407 K HN 0.000 nan 8.250 nan 0.000 0.543