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 4lve_1_B DATA FIRST_RESID 301 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNST NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPYSFGQ 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 0.000 176.339 176.300 0.066 0.000 2.045 301 D CA 0.000 54.033 54.000 0.056 0.000 0.868 301 D CB 0.000 40.834 40.800 0.056 0.000 0.688 302 I N 1.586 122.205 120.570 0.082 0.000 2.304 302 I HA 0.280 4.448 4.170 -0.004 0.000 0.291 302 I C -0.107 176.054 176.117 0.073 0.000 1.018 302 I CA -0.673 60.676 61.300 0.081 0.000 1.260 302 I CB 1.433 39.493 38.000 0.099 0.000 1.390 302 I HN -0.041 nan 8.210 nan 0.000 0.475 303 V N 7.353 127.305 119.914 0.063 0.000 2.439 303 V HA 0.383 4.501 4.120 -0.004 0.000 0.282 303 V C 0.317 176.447 176.094 0.059 0.000 1.039 303 V CA -0.476 61.861 62.300 0.062 0.000 0.913 303 V CB 1.461 33.317 31.823 0.055 0.000 0.983 303 V HN 0.577 nan 8.190 nan 0.000 0.460 304 M N 3.807 123.444 119.600 0.062 0.000 2.294 304 M HA 0.484 4.961 4.480 -0.004 0.000 0.335 304 M C -0.321 176.019 176.300 0.067 0.000 1.079 304 M CA -0.203 55.127 55.300 0.051 0.000 0.982 304 M CB 1.426 34.038 32.600 0.020 0.000 1.651 304 M HN 0.546 nan 8.290 nan 0.000 0.437 305 T N 3.380 117.975 114.554 0.068 0.000 2.824 305 T HA 0.560 4.908 4.350 -0.004 0.000 0.282 305 T C -0.118 174.636 174.700 0.090 0.000 0.993 305 T CA -0.693 61.454 62.100 0.077 0.000 0.967 305 T CB 2.090 70.999 68.868 0.069 0.000 0.960 305 T HN 0.518 nan 8.240 nan 0.000 0.441 306 Q N 1.064 120.924 119.800 0.099 0.000 2.240 306 Q HA 0.824 5.161 4.340 -0.004 0.000 0.260 306 Q C -0.620 175.447 176.000 0.111 0.000 1.018 306 Q CA -1.047 54.832 55.803 0.127 0.000 0.898 306 Q CB 2.025 30.849 28.738 0.143 0.000 1.301 306 Q HN 0.577 nan 8.270 nan 0.000 0.469 307 S N 0.669 116.443 115.700 0.124 0.000 2.582 307 S HA 0.404 4.871 4.470 -0.004 0.000 0.287 307 S C -2.752 171.898 174.600 0.084 0.000 1.146 307 S CA -0.967 57.286 58.200 0.089 0.000 0.941 307 S CB 1.399 64.644 63.200 0.074 0.000 1.115 307 S HN 0.439 nan 8.310 nan 0.000 0.458 308 P HA 0.401 nan 4.420 nan 0.000 0.302 308 P C -0.193 177.141 177.300 0.055 0.000 1.307 308 P CA -0.118 63.012 63.100 0.050 0.000 0.754 308 P CB 0.806 32.526 31.700 0.034 0.000 1.298 309 D N -1.556 118.870 120.400 0.044 0.000 2.323 309 D HA 0.030 4.667 4.640 -0.004 0.000 0.209 309 D C 0.541 176.863 176.300 0.035 0.000 0.973 309 D CA 1.056 55.080 54.000 0.040 0.000 0.874 309 D CB 0.396 41.218 40.800 0.036 0.000 0.930 309 D HN 0.444 nan 8.370 nan 0.000 0.521 310 S N -0.221 115.501 115.700 0.036 0.000 2.578 310 S HA 0.626 5.093 4.470 -0.004 0.000 0.272 310 S C -0.980 173.637 174.600 0.028 0.000 1.145 310 S CA -1.093 57.128 58.200 0.036 0.000 0.835 310 S CB 1.859 65.079 63.200 0.032 0.000 1.104 310 S HN 0.162 nan 8.310 nan 0.000 0.458 311 L N -1.914 119.325 121.223 0.026 0.000 2.869 311 L HA 1.030 5.367 4.340 -0.004 0.000 0.265 311 L C -1.441 175.435 176.870 0.011 0.000 1.011 311 L CA -1.207 53.641 54.840 0.013 0.000 0.913 311 L CB 1.059 43.119 42.059 0.002 0.000 1.490 311 L HN 1.374 nan 8.230 nan 0.000 0.410 312 A N 1.094 123.916 122.820 0.002 0.000 2.486 312 A HA 0.912 5.229 4.320 -0.004 0.000 0.300 312 A C -0.895 176.682 177.584 -0.012 0.000 1.048 312 A CA -0.106 51.931 52.037 0.000 0.000 0.696 312 A CB 2.016 21.020 19.000 0.006 0.000 1.278 312 A HN 1.840 nan 8.150 nan 0.000 0.405 313 V N -0.816 119.087 119.914 -0.018 0.000 3.078 313 V HA 0.846 4.964 4.120 -0.004 0.000 0.311 313 V C -0.007 176.074 176.094 -0.022 0.000 1.138 313 V CA -0.683 61.601 62.300 -0.027 0.000 1.007 313 V CB 1.394 33.189 31.823 -0.046 0.000 1.045 313 V HN 0.924 nan 8.190 nan 0.000 0.432 314 S N 2.252 117.938 115.700 -0.023 0.000 2.593 314 S HA 0.570 5.037 4.470 -0.004 0.000 0.269 314 S C -0.101 174.485 174.600 -0.024 0.000 1.334 314 S CA -0.375 57.814 58.200 -0.019 0.000 1.015 314 S CB 0.533 63.722 63.200 -0.018 0.000 0.912 314 S HN 0.646 nan 8.310 nan 0.000 0.541 315 L N 2.018 123.231 121.223 -0.017 0.000 2.485 315 L HA 0.342 4.680 4.340 -0.004 0.000 0.275 315 L C 1.653 178.506 176.870 -0.028 0.000 1.207 315 L CA 1.536 56.364 54.840 -0.020 0.000 0.855 315 L CB -0.619 41.434 42.059 -0.010 0.000 1.114 315 L HN 0.995 nan 8.230 nan 0.000 0.485 316 G N 0.186 108.964 108.800 -0.037 0.000 2.268 316 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.240 316 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.240 316 G C 0.379 175.248 174.900 -0.053 0.000 1.010 316 G CA -0.141 44.934 45.100 -0.041 0.000 0.618 316 G HN 0.503 nan 8.290 nan 0.000 0.516 317 E N 1.033 121.199 120.200 -0.056 0.000 2.280 317 E HA 0.497 4.845 4.350 -0.004 0.000 0.264 317 E C 1.005 177.552 176.600 -0.089 0.000 1.064 317 E CA -0.626 55.736 56.400 -0.063 0.000 0.900 317 E CB 0.681 30.351 29.700 -0.051 0.000 1.123 317 E HN 0.782 nan 8.360 nan 0.000 0.418 318 R N -0.301 120.144 120.500 -0.092 0.000 2.615 318 R HA 0.683 5.020 4.340 -0.004 0.000 0.270 318 R C -0.479 175.748 176.300 -0.123 0.000 1.081 318 R CA -0.632 55.396 56.100 -0.119 0.000 1.154 318 R CB 0.481 30.718 30.300 -0.106 0.000 1.063 318 R HN 0.381 nan 8.270 nan 0.000 0.519 319 A N 0.867 123.591 122.820 -0.161 0.000 2.520 319 A HA 0.544 4.862 4.320 -0.004 0.000 0.298 319 A C -0.958 176.514 177.584 -0.188 0.000 1.051 319 A CA -0.720 51.222 52.037 -0.157 0.000 0.690 319 A CB 2.126 21.024 19.000 -0.171 0.000 1.281 319 A HN 0.873 nan 8.150 nan 0.000 0.402 320 T N -0.413 114.051 114.554 -0.149 0.000 2.881 320 T HA 0.751 5.098 4.350 -0.004 0.000 0.290 320 T C -0.717 173.912 174.700 -0.119 0.000 1.000 320 T CA -0.369 61.638 62.100 -0.155 0.000 0.978 320 T CB 0.809 69.615 68.868 -0.104 0.000 0.997 320 T HN 0.511 nan 8.240 nan 0.000 0.443 321 I N 3.165 123.643 120.570 -0.154 0.000 2.436 321 I HA 0.418 4.585 4.170 -0.004 0.000 0.289 321 I C 0.102 176.283 176.117 0.106 0.000 1.010 321 I CA -0.902 60.379 61.300 -0.032 0.000 1.098 321 I CB 1.849 39.825 38.000 -0.040 0.000 1.266 321 I HN 0.712 nan 8.210 nan 0.000 0.434 322 N N 5.035 123.851 118.700 0.193 0.000 2.456 322 N HA 0.522 5.259 4.740 -0.004 0.000 0.296 322 N C -1.640 174.082 175.510 0.354 0.000 1.102 322 N CA -0.297 52.910 53.050 0.261 0.000 0.924 322 N CB 2.171 40.744 38.487 0.144 0.000 1.186 322 N HN 0.644 nan 8.380 nan 0.000 0.492 323 c N 2.800 121.625 118.600 0.375 0.000 2.608 323 c HA 0.519 5.086 4.570 -0.004 0.000 0.325 323 c C -1.304 172.928 174.090 0.236 0.000 1.147 323 c CA -0.682 55.800 56.329 0.254 0.000 1.359 323 c CB 0.384 42.950 42.510 0.094 0.000 1.912 323 c HN 0.735 nan 8.230 nan 0.000 0.466 324 K N 3.486 123.980 120.400 0.156 0.000 2.324 324 K HA 0.641 4.959 4.320 -0.004 0.000 0.253 324 K C -0.505 176.167 176.600 0.119 0.000 0.932 324 K CA -0.164 56.208 56.287 0.140 0.000 0.799 324 K CB 2.169 34.721 32.500 0.087 0.000 1.154 324 K HN 0.810 nan 8.250 nan 0.000 0.425 325 S N -0.125 115.657 115.700 0.137 0.000 2.489 325 S HA 0.091 4.559 4.470 -0.004 0.000 0.291 325 S C 0.932 175.573 174.600 0.068 0.000 1.151 325 S CA -0.737 57.520 58.200 0.096 0.000 1.082 325 S CB 1.563 64.832 63.200 0.115 0.000 1.019 325 S HN 0.641 nan 8.310 nan 0.000 0.492 326 S N 1.868 117.601 115.700 0.055 0.000 2.584 326 S HA -0.013 4.454 4.470 -0.004 0.000 0.240 326 S C 1.171 175.793 174.600 0.038 0.000 0.975 326 S CA 0.735 58.962 58.200 0.044 0.000 0.949 326 S CB -0.755 62.471 63.200 0.045 0.000 0.761 326 S HN 1.707 nan 8.310 nan 0.000 0.536 327 S N 1.710 117.428 115.700 0.029 0.000 1.312 327 S HA -0.211 4.257 4.470 -0.004 0.000 0.250 327 S C 0.602 175.209 174.600 0.013 0.000 0.638 327 S CA 0.910 59.123 58.200 0.021 0.000 1.075 327 S CB -2.199 61.017 63.200 0.026 0.000 1.133 327 S HN 0.902 nan 8.310 nan 0.000 0.493 328 N N 1.009 119.717 118.700 0.013 0.000 2.291 328 N HA 0.346 5.083 4.740 -0.004 0.000 0.244 328 N C -0.127 175.368 175.510 -0.025 0.000 1.216 328 N CA 0.797 53.838 53.050 -0.016 0.000 0.879 328 N CB 0.486 38.947 38.487 -0.042 0.000 1.167 328 N HN 0.591 nan 8.380 nan 0.000 0.515 329 S N -0.183 115.518 115.700 0.000 0.000 3.550 329 S HA -0.136 4.332 4.470 -0.004 0.000 0.372 329 S C -0.468 174.135 174.600 0.006 0.000 0.966 329 S CA 0.998 59.200 58.200 0.004 0.000 1.229 329 S CB -1.869 61.327 63.200 -0.006 0.000 0.917 329 S HN 0.626 nan 8.310 nan 0.000 0.496 330 T N 2.643 117.221 114.554 0.041 0.000 2.876 330 T HA 0.376 4.723 4.350 -0.004 0.000 0.289 330 T C -0.153 174.684 174.700 0.228 0.000 1.014 330 T CA -0.819 61.313 62.100 0.054 0.000 0.986 330 T CB 1.011 69.781 68.868 -0.164 0.000 1.021 330 T HN 0.230 nan 8.240 nan 0.000 0.458 331 N N 2.130 120.970 118.700 0.234 0.000 2.414 331 N HA 0.172 4.910 4.740 -0.004 0.000 0.256 331 N C -1.012 174.685 175.510 0.312 0.000 1.029 331 N CA -0.271 52.934 53.050 0.259 0.000 0.948 331 N CB 0.725 39.394 38.487 0.304 0.000 1.102 331 N HN 0.514 nan 8.380 nan 0.000 0.496 332 Y N 2.336 122.576 120.300 -0.098 0.000 2.667 332 Y HA 0.212 4.759 4.550 -0.005 0.000 0.340 332 Y C 0.245 175.597 175.900 -0.913 0.000 1.303 332 Y CA -0.301 57.491 58.100 -0.515 0.000 1.769 332 Y CB -0.045 38.093 38.460 -0.537 0.000 1.804 332 Y HN 0.283 nan 8.280 nan 0.000 0.451 333 L N 1.518 122.475 121.223 -0.443 0.000 2.386 333 L HA 0.919 5.256 4.340 -0.004 0.000 0.271 333 L C -0.930 175.831 176.870 -0.182 0.000 0.993 333 L CA -0.608 53.940 54.840 -0.487 0.000 0.819 333 L CB 1.634 43.130 42.059 -0.939 0.000 1.294 333 L HN 0.302 nan 8.230 nan 0.000 0.414 334 A N 3.815 126.530 122.820 -0.174 0.000 2.479 334 A HA 0.824 5.142 4.320 -0.004 0.000 0.296 334 A C -2.259 175.181 177.584 -0.239 0.000 1.121 334 A CA -0.514 51.475 52.037 -0.080 0.000 0.743 334 A CB 1.251 20.227 19.000 -0.040 0.000 1.323 334 A HN 0.717 nan 8.150 nan 0.000 0.415 335 W N -0.129 121.132 121.300 -0.065 0.000 2.656 335 W HA 0.663 5.320 4.660 -0.004 0.000 0.327 335 W C -1.341 175.160 176.519 -0.030 0.000 1.041 335 W CA 0.071 57.459 57.345 0.072 0.000 1.229 335 W CB 1.571 31.103 29.460 0.120 0.000 1.397 335 W HN 0.589 nan 8.180 nan 0.000 0.479 336 Y N 1.489 122.022 120.300 0.389 0.000 2.429 336 Y HA 0.367 4.914 4.550 -0.005 0.000 0.342 336 Y C 0.103 176.162 175.900 0.266 0.000 1.004 336 Y CA -1.276 56.995 58.100 0.284 0.000 1.075 336 Y CB 1.998 40.620 38.460 0.269 0.000 1.214 336 Y HN 0.286 nan 8.280 nan 0.000 0.455 337 Q N 2.968 122.888 119.800 0.199 0.000 2.293 337 Q HA 0.351 4.688 4.340 -0.004 0.000 0.261 337 Q C -1.372 174.603 176.000 -0.042 0.000 0.960 337 Q CA -0.811 54.898 55.803 -0.157 0.000 0.882 337 Q CB 1.468 30.095 28.738 -0.186 0.000 1.275 337 Q HN 0.795 nan 8.270 nan 0.000 0.445 338 Q N 3.972 123.715 119.800 -0.094 0.000 2.337 338 Q HA 0.318 4.656 4.340 -0.004 0.000 0.264 338 Q C -1.497 174.492 176.000 -0.017 0.000 1.007 338 Q CA -0.511 55.305 55.803 0.023 0.000 0.727 338 Q CB 1.204 30.046 28.738 0.174 0.000 1.256 338 Q HN 0.474 nan 8.270 nan 0.000 0.467 339 K N 4.303 124.695 120.400 -0.015 0.000 2.172 339 K HA 0.400 4.718 4.320 -0.004 0.000 0.276 339 K C -2.487 174.121 176.600 0.013 0.000 1.013 339 K CA -1.848 54.438 56.287 -0.001 0.000 0.913 339 K CB 0.983 33.485 32.500 0.004 0.000 1.055 339 K HN 0.405 nan 8.250 nan 0.000 0.461 340 P HA -0.095 nan 4.420 nan 0.000 0.264 340 P C 0.551 177.858 177.300 0.011 0.000 1.183 340 P CA 0.989 64.100 63.100 0.019 0.000 0.763 340 P CB 0.490 32.203 31.700 0.022 0.000 0.807 341 G N 1.391 110.194 108.800 0.005 0.000 2.175 341 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.244 341 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.244 341 G C -0.098 174.800 174.900 -0.004 0.000 0.982 341 G CA -0.286 44.814 45.100 -0.000 0.000 0.641 341 G HN 0.579 nan 8.290 nan 0.000 0.527 342 Q N 0.143 119.940 119.800 -0.004 0.000 2.456 342 Q HA 0.581 4.919 4.340 -0.004 0.000 0.283 342 Q C -2.657 173.334 176.000 -0.015 0.000 1.084 342 Q CA -1.963 53.835 55.803 -0.008 0.000 0.801 342 Q CB 3.104 31.841 28.738 -0.002 0.000 1.434 342 Q HN 0.246 nan 8.270 nan 0.000 0.419 343 P HA 0.273 nan 4.420 nan 0.000 0.276 343 P C -2.652 174.637 177.300 -0.017 0.000 1.261 343 P CA -1.579 61.494 63.100 -0.045 0.000 0.800 343 P CB -0.029 31.643 31.700 -0.047 0.000 1.066 344 P HA 0.161 nan 4.420 nan 0.000 0.268 344 P C -0.278 177.138 177.300 0.193 0.000 1.205 344 P CA 0.477 63.613 63.100 0.059 0.000 0.771 344 P CB 0.252 31.889 31.700 -0.105 0.000 0.858 345 K N 2.431 122.984 120.400 0.255 0.000 2.345 345 K HA 0.363 4.680 4.320 -0.004 0.000 0.255 345 K C -0.539 176.138 176.600 0.127 0.000 0.934 345 K CA -1.157 55.236 56.287 0.178 0.000 0.801 345 K CB 1.671 34.199 32.500 0.047 0.000 1.137 345 K HN 0.329 nan 8.250 nan 0.000 0.424 346 L N 3.367 124.550 121.223 -0.067 0.000 2.499 346 L HA -0.032 4.306 4.340 -0.004 0.000 0.273 346 L C 0.656 177.376 176.870 -0.251 0.000 1.195 346 L CA 0.486 55.037 54.840 -0.482 0.000 0.882 346 L CB 0.179 41.989 42.059 -0.414 0.000 1.133 346 L HN 0.720 nan 8.230 nan 0.000 0.483 347 L N 5.612 126.697 121.223 -0.231 0.000 2.586 347 L HA 0.525 4.862 4.340 -0.004 0.000 0.204 347 L C 0.006 176.859 176.870 -0.029 0.000 1.053 347 L CA 0.609 55.385 54.840 -0.107 0.000 0.856 347 L CB 0.392 42.437 42.059 -0.023 0.000 1.192 347 L HN 0.539 nan 8.230 nan 0.000 0.484 348 I N -0.669 119.927 120.570 0.044 0.000 2.752 348 I HA 0.319 4.487 4.170 -0.004 0.000 0.295 348 I C -1.490 174.707 176.117 0.132 0.000 1.219 348 I CA -0.922 60.429 61.300 0.085 0.000 1.030 348 I CB 2.248 40.336 38.000 0.146 0.000 1.259 348 I HN 0.047 nan 8.210 nan 0.000 0.423 349 Y N 0.624 120.866 120.300 -0.096 0.000 2.644 349 Y HA 0.563 5.111 4.550 -0.002 0.000 0.338 349 Y C -0.367 175.530 175.900 -0.005 0.000 1.119 349 Y CA -2.175 55.812 58.100 -0.188 0.000 1.060 349 Y CB 0.435 38.567 38.460 -0.546 0.000 1.294 349 Y HN 0.735 nan 8.280 nan 0.000 0.472 350 W N 0.669 122.062 121.300 0.154 0.000 3.520 350 W HA -0.226 4.431 4.660 -0.005 0.000 0.305 350 W C 1.248 177.770 176.519 0.005 0.000 1.150 350 W CA 1.205 58.555 57.345 0.008 0.000 0.656 350 W CB -1.545 27.887 29.460 -0.047 0.000 2.198 350 W HN 1.396 nan 8.180 nan 0.000 1.417 351 A N -2.069 120.880 122.820 0.214 0.000 3.810 351 A HA -0.439 3.879 4.320 -0.004 0.000 0.245 351 A C 1.378 179.108 177.584 0.242 0.000 0.706 351 A CA 2.779 54.949 52.037 0.221 0.000 1.286 351 A CB -2.094 17.093 19.000 0.311 0.000 1.169 351 A HN 1.266 nan 8.150 nan 0.000 0.691 352 S N -2.406 113.388 115.700 0.158 0.000 2.817 352 S HA 0.432 4.900 4.470 -0.004 0.000 0.262 352 S C 0.203 174.805 174.600 0.003 0.000 1.051 352 S CA 0.836 59.090 58.200 0.091 0.000 1.185 352 S CB 0.202 63.458 63.200 0.093 0.000 1.152 352 S HN 0.850 nan 8.310 nan 0.000 0.653 353 T N 3.802 118.304 114.554 -0.086 0.000 2.733 353 T HA 0.397 4.745 4.350 -0.004 0.000 0.294 353 T C 0.012 174.501 174.700 -0.352 0.000 0.956 353 T CA -0.416 61.540 62.100 -0.240 0.000 0.987 353 T CB 0.711 69.348 68.868 -0.385 0.000 0.920 353 T HN 0.267 nan 8.240 nan 0.000 0.470 354 R N 2.118 122.511 120.500 -0.178 0.000 2.594 354 R HA 0.234 4.571 4.340 -0.004 0.000 0.272 354 R C 0.406 176.648 176.300 -0.098 0.000 1.074 354 R CA -0.628 55.405 56.100 -0.110 0.000 1.105 354 R CB 0.605 30.886 30.300 -0.033 0.000 1.008 354 R HN 0.525 nan 8.270 nan 0.000 0.472 355 E N 0.957 121.164 120.200 0.012 0.000 2.366 355 E HA 0.050 4.397 4.350 -0.004 0.000 0.266 355 E C -0.766 175.860 176.600 0.044 0.000 1.051 355 E CA -0.039 56.444 56.400 0.139 0.000 0.884 355 E CB 0.888 30.648 29.700 0.100 0.000 1.006 355 E HN 0.392 nan 8.360 nan 0.000 0.417 356 S N 2.277 118.010 115.700 0.055 0.000 2.558 356 S HA 0.344 4.812 4.470 -0.004 0.000 0.293 356 S C 1.122 175.723 174.600 0.002 0.000 1.292 356 S CA 0.670 58.885 58.200 0.024 0.000 1.063 356 S CB 0.260 63.475 63.200 0.025 0.000 0.831 356 S HN 0.901 nan 8.310 nan 0.000 0.499 357 G N 1.426 110.226 108.800 0.000 0.000 2.268 357 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.240 357 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.240 357 G C 0.142 175.032 174.900 -0.017 0.000 1.010 357 G CA -0.071 45.024 45.100 -0.007 0.000 0.618 357 G HN 0.786 nan 8.290 nan 0.000 0.516 358 V N 4.673 124.565 119.914 -0.036 0.000 2.479 358 V HA 0.356 4.473 4.120 -0.004 0.000 0.281 358 V C -0.854 175.250 176.094 0.017 0.000 1.031 358 V CA -0.825 61.432 62.300 -0.072 0.000 1.038 358 V CB 0.855 32.597 31.823 -0.135 0.000 0.981 358 V HN 0.378 nan 8.190 nan 0.000 0.478 359 P HA -0.014 nan 4.420 nan 0.000 0.265 359 P C 0.377 177.791 177.300 0.190 0.000 1.187 359 P CA -0.022 63.171 63.100 0.154 0.000 0.766 359 P CB 0.602 32.435 31.700 0.221 0.000 0.820 360 D N 3.524 123.989 120.400 0.107 0.000 2.403 360 D HA -0.180 4.457 4.640 -0.004 0.000 0.227 360 D C 1.250 177.591 176.300 0.068 0.000 0.995 360 D CA 0.635 54.682 54.000 0.079 0.000 0.928 360 D CB -0.269 40.555 40.800 0.039 0.000 0.887 360 D HN 0.551 nan 8.370 nan 0.000 0.529 361 R N -0.789 119.761 120.500 0.083 0.000 2.275 361 R HA 0.097 4.435 4.340 -0.004 0.000 0.199 361 R C 0.043 176.259 176.300 -0.141 0.000 0.989 361 R CA -0.068 56.001 56.100 -0.052 0.000 1.016 361 R CB -0.389 29.837 30.300 -0.124 0.000 0.918 361 R HN -0.030 nan 8.270 nan 0.000 0.473 362 F N 2.032 121.947 119.950 -0.059 0.000 2.394 362 F HA 0.359 4.885 4.527 -0.003 0.000 0.340 362 F C 0.359 176.102 175.800 -0.095 0.000 1.105 362 F CA -0.344 57.601 58.000 -0.092 0.000 1.124 362 F CB 1.780 40.744 39.000 -0.061 0.000 1.145 362 F HN 0.075 nan 8.300 nan 0.000 0.505 363 S N 1.120 116.833 115.700 0.022 0.000 2.537 363 S HA 0.867 5.334 4.470 -0.004 0.000 0.270 363 S C -0.771 173.783 174.600 -0.076 0.000 1.142 363 S CA -0.862 57.328 58.200 -0.015 0.000 0.870 363 S CB 1.537 64.720 63.200 -0.028 0.000 1.112 363 S HN 0.935 nan 8.310 nan 0.000 0.466 364 G N 0.564 109.348 108.800 -0.027 0.000 2.453 364 G HA2 0.783 4.741 3.960 -0.004 0.000 0.323 364 G HA3 0.783 4.741 3.960 -0.004 0.000 0.323 364 G C -0.595 174.358 174.900 0.089 0.000 1.198 364 G CA -0.489 44.613 45.100 0.003 0.000 0.959 364 G HN 1.628 nan 8.290 nan 0.000 0.482 365 S N -1.079 114.714 115.700 0.156 0.000 2.656 365 S HA 0.952 5.419 4.470 -0.004 0.000 0.273 365 S C -0.057 174.680 174.600 0.227 0.000 1.168 365 S CA -0.018 58.273 58.200 0.151 0.000 0.817 365 S CB 1.613 64.847 63.200 0.056 0.000 1.146 365 S HN 2.629 nan 8.310 nan 0.000 0.475 366 G N -0.270 108.583 108.800 0.089 0.000 2.479 366 G HA2 0.422 4.380 3.960 -0.004 0.000 0.686 366 G HA3 0.422 4.380 3.960 -0.004 0.000 0.686 366 G C -0.565 174.205 174.900 -0.216 0.000 1.295 366 G CA -0.087 44.927 45.100 -0.143 0.000 0.922 366 G HN 1.922 nan 8.290 nan 0.000 0.582 367 S N -1.383 113.959 115.700 -0.597 0.000 2.595 367 S HA 0.805 5.273 4.470 -0.004 0.000 0.270 367 S C 1.125 175.473 174.600 -0.419 0.000 1.145 367 S CA 1.314 59.328 58.200 -0.309 0.000 0.825 367 S CB 0.922 64.074 63.200 -0.081 0.000 1.107 367 S HN 3.023 nan 8.310 nan 0.000 0.461 368 G N 2.120 110.857 108.800 -0.105 0.000 3.879 368 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.318 368 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.318 368 G C 0.879 175.761 174.900 -0.030 0.000 1.344 368 G CA 1.649 46.703 45.100 -0.077 0.000 1.024 368 G HN 2.052 nan 8.290 nan 0.000 0.681 369 T N -2.348 112.115 114.554 -0.151 0.000 3.058 369 T HA 0.485 4.833 4.350 -0.004 0.000 0.278 369 T C -0.056 174.589 174.700 -0.091 0.000 0.974 369 T CA 1.172 63.260 62.100 -0.020 0.000 0.893 369 T CB 0.901 69.764 68.868 -0.009 0.000 1.138 369 T HN 0.726 nan 8.240 nan 0.000 0.529 370 D N 0.284 120.422 120.400 -0.437 0.000 2.593 370 D HA 0.590 5.227 4.640 -0.004 0.000 0.251 370 D C -1.367 174.570 176.300 -0.605 0.000 1.140 370 D CA -0.588 53.230 54.000 -0.304 0.000 0.855 370 D CB 0.975 41.672 40.800 -0.172 0.000 1.267 370 D HN 0.146 nan 8.370 nan 0.000 0.532 371 F N 1.084 121.115 119.950 0.135 0.000 2.603 371 F HA 0.658 5.183 4.527 -0.003 0.000 0.317 371 F C 0.226 176.231 175.800 0.340 0.000 1.066 371 F CA -0.693 57.449 58.000 0.236 0.000 0.941 371 F CB 2.668 41.841 39.000 0.289 0.000 1.291 371 F HN 0.041 nan 8.300 nan 0.000 0.472 372 T N 2.416 117.255 114.554 0.475 0.000 2.912 372 T HA 0.532 4.880 4.350 -0.004 0.000 0.299 372 T C -1.720 172.894 174.700 -0.143 0.000 1.052 372 T CA -0.491 61.732 62.100 0.204 0.000 0.996 372 T CB 1.988 70.889 68.868 0.056 0.000 1.070 372 T HN 0.455 nan 8.240 nan 0.000 0.465 373 L N 2.682 123.517 121.223 -0.648 0.000 2.307 373 L HA 0.740 5.078 4.340 -0.004 0.000 0.284 373 L C -0.503 176.063 176.870 -0.507 0.000 1.023 373 L CA 0.245 54.499 54.840 -0.977 0.000 0.810 373 L CB 1.490 42.530 42.059 -1.697 0.000 1.231 373 L HN 0.670 nan 8.230 nan 0.000 0.423 374 T N 6.390 120.724 114.554 -0.367 0.000 2.841 374 T HA 0.569 4.916 4.350 -0.004 0.000 0.285 374 T C -0.335 174.167 174.700 -0.329 0.000 0.991 374 T CA -0.148 61.780 62.100 -0.286 0.000 0.966 374 T CB 0.854 69.610 68.868 -0.187 0.000 0.962 374 T HN 0.403 nan 8.240 nan 0.000 0.438 375 I N 3.186 123.528 120.570 -0.381 0.000 2.354 375 I HA 0.178 4.346 4.170 -0.004 0.000 0.286 375 I C 1.607 177.532 176.117 -0.320 0.000 1.007 375 I CA -0.490 60.513 61.300 -0.495 0.000 1.167 375 I CB 1.738 39.381 38.000 -0.595 0.000 1.320 375 I HN 0.767 nan 8.210 nan 0.000 0.458 376 S N 3.136 118.674 115.700 -0.271 0.000 2.402 376 S HA -0.000 4.467 4.470 -0.004 0.000 0.229 376 S C 0.747 175.255 174.600 -0.153 0.000 1.021 376 S CA 0.396 58.491 58.200 -0.175 0.000 0.974 376 S CB 0.013 63.133 63.200 -0.133 0.000 0.800 376 S HN 0.552 nan 8.310 nan 0.000 0.484 377 S N 1.521 117.114 115.700 -0.179 0.000 2.673 377 S HA 0.448 4.915 4.470 -0.004 0.000 0.256 377 S C -0.994 173.518 174.600 -0.148 0.000 1.141 377 S CA -0.760 57.361 58.200 -0.131 0.000 1.109 377 S CB 1.335 64.481 63.200 -0.090 0.000 1.101 377 S HN 0.442 nan 8.310 nan 0.000 0.471 378 L N 3.822 124.965 121.223 -0.134 0.000 2.540 378 L HA 0.430 4.768 4.340 -0.004 0.000 0.276 378 L C 0.327 177.163 176.870 -0.057 0.000 1.212 378 L CA 1.385 56.157 54.840 -0.113 0.000 0.893 378 L CB 0.036 42.046 42.059 -0.082 0.000 1.138 378 L HN 0.759 nan 8.230 nan 0.000 0.491 379 Q N 3.740 123.524 119.800 -0.027 0.000 2.399 379 Q HA 0.725 5.062 4.340 -0.004 0.000 0.276 379 Q C 0.900 176.925 176.000 0.041 0.000 1.098 379 Q CA -0.141 55.669 55.803 0.012 0.000 0.827 379 Q CB 0.984 29.741 28.738 0.030 0.000 1.386 379 Q HN 1.084 nan 8.270 nan 0.000 0.443 380 A N 0.496 123.340 122.820 0.040 0.000 1.903 380 A HA -0.205 4.112 4.320 -0.004 0.000 0.219 380 A C 1.719 179.344 177.584 0.069 0.000 1.191 380 A CA 2.223 54.288 52.037 0.047 0.000 0.638 380 A CB -0.332 18.690 19.000 0.036 0.000 0.823 380 A HN 0.963 nan 8.150 nan 0.000 0.451 381 E N -0.029 120.220 120.200 0.081 0.000 2.409 381 E HA -0.175 4.173 4.350 -0.004 0.000 0.198 381 E C 0.249 176.942 176.600 0.156 0.000 1.024 381 E CA 1.188 57.648 56.400 0.101 0.000 0.861 381 E CB -0.504 29.254 29.700 0.096 0.000 0.788 381 E HN 0.594 nan 8.360 nan 0.000 0.521 382 D N 1.327 121.842 120.400 0.192 0.000 2.347 382 D HA 0.010 4.648 4.640 -0.004 0.000 0.215 382 D C 0.340 176.821 176.300 0.302 0.000 0.976 382 D CA 0.167 54.357 54.000 0.318 0.000 0.884 382 D CB 0.294 41.243 40.800 0.248 0.000 0.915 382 D HN 0.017 nan 8.370 nan 0.000 0.526 383 V N 1.425 121.447 119.914 0.180 0.000 2.458 383 V HA 0.363 4.481 4.120 -0.004 0.000 0.287 383 V C 0.634 176.810 176.094 0.137 0.000 1.009 383 V CA 0.247 62.639 62.300 0.153 0.000 1.091 383 V CB -0.030 31.849 31.823 0.093 0.000 0.960 383 V HN 0.258 nan 8.190 nan 0.000 0.476 384 A N 4.797 127.713 122.820 0.159 0.000 2.410 384 A HA 0.723 5.041 4.320 -0.004 0.000 0.300 384 A C -1.314 176.277 177.584 0.012 0.000 1.077 384 A CA -0.531 51.515 52.037 0.015 0.000 0.610 384 A CB 1.072 19.980 19.000 -0.154 0.000 1.371 384 A HN 0.467 nan 8.150 nan 0.000 0.510 385 V N 1.055 120.912 119.914 -0.096 0.000 2.398 385 V HA 0.528 4.645 4.120 -0.004 0.000 0.286 385 V C -1.223 174.751 176.094 -0.200 0.000 1.026 385 V CA -0.215 62.045 62.300 -0.067 0.000 0.868 385 V CB 0.730 32.524 31.823 -0.050 0.000 0.982 385 V HN 0.650 nan 8.190 nan 0.000 0.443 386 Y N 4.092 124.386 120.300 -0.011 0.000 2.361 386 Y HA 0.674 5.222 4.550 -0.004 0.000 0.332 386 Y C -0.439 175.487 175.900 0.043 0.000 1.101 386 Y CA -0.787 57.414 58.100 0.169 0.000 1.137 386 Y CB 1.400 40.031 38.460 0.284 0.000 1.207 386 Y HN 0.523 nan 8.280 nan 0.000 0.463 387 Y N 0.987 121.592 120.300 0.508 0.000 2.442 387 Y HA 0.520 5.069 4.550 -0.003 0.000 0.344 387 Y C -0.105 175.895 175.900 0.166 0.000 0.976 387 Y CA -1.504 56.811 58.100 0.359 0.000 1.040 387 Y CB 1.408 40.105 38.460 0.396 0.000 1.228 387 Y HN 0.773 nan 8.280 nan 0.000 0.451 388 c N 1.745 120.285 118.600 -0.101 0.000 2.351 388 c HA 0.853 5.421 4.570 -0.004 0.000 0.359 388 c C -0.529 173.303 174.090 -0.430 0.000 1.193 388 c CA -0.540 55.356 56.329 -0.721 0.000 2.270 388 c CB 1.263 43.035 42.510 -1.230 0.000 2.369 388 c HN 0.922 nan 8.230 nan 0.000 0.553 389 Q N 1.312 120.804 119.800 -0.513 0.000 2.353 389 Q HA 0.509 4.846 4.340 -0.004 0.000 0.275 389 Q C -1.699 174.096 176.000 -0.342 0.000 1.029 389 Q CA -0.148 55.340 55.803 -0.525 0.000 0.848 389 Q CB 2.278 30.481 28.738 -0.892 0.000 1.390 389 Q HN 0.952 nan 8.270 nan 0.000 0.401 390 Q N 1.838 121.491 119.800 -0.246 0.000 2.312 390 Q HA 0.414 4.752 4.340 -0.004 0.000 0.263 390 Q C -1.456 174.463 176.000 -0.135 0.000 0.995 390 Q CA -0.413 55.260 55.803 -0.217 0.000 0.853 390 Q CB 0.950 29.609 28.738 -0.132 0.000 1.300 390 Q HN 0.643 nan 8.270 nan 0.000 0.448 391 Y N 0.804 120.965 120.300 -0.232 0.000 2.577 391 Y HA 0.380 4.928 4.550 -0.003 0.000 0.307 391 Y C -0.503 175.340 175.900 -0.095 0.000 0.940 391 Y CA -1.094 56.574 58.100 -0.720 0.000 1.132 391 Y CB -0.278 37.461 38.460 -1.201 0.000 1.184 391 Y HN 0.730 nan 8.280 nan 0.000 0.611 392 Y N 1.852 122.091 120.300 -0.103 0.000 2.343 392 Y HA 0.316 4.864 4.550 -0.003 0.000 0.294 392 Y C 0.441 176.380 175.900 0.065 0.000 1.122 392 Y CA 0.512 58.544 58.100 -0.113 0.000 1.173 392 Y CB 0.446 38.812 38.460 -0.158 0.000 1.077 392 Y HN 0.254 nan 8.280 nan 0.000 0.542 393 S N -0.147 115.664 115.700 0.185 0.000 2.548 393 S HA 0.448 4.916 4.470 -0.004 0.000 0.276 393 S C -0.402 174.334 174.600 0.228 0.000 1.129 393 S CA -0.377 57.884 58.200 0.100 0.000 0.931 393 S CB 1.179 64.394 63.200 0.025 0.000 1.068 393 S HN 0.370 nan 8.310 nan 0.000 0.480 394 T N 0.774 115.367 114.554 0.065 0.000 2.918 394 T HA 0.523 4.870 4.350 -0.004 0.000 0.302 394 T C -2.231 172.463 174.700 -0.010 0.000 1.045 394 T CA -1.140 60.906 62.100 -0.091 0.000 1.114 394 T CB -0.041 68.682 68.868 -0.241 0.000 0.965 394 T HN 0.636 nan 8.240 nan 0.000 0.540 395 P HA 0.181 nan 4.420 nan 0.000 0.280 395 P C -0.831 176.544 177.300 0.126 0.000 1.244 395 P CA -0.617 62.466 63.100 -0.029 0.000 0.784 395 P CB 0.282 31.983 31.700 0.000 0.000 0.913 396 Y N 0.999 121.352 120.300 0.087 0.000 2.610 396 Y HA 0.160 4.707 4.550 -0.004 0.000 0.332 396 Y C 1.479 177.455 175.900 0.128 0.000 1.201 396 Y CA -0.260 57.906 58.100 0.109 0.000 1.465 396 Y CB -0.041 38.497 38.460 0.130 0.000 1.283 396 Y HN 0.349 nan 8.280 nan 0.000 0.563 397 S N 2.413 118.267 115.700 0.257 0.000 2.568 397 S HA 0.827 5.294 4.470 -0.004 0.000 0.293 397 S C -1.109 173.578 174.600 0.145 0.000 1.089 397 S CA -0.929 57.413 58.200 0.235 0.000 0.945 397 S CB 1.623 64.919 63.200 0.161 0.000 1.077 397 S HN 0.248 nan 8.310 nan 0.000 0.485 398 F N 0.656 120.610 119.950 0.007 0.000 2.497 398 F HA 0.766 5.290 4.527 -0.005 0.000 0.331 398 F C 1.228 177.057 175.800 0.049 0.000 1.060 398 F CA -0.313 57.689 58.000 0.004 0.000 0.989 398 F CB 1.235 40.202 39.000 -0.055 0.000 1.245 398 F HN 0.943 nan 8.300 nan 0.000 0.486 399 G N 0.008 108.973 108.800 0.274 0.000 2.543 399 G HA2 0.282 4.240 3.960 -0.004 0.000 0.290 399 G HA3 0.282 4.240 3.960 -0.004 0.000 0.290 399 G C 0.329 175.408 174.900 0.297 0.000 1.310 399 G CA -0.413 44.809 45.100 0.204 0.000 1.025 399 G HN 0.609 nan 8.290 nan 0.000 0.502 400 Q N -0.481 119.442 119.800 0.206 0.000 2.435 400 Q HA 0.240 4.577 4.340 -0.004 0.000 0.207 400 Q C 0.835 176.948 176.000 0.188 0.000 0.956 400 Q CA 1.022 56.945 55.803 0.200 0.000 0.917 400 Q CB -0.235 28.575 28.738 0.119 0.000 0.997 400 Q HN 1.784 nan 8.270 nan 0.000 0.497 401 G N 0.120 108.951 108.800 0.051 0.000 2.675 401 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.686 401 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.686 401 G C -0.929 173.861 174.900 -0.184 0.000 1.215 401 G CA -0.292 44.534 45.100 -0.457 0.000 0.777 401 G HN 0.208 nan 8.290 nan 0.000 0.638 402 T N 1.615 116.076 114.554 -0.154 0.000 2.937 402 T HA 0.498 4.846 4.350 -0.004 0.000 0.297 402 T C 0.062 174.796 174.700 0.056 0.000 0.991 402 T CA -0.666 61.443 62.100 0.016 0.000 0.990 402 T CB 1.719 70.655 68.868 0.113 0.000 0.991 402 T HN 0.723 nan 8.240 nan 0.000 0.440 403 K N 3.377 123.806 120.400 0.047 0.000 2.312 403 K HA 0.453 4.771 4.320 -0.004 0.000 0.287 403 K C -0.843 175.820 176.600 0.106 0.000 1.062 403 K CA -0.701 55.631 56.287 0.075 0.000 0.934 403 K CB 0.429 32.956 32.500 0.045 0.000 1.027 403 K HN 0.335 nan 8.250 nan 0.000 0.478 404 L N 4.452 125.778 121.223 0.171 0.000 2.296 404 L HA 0.382 4.720 4.340 -0.004 0.000 0.286 404 L C -0.982 175.955 176.870 0.111 0.000 1.023 404 L CA 0.303 55.228 54.840 0.142 0.000 0.812 404 L CB 1.266 43.447 42.059 0.203 0.000 1.223 404 L HN 0.760 nan 8.230 nan 0.000 0.421 405 E N 4.036 124.274 120.200 0.063 0.000 2.445 405 E HA 0.514 4.861 4.350 -0.004 0.000 0.273 405 E C -1.187 175.430 176.600 0.029 0.000 0.961 405 E CA -0.971 55.459 56.400 0.049 0.000 0.807 405 E CB 2.184 31.908 29.700 0.040 0.000 1.362 405 E HN 0.456 nan 8.360 nan 0.000 0.453 406 I N 1.607 122.192 120.570 0.025 0.000 2.385 406 I HA 0.225 4.392 4.170 -0.004 0.000 0.294 406 I C 0.248 176.370 176.117 0.008 0.000 0.988 406 I CA -0.649 60.658 61.300 0.013 0.000 1.265 406 I CB 1.029 39.038 38.000 0.015 0.000 1.388 406 I HN 0.332 nan 8.210 nan 0.000 0.480 407 K N 0.000 120.401 120.400 0.001 0.000 2.780 407 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 407 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 407 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 407 K HN 0.000 nan 8.250 nan 0.000 0.543