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 1rhr_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.609 176.600 0.016 0.000 0.988 320 K CA 0.000 56.294 56.287 0.012 0.000 0.838 320 K CB 0.000 32.507 32.500 0.011 0.000 1.064 321 I N -0.323 120.260 120.570 0.021 0.000 3.206 321 I HA 0.751 4.921 4.170 -0.000 0.000 0.313 321 I C -2.220 173.920 176.117 0.038 0.000 1.103 321 I CA -2.752 58.565 61.300 0.028 0.000 0.985 321 I CB 1.561 39.579 38.000 0.030 0.000 1.240 321 I HN 0.374 nan 8.210 nan 0.000 0.464 322 P HA 0.201 nan 4.420 nan 0.000 0.282 322 P C 0.988 178.338 177.300 0.084 0.000 1.262 322 P CA -0.612 62.522 63.100 0.056 0.000 0.773 322 P CB 1.368 33.100 31.700 0.054 0.000 0.879 323 V N 1.379 121.343 119.914 0.083 0.000 2.252 323 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 323 V C 1.355 177.575 176.094 0.210 0.000 1.056 323 V CA 1.573 63.947 62.300 0.124 0.000 1.022 323 V CB -1.152 30.726 31.823 0.091 0.000 0.641 323 V HN 0.418 nan 8.190 nan 0.000 0.445 324 E N 1.673 121.946 120.200 0.122 0.000 2.495 324 E HA 0.243 4.593 4.350 -0.000 0.000 0.204 324 E C 0.788 177.539 176.600 0.250 0.000 1.163 324 E CA 0.765 57.201 56.400 0.059 0.000 0.922 324 E CB -0.668 29.005 29.700 -0.045 0.000 0.918 324 E HN 0.830 nan 8.360 nan 0.000 0.537 325 A N 0.686 123.694 122.820 0.314 0.000 2.256 325 A HA 0.375 4.695 4.320 -0.000 0.000 0.318 325 A C 0.427 178.190 177.584 0.298 0.000 1.103 325 A CA -0.304 51.895 52.037 0.270 0.000 0.860 325 A CB 0.743 19.828 19.000 0.141 0.000 1.182 325 A HN 0.117 nan 8.150 nan 0.000 0.501 326 D N -2.229 118.274 120.400 0.172 0.000 2.946 326 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 326 D C -0.464 175.850 176.300 0.023 0.000 1.068 326 D CA 1.510 55.541 54.000 0.051 0.000 1.011 326 D CB -1.575 39.195 40.800 -0.050 0.000 1.105 326 D HN 0.394 nan 8.370 nan 0.000 0.425 327 F N 0.452 120.423 119.950 0.035 0.000 2.456 327 F HA 0.393 4.920 4.527 -0.000 0.000 0.358 327 F C 0.771 176.595 175.800 0.040 0.000 1.095 327 F CA -0.458 57.526 58.000 -0.027 0.000 1.216 327 F CB 0.766 39.795 39.000 0.049 0.000 1.125 327 F HN -0.114 nan 8.300 nan 0.000 0.549 328 L N 5.903 127.165 121.223 0.065 0.000 2.372 328 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 328 L C -1.958 174.971 176.870 0.099 0.000 0.988 328 L CA -0.755 54.193 54.840 0.179 0.000 0.833 328 L CB 0.690 42.855 42.059 0.176 0.000 1.236 328 L HN 0.365 nan 8.230 nan 0.000 0.410 329 Y N 4.015 124.416 120.300 0.168 0.000 2.328 329 Y HA 0.751 5.301 4.550 -0.000 0.000 0.336 329 Y C 0.277 176.232 175.900 0.092 0.000 0.960 329 Y CA -1.143 57.009 58.100 0.087 0.000 1.134 329 Y CB 1.903 40.436 38.460 0.122 0.000 1.166 329 Y HN 0.731 nan 8.280 nan 0.000 0.464 330 A N 4.134 127.049 122.820 0.158 0.000 2.540 330 A HA 0.556 4.875 4.320 -0.000 0.000 0.340 330 A C -1.331 176.277 177.584 0.040 0.000 1.424 330 A CA -0.570 51.581 52.037 0.190 0.000 0.940 330 A CB -0.642 18.528 19.000 0.283 0.000 1.149 330 A HN 0.658 nan 8.150 nan 0.000 0.505 331 Y N 1.218 121.489 120.300 -0.048 0.000 2.346 331 Y HA 0.162 4.712 4.550 -0.000 0.000 0.330 331 Y C 1.880 177.390 175.900 -0.651 0.000 1.178 331 Y CA 0.589 58.563 58.100 -0.209 0.000 1.331 331 Y CB 1.067 39.443 38.460 -0.141 0.000 1.253 331 Y HN 0.766 nan 8.280 nan 0.000 0.529 332 S N -0.672 114.654 115.700 -0.623 0.000 2.595 332 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 332 S C 0.642 174.925 174.600 -0.529 0.000 0.974 332 S CA 0.839 58.399 58.200 -1.066 0.000 0.942 332 S CB -0.214 62.753 63.200 -0.387 0.000 0.766 332 S HN 0.791 nan 8.310 nan 0.000 0.536 333 T N -0.561 113.824 114.554 -0.282 0.000 2.658 333 T HA 0.590 4.940 4.350 -0.000 0.000 0.306 333 T C -1.650 172.973 174.700 -0.128 0.000 1.544 333 T CA -0.124 61.893 62.100 -0.138 0.000 0.991 333 T CB 0.702 69.538 68.868 -0.053 0.000 1.774 333 T HN 0.452 nan 8.240 nan 0.000 0.479 334 A N 1.884 124.608 122.820 -0.159 0.000 2.304 334 A HA 0.777 5.097 4.320 -0.000 0.000 0.301 334 A C -2.611 174.870 177.584 -0.172 0.000 1.132 334 A CA -1.437 50.458 52.037 -0.238 0.000 0.819 334 A CB -0.235 18.503 19.000 -0.437 0.000 1.094 334 A HN 0.617 nan 8.150 nan 0.000 0.492 335 P HA 0.211 nan 4.420 nan 0.000 0.266 335 P C 1.121 178.441 177.300 0.033 0.000 1.193 335 P CA 1.910 64.930 63.100 -0.133 0.000 0.770 335 P CB 0.500 32.091 31.700 -0.182 0.000 0.836 336 G N -0.211 108.600 108.800 0.019 0.000 2.245 336 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 336 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 336 G C -0.076 174.850 174.900 0.043 0.000 0.985 336 G CA 0.032 45.157 45.100 0.042 0.000 0.625 336 G HN 0.423 nan 8.290 nan 0.000 0.536 337 Y N -0.811 119.396 120.300 -0.155 0.000 2.545 337 Y HA 0.745 5.295 4.550 -0.000 0.000 0.324 337 Y C 0.737 176.533 175.900 -0.174 0.000 1.220 337 Y CA -1.936 56.074 58.100 -0.152 0.000 1.290 337 Y CB 0.343 38.773 38.460 -0.049 0.000 1.355 337 Y HN 0.098 nan 8.280 nan 0.000 0.516 338 Y N -0.293 119.984 120.300 -0.038 0.000 2.298 338 Y HA 0.360 4.910 4.550 -0.000 0.000 0.329 338 Y C 0.471 176.202 175.900 -0.283 0.000 1.293 338 Y CA -0.414 57.541 58.100 -0.242 0.000 1.388 338 Y CB 1.222 39.413 38.460 -0.448 0.000 1.309 338 Y HN 0.376 nan 8.280 nan 0.000 0.544 339 S N 1.187 116.770 115.700 -0.195 0.000 2.482 339 S HA 0.512 4.982 4.470 -0.000 0.000 0.303 339 S C -1.322 172.928 174.600 -0.584 0.000 1.091 339 S CA -0.695 57.338 58.200 -0.279 0.000 1.057 339 S CB 0.318 63.429 63.200 -0.148 0.000 1.031 339 S HN 0.511 nan 8.310 nan 0.000 0.485 340 W N 2.751 123.709 121.300 -0.570 0.000 2.332 340 W HA 0.706 5.366 4.660 0.000 0.000 0.351 340 W C 0.747 176.861 176.519 -0.676 0.000 1.195 340 W CA -0.679 56.137 57.345 -0.882 0.000 1.334 340 W CB 0.730 28.974 29.460 -2.027 0.000 1.206 340 W HN 0.500 nan 8.180 nan 0.000 0.637 341 R N 1.543 121.975 120.500 -0.113 0.000 2.561 341 R HA 0.158 4.498 4.340 -0.000 0.000 0.266 341 R C -1.211 175.255 176.300 0.276 0.000 1.091 341 R CA -0.714 55.428 56.100 0.070 0.000 0.927 341 R CB 1.635 31.945 30.300 0.017 0.000 1.240 341 R HN 0.731 nan 8.270 nan 0.000 0.449 342 N N 0.646 119.546 118.700 0.333 0.000 2.487 342 N HA 0.137 4.877 4.740 -0.000 0.000 0.292 342 N C -0.099 175.524 175.510 0.188 0.000 1.108 342 N CA -0.388 52.848 53.050 0.310 0.000 0.956 342 N CB 1.502 40.181 38.487 0.320 0.000 1.176 342 N HN 0.441 nan 8.380 nan 0.000 0.484 343 S N 1.898 117.690 115.700 0.154 0.000 2.527 343 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 343 S C 1.329 175.984 174.600 0.091 0.000 0.985 343 S CA 0.365 58.628 58.200 0.106 0.000 0.921 343 S CB 0.084 63.338 63.200 0.090 0.000 0.772 343 S HN 0.660 nan 8.310 nan 0.000 0.529 344 K N 0.288 120.749 120.400 0.101 0.000 2.399 344 K HA 0.129 4.449 4.320 -0.000 0.000 0.196 344 K C 0.261 176.911 176.600 0.083 0.000 1.103 344 K CA 0.436 56.771 56.287 0.080 0.000 0.986 344 K CB 0.482 33.025 32.500 0.071 0.000 0.952 344 K HN 0.044 nan 8.250 nan 0.000 0.541 345 D N -0.266 120.201 120.400 0.111 0.000 2.469 345 D HA 0.156 4.796 4.640 -0.000 0.000 0.240 345 D C 0.782 177.152 176.300 0.118 0.000 1.087 345 D CA 1.019 55.085 54.000 0.111 0.000 0.876 345 D CB 1.427 42.311 40.800 0.139 0.000 1.160 345 D HN 0.371 nan 8.370 nan 0.000 0.497 346 G N 0.938 109.824 108.800 0.143 0.000 2.548 346 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.208 346 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.208 346 G C -0.271 174.744 174.900 0.190 0.000 1.308 346 G CA -0.256 44.925 45.100 0.135 0.000 0.924 346 G HN 0.130 nan 8.290 nan 0.000 0.540 347 S N 0.057 115.846 115.700 0.147 0.000 2.542 347 S HA 0.099 4.569 4.470 -0.000 0.000 0.287 347 S C 1.036 175.779 174.600 0.239 0.000 1.315 347 S CA 1.026 59.324 58.200 0.163 0.000 1.037 347 S CB 0.435 63.713 63.200 0.129 0.000 0.822 347 S HN 0.571 nan 8.310 nan 0.000 0.513 348 W N 1.092 122.346 121.300 -0.077 0.000 2.488 348 W HA 0.110 4.770 4.660 0.000 0.000 0.304 348 W C 2.019 178.344 176.519 -0.324 0.000 1.175 348 W CA -0.604 56.472 57.345 -0.447 0.000 1.365 348 W CB -1.401 27.743 29.460 -0.528 0.000 1.131 348 W HN 0.806 nan 8.180 nan 0.000 0.520 349 F N 1.076 121.050 119.950 0.040 0.000 2.161 349 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 349 F C 1.945 177.757 175.800 0.021 0.000 1.089 349 F CA 1.472 59.485 58.000 0.021 0.000 1.282 349 F CB -0.513 38.509 39.000 0.036 0.000 1.010 349 F HN -0.295 nan 8.300 nan 0.000 0.485 350 I N 0.733 121.239 120.570 -0.107 0.000 2.406 350 I HA -0.211 3.959 4.170 -0.000 0.000 0.249 350 I C 2.438 178.480 176.117 -0.125 0.000 1.122 350 I CA 1.392 62.586 61.300 -0.175 0.000 1.431 350 I CB -1.571 36.419 38.000 -0.016 0.000 1.087 350 I HN 0.370 nan 8.210 nan 0.000 0.424 351 Q N 1.230 121.002 119.800 -0.047 0.000 2.049 351 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 351 Q C 2.032 178.024 176.000 -0.014 0.000 0.971 351 Q CA 2.154 57.953 55.803 -0.006 0.000 0.833 351 Q CB -0.717 28.056 28.738 0.060 0.000 0.896 351 Q HN 0.453 nan 8.270 nan 0.000 0.434 352 S N 0.189 115.867 115.700 -0.037 0.000 2.507 352 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 352 S C 1.683 176.256 174.600 -0.045 0.000 0.988 352 S CA 0.771 58.980 58.200 0.015 0.000 0.944 352 S CB -0.130 63.092 63.200 0.037 0.000 0.762 352 S HN 0.397 nan 8.310 nan 0.000 0.526 353 L N 1.443 122.566 121.223 -0.166 0.000 2.116 353 L HA 0.271 4.611 4.340 -0.000 0.000 0.200 353 L C 2.448 179.263 176.870 -0.092 0.000 1.084 353 L CA 1.230 55.951 54.840 -0.198 0.000 0.766 353 L CB -1.335 40.458 42.059 -0.443 0.000 0.930 353 L HN 0.355 nan 8.230 nan 0.000 0.453 354 C N 0.744 119.986 119.300 -0.095 0.000 2.391 354 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 354 C C 2.991 177.956 174.990 -0.041 0.000 1.217 354 C CA 0.920 59.901 59.018 -0.061 0.000 1.766 354 C CB -1.838 25.870 27.740 -0.053 0.000 2.046 354 C HN 0.716 nan 8.230 nan 0.000 0.475 355 A N -0.347 122.460 122.820 -0.023 0.000 2.019 355 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 355 A C 2.164 179.743 177.584 -0.008 0.000 1.164 355 A CA 1.691 53.722 52.037 -0.010 0.000 0.644 355 A CB -0.348 18.665 19.000 0.022 0.000 0.805 355 A HN 0.570 nan 8.150 nan 0.000 0.449 356 M N -1.060 118.560 119.600 0.033 0.000 2.357 356 M HA 0.166 4.646 4.480 -0.000 0.000 0.266 356 M C 1.766 178.118 176.300 0.086 0.000 1.095 356 M CA 0.934 56.307 55.300 0.122 0.000 1.156 356 M CB -0.926 31.788 32.600 0.190 0.000 1.365 356 M HN 0.345 nan 8.290 nan 0.000 0.447 357 L N -0.189 121.052 121.223 0.030 0.000 2.610 357 L HA -0.112 4.228 4.340 -0.000 0.000 0.232 357 L C 2.212 179.036 176.870 -0.078 0.000 1.149 357 L CA 0.464 55.291 54.840 -0.021 0.000 0.872 357 L CB -0.417 41.590 42.059 -0.088 0.000 0.992 357 L HN 0.192 nan 8.230 nan 0.000 0.447 358 K N -0.422 119.926 120.400 -0.087 0.000 2.137 358 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 358 K C 2.148 178.643 176.600 -0.174 0.000 1.052 358 K CA 0.923 57.144 56.287 -0.110 0.000 0.961 358 K CB 0.299 32.745 32.500 -0.090 0.000 0.741 358 K HN 0.175 nan 8.250 nan 0.000 0.452 359 Q N -1.256 118.364 119.800 -0.299 0.000 2.287 359 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 359 Q C 0.654 176.303 176.000 -0.585 0.000 0.946 359 Q CA 1.079 56.542 55.803 -0.566 0.000 0.868 359 Q CB 0.003 28.140 28.738 -1.002 0.000 0.967 359 Q HN 0.353 nan 8.270 nan 0.000 0.516 360 Y N 0.423 120.748 120.300 0.041 0.000 2.756 360 Y HA 0.537 5.087 4.550 -0.000 0.000 0.300 360 Y C 1.378 177.349 175.900 0.118 0.000 1.113 360 Y CA -0.203 57.946 58.100 0.081 0.000 1.291 360 Y CB -0.271 38.253 38.460 0.107 0.000 1.175 360 Y HN 0.099 nan 8.280 nan 0.000 0.534 361 A N 0.237 123.128 122.820 0.119 0.000 2.168 361 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 361 A C 1.400 179.149 177.584 0.275 0.000 1.152 361 A CA 1.598 53.705 52.037 0.116 0.000 0.716 361 A CB -0.219 18.747 19.000 -0.057 0.000 0.794 361 A HN 0.572 nan 8.150 nan 0.000 0.465 362 D N -2.579 117.903 120.400 0.137 0.000 2.538 362 D HA 0.068 4.708 4.640 -0.000 0.000 0.241 362 D C 0.600 176.831 176.300 -0.114 0.000 1.297 362 D CA -0.140 53.749 54.000 -0.185 0.000 0.804 362 D CB 0.071 40.613 40.800 -0.430 0.000 1.122 362 D HN 0.184 nan 8.370 nan 0.000 0.519 363 K N 0.557 121.067 120.400 0.182 0.000 2.262 363 K HA 0.299 4.619 4.320 -0.000 0.000 0.200 363 K C 1.336 178.154 176.600 0.363 0.000 1.058 363 K CA 0.238 56.668 56.287 0.238 0.000 0.974 363 K CB 1.225 33.911 32.500 0.309 0.000 0.910 363 K HN 0.169 nan 8.250 nan 0.000 0.484 364 L N 0.531 122.000 121.223 0.410 0.000 2.491 364 L HA 0.261 4.601 4.340 -0.000 0.000 0.264 364 L C 1.801 178.821 176.870 0.249 0.000 1.053 364 L CA -0.628 54.431 54.840 0.366 0.000 0.858 364 L CB 0.647 42.862 42.059 0.261 0.000 1.519 364 L HN 0.002 nan 8.230 nan 0.000 0.508 365 E N -0.150 119.996 120.200 -0.089 0.000 2.023 365 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 365 E C 0.388 176.880 176.600 -0.180 0.000 0.964 365 E CA 1.438 57.360 56.400 -0.796 0.000 0.845 365 E CB 0.470 29.700 29.700 -0.784 0.000 0.813 365 E HN 0.529 nan 8.360 nan 0.000 0.476 366 F N -1.851 117.985 119.950 -0.191 0.000 2.031 366 F HA 0.075 4.602 4.527 -0.000 0.000 0.406 366 F C 1.474 177.300 175.800 0.043 0.000 0.895 366 F CA -0.055 57.953 58.000 0.014 0.000 0.958 366 F CB -0.516 38.453 39.000 -0.052 0.000 1.278 366 F HN -0.038 nan 8.300 nan 0.000 0.523 367 M N 0.414 119.981 119.600 -0.055 0.000 2.200 367 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 367 M C 1.969 178.297 176.300 0.048 0.000 1.066 367 M CA 1.765 57.016 55.300 -0.082 0.000 1.127 367 M CB -1.624 30.959 32.600 -0.028 0.000 1.379 367 M HN 0.350 nan 8.290 nan 0.000 0.420 368 H N -0.377 118.667 119.070 -0.044 0.000 2.421 368 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 368 H C 2.112 177.411 175.328 -0.047 0.000 1.087 368 H CA 0.958 56.983 56.048 -0.038 0.000 1.330 368 H CB 0.271 30.021 29.762 -0.020 0.000 1.388 368 H HN 0.307 nan 8.280 nan 0.000 0.526 369 I N 0.561 121.203 120.570 0.121 0.000 2.141 369 I HA -0.250 3.920 4.170 -0.000 0.000 0.236 369 I C 2.166 178.293 176.117 0.016 0.000 1.071 369 I CA 0.833 62.193 61.300 0.100 0.000 1.345 369 I CB -0.359 37.776 38.000 0.224 0.000 1.066 369 I HN 0.177 nan 8.210 nan 0.000 0.406 370 L N 0.499 121.660 121.223 -0.103 0.000 2.270 370 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 370 L C 2.437 179.301 176.870 -0.011 0.000 1.107 370 L CA 1.329 56.098 54.840 -0.119 0.000 0.772 370 L CB -0.907 40.980 42.059 -0.286 0.000 0.902 370 L HN 0.374 nan 8.230 nan 0.000 0.439 371 T N -1.446 113.108 114.554 0.000 0.000 2.976 371 T HA -0.039 4.311 4.350 -0.000 0.000 0.257 371 T C 1.999 176.710 174.700 0.018 0.000 1.051 371 T CA 0.582 62.692 62.100 0.016 0.000 1.141 371 T CB 0.060 68.935 68.868 0.012 0.000 0.881 371 T HN 0.268 nan 8.240 nan 0.000 0.461 372 R N 0.534 121.034 120.500 0.000 0.000 2.148 372 R HA 0.031 4.371 4.340 -0.000 0.000 0.227 372 R C 2.255 178.591 176.300 0.061 0.000 1.103 372 R CA 0.636 56.738 56.100 0.004 0.000 0.983 372 R CB -0.332 29.939 30.300 -0.047 0.000 0.874 372 R HN 0.233 nan 8.270 nan 0.000 0.451 373 V N 1.225 121.181 119.914 0.070 0.000 2.427 373 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 373 V C 1.687 177.865 176.094 0.140 0.000 1.051 373 V CA 1.639 63.995 62.300 0.092 0.000 1.048 373 V CB -0.514 31.340 31.823 0.052 0.000 0.666 373 V HN 0.413 nan 8.190 nan 0.000 0.456 374 N N -0.418 118.358 118.700 0.127 0.000 2.120 374 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 374 N C 2.108 177.692 175.510 0.123 0.000 1.024 374 N CA 1.118 54.249 53.050 0.135 0.000 0.852 374 N CB -0.042 38.498 38.487 0.088 0.000 1.003 374 N HN 0.356 nan 8.380 nan 0.000 0.424 375 R N 1.541 122.098 120.500 0.094 0.000 2.057 375 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 375 R C 1.917 178.289 176.300 0.120 0.000 1.136 375 R CA 1.041 57.192 56.100 0.084 0.000 0.952 375 R CB -0.006 30.322 30.300 0.047 0.000 0.848 375 R HN -0.015 nan 8.270 nan 0.000 0.430 376 K N 0.176 120.658 120.400 0.137 0.000 2.589 376 K HA -0.078 4.242 4.320 -0.000 0.000 0.195 376 K C 0.791 177.603 176.600 0.353 0.000 1.040 376 K CA 0.858 57.261 56.287 0.193 0.000 0.950 376 K CB 0.319 32.932 32.500 0.187 0.000 0.781 376 K HN 0.115 nan 8.250 nan 0.000 0.486 377 V N -0.926 119.170 119.914 0.304 0.000 3.572 377 V HA 0.151 4.271 4.120 -0.000 0.000 0.260 377 V C 1.292 177.589 176.094 0.338 0.000 1.324 377 V CA 0.734 63.255 62.300 0.368 0.000 1.068 377 V CB 0.945 32.933 31.823 0.275 0.000 0.837 377 V HN 0.288 nan 8.190 nan 0.000 0.450 378 A N 0.811 123.768 122.820 0.228 0.000 2.337 378 A HA 0.083 4.403 4.320 -0.000 0.000 0.227 378 A C 1.277 178.932 177.584 0.119 0.000 1.259 378 A CA 0.070 52.209 52.037 0.170 0.000 0.870 378 A CB -0.770 18.300 19.000 0.117 0.000 0.927 378 A HN 0.732 nan 8.150 nan 0.000 0.497 379 E N -0.509 119.651 120.200 -0.065 0.000 2.974 379 E HA -0.091 4.259 4.350 -0.000 0.000 0.204 379 E C -0.671 175.489 176.600 -0.733 0.000 1.425 379 E CA 0.410 56.616 56.400 -0.323 0.000 1.136 379 E CB -1.098 28.378 29.700 -0.373 0.000 1.119 379 E HN 0.549 nan 8.360 nan 0.000 0.567 380 F N -1.270 118.484 119.950 -0.327 0.000 2.715 380 F HA 0.271 4.798 4.527 -0.000 0.000 0.318 380 F C 0.120 175.502 175.800 -0.695 0.000 1.141 380 F CA -1.633 55.937 58.000 -0.715 0.000 0.950 380 F CB 1.030 39.440 39.000 -0.984 0.000 1.374 380 F HN 0.026 nan 8.300 nan 0.000 0.477 381 H N 1.111 120.264 119.070 0.138 0.000 2.815 381 H HA 0.440 4.996 4.556 -0.000 0.000 0.350 381 H C 0.420 175.773 175.328 0.041 0.000 1.080 381 H CA 0.561 56.649 56.048 0.067 0.000 1.433 381 H CB 0.719 30.512 29.762 0.052 0.000 1.432 381 H HN 0.865 nan 8.280 nan 0.000 0.592 382 A N 2.892 125.248 122.820 -0.773 0.000 2.996 382 A HA -0.168 4.152 4.320 -0.000 0.000 0.257 382 A C -0.135 177.324 177.584 -0.208 0.000 1.394 382 A CA 0.745 52.456 52.037 -0.544 0.000 0.820 382 A CB -2.064 16.655 19.000 -0.469 0.000 1.054 382 A HN 0.534 nan 8.150 nan 0.000 0.619 383 K N 0.559 120.849 120.400 -0.183 0.000 2.130 383 K HA 0.615 4.935 4.320 -0.000 0.000 0.268 383 K C 0.380 176.967 176.600 -0.022 0.000 0.983 383 K CA -0.432 55.852 56.287 -0.005 0.000 0.893 383 K CB 1.107 33.775 32.500 0.281 0.000 1.066 383 K HN 0.392 nan 8.250 nan 0.000 0.450 384 K N 1.306 121.807 120.400 0.167 0.000 2.267 384 K HA 0.357 4.677 4.320 -0.000 0.000 0.236 384 K C -0.268 176.573 176.600 0.401 0.000 1.030 384 K CA -0.668 55.776 56.287 0.262 0.000 0.930 384 K CB 1.192 33.808 32.500 0.194 0.000 1.182 384 K HN 0.603 nan 8.250 nan 0.000 0.474 385 Q N 0.504 120.569 119.800 0.442 0.000 2.377 385 Q HA 0.542 4.882 4.340 -0.000 0.000 0.279 385 Q C -1.889 174.267 176.000 0.260 0.000 1.049 385 Q CA -0.751 55.280 55.803 0.381 0.000 0.825 385 Q CB 1.903 30.900 28.738 0.431 0.000 1.401 385 Q HN 0.464 nan 8.270 nan 0.000 0.404 386 I N 4.140 124.786 120.570 0.128 0.000 2.534 386 I HA 0.488 4.658 4.170 -0.000 0.000 0.286 386 I C -2.760 173.355 176.117 -0.003 0.000 1.094 386 I CA -2.121 59.218 61.300 0.065 0.000 1.055 386 I CB 2.138 40.138 38.000 -0.000 0.000 1.225 386 I HN 0.539 nan 8.210 nan 0.000 0.435 387 P HA 0.145 nan 4.420 nan 0.000 0.272 387 P C -1.270 175.996 177.300 -0.057 0.000 1.254 387 P CA -0.341 62.715 63.100 -0.074 0.000 0.795 387 P CB 0.444 32.185 31.700 0.068 0.000 1.022 388 C N 2.186 121.451 119.300 -0.058 0.000 2.442 388 C HA 0.508 4.968 4.460 -0.000 0.000 0.335 388 C C -0.469 174.576 174.990 0.091 0.000 1.134 388 C CA -0.516 58.497 59.018 -0.008 0.000 1.344 388 C CB -1.271 26.427 27.740 -0.070 0.000 1.956 388 C HN 0.394 nan 8.230 nan 0.000 0.438 389 I N 7.503 128.118 120.570 0.076 0.000 2.268 389 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 389 I C 0.371 176.555 176.117 0.112 0.000 1.125 389 I CA -0.003 61.360 61.300 0.104 0.000 1.236 389 I CB 0.388 38.420 38.000 0.053 0.000 1.469 389 I HN 0.382 nan 8.210 nan 0.000 0.512 393 M N 3.691 123.407 119.600 0.194 0.000 2.331 393 M HA 0.271 4.751 4.480 -0.000 0.000 0.266 393 M C 0.228 176.605 176.300 0.128 0.000 1.055 393 M CA 0.097 55.498 55.300 0.168 0.000 1.048 393 M CB -0.304 32.442 32.600 0.244 0.000 1.460 393 M HN 0.540 nan 8.290 nan 0.000 0.519 394 L N 2.134 123.427 121.223 0.115 0.000 2.640 394 L HA -0.126 4.214 4.340 -0.000 0.000 0.300 394 L C 1.163 178.064 176.870 0.051 0.000 1.259 394 L CA 0.625 55.505 54.840 0.067 0.000 0.879 394 L CB -0.133 41.960 42.059 0.056 0.000 1.125 394 L HN 0.381 nan 8.230 nan 0.000 0.507 395 T N -1.412 113.160 114.554 0.031 0.000 3.174 395 T HA 0.382 4.732 4.350 -0.000 0.000 0.269 395 T C 0.109 174.815 174.700 0.010 0.000 1.017 395 T CA -0.463 61.652 62.100 0.024 0.000 0.899 395 T CB 0.188 69.070 68.868 0.024 0.000 1.077 395 T HN 0.607 nan 8.240 nan 0.000 0.552 396 K N 0.169 120.571 120.400 0.003 0.000 2.580 396 K HA 0.465 4.785 4.320 -0.000 0.000 0.288 396 K C -1.224 175.369 176.600 -0.011 0.000 1.041 396 K CA -0.988 55.297 56.287 -0.004 0.000 0.855 396 K CB 1.571 34.061 32.500 -0.017 0.000 1.543 396 K HN 0.065 nan 8.250 nan 0.000 0.388 397 E N 0.525 120.723 120.200 -0.003 0.000 2.280 397 E HA 0.507 4.857 4.350 -0.000 0.000 0.261 397 E C -1.127 175.428 176.600 -0.075 0.000 1.088 397 E CA -0.724 55.665 56.400 -0.019 0.000 0.915 397 E CB 1.294 31.055 29.700 0.102 0.000 1.141 397 E HN 0.203 nan 8.360 nan 0.000 0.433 398 L N 1.773 122.864 121.223 -0.221 0.000 2.410 398 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 398 L C -1.798 174.730 176.870 -0.570 0.000 0.983 398 L CA -0.558 54.056 54.840 -0.377 0.000 0.822 398 L CB 1.002 42.769 42.059 -0.485 0.000 1.285 398 L HN 0.586 nan 8.230 nan 0.000 0.409 399 Y N 4.116 124.117 120.300 -0.500 0.000 2.484 399 Y HA 0.262 4.812 4.550 -0.000 0.000 0.348 399 Y C -0.468 175.038 175.900 -0.657 0.000 1.103 399 Y CA -0.632 57.175 58.100 -0.489 0.000 1.317 399 Y CB 0.635 38.776 38.460 -0.532 0.000 1.096 399 Y HN 0.392 nan 8.280 nan 0.000 0.568 400 F N 3.946 123.814 119.950 -0.137 0.000 2.406 400 F HA 0.019 4.546 4.527 -0.000 0.000 0.345 400 F C 0.034 175.907 175.800 0.123 0.000 1.218 400 F CA 0.178 58.155 58.000 -0.039 0.000 1.209 400 F CB -1.783 37.238 39.000 0.036 0.000 1.679 400 F HN 0.411 nan 8.300 nan 0.000 0.677 401 Y N 0.000 120.396 120.300 0.160 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 401 Y CB 0.000 38.535 38.460 0.126 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758