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 3f9k_1_O DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELASLQVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKFKNM FLVGEGDSVL EVLF 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 347 S HA 0.000 nan 4.470 nan 0.000 0.327 347 S C 0.000 174.620 174.600 0.033 0.000 1.055 347 S CA 0.000 58.222 58.200 0.036 0.000 1.107 347 S CB 0.000 63.215 63.200 0.025 0.000 0.593 348 M N 2.404 122.026 119.600 0.036 0.000 2.287 348 M HA 0.304 4.784 4.480 -0.000 0.000 0.266 348 M C 1.023 177.341 176.300 0.031 0.000 1.079 348 M CA 2.174 57.486 55.300 0.020 0.000 1.146 348 M CB -0.499 32.112 32.600 0.018 0.000 1.374 348 M HN 0.189 nan 8.290 nan 0.000 0.435 349 D N -0.113 120.357 120.400 0.116 0.000 2.149 349 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 349 D C 2.118 178.562 176.300 0.241 0.000 0.990 349 D CA 1.969 56.136 54.000 0.279 0.000 0.839 349 D CB -0.223 40.710 40.800 0.221 0.000 0.948 349 D HN 0.600 nan 8.370 nan 0.000 0.460 350 S N -0.512 115.261 115.700 0.122 0.000 2.425 350 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 350 S C 1.943 176.583 174.600 0.066 0.000 1.024 350 S CA 0.105 58.361 58.200 0.095 0.000 0.951 350 S CB 0.052 63.288 63.200 0.061 0.000 0.796 350 S HN 0.015 nan 8.310 nan 0.000 0.498 351 R N 1.198 121.720 120.500 0.037 0.000 2.096 351 R HA 0.119 4.459 4.340 -0.000 0.000 0.235 351 R C 2.099 178.396 176.300 -0.005 0.000 1.127 351 R CA 1.162 57.269 56.100 0.012 0.000 0.968 351 R CB -0.744 29.555 30.300 -0.000 0.000 0.861 351 R HN 0.502 nan 8.270 nan 0.000 0.440 352 L N 0.058 121.246 121.223 -0.058 0.000 2.095 352 L HA -0.118 4.222 4.340 -0.000 0.000 0.204 352 L C 2.548 179.434 176.870 0.027 0.000 1.080 352 L CA 1.048 55.800 54.840 -0.146 0.000 0.759 352 L CB -0.383 41.285 42.059 -0.651 0.000 0.914 352 L HN 0.184 nan 8.230 nan 0.000 0.439 353 Q N -0.377 119.515 119.800 0.153 0.000 2.135 353 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 353 Q C 2.337 178.415 176.000 0.129 0.000 0.981 353 Q CA 1.446 57.371 55.803 0.202 0.000 0.856 353 Q CB -0.129 28.715 28.738 0.176 0.000 0.902 353 Q HN 0.317 nan 8.270 nan 0.000 0.425 354 R N 0.503 121.052 120.500 0.081 0.000 2.073 354 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 354 R C 2.149 178.479 176.300 0.049 0.000 1.134 354 R CA 1.261 57.391 56.100 0.050 0.000 0.952 354 R CB -0.203 30.118 30.300 0.035 0.000 0.850 354 R HN 0.300 nan 8.270 nan 0.000 0.433 355 I N -0.830 119.774 120.570 0.057 0.000 2.179 355 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 355 I C 2.575 178.751 176.117 0.098 0.000 1.088 355 I CA 1.386 62.721 61.300 0.059 0.000 1.357 355 I CB -0.680 37.348 38.000 0.048 0.000 1.051 355 I HN 0.392 nan 8.210 nan 0.000 0.409 356 H N 1.169 120.244 119.070 0.008 0.000 2.319 356 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 356 H C 2.297 177.626 175.328 0.001 0.000 1.092 356 H CA 1.596 57.650 56.048 0.009 0.000 1.302 356 H CB 0.257 30.038 29.762 0.031 0.000 1.373 356 H HN 0.358 nan 8.280 nan 0.000 0.497 357 A N 1.205 123.996 122.820 -0.048 0.000 1.908 357 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 357 A C 2.305 179.839 177.584 -0.083 0.000 1.181 357 A CA 1.640 53.610 52.037 -0.111 0.000 0.627 357 A CB -0.428 18.548 19.000 -0.040 0.000 0.818 357 A HN 0.473 nan 8.150 nan 0.000 0.445 358 E N -0.005 120.176 120.200 -0.032 0.000 2.070 358 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 358 E C 1.988 178.565 176.600 -0.040 0.000 1.004 358 E CA 1.434 57.820 56.400 -0.024 0.000 0.805 358 E CB -0.407 29.294 29.700 0.001 0.000 0.744 358 E HN 0.732 nan 8.360 nan 0.000 0.451 359 I N 0.596 121.144 120.570 -0.036 0.000 2.142 359 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 359 I C 2.444 178.498 176.117 -0.105 0.000 1.078 359 I CA 1.285 62.556 61.300 -0.049 0.000 1.343 359 I CB -0.233 37.769 38.000 0.003 0.000 1.046 359 I HN 0.007 nan 8.210 nan 0.000 0.405 360 K N 0.872 121.179 120.400 -0.155 0.000 2.044 360 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 360 K C 1.842 178.369 176.600 -0.122 0.000 1.049 360 K CA 1.674 57.858 56.287 -0.171 0.000 0.927 360 K CB -0.232 32.124 32.500 -0.241 0.000 0.713 360 K HN 0.235 nan 8.250 nan 0.000 0.443 361 N N -0.100 118.541 118.700 -0.098 0.000 2.309 361 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 361 N C 1.317 176.793 175.510 -0.055 0.000 1.018 361 N CA 1.454 54.464 53.050 -0.067 0.000 0.876 361 N CB -0.113 38.343 38.487 -0.051 0.000 0.972 361 N HN 0.246 nan 8.380 nan 0.000 0.434 362 S N -0.667 114.995 115.700 -0.062 0.000 2.593 362 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 362 S C 1.354 175.910 174.600 -0.073 0.000 0.966 362 S CA -0.001 58.170 58.200 -0.049 0.000 0.914 362 S CB 0.017 63.194 63.200 -0.038 0.000 0.776 362 S HN 0.185 nan 8.310 nan 0.000 0.523 363 L N 0.391 121.545 121.223 -0.115 0.000 2.906 363 L HA 0.308 4.648 4.340 -0.000 0.000 0.255 363 L C -0.023 176.789 176.870 -0.097 0.000 1.166 363 L CA -0.346 54.392 54.840 -0.169 0.000 0.977 363 L CB 0.193 42.058 42.059 -0.323 0.000 1.313 363 L HN 0.051 nan 8.230 nan 0.000 0.549 364 K N 1.059 121.423 120.400 -0.059 0.000 2.489 364 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 364 K C 1.215 177.814 176.600 -0.002 0.000 1.000 364 K CA 0.105 56.373 56.287 -0.032 0.000 1.012 364 K CB 1.604 34.088 32.500 -0.027 0.000 0.903 364 K HN 0.127 nan 8.250 nan 0.000 0.485 365 I N 1.469 122.044 120.570 0.010 0.000 2.361 365 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 365 I C 1.166 177.301 176.117 0.029 0.000 1.133 365 I CA 1.387 62.707 61.300 0.032 0.000 1.413 365 I CB -0.254 37.764 38.000 0.030 0.000 1.073 365 I HN 0.596 nan 8.210 nan 0.000 0.424 366 D N -0.445 119.965 120.400 0.016 0.000 2.491 366 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 366 D C 0.214 176.521 176.300 0.012 0.000 1.183 366 D CA -0.028 53.980 54.000 0.014 0.000 0.827 366 D CB -0.427 40.378 40.800 0.008 0.000 0.989 366 D HN 0.222 nan 8.370 nan 0.000 0.494 367 N N 0.723 119.432 118.700 0.015 0.000 3.091 367 N HA -0.004 4.736 4.740 -0.000 0.000 0.185 367 N C -1.522 173.997 175.510 0.015 0.000 1.398 367 N CA -0.390 52.666 53.050 0.011 0.000 0.938 367 N CB 0.255 38.742 38.487 0.001 0.000 1.605 367 N HN 0.050 nan 8.380 nan 0.000 0.597 368 L N 2.031 123.276 121.223 0.035 0.000 2.315 368 L HA 0.422 4.762 4.340 -0.000 0.000 0.283 368 L C -0.313 176.583 176.870 0.045 0.000 1.089 368 L CA 0.520 55.393 54.840 0.055 0.000 0.833 368 L CB 0.638 42.761 42.059 0.107 0.000 1.170 368 L HN 0.185 nan 8.230 nan 0.000 0.442 369 D N 4.005 124.424 120.400 0.031 0.000 2.412 369 D HA 0.147 4.787 4.640 -0.000 0.000 0.276 369 D C 1.014 177.335 176.300 0.035 0.000 1.196 369 D CA -0.232 53.785 54.000 0.028 0.000 0.905 369 D CB 0.965 41.773 40.800 0.012 0.000 1.081 369 D HN 0.367 nan 8.370 nan 0.000 0.502 370 V N 3.282 123.234 119.914 0.062 0.000 2.282 370 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 370 V C 2.023 178.148 176.094 0.053 0.000 1.057 370 V CA 1.973 64.321 62.300 0.080 0.000 1.032 370 V CB -0.610 31.274 31.823 0.102 0.000 0.645 370 V HN 0.517 nan 8.190 nan 0.000 0.447 371 N N -0.369 118.355 118.700 0.040 0.000 2.120 371 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 371 N C 2.057 177.581 175.510 0.023 0.000 1.024 371 N CA 1.291 54.359 53.050 0.030 0.000 0.852 371 N CB -0.276 38.226 38.487 0.024 0.000 1.003 371 N HN 0.380 nan 8.380 nan 0.000 0.424 372 R N 0.657 121.168 120.500 0.017 0.000 2.103 372 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 372 R C 2.300 178.604 176.300 0.008 0.000 1.142 372 R CA 1.468 57.574 56.100 0.010 0.000 0.960 372 R CB -0.684 29.618 30.300 0.004 0.000 0.858 372 R HN 0.366 nan 8.270 nan 0.000 0.439 373 C N 0.197 119.501 119.300 0.006 0.000 2.453 373 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 373 C C 2.567 177.567 174.990 0.017 0.000 1.262 373 C CA 0.590 59.608 59.018 -0.001 0.000 1.718 373 C CB -0.882 26.848 27.740 -0.017 0.000 2.031 373 C HN 0.586 nan 8.230 nan 0.000 0.480 374 I N 0.646 121.233 120.570 0.029 0.000 2.179 374 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 374 I C 2.571 178.705 176.117 0.029 0.000 1.088 374 I CA 1.885 63.206 61.300 0.035 0.000 1.357 374 I CB -0.792 37.231 38.000 0.039 0.000 1.051 374 I HN 0.470 nan 8.210 nan 0.000 0.409 375 E N 1.094 121.307 120.200 0.023 0.000 2.070 375 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 375 E C 2.345 178.958 176.600 0.021 0.000 1.004 375 E CA 1.516 57.927 56.400 0.020 0.000 0.805 375 E CB -0.240 29.470 29.700 0.015 0.000 0.744 375 E HN 0.535 nan 8.360 nan 0.000 0.451 376 A N 1.040 123.873 122.820 0.021 0.000 1.902 376 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 376 A C 2.188 179.794 177.584 0.038 0.000 1.181 376 A CA 1.091 53.144 52.037 0.026 0.000 0.623 376 A CB -0.598 18.415 19.000 0.022 0.000 0.818 376 A HN 0.144 nan 8.150 nan 0.000 0.443 377 L N -0.664 120.583 121.223 0.041 0.000 2.056 377 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 377 L C 2.098 178.997 176.870 0.048 0.000 1.078 377 L CA 1.434 56.307 54.840 0.054 0.000 0.749 377 L CB -0.650 41.443 42.059 0.056 0.000 0.901 377 L HN 0.321 nan 8.230 nan 0.000 0.433 378 D N -0.200 120.221 120.400 0.034 0.000 2.117 378 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 378 D C 1.990 178.302 176.300 0.019 0.000 0.987 378 D CA 1.133 55.147 54.000 0.024 0.000 0.829 378 D CB 0.029 40.841 40.800 0.019 0.000 0.961 378 D HN 0.357 nan 8.370 nan 0.000 0.460 379 E N 0.104 120.316 120.200 0.021 0.000 2.058 379 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 379 E C 2.125 178.737 176.600 0.020 0.000 0.997 379 E CA 0.698 57.108 56.400 0.017 0.000 0.801 379 E CB -0.104 29.607 29.700 0.018 0.000 0.746 379 E HN 0.091 nan 8.360 nan 0.000 0.450 380 L N 0.770 122.015 121.223 0.038 0.000 2.083 380 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 380 L C 2.207 179.101 176.870 0.039 0.000 1.083 380 L CA 2.119 56.993 54.840 0.058 0.000 0.752 380 L CB -0.704 41.418 42.059 0.105 0.000 0.899 380 L HN 0.183 nan 8.230 nan 0.000 0.433 381 A N -0.880 121.955 122.820 0.026 0.000 1.978 381 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 381 A C 2.162 179.725 177.584 -0.035 0.000 1.170 381 A CA 1.637 53.668 52.037 -0.010 0.000 0.636 381 A CB -0.938 18.063 19.000 0.001 0.000 0.810 381 A HN 0.659 nan 8.150 nan 0.000 0.448 382 S N -0.946 114.743 115.700 -0.020 0.000 2.622 382 S HA 0.543 5.013 4.470 -0.000 0.000 0.236 382 S C 0.006 174.588 174.600 -0.029 0.000 0.956 382 S CA -0.562 57.622 58.200 -0.026 0.000 0.971 382 S CB -0.539 62.652 63.200 -0.015 0.000 0.782 382 S HN 0.298 nan 8.310 nan 0.000 0.468 383 L N 1.288 122.490 121.223 -0.035 0.000 2.329 383 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 383 L C -0.043 176.790 176.870 -0.061 0.000 1.014 383 L CA -0.860 53.960 54.840 -0.035 0.000 0.814 383 L CB 1.647 43.696 42.059 -0.015 0.000 1.257 383 L HN 0.109 nan 8.230 nan 0.000 0.424 384 Q N 2.254 122.021 119.800 -0.054 0.000 2.381 384 Q HA 0.237 4.577 4.340 -0.000 0.000 0.243 384 Q C -1.085 174.879 176.000 -0.059 0.000 1.154 384 Q CA -0.058 55.704 55.803 -0.067 0.000 0.899 384 Q CB 0.497 29.203 28.738 -0.052 0.000 1.396 384 Q HN 0.395 nan 8.270 nan 0.000 0.485 385 V N 4.081 123.946 119.914 -0.082 0.000 2.333 385 V HA 0.312 4.432 4.120 -0.000 0.000 0.274 385 V C 0.444 176.506 176.094 -0.053 0.000 1.028 385 V CA -0.746 61.533 62.300 -0.034 0.000 0.851 385 V CB 0.917 32.764 31.823 0.041 0.000 1.000 385 V HN 0.842 nan 8.190 nan 0.000 0.456 386 T N 2.178 116.718 114.554 -0.024 0.000 2.898 386 T HA 0.234 4.584 4.350 -0.000 0.000 0.301 386 T C 1.242 175.928 174.700 -0.023 0.000 1.049 386 T CA -0.143 61.934 62.100 -0.037 0.000 1.095 386 T CB 0.912 69.772 68.868 -0.014 0.000 0.976 386 T HN 0.700 nan 8.240 nan 0.000 0.539 387 M N 1.582 121.131 119.600 -0.085 0.000 2.358 387 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 387 M C 2.085 178.435 176.300 0.083 0.000 1.064 387 M CA 1.303 56.529 55.300 -0.124 0.000 1.093 387 M CB -0.308 32.134 32.600 -0.264 0.000 1.401 387 M HN 0.773 nan 8.290 nan 0.000 0.440 388 Q N 0.264 120.108 119.800 0.074 0.000 2.123 388 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 388 Q C 1.688 177.762 176.000 0.123 0.000 0.966 388 Q CA 1.529 57.394 55.803 0.104 0.000 0.845 388 Q CB -0.816 27.962 28.738 0.066 0.000 0.907 388 Q HN 0.694 nan 8.270 nan 0.000 0.439 389 Q N 0.832 120.699 119.800 0.111 0.000 2.167 389 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 389 Q C 2.146 178.280 176.000 0.224 0.000 0.970 389 Q CA 1.347 57.236 55.803 0.144 0.000 0.855 389 Q CB -0.175 28.620 28.738 0.095 0.000 0.911 389 Q HN 0.528 nan 8.270 nan 0.000 0.438 390 A N 0.650 123.605 122.820 0.225 0.000 1.972 390 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 390 A C 1.896 179.655 177.584 0.291 0.000 1.169 390 A CA 1.276 53.487 52.037 0.290 0.000 0.635 390 A CB -0.338 18.892 19.000 0.383 0.000 0.810 390 A HN 0.317 nan 8.150 nan 0.000 0.446 391 Q N -0.710 119.253 119.800 0.272 0.000 2.124 391 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 391 Q C 2.152 178.188 176.000 0.060 0.000 0.977 391 Q CA 1.469 57.373 55.803 0.169 0.000 0.850 391 Q CB -0.057 28.770 28.738 0.148 0.000 0.901 391 Q HN 0.449 nan 8.270 nan 0.000 0.429 392 K N 0.032 120.457 120.400 0.042 0.000 2.148 392 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 392 K C 0.450 176.879 176.600 -0.284 0.000 1.050 392 K CA 1.011 57.212 56.287 -0.145 0.000 0.942 392 K CB 0.151 32.509 32.500 -0.235 0.000 0.724 392 K HN 0.413 nan 8.250 nan 0.000 0.446 393 H N 0.183 119.228 119.070 -0.041 0.000 2.655 393 H HA 0.050 4.606 4.556 -0.000 0.000 0.309 393 H C 0.981 176.206 175.328 -0.172 0.000 1.180 393 H CA -0.015 55.964 56.048 -0.114 0.000 1.087 393 H CB 0.332 30.017 29.762 -0.128 0.000 1.494 393 H HN 0.060 nan 8.280 nan 0.000 0.515 394 T N 0.352 114.869 114.554 -0.061 0.000 2.833 394 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 394 T C 1.792 176.435 174.700 -0.094 0.000 1.054 394 T CA 1.287 63.345 62.100 -0.069 0.000 1.135 394 T CB 0.206 69.039 68.868 -0.058 0.000 0.869 394 T HN 0.542 nan 8.240 nan 0.000 0.466 395 E N 0.385 120.516 120.200 -0.114 0.000 2.110 395 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 395 E C 2.153 178.598 176.600 -0.257 0.000 0.988 395 E CA 1.067 57.405 56.400 -0.103 0.000 0.804 395 E CB -0.223 29.465 29.700 -0.021 0.000 0.745 395 E HN 0.514 nan 8.360 nan 0.000 0.458 396 M N 0.805 120.057 119.600 -0.579 0.000 2.132 396 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 396 M C 2.142 178.259 176.300 -0.305 0.000 1.065 396 M CA 1.406 56.215 55.300 -0.817 0.000 1.122 396 M CB -0.032 32.133 32.600 -0.724 0.000 1.365 396 M HN 0.069 nan 8.290 nan 0.000 0.411 397 I N -0.195 120.220 120.570 -0.259 0.000 2.163 397 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 397 I C 2.201 178.358 176.117 0.067 0.000 1.085 397 I CA 1.715 62.937 61.300 -0.131 0.000 1.347 397 I CB -0.894 37.037 38.000 -0.116 0.000 1.044 397 I HN 0.347 nan 8.210 nan 0.000 0.408 398 T N 0.139 114.710 114.554 0.028 0.000 2.652 398 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 398 T C 1.912 176.632 174.700 0.034 0.000 1.039 398 T CA 2.237 64.365 62.100 0.046 0.000 1.153 398 T CB -0.433 68.451 68.868 0.027 0.000 0.863 398 T HN 0.383 nan 8.240 nan 0.000 0.428 399 T N 2.462 117.048 114.554 0.054 0.000 2.699 399 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 399 T C 1.961 176.690 174.700 0.048 0.000 1.036 399 T CA 0.978 63.131 62.100 0.089 0.000 1.147 399 T CB -0.520 68.499 68.868 0.252 0.000 0.862 399 T HN 0.249 nan 8.240 nan 0.000 0.446 400 L N 0.582 121.841 121.223 0.060 0.000 1.989 400 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 400 L C 2.747 179.622 176.870 0.009 0.000 1.071 400 L CA 1.618 56.510 54.840 0.087 0.000 0.749 400 L CB -0.535 41.632 42.059 0.180 0.000 0.890 400 L HN 0.238 nan 8.230 nan 0.000 0.431 401 K N 0.619 120.966 120.400 -0.087 0.000 2.074 401 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 401 K C 2.249 178.730 176.600 -0.200 0.000 1.048 401 K CA 1.771 57.808 56.287 -0.415 0.000 0.926 401 K CB -0.038 32.182 32.500 -0.467 0.000 0.713 401 K HN 0.128 nan 8.250 nan 0.000 0.444 402 K N 1.198 121.548 120.400 -0.084 0.000 2.002 402 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 402 K C 2.041 178.637 176.600 -0.007 0.000 1.048 402 K CA 1.874 58.139 56.287 -0.037 0.000 0.930 402 K CB -0.283 32.210 32.500 -0.012 0.000 0.714 402 K HN 0.425 nan 8.250 nan 0.000 0.438 403 I N -1.975 118.594 120.570 -0.002 0.000 3.444 403 I HA -0.032 4.138 4.170 -0.000 0.000 0.287 403 I C 1.364 177.534 176.117 0.087 0.000 1.302 403 I CA 0.419 61.742 61.300 0.039 0.000 1.368 403 I CB -0.182 37.799 38.000 -0.031 0.000 1.048 403 I HN 0.017 nan 8.210 nan 0.000 0.487 404 R N 1.550 122.068 120.500 0.031 0.000 2.200 404 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 404 R C 1.546 177.878 176.300 0.054 0.000 1.127 404 R CA 1.249 57.367 56.100 0.030 0.000 0.989 404 R CB -0.193 30.084 30.300 -0.038 0.000 0.869 404 R HN 0.470 nan 8.270 nan 0.000 0.459 405 R N -0.993 119.550 120.500 0.072 0.000 2.509 405 R HA 0.090 4.430 4.340 -0.000 0.000 0.300 405 R C -0.508 175.869 176.300 0.127 0.000 0.985 405 R CA -0.362 55.781 56.100 0.071 0.000 1.092 405 R CB 0.398 30.724 30.300 0.043 0.000 1.237 405 R HN -0.007 nan 8.270 nan 0.000 0.546 406 F N 2.332 122.280 119.950 -0.003 0.000 2.685 406 F HA 0.077 4.604 4.527 -0.000 0.000 0.349 406 F C 1.299 177.100 175.800 0.003 0.000 1.294 406 F CA -0.452 57.548 58.000 0.001 0.000 1.201 406 F CB 0.243 39.246 39.000 0.005 0.000 1.615 406 F HN -0.261 nan 8.300 nan 0.000 0.674 407 K N 2.334 122.601 120.400 -0.222 0.000 2.360 407 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 407 K C 1.821 178.212 176.600 -0.347 0.000 1.046 407 K CA 0.919 57.078 56.287 -0.212 0.000 0.940 407 K CB -0.444 31.973 32.500 -0.137 0.000 0.748 407 K HN 0.475 nan 8.250 nan 0.000 0.465 408 V N -0.541 118.931 119.914 -0.736 0.000 2.407 408 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 408 V C 0.996 176.863 176.094 -0.378 0.000 1.055 408 V CA 1.579 63.470 62.300 -0.682 0.000 1.049 408 V CB -0.234 30.920 31.823 -1.115 0.000 0.662 408 V HN 0.321 nan 8.190 nan 0.000 0.455 409 S N -1.089 114.433 115.700 -0.297 0.000 2.707 409 S HA 0.269 4.739 4.470 -0.000 0.000 0.312 409 S C 0.654 175.269 174.600 0.025 0.000 1.116 409 S CA -0.665 57.526 58.200 -0.015 0.000 1.078 409 S CB 1.454 64.752 63.200 0.163 0.000 0.997 409 S HN 0.255 nan 8.310 nan 0.000 0.477 410 Q N 3.039 122.840 119.800 0.002 0.000 2.096 410 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 410 Q C 2.035 178.061 176.000 0.043 0.000 0.982 410 Q CA 1.726 57.539 55.803 0.016 0.000 0.850 410 Q CB -0.404 28.337 28.738 0.005 0.000 0.901 410 Q HN 0.736 nan 8.270 nan 0.000 0.422 411 V N 1.043 120.987 119.914 0.050 0.000 2.295 411 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 411 V C 2.376 178.517 176.094 0.077 0.000 1.049 411 V CA 1.467 63.800 62.300 0.056 0.000 1.024 411 V CB -0.553 31.299 31.823 0.049 0.000 0.648 411 V HN 0.296 nan 8.190 nan 0.000 0.447 412 I N -0.752 119.886 120.570 0.113 0.000 2.208 412 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 412 I C 2.535 178.730 176.117 0.129 0.000 1.097 412 I CA 1.866 63.248 61.300 0.138 0.000 1.363 412 I CB -0.324 37.814 38.000 0.230 0.000 1.051 412 I HN 0.307 nan 8.210 nan 0.000 0.413 413 M N 0.032 119.711 119.600 0.131 0.000 2.067 413 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 413 M C 2.329 178.675 176.300 0.078 0.000 1.069 413 M CA 1.887 57.249 55.300 0.102 0.000 1.117 413 M CB -0.511 32.135 32.600 0.077 0.000 1.334 413 M HN 0.183 nan 8.290 nan 0.000 0.407 414 E N 0.635 120.875 120.200 0.066 0.000 2.038 414 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 414 E C 1.925 178.563 176.600 0.062 0.000 1.000 414 E CA 1.590 58.024 56.400 0.055 0.000 0.803 414 E CB 0.113 29.839 29.700 0.044 0.000 0.750 414 E HN 0.391 nan 8.360 nan 0.000 0.448 415 K N 0.043 120.482 120.400 0.065 0.000 2.025 415 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 415 K C 2.494 179.147 176.600 0.089 0.000 1.049 415 K CA 1.519 57.846 56.287 0.067 0.000 0.933 415 K CB -0.208 32.329 32.500 0.061 0.000 0.714 415 K HN 0.161 nan 8.250 nan 0.000 0.438 416 S N 0.449 116.207 115.700 0.097 0.000 2.382 416 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 416 S C 2.070 176.761 174.600 0.152 0.000 1.027 416 S CA 1.676 59.948 58.200 0.121 0.000 0.991 416 S CB -0.632 62.625 63.200 0.095 0.000 0.823 416 S HN 0.147 nan 8.310 nan 0.000 0.469 417 T N 3.024 117.650 114.554 0.121 0.000 2.643 417 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 417 T C 1.849 176.650 174.700 0.169 0.000 1.045 417 T CA 1.655 63.838 62.100 0.138 0.000 1.155 417 T CB -0.494 68.429 68.868 0.093 0.000 0.863 417 T HN 0.312 nan 8.240 nan 0.000 0.420 418 M N 0.826 120.493 119.600 0.111 0.000 2.073 418 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 418 M C 2.180 178.530 176.300 0.084 0.000 1.070 418 M CA 1.707 57.053 55.300 0.077 0.000 1.103 418 M CB -0.993 31.635 32.600 0.046 0.000 1.321 418 M HN 0.210 nan 8.290 nan 0.000 0.405 419 L N -0.148 121.148 121.223 0.123 0.000 2.017 419 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 419 L C 2.454 179.497 176.870 0.289 0.000 1.073 419 L CA 1.925 56.858 54.840 0.155 0.000 0.745 419 L CB -1.640 40.542 42.059 0.205 0.000 0.894 419 L HN 0.474 nan 8.230 nan 0.000 0.432 420 Y N 0.277 120.697 120.300 0.201 0.000 2.165 420 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 420 Y C 2.387 178.382 175.900 0.158 0.000 1.155 420 Y CA 1.973 60.204 58.100 0.219 0.000 1.164 420 Y CB -0.155 38.383 38.460 0.131 0.000 0.978 420 Y HN 0.324 nan 8.280 nan 0.000 0.513 421 N N 0.870 119.630 118.700 0.100 0.000 2.166 421 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 421 N C 1.850 177.274 175.510 -0.144 0.000 1.019 421 N CA 1.611 54.636 53.050 -0.040 0.000 0.856 421 N CB -0.501 38.011 38.487 0.041 0.000 0.993 421 N HN 0.484 nan 8.380 nan 0.000 0.426 422 K N 0.231 120.542 120.400 -0.147 0.000 2.020 422 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 422 K C 1.750 178.116 176.600 -0.389 0.000 1.050 422 K CA 1.302 57.415 56.287 -0.290 0.000 0.929 422 K CB -0.245 32.025 32.500 -0.384 0.000 0.714 422 K HN 0.008 nan 8.250 nan 0.000 0.443 423 F N 1.461 121.271 119.950 -0.234 0.000 2.113 423 F HA -0.066 4.460 4.527 -0.000 0.000 0.297 423 F C 2.575 178.159 175.800 -0.360 0.000 1.103 423 F CA 1.432 59.272 58.000 -0.267 0.000 1.248 423 F CB -0.405 38.511 39.000 -0.139 0.000 0.999 423 F HN 0.054 nan 8.300 nan 0.000 0.475 424 K N 0.481 120.669 120.400 -0.352 0.000 2.103 424 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 424 K C 1.974 178.295 176.600 -0.466 0.000 1.048 424 K CA 1.764 57.651 56.287 -0.668 0.000 0.930 424 K CB -0.330 31.733 32.500 -0.729 0.000 0.716 424 K HN 0.168 nan 8.250 nan 0.000 0.444 425 N N 1.055 119.571 118.700 -0.307 0.000 2.166 425 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 425 N C 1.827 177.204 175.510 -0.222 0.000 1.019 425 N CA 1.881 54.800 53.050 -0.218 0.000 0.856 425 N CB -0.140 38.239 38.487 -0.180 0.000 0.993 425 N HN 0.370 nan 8.380 nan 0.000 0.426 426 M N -2.470 116.935 119.600 -0.324 0.000 2.492 426 M HA 0.112 4.592 4.480 -0.000 0.000 0.262 426 M C 0.666 176.732 176.300 -0.390 0.000 1.090 426 M CA 1.030 56.107 55.300 -0.371 0.000 1.110 426 M CB -0.250 32.074 32.600 -0.459 0.000 1.407 426 M HN -0.074 nan 8.290 nan 0.000 0.470 427 F N 0.624 120.493 119.950 -0.136 0.000 2.387 427 F HA 0.146 4.673 4.527 -0.000 0.000 0.294 427 F C 1.930 177.733 175.800 0.006 0.000 1.093 427 F CA 0.393 58.369 58.000 -0.040 0.000 1.420 427 F CB -0.544 38.457 39.000 0.001 0.000 1.086 427 F HN 0.112 nan 8.300 nan 0.000 0.531 428 L N 0.241 121.513 121.223 0.082 0.000 2.201 428 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 428 L C 2.126 179.029 176.870 0.054 0.000 1.105 428 L CA 1.196 56.089 54.840 0.088 0.000 0.775 428 L CB -0.355 41.711 42.059 0.013 0.000 0.913 428 L HN 0.129 nan 8.230 nan 0.000 0.440 429 V N -4.079 115.839 119.914 0.006 0.000 3.590 429 V HA 0.409 4.529 4.120 -0.000 0.000 0.265 429 V C 1.278 177.378 176.094 0.009 0.000 1.239 429 V CA 0.171 62.467 62.300 -0.006 0.000 1.117 429 V CB -1.258 30.538 31.823 -0.045 0.000 0.818 429 V HN 0.216 nan 8.190 nan 0.000 0.451 430 G N 1.028 109.848 108.800 0.033 0.000 2.432 430 G HA2 0.323 4.283 3.960 -0.000 0.000 0.239 430 G HA3 0.323 4.283 3.960 -0.000 0.000 0.239 430 G C 0.268 175.207 174.900 0.065 0.000 1.291 430 G CA 0.067 45.199 45.100 0.053 0.000 0.863 430 G HN 0.642 nan 8.290 nan 0.000 0.560 431 E N 1.572 121.800 120.200 0.048 0.000 2.603 431 E HA 0.192 4.542 4.350 -0.000 0.000 0.211 431 E C 1.420 178.046 176.600 0.044 0.000 0.995 431 E CA -0.152 56.273 56.400 0.042 0.000 0.990 431 E CB 0.946 30.661 29.700 0.025 0.000 1.036 431 E HN 0.527 nan 8.360 nan 0.000 0.475 432 G N 1.043 109.877 108.800 0.056 0.000 2.531 432 G HA2 0.132 4.092 3.960 -0.000 0.000 0.253 432 G HA3 0.132 4.092 3.960 -0.000 0.000 0.253 432 G C -0.181 174.752 174.900 0.054 0.000 1.439 432 G CA -0.313 44.819 45.100 0.053 0.000 1.056 432 G HN -0.008 nan 8.290 nan 0.000 0.555 433 D N 0.436 120.866 120.400 0.050 0.000 2.656 433 D HA 0.303 4.943 4.640 -0.000 0.000 0.303 433 D C -0.117 176.207 176.300 0.039 0.000 1.199 433 D CA -0.115 53.909 54.000 0.040 0.000 0.797 433 D CB 0.854 41.670 40.800 0.027 0.000 1.170 433 D HN 0.363 nan 8.370 nan 0.000 0.509 434 S N -1.604 114.129 115.700 0.054 0.000 2.607 434 S HA 0.433 4.903 4.470 -0.000 0.000 0.303 434 S C 1.645 176.254 174.600 0.015 0.000 1.086 434 S CA -0.738 57.488 58.200 0.043 0.000 0.995 434 S CB 2.060 65.306 63.200 0.077 0.000 1.084 434 S HN -0.052 nan 8.310 nan 0.000 0.507 435 V N 0.800 120.703 119.914 -0.018 0.000 2.233 435 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 435 V C 2.156 178.188 176.094 -0.102 0.000 1.063 435 V CA 2.046 64.310 62.300 -0.061 0.000 1.032 435 V CB -1.768 30.010 31.823 -0.075 0.000 0.645 435 V HN 0.771 nan 8.190 nan 0.000 0.446 436 L N 0.181 121.313 121.223 -0.152 0.000 2.027 436 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 436 L C 2.655 179.516 176.870 -0.015 0.000 1.074 436 L CA 1.983 56.658 54.840 -0.275 0.000 0.745 436 L CB -1.033 40.532 42.059 -0.824 0.000 0.898 436 L HN 0.328 nan 8.230 nan 0.000 0.433 437 E N -0.359 119.916 120.200 0.125 0.000 2.097 437 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 437 E C 2.133 178.820 176.600 0.144 0.000 1.000 437 E CA 1.564 58.113 56.400 0.249 0.000 0.804 437 E CB -0.188 29.642 29.700 0.217 0.000 0.740 437 E HN 0.286 nan 8.360 nan 0.000 0.454 438 V N 1.422 121.368 119.914 0.053 0.000 3.141 438 V HA -0.164 3.956 4.120 -0.000 0.000 0.265 438 V C 1.997 178.071 176.094 -0.033 0.000 1.126 438 V CA 1.108 63.416 62.300 0.014 0.000 1.141 438 V CB -0.346 31.475 31.823 -0.004 0.000 0.743 438 V HN 0.277 nan 8.190 nan 0.000 0.492 439 L N -3.203 117.957 121.223 -0.104 0.000 2.408 439 L HA 0.426 4.766 4.340 -0.000 0.000 0.215 439 L C 0.891 177.600 176.870 -0.268 0.000 1.081 439 L CA 0.839 55.531 54.840 -0.246 0.000 0.840 439 L CB -0.605 41.203 42.059 -0.420 0.000 1.002 439 L HN 0.050 nan 8.230 nan 0.000 0.468 440 F N 0.000 119.956 119.950 0.010 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.024 58.000 0.039 0.000 1.383 440 F CB 0.000 39.047 39.000 0.079 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574