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 3eud_1_A DATA FIRST_RESID 0 DATA SEQUENCE KXITPRFSIT QDEEFIFLKI FISNIRFSAV GLEIIIQENX IIFHLSPYYL DATA SEQUENCE RLRFPHELID DERSTAQYDS KDECINVKVA KLNKNEYFED LDLPTKLLA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.589 176.600 -0.018 0.000 0.988 0 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 0 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 3 T N 5.170 119.869 114.554 0.241 0.000 2.832 3 T HA 0.441 4.790 4.350 -0.001 0.000 0.313 3 T C -2.385 172.485 174.700 0.284 0.000 1.035 3 T CA -1.101 61.153 62.100 0.257 0.000 0.950 3 T CB 0.569 69.556 68.868 0.199 0.000 0.984 3 T HN 0.216 nan 8.240 nan 0.000 0.486 4 P HA 0.274 nan 4.420 nan 0.000 0.274 4 P C 0.040 177.520 177.300 0.300 0.000 1.237 4 P CA -0.853 62.414 63.100 0.278 0.000 0.793 4 P CB 0.670 32.440 31.700 0.117 0.000 0.977 5 R N 1.542 122.190 120.500 0.246 0.000 2.570 5 R HA 0.329 4.668 4.340 -0.001 0.000 0.277 5 R C -0.510 176.048 176.300 0.430 0.000 1.039 5 R CA 0.213 56.452 56.100 0.230 0.000 1.065 5 R CB -0.360 29.985 30.300 0.075 0.000 0.964 5 R HN 0.556 nan 8.270 nan 0.000 0.428 6 F N 0.491 120.538 119.950 0.162 0.000 2.643 6 F HA 0.689 5.215 4.527 -0.002 0.000 0.314 6 F C -1.312 174.570 175.800 0.136 0.000 1.096 6 F CA -0.952 57.123 58.000 0.125 0.000 0.953 6 F CB 1.651 40.638 39.000 -0.022 0.000 1.345 6 F HN 0.529 nan 8.300 nan 0.000 0.468 7 S N 0.952 116.746 115.700 0.158 0.000 2.579 7 S HA 0.874 5.343 4.470 -0.001 0.000 0.272 7 S C -1.477 173.225 174.600 0.169 0.000 1.141 7 S CA -0.816 57.423 58.200 0.065 0.000 0.843 7 S CB 1.994 65.255 63.200 0.101 0.000 1.122 7 S HN 0.822 nan 8.310 nan 0.000 0.468 8 I N 1.668 122.328 120.570 0.149 0.000 2.607 8 I HA 0.538 4.707 4.170 -0.001 0.000 0.290 8 I C -0.215 176.001 176.117 0.166 0.000 1.129 8 I CA -0.523 60.898 61.300 0.201 0.000 1.042 8 I CB 2.606 40.774 38.000 0.280 0.000 1.242 8 I HN 1.008 nan 8.210 nan 0.000 0.421 9 T N 1.774 116.446 114.554 0.196 0.000 2.773 9 T HA 0.806 5.155 4.350 -0.001 0.000 0.278 9 T C -0.866 174.003 174.700 0.282 0.000 1.011 9 T CA -0.717 61.499 62.100 0.192 0.000 1.014 9 T CB 2.291 71.236 68.868 0.128 0.000 1.293 9 T HN 0.727 nan 8.240 nan 0.000 0.554 10 Q N -0.197 119.771 119.800 0.279 0.000 2.590 10 Q HA 0.646 4.985 4.340 -0.001 0.000 0.295 10 Q C -1.890 174.308 176.000 0.330 0.000 0.973 10 Q CA -0.938 55.020 55.803 0.258 0.000 0.768 10 Q CB 1.977 30.722 28.738 0.012 0.000 1.479 10 Q HN 0.781 nan 8.270 nan 0.000 0.419 11 D N -0.333 120.256 120.400 0.316 0.000 2.898 11 D HA 0.098 4.737 4.640 -0.001 0.000 0.266 11 D C 0.610 176.972 176.300 0.103 0.000 1.173 11 D CA -0.118 54.027 54.000 0.242 0.000 1.078 11 D CB 0.059 41.061 40.800 0.336 0.000 1.326 11 D HN 0.638 nan 8.370 nan 0.000 0.622 12 E N -0.116 120.131 120.200 0.078 0.000 2.285 12 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 12 E C 1.141 177.682 176.600 -0.099 0.000 0.997 12 E CA 1.143 57.549 56.400 0.010 0.000 0.845 12 E CB -0.025 29.686 29.700 0.020 0.000 0.782 12 E HN 0.708 nan 8.360 nan 0.000 0.491 13 E N -1.130 118.968 120.200 -0.169 0.000 2.372 13 E HA 0.176 4.525 4.350 -0.001 0.000 0.201 13 E C -0.478 175.648 176.600 -0.790 0.000 0.938 13 E CA -0.087 56.008 56.400 -0.508 0.000 0.944 13 E CB 0.495 29.795 29.700 -0.666 0.000 0.937 13 E HN 0.049 nan 8.360 nan 0.000 0.495 14 F N 0.510 120.278 119.950 -0.305 0.000 2.603 14 F HA 0.382 4.909 4.527 -0.000 0.000 0.317 14 F C -0.277 175.124 175.800 -0.665 0.000 1.066 14 F CA -1.437 56.227 58.000 -0.561 0.000 0.941 14 F CB 1.266 39.752 39.000 -0.857 0.000 1.291 14 F HN -0.142 nan 8.300 nan 0.000 0.472 15 I N -0.663 119.612 120.570 -0.491 0.000 2.460 15 I HA 0.645 4.815 4.170 -0.001 0.000 0.298 15 I C -1.531 174.297 176.117 -0.481 0.000 0.989 15 I CA -0.705 60.337 61.300 -0.431 0.000 1.173 15 I CB 1.060 38.801 38.000 -0.432 0.000 1.338 15 I HN 0.322 nan 8.210 nan 0.000 0.456 16 F N 6.468 126.403 119.950 -0.025 0.000 2.434 16 F HA 0.508 5.033 4.527 -0.004 0.000 0.367 16 F C -0.491 175.309 175.800 0.000 0.000 1.093 16 F CA -0.675 57.307 58.000 -0.031 0.000 1.085 16 F CB 1.505 40.481 39.000 -0.040 0.000 1.322 16 F HN 0.432 nan 8.300 nan 0.000 0.452 17 L N 4.686 125.983 121.223 0.122 0.000 2.276 17 L HA 0.454 4.794 4.340 -0.001 0.000 0.286 17 L C -0.364 176.514 176.870 0.013 0.000 1.061 17 L CA -0.471 54.431 54.840 0.104 0.000 0.807 17 L CB 0.929 43.038 42.059 0.083 0.000 1.177 17 L HN 0.530 nan 8.230 nan 0.000 0.429 18 K N 6.431 126.820 120.400 -0.018 0.000 2.425 18 K HA 0.523 4.842 4.320 -0.001 0.000 0.259 18 K C -1.454 174.954 176.600 -0.320 0.000 0.978 18 K CA -0.450 55.712 56.287 -0.209 0.000 0.883 18 K CB 0.678 33.036 32.500 -0.236 0.000 1.110 18 K HN 0.734 nan 8.250 nan 0.000 0.436 19 I N 5.269 125.596 120.570 -0.404 0.000 2.355 19 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 19 I C -0.683 175.184 176.117 -0.415 0.000 0.999 19 I CA -0.902 60.172 61.300 -0.377 0.000 1.163 19 I CB 0.814 38.466 38.000 -0.580 0.000 1.316 19 I HN 0.459 nan 8.210 nan 0.000 0.454 20 F N 7.557 127.447 119.950 -0.099 0.000 2.438 20 F HA 0.491 5.017 4.527 -0.001 0.000 0.356 20 F C 0.513 176.187 175.800 -0.211 0.000 1.099 20 F CA -0.464 57.479 58.000 -0.094 0.000 1.185 20 F CB 0.639 39.611 39.000 -0.046 0.000 1.115 20 F HN 0.279 nan 8.300 nan 0.000 0.526 21 I N -0.798 119.759 120.570 -0.021 0.000 2.894 21 I HA 0.781 4.950 4.170 -0.001 0.000 0.302 21 I C -0.987 175.171 176.117 0.067 0.000 1.188 21 I CA -0.655 60.495 61.300 -0.250 0.000 1.014 21 I CB 2.498 40.308 38.000 -0.317 0.000 1.242 21 I HN 0.291 nan 8.210 nan 0.000 0.430 22 S N 2.347 118.151 115.700 0.173 0.000 2.568 22 S HA 0.466 4.935 4.470 -0.001 0.000 0.293 22 S C -0.353 174.376 174.600 0.215 0.000 1.089 22 S CA -0.780 57.546 58.200 0.209 0.000 0.945 22 S CB 1.399 64.722 63.200 0.204 0.000 1.077 22 S HN 0.900 nan 8.310 nan 0.000 0.485 23 N N 0.343 119.120 118.700 0.130 0.000 2.669 23 N HA -0.204 4.535 4.740 -0.001 0.000 0.266 23 N C -1.055 174.475 175.510 0.034 0.000 1.024 23 N CA 0.183 53.275 53.050 0.071 0.000 0.766 23 N CB -0.835 37.692 38.487 0.066 0.000 0.898 23 N HN 0.399 nan 8.380 nan 0.000 0.548 24 I N 0.480 121.019 120.570 -0.051 0.000 2.982 24 I HA 0.477 4.646 4.170 -0.001 0.000 0.312 24 I C -0.010 175.920 176.117 -0.311 0.000 1.041 24 I CA -1.065 60.129 61.300 -0.178 0.000 1.053 24 I CB 1.840 39.684 38.000 -0.259 0.000 1.248 24 I HN 0.070 nan 8.210 nan 0.000 0.471 25 R N 3.478 123.773 120.500 -0.342 0.000 2.513 25 R HA 0.514 4.853 4.340 -0.001 0.000 0.301 25 R C -1.458 174.633 176.300 -0.348 0.000 0.968 25 R CA -0.482 55.454 56.100 -0.274 0.000 0.872 25 R CB 1.400 31.627 30.300 -0.122 0.000 1.177 25 R HN 0.304 nan 8.270 nan 0.000 0.444 26 F N 0.682 120.584 119.950 -0.080 0.000 2.370 26 F HA 0.498 5.025 4.527 -0.001 0.000 0.319 26 F C 0.911 176.679 175.800 -0.053 0.000 1.129 26 F CA 0.109 58.067 58.000 -0.070 0.000 1.109 26 F CB 1.569 40.519 39.000 -0.084 0.000 1.262 26 F HN 0.508 nan 8.300 nan 0.000 0.534 27 S N -0.406 115.394 115.700 0.166 0.000 2.672 27 S HA 0.627 5.097 4.470 -0.001 0.000 0.271 27 S C 0.159 174.794 174.600 0.058 0.000 1.171 27 S CA -0.460 57.785 58.200 0.075 0.000 0.817 27 S CB 1.086 64.301 63.200 0.025 0.000 1.150 27 S HN 0.711 nan 8.310 nan 0.000 0.478 28 A N 0.159 122.995 122.820 0.027 0.000 2.125 28 A HA 0.199 4.518 4.320 -0.001 0.000 0.219 28 A C 1.518 179.108 177.584 0.009 0.000 1.156 28 A CA 1.788 53.834 52.037 0.015 0.000 0.671 28 A CB -0.883 18.121 19.000 0.006 0.000 0.794 28 A HN 1.674 nan 8.150 nan 0.000 0.459 29 V N -5.479 114.438 119.914 0.005 0.000 3.392 29 V HA 0.411 4.530 4.120 -0.001 0.000 0.294 29 V C 1.547 177.623 176.094 -0.029 0.000 1.561 29 V CA 0.697 62.991 62.300 -0.010 0.000 1.056 29 V CB -0.319 31.495 31.823 -0.015 0.000 0.882 29 V HN 0.248 nan 8.190 nan 0.000 0.440 30 G N 1.113 109.899 108.800 -0.025 0.000 2.572 30 G HA2 0.110 4.069 3.960 -0.001 0.000 0.216 30 G HA3 0.110 4.069 3.960 -0.001 0.000 0.216 30 G C 0.460 175.299 174.900 -0.102 0.000 1.133 30 G CA 0.805 45.863 45.100 -0.070 0.000 0.791 30 G HN 0.472 nan 8.290 nan 0.000 0.538 31 L N 0.421 121.616 121.223 -0.047 0.000 2.272 31 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 31 L C -0.576 176.241 176.870 -0.087 0.000 1.032 31 L CA -1.074 53.718 54.840 -0.081 0.000 0.810 31 L CB 1.699 43.781 42.059 0.039 0.000 1.205 31 L HN 0.058 nan 8.230 nan 0.000 0.422 32 E N 5.728 125.844 120.200 -0.140 0.000 2.158 32 E HA 0.536 4.885 4.350 -0.001 0.000 0.271 32 E C -1.509 175.055 176.600 -0.060 0.000 0.911 32 E CA -0.559 55.807 56.400 -0.056 0.000 0.767 32 E CB 1.205 30.911 29.700 0.010 0.000 1.120 32 E HN 0.716 nan 8.360 nan 0.000 0.405 33 I N 6.293 126.868 120.570 0.007 0.000 2.468 33 I HA 0.360 4.530 4.170 -0.001 0.000 0.285 33 I C -0.637 175.512 176.117 0.054 0.000 1.039 33 I CA -0.666 60.668 61.300 0.058 0.000 1.074 33 I CB 1.558 39.616 38.000 0.095 0.000 1.228 33 I HN 0.463 nan 8.210 nan 0.000 0.436 34 I N 7.016 127.622 120.570 0.060 0.000 2.404 34 I HA 0.527 4.696 4.170 -0.001 0.000 0.293 34 I C -0.603 175.546 176.117 0.053 0.000 0.992 34 I CA -0.608 60.723 61.300 0.051 0.000 1.149 34 I CB 2.091 40.123 38.000 0.053 0.000 1.315 34 I HN 0.387 nan 8.210 nan 0.000 0.446 35 I N 5.843 126.437 120.570 0.040 0.000 2.468 35 I HA 0.380 4.550 4.170 -0.001 0.000 0.285 35 I C -0.705 175.428 176.117 0.027 0.000 1.039 35 I CA -0.276 61.043 61.300 0.032 0.000 1.074 35 I CB 1.783 39.790 38.000 0.012 0.000 1.228 35 I HN 0.566 nan 8.210 nan 0.000 0.436 36 Q N 6.176 125.998 119.800 0.036 0.000 2.371 36 Q HA 0.255 4.594 4.340 -0.001 0.000 0.244 36 Q C -0.452 175.574 176.000 0.044 0.000 0.882 36 Q CA -0.252 55.572 55.803 0.035 0.000 0.866 36 Q CB 1.647 30.408 28.738 0.037 0.000 1.399 36 Q HN 0.831 nan 8.270 nan 0.000 0.432 37 E N 0.592 120.814 120.200 0.036 0.000 3.287 37 E HA -0.332 4.017 4.350 -0.001 0.000 0.405 37 E C -0.154 176.487 176.600 0.068 0.000 1.541 37 E CA 2.092 58.519 56.400 0.044 0.000 1.405 37 E CB -0.940 28.785 29.700 0.041 0.000 1.576 37 E HN 0.842 nan 8.360 nan 0.000 0.474 41 I N 5.662 126.256 120.570 0.039 0.000 2.433 41 I HA 0.454 4.623 4.170 -0.001 0.000 0.292 41 I C -1.194 174.956 176.117 0.056 0.000 1.001 41 I CA -0.640 60.644 61.300 -0.027 0.000 1.119 41 I CB 2.066 40.065 38.000 -0.001 0.000 1.289 41 I HN 0.377 nan 8.210 nan 0.000 0.438 42 F N 6.583 126.428 119.950 -0.175 0.000 2.477 42 F HA 0.474 5.000 4.527 -0.002 0.000 0.335 42 F C -0.923 174.885 175.800 0.014 0.000 1.130 42 F CA -0.298 57.668 58.000 -0.055 0.000 0.948 42 F CB 0.957 39.916 39.000 -0.069 0.000 1.154 42 F HN 0.443 nan 8.300 nan 0.000 0.439 43 H N 7.691 126.475 119.070 -0.477 0.000 2.906 43 H HA 0.444 4.999 4.556 -0.002 0.000 0.324 43 H C -1.704 173.349 175.328 -0.458 0.000 0.973 43 H CA -0.809 55.089 56.048 -0.251 0.000 1.321 43 H CB 1.511 31.299 29.762 0.044 0.000 1.535 43 H HN 0.755 nan 8.280 nan 0.000 0.518 44 L N 5.239 126.299 121.223 -0.272 0.000 2.470 44 L HA 0.195 4.535 4.340 -0.001 0.000 0.253 44 L C -0.138 176.746 176.870 0.024 0.000 1.163 44 L CA -0.279 54.436 54.840 -0.208 0.000 0.932 44 L CB 1.032 42.995 42.059 -0.159 0.000 1.213 44 L HN 0.553 nan 8.230 nan 0.000 0.485 45 S N 3.806 119.415 115.700 -0.152 0.000 2.953 45 S HA 0.001 4.470 4.470 -0.001 0.000 0.348 45 S C -1.003 173.555 174.600 -0.069 0.000 1.215 45 S CA -0.492 57.672 58.200 -0.060 0.000 1.019 45 S CB 0.633 63.731 63.200 -0.171 0.000 0.726 45 S HN 0.565 nan 8.310 nan 0.000 0.503 46 P HA 0.056 nan 4.420 nan 0.000 0.249 46 P C -0.474 176.828 177.300 0.004 0.000 1.229 46 P CA 0.218 63.247 63.100 -0.119 0.000 0.788 46 P CB 0.026 31.565 31.700 -0.269 0.000 1.072 47 Y N 0.452 120.898 120.300 0.243 0.000 2.359 47 Y HA 0.282 4.832 4.550 -0.001 0.000 0.330 47 Y C 0.295 176.470 175.900 0.457 0.000 1.143 47 Y CA 0.120 58.419 58.100 0.332 0.000 1.318 47 Y CB 0.160 38.853 38.460 0.388 0.000 1.234 47 Y HN -0.071 nan 8.280 nan 0.000 0.522 48 Y N 3.816 124.348 120.300 0.387 0.000 2.361 48 Y HA 0.587 5.137 4.550 -0.001 0.000 0.328 48 Y C -1.849 174.161 175.900 0.184 0.000 1.044 48 Y CA -1.128 57.101 58.100 0.216 0.000 1.085 48 Y CB 0.867 39.311 38.460 -0.027 0.000 1.194 48 Y HN 0.560 nan 8.280 nan 0.000 0.438 49 L N 6.624 127.617 121.223 -0.384 0.000 2.386 49 L HA 0.655 4.995 4.340 -0.001 0.000 0.271 49 L C -0.903 175.579 176.870 -0.648 0.000 0.993 49 L CA -1.003 53.578 54.840 -0.431 0.000 0.819 49 L CB 2.395 44.242 42.059 -0.353 0.000 1.294 49 L HN 0.625 nan 8.230 nan 0.000 0.414 50 R N 3.870 124.102 120.500 -0.446 0.000 2.473 50 R HA 0.703 5.043 4.340 -0.001 0.000 0.303 50 R C -1.916 174.277 176.300 -0.179 0.000 1.002 50 R CA -0.412 55.530 56.100 -0.263 0.000 0.884 50 R CB 1.091 31.339 30.300 -0.087 0.000 1.173 50 R HN 0.557 nan 8.270 nan 0.000 0.464 51 L N 3.696 124.826 121.223 -0.155 0.000 2.362 51 L HA 0.623 4.962 4.340 -0.001 0.000 0.271 51 L C -0.332 176.458 176.870 -0.135 0.000 1.002 51 L CA -1.004 53.703 54.840 -0.222 0.000 0.818 51 L CB 2.164 44.003 42.059 -0.365 0.000 1.298 51 L HN 0.510 nan 8.230 nan 0.000 0.420 52 R N 2.159 122.544 120.500 -0.193 0.000 2.393 52 R HA 0.546 4.885 4.340 -0.001 0.000 0.315 52 R C -1.481 174.706 176.300 -0.189 0.000 0.952 52 R CA -0.441 55.610 56.100 -0.082 0.000 0.842 52 R CB 1.041 31.317 30.300 -0.041 0.000 1.163 52 R HN 0.378 nan 8.270 nan 0.000 0.450 53 F N 4.591 124.551 119.950 0.018 0.000 2.380 53 F HA 0.394 4.922 4.527 0.001 0.000 0.321 53 F C -1.094 174.624 175.800 -0.136 0.000 1.103 53 F CA -2.204 55.812 58.000 0.027 0.000 1.067 53 F CB 1.190 40.303 39.000 0.189 0.000 1.265 53 F HN 0.510 nan 8.300 nan 0.000 0.517 54 P HA 0.017 nan 4.420 nan 0.000 0.241 54 P C -0.594 176.178 177.300 -0.880 0.000 1.191 54 P CA 1.228 64.076 63.100 -0.420 0.000 0.771 54 P CB 0.217 31.685 31.700 -0.387 0.000 0.929 55 H N -1.832 116.899 119.070 -0.566 0.000 2.933 55 H HA 0.326 4.883 4.556 0.001 0.000 0.310 55 H C -0.408 174.818 175.328 -0.171 0.000 1.351 55 H CA -0.713 55.039 56.048 -0.493 0.000 1.137 55 H CB 1.044 30.346 29.762 -0.766 0.000 1.853 55 H HN -0.119 nan 8.280 nan 0.000 0.539 56 E N 0.932 121.207 120.200 0.126 0.000 2.319 56 E HA 0.418 4.767 4.350 -0.001 0.000 0.268 56 E C -0.347 176.358 176.600 0.174 0.000 1.050 56 E CA -0.442 56.038 56.400 0.134 0.000 0.878 56 E CB 1.523 31.270 29.700 0.077 0.000 1.066 56 E HN 0.181 nan 8.360 nan 0.000 0.406 57 L N 1.858 123.123 121.223 0.069 0.000 2.260 57 L HA 0.665 5.004 4.340 -0.001 0.000 0.265 57 L C -0.432 176.423 176.870 -0.025 0.000 1.015 57 L CA -0.994 53.832 54.840 -0.023 0.000 0.826 57 L CB 1.264 43.241 42.059 -0.135 0.000 1.373 57 L HN 0.461 nan 8.230 nan 0.000 0.450 58 I N 0.149 120.688 120.570 -0.052 0.000 2.571 58 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 58 I C -1.447 174.653 176.117 -0.029 0.000 1.115 58 I CA -0.436 60.844 61.300 -0.032 0.000 1.045 58 I CB 1.887 39.869 38.000 -0.031 0.000 1.238 58 I HN 0.499 nan 8.210 nan 0.000 0.424 59 D N 6.409 126.801 120.400 -0.014 0.000 2.371 59 D HA 0.285 4.924 4.640 -0.001 0.000 0.256 59 D C -0.821 175.479 176.300 -0.001 0.000 1.193 59 D CA 0.720 54.717 54.000 -0.004 0.000 0.881 59 D CB 0.649 41.452 40.800 0.004 0.000 1.143 59 D HN 0.656 nan 8.370 nan 0.000 0.473 60 D N 0.114 120.516 120.400 0.005 0.000 3.103 60 D HA 0.042 4.681 4.640 -0.001 0.000 0.337 60 D C 0.850 177.159 176.300 0.015 0.000 1.356 60 D CA -0.622 53.382 54.000 0.007 0.000 0.951 60 D CB -0.080 40.721 40.800 0.002 0.000 1.438 60 D HN 0.282 nan 8.370 nan 0.000 0.562 61 E N -0.302 119.908 120.200 0.016 0.000 2.209 61 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 61 E C 1.485 178.101 176.600 0.027 0.000 0.993 61 E CA 1.054 57.464 56.400 0.017 0.000 0.819 61 E CB 0.042 29.752 29.700 0.016 0.000 0.745 61 E HN 0.334 nan 8.360 nan 0.000 0.477 62 R N 0.476 121.008 120.500 0.054 0.000 2.193 62 R HA 0.081 4.420 4.340 -0.001 0.000 0.213 62 R C 0.585 176.918 176.300 0.055 0.000 1.055 62 R CA 0.303 56.462 56.100 0.099 0.000 0.995 62 R CB 0.099 30.542 30.300 0.238 0.000 0.893 62 R HN -0.022 nan 8.270 nan 0.000 0.459 63 S N 0.997 116.717 115.700 0.034 0.000 2.546 63 S HA 0.053 4.522 4.470 -0.001 0.000 0.290 63 S C -0.025 174.560 174.600 -0.025 0.000 1.290 63 S CA 0.370 58.570 58.200 -0.000 0.000 1.069 63 S CB 1.018 64.220 63.200 0.004 0.000 0.846 63 S HN 0.134 nan 8.310 nan 0.000 0.495 64 T N 1.778 116.302 114.554 -0.050 0.000 2.923 64 T HA 0.695 5.044 4.350 -0.001 0.000 0.311 64 T C -1.008 173.671 174.700 -0.034 0.000 1.183 64 T CA -0.652 61.417 62.100 -0.051 0.000 1.020 64 T CB 1.825 70.641 68.868 -0.087 0.000 1.165 64 T HN 0.718 nan 8.240 nan 0.000 0.482 65 A N 2.159 124.969 122.820 -0.017 0.000 2.427 65 A HA 0.834 5.153 4.320 -0.001 0.000 0.298 65 A C -1.218 176.360 177.584 -0.010 0.000 1.036 65 A CA -0.688 51.354 52.037 0.008 0.000 0.701 65 A CB 1.997 21.031 19.000 0.057 0.000 1.250 65 A HN 0.595 nan 8.150 nan 0.000 0.412 66 Q N 1.046 120.843 119.800 -0.005 0.000 2.305 66 Q HA 0.532 4.871 4.340 -0.001 0.000 0.271 66 Q C -1.946 174.070 176.000 0.025 0.000 1.046 66 Q CA -0.528 55.265 55.803 -0.016 0.000 0.798 66 Q CB 1.374 30.089 28.738 -0.038 0.000 1.286 66 Q HN 0.787 nan 8.270 nan 0.000 0.435 67 Y N 2.846 123.086 120.300 -0.101 0.000 2.319 67 Y HA 0.491 5.040 4.550 -0.001 0.000 0.328 67 Y C -0.888 175.001 175.900 -0.019 0.000 1.133 67 Y CA -0.249 57.832 58.100 -0.032 0.000 1.265 67 Y CB 1.121 39.554 38.460 -0.045 0.000 1.218 67 Y HN 0.666 nan 8.280 nan 0.000 0.508 68 D N 3.398 123.329 120.400 -0.781 0.000 2.481 68 D HA 0.138 4.777 4.640 -0.001 0.000 0.246 68 D C 0.242 176.010 176.300 -0.888 0.000 1.109 68 D CA -0.053 53.584 54.000 -0.605 0.000 0.845 68 D CB 1.792 42.399 40.800 -0.321 0.000 1.160 68 D HN 0.696 nan 8.370 nan 0.000 0.534 69 S N 3.704 119.064 115.700 -0.567 0.000 2.425 69 S HA -0.043 4.427 4.470 -0.001 0.000 0.225 69 S C 1.585 176.124 174.600 -0.103 0.000 1.024 69 S CA 0.347 58.386 58.200 -0.268 0.000 0.951 69 S CB 0.159 63.393 63.200 0.057 0.000 0.796 69 S HN 0.418 nan 8.310 nan 0.000 0.498 70 K N 1.130 121.473 120.400 -0.096 0.000 2.002 70 K HA -0.084 4.236 4.320 -0.001 0.000 0.209 70 K C 1.299 177.884 176.600 -0.024 0.000 1.048 70 K CA 1.768 58.031 56.287 -0.040 0.000 0.930 70 K CB -0.332 32.145 32.500 -0.038 0.000 0.714 70 K HN 0.328 nan 8.250 nan 0.000 0.438 71 D N 0.431 120.797 120.400 -0.055 0.000 2.347 71 D HA -0.026 4.613 4.640 -0.001 0.000 0.213 71 D C -0.408 175.937 176.300 0.074 0.000 0.985 71 D CA 0.357 54.372 54.000 0.024 0.000 0.879 71 D CB 0.136 40.932 40.800 -0.008 0.000 0.919 71 D HN 0.159 nan 8.370 nan 0.000 0.526 72 E N -0.351 119.825 120.200 -0.040 0.000 2.271 72 E HA -0.197 4.153 4.350 -0.001 0.000 0.223 72 E C -0.464 176.180 176.600 0.073 0.000 1.223 72 E CA 0.190 56.623 56.400 0.054 0.000 0.704 72 E CB -1.933 27.865 29.700 0.164 0.000 1.194 72 E HN 0.462 nan 8.360 nan 0.000 0.375 73 C N -2.225 116.990 119.300 -0.142 0.000 3.241 73 C HA 0.783 5.242 4.460 -0.001 0.000 0.312 73 C C 0.039 174.973 174.990 -0.093 0.000 1.350 73 C CA -1.198 57.702 59.018 -0.195 0.000 1.415 73 C CB 1.392 28.778 27.740 -0.589 0.000 1.770 73 C HN 0.320 nan 8.230 nan 0.000 0.466 74 I N 2.478 123.037 120.570 -0.018 0.000 2.321 74 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 74 I C -0.401 175.666 176.117 -0.083 0.000 0.998 74 I CA -0.034 61.306 61.300 0.066 0.000 1.227 74 I CB 0.971 39.102 38.000 0.219 0.000 1.368 74 I HN 0.716 nan 8.210 nan 0.000 0.466 75 N N 5.358 124.019 118.700 -0.064 0.000 2.426 75 N HA 0.370 5.109 4.740 -0.001 0.000 0.257 75 N C -1.009 174.490 175.510 -0.019 0.000 1.002 75 N CA -0.372 52.639 53.050 -0.065 0.000 0.942 75 N CB 1.776 40.226 38.487 -0.062 0.000 1.112 75 N HN 0.234 nan 8.380 nan 0.000 0.499 76 V N 2.375 122.280 119.914 -0.015 0.000 2.417 76 V HA 0.354 4.474 4.120 -0.001 0.000 0.291 76 V C -0.037 176.036 176.094 -0.036 0.000 1.024 76 V CA -0.736 61.559 62.300 -0.009 0.000 0.861 76 V CB 1.370 33.197 31.823 0.007 0.000 0.985 76 V HN 0.591 nan 8.190 nan 0.000 0.436 77 K N 4.383 124.729 120.400 -0.090 0.000 2.483 77 K HA 0.743 5.062 4.320 -0.001 0.000 0.256 77 K C -1.688 174.804 176.600 -0.181 0.000 0.961 77 K CA -0.391 55.757 56.287 -0.232 0.000 0.873 77 K CB 1.787 34.097 32.500 -0.316 0.000 1.107 77 K HN 0.481 nan 8.250 nan 0.000 0.432 78 V N 2.739 122.557 119.914 -0.161 0.000 2.680 78 V HA 0.623 4.742 4.120 -0.001 0.000 0.309 78 V C -0.121 175.978 176.094 0.008 0.000 1.052 78 V CA -1.089 61.169 62.300 -0.070 0.000 0.908 78 V CB 1.629 33.366 31.823 -0.143 0.000 1.001 78 V HN 0.961 nan 8.190 nan 0.000 0.431 79 A N 3.644 126.476 122.820 0.020 0.000 2.388 79 A HA 0.502 4.821 4.320 -0.001 0.000 0.257 79 A C 0.173 177.605 177.584 -0.254 0.000 1.095 79 A CA -0.374 51.548 52.037 -0.192 0.000 0.791 79 A CB 0.159 19.047 19.000 -0.186 0.000 1.029 79 A HN 0.821 nan 8.150 nan 0.000 0.489 80 K N 1.460 121.654 120.400 -0.343 0.000 2.298 80 K HA 0.144 4.463 4.320 -0.001 0.000 0.280 80 K C 0.878 177.408 176.600 -0.115 0.000 1.032 80 K CA -0.497 55.658 56.287 -0.219 0.000 0.958 80 K CB 0.974 33.325 32.500 -0.248 0.000 0.978 80 K HN 0.614 nan 8.250 nan 0.000 0.472 81 L N 3.025 124.239 121.223 -0.014 0.000 2.081 81 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 81 L C -0.402 176.451 176.870 -0.027 0.000 1.080 81 L CA 2.012 56.844 54.840 -0.013 0.000 0.754 81 L CB -0.261 41.812 42.059 0.025 0.000 0.893 81 L HN 0.589 nan 8.230 nan 0.000 0.433 82 N N -0.270 118.425 118.700 -0.008 0.000 2.399 82 N HA 0.251 4.990 4.740 -0.001 0.000 0.280 82 N C -1.108 174.372 175.510 -0.050 0.000 1.008 82 N CA -0.577 52.455 53.050 -0.030 0.000 0.894 82 N CB 1.348 39.823 38.487 -0.020 0.000 1.273 82 N HN 0.027 nan 8.380 nan 0.000 0.486 83 K N 1.481 121.835 120.400 -0.078 0.000 2.436 83 K HA 0.004 4.323 4.320 -0.001 0.000 0.275 83 K C -0.082 176.490 176.600 -0.046 0.000 0.999 83 K CA 0.542 56.773 56.287 -0.093 0.000 0.980 83 K CB 0.120 32.563 32.500 -0.096 0.000 0.919 83 K HN 0.767 nan 8.250 nan 0.000 0.484 84 N N 0.496 119.177 118.700 -0.031 0.000 2.984 84 N HA -0.222 4.517 4.740 -0.001 0.000 0.227 84 N C -0.988 174.550 175.510 0.046 0.000 0.903 84 N CA 0.901 53.956 53.050 0.010 0.000 0.995 84 N CB -0.632 37.855 38.487 -0.000 0.000 1.065 84 N HN 0.715 nan 8.380 nan 0.000 0.585 85 E N 0.837 121.066 120.200 0.048 0.000 2.229 85 E HA 0.128 4.477 4.350 -0.001 0.000 0.283 85 E C -0.837 175.902 176.600 0.232 0.000 1.030 85 E CA -0.616 55.824 56.400 0.066 0.000 0.836 85 E CB 0.491 30.176 29.700 -0.025 0.000 1.068 85 E HN 0.170 nan 8.360 nan 0.000 0.401 86 Y N 5.038 125.398 120.300 0.099 0.000 2.335 86 Y HA 0.232 4.780 4.550 -0.003 0.000 0.331 86 Y C -1.181 174.958 175.900 0.398 0.000 1.094 86 Y CA -0.374 57.855 58.100 0.216 0.000 1.253 86 Y CB 0.391 38.927 38.460 0.126 0.000 1.203 86 Y HN 0.413 nan 8.280 nan 0.000 0.508 87 F N 5.705 125.365 119.950 -0.482 0.000 2.404 87 F HA 0.269 4.794 4.527 -0.002 0.000 0.354 87 F C 0.047 175.481 175.800 -0.611 0.000 1.122 87 F CA -1.356 56.489 58.000 -0.258 0.000 1.080 87 F CB 0.761 39.724 39.000 -0.061 0.000 1.131 87 F HN 0.458 nan 8.300 nan 0.000 0.471 88 E N 2.309 122.438 120.200 -0.119 0.000 2.313 88 E HA 0.174 4.523 4.350 -0.001 0.000 0.272 88 E C -0.227 176.395 176.600 0.037 0.000 1.038 88 E CA -0.316 56.082 56.400 -0.003 0.000 0.863 88 E CB 0.900 30.697 29.700 0.161 0.000 1.060 88 E HN 0.666 nan 8.360 nan 0.000 0.402 89 D N 0.870 121.315 120.400 0.074 0.000 3.041 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.220 89 D C 1.059 177.394 176.300 0.057 0.000 1.157 89 D CA 0.569 54.607 54.000 0.063 0.000 0.876 89 D CB -1.374 39.452 40.800 0.043 0.000 1.107 89 D HN 0.490 nan 8.370 nan 0.000 0.422 90 L N 0.526 121.796 121.223 0.078 0.000 2.353 90 L HA -0.154 4.185 4.340 -0.001 0.000 0.220 90 L C 2.085 178.994 176.870 0.066 0.000 1.133 90 L CA 1.566 56.467 54.840 0.102 0.000 0.798 90 L CB -0.365 41.778 42.059 0.140 0.000 0.922 90 L HN 0.080 nan 8.230 nan 0.000 0.445 91 D N -0.028 120.404 120.400 0.053 0.000 2.349 91 D HA -0.054 4.585 4.640 -0.001 0.000 0.224 91 D C 0.889 177.184 176.300 -0.008 0.000 1.029 91 D CA 0.370 54.385 54.000 0.025 0.000 0.879 91 D CB -0.024 40.801 40.800 0.040 0.000 0.906 91 D HN 0.294 nan 8.370 nan 0.000 0.528 92 L N 0.771 121.991 121.223 -0.006 0.000 2.709 92 L HA 0.275 4.614 4.340 -0.001 0.000 0.236 92 L C -1.650 175.193 176.870 -0.045 0.000 1.266 92 L CA -1.691 53.133 54.840 -0.026 0.000 0.987 92 L CB 1.447 43.504 42.059 -0.004 0.000 1.306 92 L HN -0.262 nan 8.230 nan 0.000 0.467 93 P HA -0.264 nan 4.420 nan 0.000 0.215 93 P C 1.827 179.108 177.300 -0.031 0.000 1.163 93 P CA 1.586 64.558 63.100 -0.213 0.000 0.894 93 P CB 0.161 31.408 31.700 -0.755 0.000 0.791 94 T N -1.279 113.231 114.554 -0.074 0.000 2.795 94 T HA -0.252 4.097 4.350 -0.001 0.000 0.266 94 T C 1.682 176.409 174.700 0.045 0.000 1.056 94 T CA 1.678 63.787 62.100 0.016 0.000 1.141 94 T CB -0.590 68.271 68.868 -0.012 0.000 0.840 94 T HN -0.018 nan 8.240 nan 0.000 0.493 95 K N 0.329 120.743 120.400 0.024 0.000 2.211 95 K HA 0.253 4.572 4.320 -0.001 0.000 0.201 95 K C 2.207 178.805 176.600 -0.004 0.000 1.052 95 K CA 0.519 56.811 56.287 0.009 0.000 0.973 95 K CB -0.483 32.014 32.500 -0.004 0.000 0.766 95 K HN 0.421 nan 8.250 nan 0.000 0.466 96 L N 1.499 122.722 121.223 -0.000 0.000 2.549 96 L HA -0.059 4.280 4.340 -0.001 0.000 0.229 96 L C 0.379 177.190 176.870 -0.099 0.000 1.158 96 L CA 0.127 54.906 54.840 -0.101 0.000 0.842 96 L CB -0.307 41.648 42.059 -0.173 0.000 0.952 96 L HN -0.020 nan 8.230 nan 0.000 0.452 97 L N 0.843 122.067 121.223 0.002 0.000 2.513 97 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 97 L C 1.077 177.931 176.870 -0.027 0.000 1.187 97 L CA 0.416 55.249 54.840 -0.011 0.000 0.895 97 L CB -0.589 41.500 42.059 0.051 0.000 1.147 97 L HN 0.070 nan 8.230 nan 0.000 0.483 98 A N 0.000 122.798 122.820 -0.037 0.000 2.254 98 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 98 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 98 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486