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 1xtc_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIYTL NDKIFSYTES LAGKREMAII TFKNGAIFQV DATA SEQUENCE EVPSSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcTWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.107 62.100 0.011 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 P HA 0.450 nan 4.420 nan 0.000 0.272 2 P C 0.233 177.536 177.300 0.005 0.000 1.240 2 P CA -0.399 62.705 63.100 0.007 0.000 0.791 2 P CB 0.657 32.365 31.700 0.013 0.000 0.978 3 Q N -0.281 119.519 119.800 -0.000 0.000 2.214 3 Q HA 0.117 4.458 4.340 0.001 0.000 0.229 3 Q C -0.372 175.625 176.000 -0.006 0.000 0.835 3 Q CA -0.007 55.794 55.803 -0.002 0.000 0.953 3 Q CB 0.245 28.981 28.738 -0.003 0.000 1.131 3 Q HN 0.603 nan 8.270 nan 0.000 0.501 4 N N -1.193 117.503 118.700 -0.007 0.000 2.455 4 N HA 0.215 4.955 4.740 0.001 0.000 0.278 4 N C 0.032 175.534 175.510 -0.014 0.000 1.291 4 N CA -0.671 52.371 53.050 -0.013 0.000 0.780 4 N CB 0.729 39.206 38.487 -0.017 0.000 1.520 4 N HN -0.094 nan 8.380 nan 0.000 0.486 5 I N -0.489 120.066 120.570 -0.024 0.000 2.493 5 I HA -0.198 3.972 4.170 0.001 0.000 0.254 5 I C 0.770 176.867 176.117 -0.035 0.000 1.160 5 I CA 1.402 62.681 61.300 -0.034 0.000 1.445 5 I CB -0.101 37.869 38.000 -0.051 0.000 1.086 5 I HN 0.701 nan 8.210 nan 0.000 0.433 6 T N -0.326 114.207 114.554 -0.033 0.000 2.857 6 T HA -0.097 4.253 4.350 0.001 0.000 0.266 6 T C 1.456 176.141 174.700 -0.024 0.000 1.048 6 T CA 1.187 63.265 62.100 -0.036 0.000 1.139 6 T CB -0.315 68.529 68.868 -0.039 0.000 0.874 6 T HN 0.352 nan 8.240 nan 0.000 0.455 7 D N 0.940 121.331 120.400 -0.015 0.000 2.183 7 D HA 0.063 4.704 4.640 0.001 0.000 0.203 7 D C 2.009 178.313 176.300 0.008 0.000 0.969 7 D CA 0.324 54.319 54.000 -0.007 0.000 0.842 7 D CB -0.216 40.579 40.800 -0.007 0.000 0.957 7 D HN 0.275 nan 8.370 nan 0.000 0.484 8 L N 0.156 121.393 121.223 0.023 0.000 2.027 8 L HA -0.121 4.220 4.340 0.001 0.000 0.206 8 L C 2.329 179.287 176.870 0.146 0.000 1.074 8 L CA 1.074 55.962 54.840 0.080 0.000 0.745 8 L CB -0.184 41.912 42.059 0.062 0.000 0.898 8 L HN 0.051 nan 8.230 nan 0.000 0.433 9 c N 0.074 118.713 118.600 0.064 0.000 2.430 9 c HA 0.005 4.575 4.570 0.001 0.000 0.288 9 c C 2.494 176.618 174.090 0.056 0.000 1.448 9 c CA 0.834 57.188 56.329 0.042 0.000 1.784 9 c CB -1.163 41.312 42.510 -0.058 0.000 1.776 9 c HN 0.647 nan 8.230 nan 0.000 0.547 10 A N -0.964 121.869 122.820 0.022 0.000 2.390 10 A HA 0.133 4.453 4.320 0.001 0.000 0.232 10 A C 1.947 179.526 177.584 -0.009 0.000 1.233 10 A CA 0.501 52.515 52.037 -0.038 0.000 0.907 10 A CB -0.471 18.488 19.000 -0.068 0.000 0.967 10 A HN 0.693 nan 8.150 nan 0.000 0.512 11 E N -0.887 119.296 120.200 -0.028 0.000 2.347 11 E HA -0.079 4.272 4.350 0.001 0.000 0.196 11 E C -0.672 175.699 176.600 -0.382 0.000 1.008 11 E CA 0.462 56.750 56.400 -0.187 0.000 0.852 11 E CB -0.038 29.489 29.700 -0.288 0.000 0.783 11 E HN 0.611 nan 8.360 nan 0.000 0.505 12 Y N 0.006 120.406 120.300 0.166 0.000 2.360 12 Y HA 0.331 4.881 4.550 0.000 0.000 0.337 12 Y C -0.430 175.638 175.900 0.281 0.000 1.039 12 Y CA -0.947 57.303 58.100 0.250 0.000 1.109 12 Y CB 1.177 39.785 38.460 0.247 0.000 1.201 12 Y HN -0.000 nan 8.280 nan 0.000 0.458 13 H N 1.479 120.688 119.070 0.232 0.000 2.473 13 H HA 0.319 4.876 4.556 0.001 0.000 0.327 13 H C 0.097 175.574 175.328 0.248 0.000 1.105 13 H CA -1.150 55.001 56.048 0.173 0.000 1.280 13 H CB 0.870 30.691 29.762 0.099 0.000 1.450 13 H HN 0.698 nan 8.280 nan 0.000 0.492 14 N N -0.201 118.651 118.700 0.253 0.000 3.049 14 N HA -0.127 4.613 4.740 0.001 0.000 0.243 14 N C -0.877 174.838 175.510 0.341 0.000 1.053 14 N CA 0.961 54.174 53.050 0.272 0.000 0.869 14 N CB -0.681 37.968 38.487 0.269 0.000 1.114 14 N HN 0.620 nan 8.380 nan 0.000 0.547 15 T N -0.699 113.961 114.554 0.177 0.000 2.889 15 T HA 0.681 5.031 4.350 0.001 0.000 0.278 15 T C -0.398 174.278 174.700 -0.041 0.000 0.995 15 T CA -0.559 61.535 62.100 -0.010 0.000 0.966 15 T CB 2.500 71.291 68.868 -0.129 0.000 1.237 15 T HN 0.166 nan 8.240 nan 0.000 0.591 16 Q N -0.004 119.746 119.800 -0.084 0.000 2.541 16 Q HA 0.385 4.725 4.340 0.001 0.000 0.259 16 Q C -2.030 173.948 176.000 -0.036 0.000 0.974 16 Q CA -0.439 55.332 55.803 -0.053 0.000 0.955 16 Q CB 1.649 30.380 28.738 -0.012 0.000 1.517 16 Q HN 0.612 nan 8.270 nan 0.000 0.412 17 I N 3.170 123.684 120.570 -0.094 0.000 2.392 17 I HA 0.323 4.493 4.170 0.001 0.000 0.295 17 I C -1.055 174.926 176.117 -0.227 0.000 0.985 17 I CA -0.699 60.544 61.300 -0.094 0.000 1.221 17 I CB 0.967 38.911 38.000 -0.094 0.000 1.366 17 I HN 0.639 nan 8.210 nan 0.000 0.467 18 Y N 3.245 123.466 120.300 -0.131 0.000 2.447 18 Y HA 0.228 4.778 4.550 0.001 0.000 0.325 18 Y C 0.231 176.033 175.900 -0.163 0.000 0.976 18 Y CA -0.639 57.382 58.100 -0.131 0.000 1.280 18 Y CB 1.664 39.989 38.460 -0.224 0.000 1.104 18 Y HN 0.415 nan 8.280 nan 0.000 0.486 19 T N 5.071 119.580 114.554 -0.075 0.000 2.729 19 T HA 0.165 4.516 4.350 0.001 0.000 0.296 19 T C 0.741 175.389 174.700 -0.087 0.000 0.928 19 T CA -0.357 61.697 62.100 -0.077 0.000 1.045 19 T CB 1.032 69.856 68.868 -0.074 0.000 0.902 19 T HN 0.453 nan 8.240 nan 0.000 0.500 20 L N 2.385 123.513 121.223 -0.158 0.000 2.577 20 L HA 0.308 4.648 4.340 0.001 0.000 0.225 20 L C 1.288 178.055 176.870 -0.172 0.000 1.053 20 L CA 0.563 55.238 54.840 -0.274 0.000 0.866 20 L CB -0.982 40.636 42.059 -0.735 0.000 1.132 20 L HN 0.667 nan 8.230 nan 0.000 0.486 21 N N 2.448 121.077 118.700 -0.118 0.000 2.701 21 N HA -0.194 4.547 4.740 0.001 0.000 0.250 21 N C -0.170 175.334 175.510 -0.010 0.000 1.046 21 N CA 1.323 54.344 53.050 -0.048 0.000 0.733 21 N CB -0.711 37.754 38.487 -0.036 0.000 0.973 21 N HN 0.692 nan 8.380 nan 0.000 0.541 22 D N -1.523 118.882 120.400 0.008 0.000 2.643 22 D HA 0.223 4.863 4.640 0.001 0.000 0.283 22 D C -0.511 175.968 176.300 0.299 0.000 1.242 22 D CA -0.685 53.391 54.000 0.126 0.000 0.863 22 D CB 0.983 41.861 40.800 0.129 0.000 1.382 22 D HN 0.161 nan 8.370 nan 0.000 0.444 23 K N 0.564 121.136 120.400 0.288 0.000 2.185 23 K HA 0.428 4.748 4.320 0.001 0.000 0.271 23 K C 0.691 177.490 176.600 0.333 0.000 1.013 23 K CA -0.840 55.609 56.287 0.270 0.000 0.943 23 K CB 1.032 33.602 32.500 0.118 0.000 0.998 23 K HN 0.314 nan 8.250 nan 0.000 0.468 24 I N 2.825 123.479 120.570 0.140 0.000 2.752 24 I HA -0.072 4.099 4.170 0.001 0.000 0.287 24 I C 0.946 177.128 176.117 0.109 0.000 1.188 24 I CA -0.001 61.225 61.300 -0.124 0.000 1.427 24 I CB -0.496 37.441 38.000 -0.105 0.000 1.365 24 I HN 0.810 nan 8.210 nan 0.000 0.585 25 F N 4.498 124.428 119.950 -0.033 0.000 2.387 25 F HA 0.042 4.570 4.527 0.001 0.000 0.294 25 F C 1.006 176.913 175.800 0.179 0.000 1.093 25 F CA 0.362 58.411 58.000 0.082 0.000 1.420 25 F CB 0.302 39.333 39.000 0.051 0.000 1.086 25 F HN 0.651 nan 8.300 nan 0.000 0.531 26 S N -1.313 114.217 115.700 -0.282 0.000 2.552 26 S HA 0.434 4.904 4.470 0.001 0.000 0.272 26 S C -1.730 172.672 174.600 -0.330 0.000 1.150 26 S CA -0.670 57.287 58.200 -0.405 0.000 0.849 26 S CB 1.547 64.443 63.200 -0.507 0.000 1.113 26 S HN 0.278 nan 8.310 nan 0.000 0.458 27 Y N 0.744 120.623 120.300 -0.703 0.000 2.433 27 Y HA 0.654 5.205 4.550 0.002 0.000 0.337 27 Y C -1.171 174.490 175.900 -0.399 0.000 1.026 27 Y CA -0.171 57.597 58.100 -0.553 0.000 1.037 27 Y CB 2.244 40.252 38.460 -0.754 0.000 1.245 27 Y HN 0.914 nan 8.280 nan 0.000 0.443 28 T N 6.090 120.252 114.554 -0.653 0.000 2.841 28 T HA 0.463 4.814 4.350 0.001 0.000 0.283 28 T C -1.428 172.794 174.700 -0.796 0.000 1.000 28 T CA -0.855 60.916 62.100 -0.548 0.000 0.977 28 T CB 1.289 69.964 68.868 -0.322 0.000 0.979 28 T HN 0.659 nan 8.240 nan 0.000 0.446 29 E N 0.607 120.484 120.200 -0.539 0.000 2.275 29 E HA 0.648 4.999 4.350 0.001 0.000 0.270 29 E C -1.045 175.442 176.600 -0.189 0.000 0.882 29 E CA -0.931 55.240 56.400 -0.381 0.000 0.758 29 E CB 1.839 31.372 29.700 -0.278 0.000 1.195 29 E HN 0.377 nan 8.360 nan 0.000 0.419 30 S N 2.748 118.362 115.700 -0.142 0.000 2.549 30 S HA 0.498 4.968 4.470 0.001 0.000 0.297 30 S C -0.284 174.282 174.600 -0.056 0.000 1.115 30 S CA -0.764 57.382 58.200 -0.089 0.000 1.059 30 S CB 1.086 64.236 63.200 -0.084 0.000 1.046 30 S HN 0.713 nan 8.310 nan 0.000 0.506 31 L N 3.573 124.771 121.223 -0.042 0.000 3.429 31 L HA 0.689 5.029 4.340 0.001 0.000 0.311 31 L C -0.022 176.834 176.870 -0.024 0.000 1.274 31 L CA -0.070 54.754 54.840 -0.027 0.000 1.037 31 L CB 0.383 42.430 42.059 -0.020 0.000 1.433 31 L HN 0.606 nan 8.230 nan 0.000 0.614 32 A N 0.833 123.636 122.820 -0.028 0.000 2.478 32 A HA 0.643 4.963 4.320 0.001 0.000 0.327 32 A C 1.016 178.586 177.584 -0.023 0.000 1.431 32 A CA -0.006 52.016 52.037 -0.025 0.000 1.014 32 A CB -0.787 18.197 19.000 -0.028 0.000 1.143 32 A HN 0.683 nan 8.150 nan 0.000 0.532 33 G N 2.909 111.697 108.800 -0.019 0.000 2.924 33 G HA2 -0.074 3.886 3.960 0.001 0.000 0.330 33 G HA3 -0.074 3.886 3.960 0.001 0.000 0.330 33 G C 0.787 175.676 174.900 -0.019 0.000 0.207 33 G CA 1.132 46.222 45.100 -0.018 0.000 1.226 33 G HN 2.203 nan 8.290 nan 0.000 0.313 34 K N -0.092 120.296 120.400 -0.019 0.000 3.578 34 K HA -0.238 4.083 4.320 0.001 0.000 0.270 34 K C 0.995 177.583 176.600 -0.020 0.000 1.003 34 K CA 1.676 57.951 56.287 -0.021 0.000 1.128 34 K CB -1.011 31.477 32.500 -0.021 0.000 1.341 34 K HN 0.483 nan 8.250 nan 0.000 0.499 35 R N 2.205 122.692 120.500 -0.021 0.000 3.039 35 R HA 0.226 4.567 4.340 0.001 0.000 0.336 35 R C -0.905 175.378 176.300 -0.029 0.000 1.258 35 R CA 0.090 56.175 56.100 -0.025 0.000 1.125 35 R CB 0.163 30.445 30.300 -0.030 0.000 1.427 35 R HN 0.506 nan 8.270 nan 0.000 0.588 36 E N 1.876 122.064 120.200 -0.020 0.000 2.028 36 E HA 0.389 4.740 4.350 0.001 0.000 0.266 36 E C 0.422 177.017 176.600 -0.008 0.000 0.962 36 E CA -0.178 56.211 56.400 -0.018 0.000 0.784 36 E CB 0.862 30.556 29.700 -0.010 0.000 1.114 36 E HN 0.171 nan 8.360 nan 0.000 0.414 37 M N -0.374 119.212 119.600 -0.024 0.000 3.419 37 M HA 0.821 5.301 4.480 0.001 0.000 0.287 37 M C -1.764 174.498 176.300 -0.063 0.000 1.333 37 M CA -1.200 54.091 55.300 -0.016 0.000 0.843 37 M CB 1.541 34.133 32.600 -0.013 0.000 1.686 37 M HN 0.233 nan 8.290 nan 0.000 0.491 38 A N 0.935 123.720 122.820 -0.059 0.000 2.413 38 A HA 0.951 5.272 4.320 0.001 0.000 0.307 38 A C -1.298 176.212 177.584 -0.125 0.000 1.087 38 A CA -0.808 51.136 52.037 -0.155 0.000 0.750 38 A CB 1.594 20.536 19.000 -0.097 0.000 1.296 38 A HN 0.788 nan 8.150 nan 0.000 0.423 39 I N 1.870 122.301 120.570 -0.232 0.000 2.512 39 I HA 0.365 4.535 4.170 0.001 0.000 0.287 39 I C -1.459 174.575 176.117 -0.139 0.000 1.069 39 I CA -0.377 60.838 61.300 -0.142 0.000 1.056 39 I CB 1.800 39.722 38.000 -0.129 0.000 1.229 39 I HN 0.468 nan 8.210 nan 0.000 0.429 40 I N 4.557 125.108 120.570 -0.031 0.000 2.530 40 I HA 0.532 4.702 4.170 0.001 0.000 0.297 40 I C -0.024 176.063 176.117 -0.049 0.000 1.011 40 I CA 0.010 61.302 61.300 -0.013 0.000 1.107 40 I CB 2.291 40.343 38.000 0.088 0.000 1.285 40 I HN 0.442 nan 8.210 nan 0.000 0.436 41 T N 5.406 119.868 114.554 -0.153 0.000 2.909 41 T HA 0.632 4.982 4.350 0.001 0.000 0.299 41 T C -1.183 173.376 174.700 -0.236 0.000 1.073 41 T CA -0.285 61.759 62.100 -0.094 0.000 0.999 41 T CB 0.667 69.545 68.868 0.017 0.000 1.098 41 T HN 0.103 nan 8.240 nan 0.000 0.477 42 F N 1.570 121.645 119.950 0.208 0.000 2.556 42 F HA 0.505 5.032 4.527 0.000 0.000 0.327 42 F C 1.386 177.278 175.800 0.154 0.000 1.059 42 F CA -1.113 57.024 58.000 0.228 0.000 0.953 42 F CB 1.660 40.799 39.000 0.232 0.000 1.227 42 F HN 0.495 nan 8.300 nan 0.000 0.478 43 K N 1.759 122.347 120.400 0.313 0.000 2.074 43 K HA -0.264 4.056 4.320 0.001 0.000 0.209 43 K C 1.248 177.845 176.600 -0.005 0.000 1.048 43 K CA 2.549 58.832 56.287 -0.006 0.000 0.926 43 K CB -0.437 32.071 32.500 0.014 0.000 0.713 43 K HN 0.740 nan 8.250 nan 0.000 0.444 44 N N -1.782 116.980 118.700 0.103 0.000 2.550 44 N HA 0.037 4.778 4.740 0.001 0.000 0.186 44 N C 1.165 176.720 175.510 0.074 0.000 1.110 44 N CA 1.016 54.113 53.050 0.079 0.000 0.912 44 N CB 0.619 39.165 38.487 0.099 0.000 0.968 44 N HN 0.407 nan 8.380 nan 0.000 0.448 45 G N -0.060 108.795 108.800 0.092 0.000 3.038 45 G HA2 -0.117 3.844 3.960 0.001 0.000 0.197 45 G HA3 -0.117 3.844 3.960 0.001 0.000 0.197 45 G C 0.073 174.993 174.900 0.033 0.000 1.925 45 G CA -0.227 44.901 45.100 0.047 0.000 1.405 45 G HN 0.761 nan 8.290 nan 0.000 0.524 46 A N 0.932 123.779 122.820 0.045 0.000 2.589 46 A HA 0.336 4.657 4.320 0.001 0.000 0.259 46 A C 0.226 177.608 177.584 -0.337 0.000 1.000 46 A CA 1.188 53.112 52.037 -0.188 0.000 0.847 46 A CB -0.628 18.362 19.000 -0.017 0.000 0.885 46 A HN 1.152 nan 8.150 nan 0.000 0.508 47 I N 3.003 123.221 120.570 -0.586 0.000 2.412 47 I HA 0.651 4.821 4.170 0.001 0.000 0.296 47 I C -0.319 175.329 176.117 -0.782 0.000 0.987 47 I CA -0.057 60.966 61.300 -0.461 0.000 1.180 47 I CB 1.193 39.044 38.000 -0.247 0.000 1.340 47 I HN 0.456 nan 8.210 nan 0.000 0.455 48 F N 3.095 123.058 119.950 0.022 0.000 2.576 48 F HA 0.615 5.143 4.527 0.002 0.000 0.313 48 F C -0.209 175.608 175.800 0.027 0.000 1.078 48 F CA -0.751 57.270 58.000 0.035 0.000 0.921 48 F CB 1.875 40.909 39.000 0.058 0.000 1.232 48 F HN 0.481 nan 8.300 nan 0.000 0.459 49 Q N 1.013 120.950 119.800 0.228 0.000 2.356 49 Q HA 0.752 5.092 4.340 0.001 0.000 0.270 49 Q C -1.905 174.182 176.000 0.144 0.000 1.058 49 Q CA -1.063 54.822 55.803 0.136 0.000 0.802 49 Q CB 2.415 31.210 28.738 0.094 0.000 1.303 49 Q HN 0.483 nan 8.270 nan 0.000 0.444 50 V N 1.935 121.913 119.914 0.106 0.000 2.385 50 V HA 0.222 4.342 4.120 0.001 0.000 0.269 50 V C 0.191 176.347 176.094 0.104 0.000 1.043 50 V CA -0.548 61.816 62.300 0.107 0.000 0.906 50 V CB 0.470 32.346 31.823 0.090 0.000 0.995 50 V HN 0.822 nan 8.190 nan 0.000 0.467 51 E N 2.484 122.767 120.200 0.138 0.000 2.408 51 E HA 0.254 4.604 4.350 0.001 0.000 0.259 51 E C -0.481 176.215 176.600 0.161 0.000 1.110 51 E CA -0.487 56.002 56.400 0.149 0.000 0.929 51 E CB 1.279 31.098 29.700 0.198 0.000 0.971 51 E HN 0.554 nan 8.360 nan 0.000 0.438 52 V N 4.499 124.476 119.914 0.105 0.000 2.479 52 V HA 0.028 4.149 4.120 0.001 0.000 0.281 52 V C -1.769 174.343 176.094 0.031 0.000 1.031 52 V CA -1.124 61.208 62.300 0.054 0.000 1.038 52 V CB 0.501 32.328 31.823 0.007 0.000 0.981 52 V HN 0.636 nan 8.190 nan 0.000 0.478 53 P HA -0.002 nan 4.420 nan 0.000 0.272 53 P C 0.655 177.681 177.300 -0.456 0.000 1.542 53 P CA 0.318 63.404 63.100 -0.023 0.000 0.846 53 P CB -0.176 31.591 31.700 0.112 0.000 1.782 54 S N 0.330 115.637 115.700 -0.655 0.000 2.280 54 S HA 0.023 4.494 4.470 0.001 0.000 0.204 54 S C 1.596 175.878 174.600 -0.529 0.000 1.402 54 S CA 0.398 58.317 58.200 -0.469 0.000 1.162 54 S CB -0.441 62.601 63.200 -0.262 0.000 0.673 54 S HN 0.235 nan 8.310 nan 0.000 0.428 55 S N 1.345 116.852 115.700 -0.321 0.000 2.539 55 S HA 0.037 4.508 4.470 0.001 0.000 0.221 55 S C 1.630 176.180 174.600 -0.083 0.000 0.987 55 S CA -0.347 57.753 58.200 -0.166 0.000 0.929 55 S CB 0.118 63.260 63.200 -0.097 0.000 0.832 55 S HN 0.573 nan 8.310 nan 0.000 0.492 56 Q N 0.897 120.662 119.800 -0.059 0.000 2.482 56 Q HA 0.021 4.362 4.340 0.001 0.000 0.209 56 Q C -0.565 175.599 176.000 0.273 0.000 0.961 56 Q CA 0.772 56.627 55.803 0.087 0.000 0.945 56 Q CB -0.422 28.344 28.738 0.047 0.000 1.012 56 Q HN 0.479 nan 8.270 nan 0.000 0.515 57 H N 0.569 119.594 119.070 -0.075 0.000 2.502 57 H HA 0.479 5.036 4.556 0.001 0.000 0.338 57 H C -0.173 175.144 175.328 -0.018 0.000 1.155 57 H CA -1.541 54.480 56.048 -0.044 0.000 1.237 57 H CB 1.429 31.179 29.762 -0.020 0.000 1.534 57 H HN 0.132 nan 8.280 nan 0.000 0.523 58 I N 0.936 121.584 120.570 0.130 0.000 2.918 58 I HA 0.083 4.253 4.170 0.001 0.000 0.316 58 I C 0.351 176.520 176.117 0.086 0.000 1.001 58 I CA -0.704 60.646 61.300 0.083 0.000 1.142 58 I CB 1.392 39.433 38.000 0.068 0.000 1.356 58 I HN 0.650 nan 8.210 nan 0.000 0.524 59 D N 1.750 122.187 120.400 0.061 0.000 2.219 59 D HA -0.171 4.470 4.640 0.001 0.000 0.205 59 D C 1.740 178.073 176.300 0.055 0.000 0.970 59 D CA 1.405 55.438 54.000 0.055 0.000 0.851 59 D CB -0.332 40.491 40.800 0.039 0.000 0.943 59 D HN 0.541 nan 8.370 nan 0.000 0.488 60 S N 0.597 116.328 115.700 0.052 0.000 2.400 60 S HA -0.254 4.217 4.470 0.001 0.000 0.232 60 S C 1.878 176.505 174.600 0.045 0.000 1.025 60 S CA 1.214 59.441 58.200 0.046 0.000 0.993 60 S CB -0.467 62.761 63.200 0.047 0.000 0.808 60 S HN 0.448 nan 8.310 nan 0.000 0.478 61 Q N 0.946 120.775 119.800 0.050 0.000 2.083 61 Q HA 0.002 4.342 4.340 0.001 0.000 0.198 61 Q C 1.881 177.912 176.000 0.052 0.000 0.969 61 Q CA 0.576 56.399 55.803 0.034 0.000 0.838 61 Q CB -0.261 28.472 28.738 -0.008 0.000 0.900 61 Q HN 0.290 nan 8.270 nan 0.000 0.436 62 K N 1.776 122.227 120.400 0.086 0.000 2.097 62 K HA -0.192 4.129 4.320 0.001 0.000 0.214 62 K C 1.693 178.333 176.600 0.066 0.000 1.052 62 K CA 1.601 57.947 56.287 0.098 0.000 0.932 62 K CB -0.340 32.209 32.500 0.082 0.000 0.716 62 K HN 0.326 nan 8.250 nan 0.000 0.455 63 K N -0.204 120.226 120.400 0.049 0.000 2.444 63 K HA 0.182 4.503 4.320 0.001 0.000 0.193 63 K C 1.711 178.331 176.600 0.033 0.000 1.024 63 K CA 0.613 56.923 56.287 0.039 0.000 1.077 63 K CB 0.375 32.894 32.500 0.032 0.000 0.833 63 K HN 0.087 nan 8.250 nan 0.000 0.517 64 A N 1.200 124.039 122.820 0.032 0.000 2.147 64 A HA 0.123 4.443 4.320 0.001 0.000 0.211 64 A C 1.912 179.511 177.584 0.025 0.000 1.160 64 A CA 0.126 52.177 52.037 0.023 0.000 0.781 64 A CB -0.261 18.749 19.000 0.016 0.000 0.842 64 A HN 0.159 nan 8.150 nan 0.000 0.475 65 I N -0.782 119.809 120.570 0.036 0.000 2.716 65 I HA -0.057 4.114 4.170 0.001 0.000 0.259 65 I C 1.849 177.999 176.117 0.053 0.000 1.172 65 I CA 0.633 61.961 61.300 0.046 0.000 1.478 65 I CB -0.212 37.829 38.000 0.067 0.000 1.104 65 I HN 0.115 nan 8.210 nan 0.000 0.439 66 E N 1.261 121.490 120.200 0.049 0.000 2.216 66 E HA -0.121 4.229 4.350 0.001 0.000 0.192 66 E C 2.146 178.771 176.600 0.043 0.000 0.988 66 E CA 0.595 57.023 56.400 0.047 0.000 0.834 66 E CB -0.178 29.547 29.700 0.041 0.000 0.772 66 E HN 0.480 nan 8.360 nan 0.000 0.479 67 R N 0.266 120.787 120.500 0.035 0.000 2.119 67 R HA -0.021 4.320 4.340 0.001 0.000 0.222 67 R C 2.155 178.473 176.300 0.031 0.000 1.088 67 R CA 0.938 57.055 56.100 0.028 0.000 0.984 67 R CB -0.105 30.207 30.300 0.021 0.000 0.884 67 R HN 0.021 nan 8.270 nan 0.000 0.447 68 M N 1.229 120.850 119.600 0.035 0.000 2.175 68 M HA -0.054 4.426 4.480 0.001 0.000 0.264 68 M C 1.466 177.806 176.300 0.067 0.000 1.063 68 M CA 1.821 57.145 55.300 0.040 0.000 1.119 68 M CB 0.185 32.805 32.600 0.033 0.000 1.377 68 M HN 0.008 nan 8.290 nan 0.000 0.415 69 K N -0.620 119.830 120.400 0.084 0.000 2.296 69 K HA -0.069 4.252 4.320 0.001 0.000 0.200 69 K C 1.437 178.116 176.600 0.131 0.000 1.048 69 K CA 0.957 57.325 56.287 0.135 0.000 0.966 69 K CB -0.118 32.459 32.500 0.128 0.000 0.754 69 K HN 0.292 nan 8.250 nan 0.000 0.466 70 D N 0.451 120.895 120.400 0.073 0.000 2.123 70 D HA -0.080 4.561 4.640 0.001 0.000 0.200 70 D C 1.761 178.064 176.300 0.005 0.000 0.976 70 D CA 1.212 55.233 54.000 0.035 0.000 0.831 70 D CB -0.057 40.760 40.800 0.028 0.000 0.974 70 D HN 0.033 nan 8.370 nan 0.000 0.469 71 T N 1.227 115.791 114.554 0.016 0.000 2.674 71 T HA -0.045 4.305 4.350 0.001 0.000 0.265 71 T C 1.034 175.737 174.700 0.005 0.000 1.039 71 T CA 0.521 62.626 62.100 0.008 0.000 1.150 71 T CB -0.254 68.625 68.868 0.017 0.000 0.864 71 T HN 0.056 nan 8.240 nan 0.000 0.427 72 L N 1.191 122.435 121.223 0.035 0.000 2.467 72 L HA 0.327 4.668 4.340 0.001 0.000 0.270 72 L C 1.565 178.352 176.870 -0.138 0.000 1.205 72 L CA -0.479 54.382 54.840 0.035 0.000 0.828 72 L CB 0.077 42.229 42.059 0.155 0.000 1.101 72 L HN 0.190 nan 8.230 nan 0.000 0.479 73 R N 1.102 121.400 120.500 -0.337 0.000 1.231 73 R HA -0.265 4.076 4.340 0.001 0.000 0.033 73 R C 1.499 177.684 176.300 -0.192 0.000 0.957 73 R CA 2.252 58.021 56.100 -0.552 0.000 1.983 73 R CB -1.567 28.333 30.300 -0.666 0.000 0.184 73 R HN 0.875 nan 8.270 nan 0.000 0.729 74 I N -0.020 120.478 120.570 -0.120 0.000 2.179 74 I HA 0.007 4.177 4.170 0.001 0.000 0.242 74 I C 2.171 178.244 176.117 -0.074 0.000 1.088 74 I CA 2.587 63.843 61.300 -0.074 0.000 1.357 74 I CB -0.468 37.505 38.000 -0.045 0.000 1.051 74 I HN 0.350 nan 8.210 nan 0.000 0.409 75 A N -0.724 122.062 122.820 -0.057 0.000 2.168 75 A HA -0.129 4.191 4.320 0.001 0.000 0.215 75 A C 2.163 179.697 177.584 -0.083 0.000 1.152 75 A CA 1.328 53.338 52.037 -0.045 0.000 0.716 75 A CB -1.055 17.947 19.000 0.003 0.000 0.794 75 A HN 0.789 nan 8.150 nan 0.000 0.465 76 Y N -0.790 119.415 120.300 -0.159 0.000 2.389 76 Y HA 0.131 4.681 4.550 0.001 0.000 0.292 76 Y C 1.667 177.481 175.900 -0.144 0.000 1.117 76 Y CA 0.581 58.574 58.100 -0.179 0.000 1.195 76 Y CB 0.040 38.316 38.460 -0.308 0.000 1.076 76 Y HN 0.135 nan 8.280 nan 0.000 0.548 77 L N -0.141 120.899 121.223 -0.305 0.000 2.072 77 L HA -0.102 4.238 4.340 0.001 0.000 0.205 77 L C 2.317 179.044 176.870 -0.238 0.000 1.079 77 L CA 1.945 56.635 54.840 -0.250 0.000 0.752 77 L CB -1.678 40.332 42.059 -0.081 0.000 0.906 77 L HN 0.223 nan 8.230 nan 0.000 0.436 78 T N -1.038 113.408 114.554 -0.180 0.000 2.867 78 T HA -0.137 4.214 4.350 0.001 0.000 0.268 78 T C 0.985 175.606 174.700 -0.132 0.000 1.057 78 T CA 1.097 63.122 62.100 -0.124 0.000 1.136 78 T CB 0.063 68.880 68.868 -0.084 0.000 0.874 78 T HN 0.391 nan 8.240 nan 0.000 0.466 79 E N -1.201 118.888 120.200 -0.186 0.000 4.028 79 E HA -0.184 4.166 4.350 0.001 0.000 0.343 79 E C 0.428 176.993 176.600 -0.059 0.000 0.700 79 E CA 0.032 56.343 56.400 -0.148 0.000 1.288 79 E CB -1.646 27.978 29.700 -0.127 0.000 1.677 79 E HN 0.621 nan 8.360 nan 0.000 0.424 80 A N 0.941 123.735 122.820 -0.044 0.000 2.609 80 A HA 0.122 4.442 4.320 0.001 0.000 0.235 80 A C 0.309 177.915 177.584 0.036 0.000 1.092 80 A CA 0.866 52.901 52.037 -0.004 0.000 0.780 80 A CB 0.272 19.272 19.000 0.001 0.000 1.031 80 A HN 0.101 nan 8.150 nan 0.000 0.515 81 K N 0.227 120.656 120.400 0.048 0.000 2.234 81 K HA 0.489 4.809 4.320 0.001 0.000 0.277 81 K C -0.880 175.766 176.600 0.077 0.000 1.038 81 K CA -0.128 56.205 56.287 0.076 0.000 0.888 81 K CB 1.434 33.962 32.500 0.045 0.000 1.091 81 K HN 0.397 nan 8.250 nan 0.000 0.467 82 V N 4.205 124.199 119.914 0.132 0.000 2.546 82 V HA 0.078 4.199 4.120 0.001 0.000 0.284 82 V C 1.067 177.163 176.094 0.002 0.000 1.050 82 V CA -0.045 62.311 62.300 0.094 0.000 0.981 82 V CB 1.272 33.235 31.823 0.233 0.000 0.990 82 V HN 0.915 nan 8.190 nan 0.000 0.474 83 E N 3.349 123.534 120.200 -0.025 0.000 2.290 83 E HA 0.240 4.590 4.350 0.001 0.000 0.199 83 E C 0.284 176.838 176.600 -0.076 0.000 0.912 83 E CA -0.100 56.271 56.400 -0.048 0.000 0.924 83 E CB 0.564 30.246 29.700 -0.031 0.000 0.901 83 E HN 0.540 nan 8.360 nan 0.000 0.487 84 K N 0.293 120.649 120.400 -0.073 0.000 2.469 84 K HA 0.448 4.768 4.320 0.001 0.000 0.254 84 K C -1.850 174.684 176.600 -0.110 0.000 0.939 84 K CA -0.762 55.474 56.287 -0.085 0.000 0.812 84 K CB 2.177 34.636 32.500 -0.069 0.000 1.301 84 K HN -0.071 nan 8.250 nan 0.000 0.433 85 L N 2.412 123.560 121.223 -0.126 0.000 2.372 85 L HA 0.381 4.721 4.340 0.001 0.000 0.274 85 L C -0.904 175.879 176.870 -0.145 0.000 0.988 85 L CA -0.756 53.957 54.840 -0.212 0.000 0.833 85 L CB 1.154 42.909 42.059 -0.506 0.000 1.236 85 L HN 0.778 nan 8.230 nan 0.000 0.410 86 c N 3.605 122.093 118.600 -0.187 0.000 2.369 86 c HA 0.833 5.404 4.570 0.001 0.000 0.358 86 c C 0.415 174.316 174.090 -0.314 0.000 1.274 86 c CA 0.209 56.407 56.329 -0.219 0.000 1.935 86 c CB 0.348 42.720 42.510 -0.229 0.000 2.431 86 c HN 0.947 nan 8.230 nan 0.000 0.545 87 T N 5.905 120.276 114.554 -0.304 0.000 2.923 87 T HA 0.396 4.747 4.350 0.001 0.000 0.311 87 T C -1.329 173.206 174.700 -0.275 0.000 1.183 87 T CA -0.238 61.704 62.100 -0.263 0.000 1.020 87 T CB 0.749 69.534 68.868 -0.139 0.000 1.165 87 T HN 0.728 nan 8.240 nan 0.000 0.482 88 W N 4.656 125.937 121.300 -0.033 0.000 2.335 88 W HA 0.240 4.901 4.660 0.001 0.000 0.306 88 W C 1.058 177.549 176.519 -0.048 0.000 1.216 88 W CA -0.786 56.547 57.345 -0.020 0.000 1.237 88 W CB 0.423 29.887 29.460 0.007 0.000 1.243 88 W HN 0.734 nan 8.180 nan 0.000 0.493 89 N N 1.796 120.559 118.700 0.104 0.000 2.280 89 N HA -0.136 4.604 4.740 0.001 0.000 0.192 89 N C 0.420 176.060 175.510 0.216 0.000 1.109 89 N CA 0.104 53.126 53.050 -0.047 0.000 0.855 89 N CB -0.390 37.996 38.487 -0.168 0.000 0.974 89 N HN 0.332 nan 8.380 nan 0.000 0.482 90 N N 0.305 119.133 118.700 0.213 0.000 2.336 90 N HA 0.010 4.751 4.740 0.001 0.000 0.189 90 N C -0.016 175.583 175.510 0.149 0.000 1.113 90 N CA 0.182 53.330 53.050 0.164 0.000 0.858 90 N CB 0.305 38.869 38.487 0.128 0.000 0.970 90 N HN 0.040 nan 8.380 nan 0.000 0.471 91 K N -0.087 120.433 120.400 0.200 0.000 2.288 91 K HA 0.548 4.869 4.320 0.001 0.000 0.234 91 K C -0.580 176.132 176.600 0.186 0.000 1.037 91 K CA -0.396 55.992 56.287 0.168 0.000 0.914 91 K CB 0.956 33.559 32.500 0.171 0.000 1.197 91 K HN -0.102 nan 8.250 nan 0.000 0.471 92 T N 2.612 117.234 114.554 0.113 0.000 3.335 92 T HA 0.275 4.626 4.350 0.001 0.000 0.321 92 T C -2.391 172.323 174.700 0.023 0.000 0.960 92 T CA -1.053 61.078 62.100 0.051 0.000 1.034 92 T CB 1.685 70.567 68.868 0.023 0.000 1.040 92 T HN 0.407 nan 8.240 nan 0.000 0.454 93 P HA 0.274 nan 4.420 nan 0.000 0.288 93 P C -0.196 177.159 177.300 0.091 0.000 1.291 93 P CA -0.469 62.603 63.100 -0.047 0.000 0.766 93 P CB 0.459 32.096 31.700 -0.105 0.000 1.242 94 H N -1.377 117.712 119.070 0.031 0.000 2.771 94 H HA 0.389 4.946 4.556 0.001 0.000 0.364 94 H C 0.030 175.501 175.328 0.240 0.000 1.133 94 H CA -0.105 56.050 56.048 0.179 0.000 1.423 94 H CB -0.017 29.903 29.762 0.263 0.000 1.425 94 H HN 0.466 nan 8.280 nan 0.000 0.606 95 A N 3.856 126.898 122.820 0.371 0.000 2.291 95 A HA 0.371 4.691 4.320 0.001 0.000 0.311 95 A C 0.180 177.892 177.584 0.215 0.000 1.224 95 A CA -0.712 51.518 52.037 0.321 0.000 0.821 95 A CB -0.042 19.198 19.000 0.402 0.000 1.172 95 A HN 0.652 nan 8.150 nan 0.000 0.494 96 I N 2.199 122.844 120.570 0.126 0.000 2.741 96 I HA 0.015 4.186 4.170 0.001 0.000 0.288 96 I C 1.360 177.385 176.117 -0.155 0.000 1.192 96 I CA 0.716 61.991 61.300 -0.042 0.000 1.426 96 I CB 1.064 39.066 38.000 0.003 0.000 1.367 96 I HN 0.776 nan 8.210 nan 0.000 0.563 97 A N 5.242 127.818 122.820 -0.408 0.000 2.070 97 A HA 0.773 5.093 4.320 0.001 0.000 0.202 97 A C 0.689 178.041 177.584 -0.386 0.000 1.277 97 A CA 0.734 52.362 52.037 -0.681 0.000 0.872 97 A CB 0.372 18.593 19.000 -1.298 0.000 0.933 97 A HN 0.798 nan 8.150 nan 0.000 0.475 98 A N -0.945 121.706 122.820 -0.282 0.000 2.597 98 A HA 0.639 4.960 4.320 0.001 0.000 0.292 98 A C -1.511 175.991 177.584 -0.136 0.000 1.057 98 A CA -0.186 51.746 52.037 -0.175 0.000 0.674 98 A CB 0.489 19.392 19.000 -0.163 0.000 1.278 98 A HN 0.693 nan 8.150 nan 0.000 0.416 99 I N 1.127 121.645 120.570 -0.087 0.000 2.647 99 I HA 0.668 4.839 4.170 0.001 0.000 0.295 99 I C -0.445 175.646 176.117 -0.044 0.000 1.078 99 I CA -0.436 60.827 61.300 -0.062 0.000 1.048 99 I CB 2.297 40.281 38.000 -0.027 0.000 1.239 99 I HN 0.889 nan 8.210 nan 0.000 0.421 100 S N 7.307 122.983 115.700 -0.041 0.000 2.473 100 S HA 0.669 5.140 4.470 0.001 0.000 0.307 100 S C -0.679 173.911 174.600 -0.015 0.000 1.094 100 S CA -0.825 57.356 58.200 -0.030 0.000 1.070 100 S CB 1.752 64.928 63.200 -0.040 0.000 1.019 100 S HN 0.651 nan 8.310 nan 0.000 0.480 101 M N 2.991 122.586 119.600 -0.009 0.000 1.986 101 M HA 0.417 4.897 4.480 0.001 0.000 0.247 101 M C -0.410 175.887 176.300 -0.004 0.000 0.851 101 M CA -0.325 54.975 55.300 0.000 0.000 0.785 101 M CB 1.414 34.017 32.600 0.005 0.000 1.554 101 M HN 0.911 nan 8.290 nan 0.000 0.361 102 A N 2.193 125.009 122.820 -0.006 0.000 2.303 102 A HA 0.699 5.019 4.320 0.001 0.000 0.317 102 A C -0.103 177.478 177.584 -0.004 0.000 1.149 102 A CA -0.695 51.337 52.037 -0.007 0.000 0.822 102 A CB 0.660 19.654 19.000 -0.010 0.000 1.131 102 A HN 0.859 nan 8.150 nan 0.000 0.493 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667