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 3lfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIRRLKDAR LRAGISQEKL GVLAGIDEAS ASARMNQYEK GKHAPDFEMA DATA SEQUENCE NRLAKVLKIP VSYLYTPEDD LAQIILTWNE LNEQERKRIN FYIRKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.075 55.300 -0.375 0.000 0.988 1 M CB 0.000 32.312 32.600 -0.481 0.000 1.302 2 L N 5.312 126.388 121.223 -0.245 0.000 2.276 2 L HA 0.399 4.739 4.340 0.000 0.000 0.286 2 L C 1.460 178.243 176.870 -0.146 0.000 1.061 2 L CA -0.442 54.305 54.840 -0.155 0.000 0.807 2 L CB 1.281 43.245 42.059 -0.157 0.000 1.177 2 L HN 0.810 nan 8.230 nan 0.000 0.429 3 I N 0.567 121.082 120.570 -0.092 0.000 2.546 3 I HA -0.182 3.988 4.170 0.000 0.000 0.255 3 I C 2.410 178.495 176.117 -0.053 0.000 1.163 3 I CA 0.991 62.252 61.300 -0.064 0.000 1.457 3 I CB -0.385 37.596 38.000 -0.031 0.000 1.092 3 I HN 0.786 nan 8.210 nan 0.000 0.434 4 R N 1.220 121.683 120.500 -0.061 0.000 2.115 4 R HA -0.022 4.318 4.340 0.000 0.000 0.226 4 R C 2.106 178.379 176.300 -0.045 0.000 1.100 4 R CA 0.565 56.639 56.100 -0.044 0.000 0.980 4 R CB -0.511 29.762 30.300 -0.045 0.000 0.875 4 R HN 0.287 nan 8.270 nan 0.000 0.445 5 R N 0.957 121.387 120.500 -0.117 0.000 2.066 5 R HA -0.070 4.270 4.340 0.000 0.000 0.232 5 R C 2.319 178.647 176.300 0.048 0.000 1.131 5 R CA 0.984 56.993 56.100 -0.152 0.000 0.955 5 R CB -0.906 29.145 30.300 -0.415 0.000 0.851 5 R HN 0.266 nan 8.270 nan 0.000 0.432 6 L N 1.780 122.991 121.223 -0.019 0.000 1.994 6 L HA -0.143 4.197 4.340 0.000 0.000 0.208 6 L C 2.399 179.293 176.870 0.041 0.000 1.071 6 L CA 1.945 56.793 54.840 0.014 0.000 0.745 6 L CB -0.600 41.440 42.059 -0.032 0.000 0.892 6 L HN 0.041 nan 8.230 nan 0.000 0.431 7 K N -0.763 119.653 120.400 0.025 0.000 2.032 7 K HA -0.221 4.099 4.320 0.000 0.000 0.209 7 K C 1.765 178.393 176.600 0.046 0.000 1.048 7 K CA 1.972 58.276 56.287 0.030 0.000 0.927 7 K CB -0.202 32.308 32.500 0.017 0.000 0.712 7 K HN 0.400 nan 8.250 nan 0.000 0.441 8 D N 0.163 120.605 120.400 0.069 0.000 2.117 8 D HA -0.147 4.493 4.640 0.000 0.000 0.197 8 D C 1.749 178.102 176.300 0.089 0.000 0.987 8 D CA 1.473 55.526 54.000 0.089 0.000 0.829 8 D CB -0.250 40.632 40.800 0.136 0.000 0.961 8 D HN 0.382 nan 8.370 nan 0.000 0.460 9 A N 0.567 123.463 122.820 0.127 0.000 1.929 9 A HA -0.131 4.189 4.320 0.000 0.000 0.216 9 A C 2.161 179.763 177.584 0.031 0.000 1.176 9 A CA 1.277 53.353 52.037 0.065 0.000 0.628 9 A CB -0.395 18.657 19.000 0.086 0.000 0.816 9 A HN 0.110 nan 8.150 nan 0.000 0.444 10 R N -0.204 120.319 120.500 0.039 0.000 2.066 10 R HA -0.040 4.300 4.340 0.000 0.000 0.232 10 R C 1.873 178.183 176.300 0.017 0.000 1.131 10 R CA 1.504 57.618 56.100 0.023 0.000 0.955 10 R CB -0.390 29.925 30.300 0.025 0.000 0.851 10 R HN 0.505 nan 8.270 nan 0.000 0.432 11 L N 0.119 121.355 121.223 0.021 0.000 2.131 11 L HA -0.117 4.223 4.340 0.000 0.000 0.210 11 L C 2.693 179.569 176.870 0.010 0.000 1.092 11 L CA 1.242 56.091 54.840 0.015 0.000 0.759 11 L CB -0.366 41.704 42.059 0.018 0.000 0.903 11 L HN 0.205 nan 8.230 nan 0.000 0.435 12 R N -0.029 120.476 120.500 0.009 0.000 2.120 12 R HA -0.111 4.229 4.340 0.000 0.000 0.234 12 R C 2.328 178.624 176.300 -0.007 0.000 1.123 12 R CA 1.231 57.330 56.100 -0.002 0.000 0.975 12 R CB -0.340 29.952 30.300 -0.014 0.000 0.866 12 R HN 0.344 nan 8.270 nan 0.000 0.446 13 A N -0.029 122.788 122.820 -0.006 0.000 2.119 13 A HA 0.086 4.406 4.320 0.000 0.000 0.217 13 A C 1.460 179.043 177.584 -0.002 0.000 1.153 13 A CA 1.058 53.092 52.037 -0.006 0.000 0.692 13 A CB -0.230 18.767 19.000 -0.004 0.000 0.799 13 A HN 0.464 nan 8.150 nan 0.000 0.458 14 G N -0.584 108.216 108.800 0.001 0.000 2.160 14 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 14 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 14 G C 0.120 175.021 174.900 0.002 0.000 1.022 14 G CA 0.407 45.507 45.100 0.001 0.000 0.741 14 G HN 1.435 nan 8.290 nan 0.000 0.508 15 I N -2.182 118.391 120.570 0.004 0.000 2.892 15 I HA 0.872 5.042 4.170 0.000 0.000 0.306 15 I C 0.492 176.612 176.117 0.006 0.000 1.078 15 I CA -0.653 60.650 61.300 0.004 0.000 1.032 15 I CB 2.100 40.103 38.000 0.004 0.000 1.229 15 I HN 0.296 nan 8.210 nan 0.000 0.435 16 S N 2.713 118.415 115.700 0.004 0.000 2.624 16 S HA 0.238 4.708 4.470 0.000 0.000 0.263 16 S C 0.711 175.314 174.600 0.005 0.000 1.287 16 S CA -0.412 57.790 58.200 0.004 0.000 0.990 16 S CB 1.496 64.696 63.200 0.001 0.000 0.950 16 S HN 0.837 nan 8.310 nan 0.000 0.561 17 Q N 0.402 120.204 119.800 0.003 0.000 2.077 17 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 17 Q C 2.155 178.154 176.000 -0.001 0.000 0.989 17 Q CA 2.048 57.853 55.803 0.002 0.000 0.853 17 Q CB -0.283 28.451 28.738 -0.006 0.000 0.907 17 Q HN 0.936 nan 8.270 nan 0.000 0.418 18 E N 1.000 121.197 120.200 -0.004 0.000 2.051 18 E HA -0.245 4.105 4.350 0.000 0.000 0.192 18 E C 1.993 178.594 176.600 0.001 0.000 0.991 18 E CA 1.335 57.732 56.400 -0.005 0.000 0.799 18 E CB 0.051 29.747 29.700 -0.006 0.000 0.748 18 E HN 0.155 nan 8.360 nan 0.000 0.449 19 K N 0.184 120.586 120.400 0.003 0.000 2.057 19 K HA -0.165 4.155 4.320 0.000 0.000 0.206 19 K C 2.280 178.885 176.600 0.009 0.000 1.050 19 K CA 1.032 57.321 56.287 0.004 0.000 0.935 19 K CB -0.196 32.307 32.500 0.004 0.000 0.715 19 K HN 0.147 nan 8.250 nan 0.000 0.439 20 L N 1.151 122.381 121.223 0.012 0.000 2.012 20 L HA -0.071 4.269 4.340 0.000 0.000 0.210 20 L C 2.163 179.048 176.870 0.026 0.000 1.073 20 L CA 2.472 57.324 54.840 0.019 0.000 0.748 20 L CB -1.155 40.918 42.059 0.025 0.000 0.891 20 L HN 0.323 nan 8.230 nan 0.000 0.431 21 G N -1.295 107.520 108.800 0.024 0.000 2.418 21 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 21 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 21 G C 1.550 176.463 174.900 0.023 0.000 1.158 21 G CA 1.008 46.126 45.100 0.029 0.000 0.771 21 G HN 0.340 nan 8.290 nan 0.000 0.545 22 V N 1.038 120.960 119.914 0.013 0.000 2.295 22 V HA -0.123 3.997 4.120 0.000 0.000 0.246 22 V C 2.918 179.019 176.094 0.013 0.000 1.049 22 V CA 1.510 63.817 62.300 0.011 0.000 1.024 22 V CB -0.451 31.376 31.823 0.006 0.000 0.648 22 V HN 0.346 nan 8.190 nan 0.000 0.447 23 L N 0.152 121.382 121.223 0.012 0.000 2.191 23 L HA -0.118 4.222 4.340 0.000 0.000 0.212 23 L C 2.282 179.159 176.870 0.013 0.000 1.103 23 L CA 1.378 56.224 54.840 0.010 0.000 0.769 23 L CB -0.591 41.472 42.059 0.008 0.000 0.908 23 L HN 0.372 nan 8.230 nan 0.000 0.438 24 A N -0.588 122.244 122.820 0.020 0.000 2.278 24 A HA 0.376 4.696 4.320 0.000 0.000 0.212 24 A C 1.603 179.203 177.584 0.028 0.000 1.213 24 A CA 0.629 52.680 52.037 0.023 0.000 0.840 24 A CB -0.312 18.709 19.000 0.036 0.000 0.866 24 A HN 0.505 nan 8.150 nan 0.000 0.489 25 G N -0.856 107.959 108.800 0.024 0.000 2.141 25 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 25 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 25 G C 0.032 174.950 174.900 0.030 0.000 0.984 25 G CA 0.096 45.210 45.100 0.024 0.000 0.660 25 G HN 0.429 nan 8.290 nan 0.000 0.525 26 I N 1.187 121.777 120.570 0.033 0.000 2.474 26 I HA 0.282 4.452 4.170 0.000 0.000 0.287 26 I C 0.802 176.929 176.117 0.016 0.000 1.048 26 I CA -0.555 60.762 61.300 0.029 0.000 1.383 26 I CB 0.891 38.906 38.000 0.024 0.000 1.412 26 I HN 0.201 nan 8.210 nan 0.000 0.531 27 D N 4.988 125.396 120.400 0.013 0.000 2.525 27 D HA -0.092 4.548 4.640 0.000 0.000 0.235 27 D C 1.302 177.603 176.300 0.002 0.000 1.137 27 D CA 0.099 54.103 54.000 0.007 0.000 0.868 27 D CB 0.918 41.722 40.800 0.006 0.000 1.180 27 D HN 0.486 nan 8.370 nan 0.000 0.465 28 E N 3.198 123.399 120.200 0.001 0.000 2.118 28 E HA -0.251 4.099 4.350 0.000 0.000 0.195 28 E C 1.892 178.489 176.600 -0.005 0.000 0.992 28 E CA 1.251 57.650 56.400 -0.002 0.000 0.804 28 E CB -0.687 29.013 29.700 -0.001 0.000 0.741 28 E HN 0.542 nan 8.360 nan 0.000 0.458 29 A N 1.243 124.060 122.820 -0.005 0.000 2.015 29 A HA -0.054 4.266 4.320 0.000 0.000 0.219 29 A C 2.290 179.867 177.584 -0.012 0.000 1.163 29 A CA 1.489 53.521 52.037 -0.007 0.000 0.646 29 A CB -0.227 18.770 19.000 -0.005 0.000 0.806 29 A HN 0.197 nan 8.150 nan 0.000 0.448 30 S N -0.940 114.752 115.700 -0.013 0.000 2.535 30 S HA 0.342 4.812 4.470 0.000 0.000 0.214 30 S C 1.998 176.577 174.600 -0.036 0.000 0.980 30 S CA 0.429 58.615 58.200 -0.023 0.000 0.907 30 S CB 0.115 63.305 63.200 -0.018 0.000 0.790 30 S HN 0.722 nan 8.310 nan 0.000 0.510 31 A N 2.235 125.039 122.820 -0.027 0.000 1.877 31 A HA -0.104 4.216 4.320 0.000 0.000 0.216 31 A C 2.336 179.892 177.584 -0.047 0.000 1.186 31 A CA 1.994 54.012 52.037 -0.030 0.000 0.620 31 A CB -1.006 17.987 19.000 -0.012 0.000 0.822 31 A HN 0.594 nan 8.150 nan 0.000 0.443 32 S N 0.002 115.680 115.700 -0.037 0.000 2.387 32 S HA 0.104 4.574 4.470 0.000 0.000 0.226 32 S C 2.117 176.682 174.600 -0.059 0.000 1.026 32 S CA 1.296 59.472 58.200 -0.040 0.000 0.972 32 S CB -0.609 62.577 63.200 -0.025 0.000 0.814 32 S HN 0.893 nan 8.310 nan 0.000 0.477 33 A N 2.232 125.017 122.820 -0.058 0.000 1.902 33 A HA -0.018 4.302 4.320 0.000 0.000 0.217 33 A C 2.302 179.813 177.584 -0.121 0.000 1.181 33 A CA 1.775 53.772 52.037 -0.066 0.000 0.623 33 A CB -0.775 18.198 19.000 -0.046 0.000 0.818 33 A HN 0.535 nan 8.150 nan 0.000 0.443 34 R N -0.937 119.461 120.500 -0.169 0.000 2.066 34 R HA -0.033 4.307 4.340 0.000 0.000 0.232 34 R C 2.075 178.036 176.300 -0.566 0.000 1.131 34 R CA 1.871 57.760 56.100 -0.351 0.000 0.955 34 R CB -0.439 29.677 30.300 -0.307 0.000 0.851 34 R HN 0.404 nan 8.270 nan 0.000 0.432 35 M N 0.371 119.787 119.600 -0.307 0.000 2.159 35 M HA -0.088 4.392 4.480 0.000 0.000 0.263 35 M C 1.846 178.074 176.300 -0.118 0.000 1.063 35 M CA 1.546 56.740 55.300 -0.177 0.000 1.110 35 M CB -1.320 31.259 32.600 -0.034 0.000 1.374 35 M HN 0.194 nan 8.290 nan 0.000 0.411 36 N N 0.042 118.674 118.700 -0.112 0.000 2.188 36 N HA -0.151 4.589 4.740 0.000 0.000 0.184 36 N C 1.698 177.171 175.510 -0.062 0.000 1.018 36 N CA 1.042 54.056 53.050 -0.061 0.000 0.858 36 N CB 0.140 38.598 38.487 -0.048 0.000 0.989 36 N HN 0.211 nan 8.380 nan 0.000 0.426 37 Q N -0.370 119.354 119.800 -0.126 0.000 2.030 37 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 37 Q C 1.669 177.638 176.000 -0.051 0.000 0.986 37 Q CA 1.395 57.143 55.803 -0.091 0.000 0.843 37 Q CB -0.739 27.922 28.738 -0.128 0.000 0.904 37 Q HN 0.556 nan 8.270 nan 0.000 0.420 38 Y N 1.173 121.372 120.300 -0.168 0.000 2.165 38 Y HA -0.135 4.416 4.550 0.002 0.000 0.286 38 Y C 2.202 178.037 175.900 -0.107 0.000 1.155 38 Y CA 0.853 58.846 58.100 -0.178 0.000 1.164 38 Y CB -0.556 37.810 38.460 -0.156 0.000 0.978 38 Y HN 0.272 nan 8.280 nan 0.000 0.513 39 E N -0.218 120.039 120.200 0.095 0.000 2.285 39 E HA -0.117 4.233 4.350 0.000 0.000 0.194 39 E C 1.560 178.171 176.600 0.020 0.000 0.997 39 E CA 0.478 56.903 56.400 0.041 0.000 0.845 39 E CB 0.002 29.719 29.700 0.028 0.000 0.782 39 E HN 0.421 nan 8.360 nan 0.000 0.491 40 K N -0.901 119.511 120.400 0.019 0.000 2.393 40 K HA 0.076 4.396 4.320 0.000 0.000 0.193 40 K C 0.907 177.520 176.600 0.020 0.000 1.026 40 K CA 0.459 56.756 56.287 0.015 0.000 1.064 40 K CB 0.878 33.386 32.500 0.013 0.000 0.833 40 K HN 0.174 nan 8.250 nan 0.000 0.521 41 G N 2.029 110.844 108.800 0.026 0.000 2.148 41 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 41 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 41 G C 0.662 175.594 174.900 0.053 0.000 0.981 41 G CA 0.673 45.789 45.100 0.027 0.000 0.670 41 G HN 0.294 nan 8.290 nan 0.000 0.528 42 K N -0.223 120.218 120.400 0.068 0.000 2.097 42 K HA -0.037 4.283 4.320 0.000 0.000 0.206 42 K C 1.223 177.947 176.600 0.206 0.000 1.049 42 K CA 1.700 58.053 56.287 0.111 0.000 0.933 42 K CB -0.086 32.480 32.500 0.109 0.000 0.717 42 K HN 0.916 nan 8.250 nan 0.000 0.442 43 H N -2.488 116.652 119.070 0.117 0.000 2.948 43 H HA 0.617 5.172 4.556 -0.002 0.000 0.315 43 H C -1.905 173.552 175.328 0.217 0.000 1.360 43 H CA -1.006 55.125 56.048 0.139 0.000 1.125 43 H CB 1.115 30.952 29.762 0.124 0.000 1.844 43 H HN -0.058 nan 8.280 nan 0.000 0.529 44 A N 1.622 124.469 122.820 0.045 0.000 2.374 44 A HA 0.611 4.931 4.320 0.000 0.000 0.317 44 A C -2.672 174.774 177.584 -0.230 0.000 1.094 44 A CA -1.673 50.278 52.037 -0.142 0.000 0.765 44 A CB 1.193 20.165 19.000 -0.046 0.000 1.268 44 A HN 0.586 nan 8.150 nan 0.000 0.438 45 P HA 0.268 nan 4.420 nan 0.000 0.274 45 P C -0.814 176.430 177.300 -0.093 0.000 1.237 45 P CA -0.138 62.640 63.100 -0.537 0.000 0.793 45 P CB 0.448 31.645 31.700 -0.837 0.000 0.977 46 D N -0.216 120.203 120.400 0.031 0.000 2.361 46 D HA -0.058 4.582 4.640 0.000 0.000 0.239 46 D C 0.875 177.275 176.300 0.166 0.000 1.200 46 D CA -0.453 53.615 54.000 0.114 0.000 0.915 46 D CB 0.055 40.921 40.800 0.110 0.000 1.170 46 D HN 0.189 nan 8.370 nan 0.000 0.444 47 F N 0.335 120.317 119.950 0.054 0.000 2.202 47 F HA -0.102 4.425 4.527 -0.001 0.000 0.301 47 F C 1.892 177.723 175.800 0.053 0.000 1.082 47 F CA 1.423 59.463 58.000 0.067 0.000 1.313 47 F CB -0.174 38.817 39.000 -0.014 0.000 1.024 47 F HN 0.372 nan 8.300 nan 0.000 0.495 48 E N -0.540 119.672 120.200 0.021 0.000 2.107 48 E HA -0.201 4.149 4.350 0.000 0.000 0.191 48 E C 2.046 178.588 176.600 -0.097 0.000 0.982 48 E CA 1.372 57.719 56.400 -0.088 0.000 0.809 48 E CB -0.436 29.267 29.700 0.005 0.000 0.756 48 E HN 0.395 nan 8.360 nan 0.000 0.459 49 M N 0.436 120.015 119.600 -0.035 0.000 2.132 49 M HA 0.034 4.514 4.480 0.000 0.000 0.263 49 M C 1.961 178.216 176.300 -0.076 0.000 1.065 49 M CA 1.662 56.945 55.300 -0.030 0.000 1.122 49 M CB -0.494 32.114 32.600 0.013 0.000 1.365 49 M HN 0.070 nan 8.290 nan 0.000 0.411 50 A N 0.442 123.205 122.820 -0.094 0.000 1.908 50 A HA -0.206 4.114 4.320 0.000 0.000 0.218 50 A C 2.125 179.631 177.584 -0.130 0.000 1.181 50 A CA 2.091 54.076 52.037 -0.088 0.000 0.627 50 A CB -1.135 17.911 19.000 0.077 0.000 0.818 50 A HN 0.680 nan 8.150 nan 0.000 0.445 51 N N -0.440 118.091 118.700 -0.281 0.000 2.120 51 N HA -0.137 4.603 4.740 0.000 0.000 0.188 51 N C 1.943 177.376 175.510 -0.127 0.000 1.024 51 N CA 1.311 54.205 53.050 -0.260 0.000 0.852 51 N CB -0.320 37.935 38.487 -0.387 0.000 1.003 51 N HN 0.521 nan 8.380 nan 0.000 0.424 52 R N 0.706 121.146 120.500 -0.099 0.000 2.073 52 R HA -0.014 4.326 4.340 0.000 0.000 0.234 52 R C 2.426 178.708 176.300 -0.029 0.000 1.134 52 R CA 0.749 56.820 56.100 -0.048 0.000 0.952 52 R CB -0.449 29.836 30.300 -0.026 0.000 0.850 52 R HN 0.212 nan 8.270 nan 0.000 0.433 53 L N 0.311 121.517 121.223 -0.028 0.000 2.013 53 L HA -0.226 4.114 4.340 0.000 0.000 0.212 53 L C 2.750 179.614 176.870 -0.009 0.000 1.073 53 L CA 1.518 56.351 54.840 -0.011 0.000 0.753 53 L CB -0.720 41.328 42.059 -0.018 0.000 0.890 53 L HN 0.257 nan 8.230 nan 0.000 0.432 54 A N 0.084 122.895 122.820 -0.015 0.000 1.940 54 A HA -0.276 4.044 4.320 0.000 0.000 0.219 54 A C 2.411 179.994 177.584 -0.001 0.000 1.176 54 A CA 2.171 54.210 52.037 0.004 0.000 0.631 54 A CB -0.507 18.504 19.000 0.018 0.000 0.814 54 A HN 0.411 nan 8.150 nan 0.000 0.446 55 K N -0.274 120.119 120.400 -0.012 0.000 2.057 55 K HA -0.069 4.251 4.320 0.000 0.000 0.206 55 K C 1.741 178.339 176.600 -0.005 0.000 1.050 55 K CA 1.500 57.783 56.287 -0.007 0.000 0.935 55 K CB -0.266 32.226 32.500 -0.013 0.000 0.715 55 K HN 0.207 nan 8.250 nan 0.000 0.439 56 V N 1.857 121.768 119.914 -0.004 0.000 2.332 56 V HA -0.238 3.882 4.120 0.000 0.000 0.248 56 V C 2.198 178.290 176.094 -0.003 0.000 1.055 56 V CA 1.611 63.910 62.300 -0.002 0.000 1.038 56 V CB -0.349 31.476 31.823 0.003 0.000 0.651 56 V HN 0.343 nan 8.190 nan 0.000 0.450 57 L N -0.839 120.382 121.223 -0.003 0.000 2.552 57 L HA 0.056 4.396 4.340 0.000 0.000 0.227 57 L C 0.985 177.843 176.870 -0.020 0.000 1.146 57 L CA 0.355 55.190 54.840 -0.008 0.000 0.858 57 L CB -0.509 41.550 42.059 -0.001 0.000 0.969 57 L HN 0.346 nan 8.230 nan 0.000 0.451 58 K N 1.199 121.591 120.400 -0.014 0.000 3.150 58 K HA -0.185 4.135 4.320 0.000 0.000 0.267 58 K C -0.426 176.158 176.600 -0.026 0.000 1.028 58 K CA 0.578 56.856 56.287 -0.015 0.000 0.753 58 K CB -1.761 30.728 32.500 -0.019 0.000 1.288 58 K HN 0.513 nan 8.250 nan 0.000 0.473 59 I N -4.460 116.099 120.570 -0.018 0.000 2.934 59 I HA 0.663 4.833 4.170 0.000 0.000 0.306 59 I C -2.637 173.506 176.117 0.044 0.000 1.110 59 I CA -3.283 57.999 61.300 -0.031 0.000 1.019 59 I CB 2.137 40.070 38.000 -0.110 0.000 1.227 59 I HN -0.297 nan 8.210 nan 0.000 0.434 60 P HA 0.070 nan 4.420 nan 0.000 0.271 60 P C 0.673 178.070 177.300 0.162 0.000 1.216 60 P CA -0.285 62.900 63.100 0.141 0.000 0.776 60 P CB 1.425 33.230 31.700 0.175 0.000 0.881 61 V N 2.986 122.994 119.914 0.157 0.000 2.490 61 V HA -0.206 3.914 4.120 0.000 0.000 0.250 61 V C 1.835 178.127 176.094 0.330 0.000 1.061 61 V CA 2.736 65.153 62.300 0.195 0.000 1.064 61 V CB -0.976 30.920 31.823 0.121 0.000 0.670 61 V HN 0.705 nan 8.190 nan 0.000 0.461 62 S N -1.426 114.452 115.700 0.297 0.000 2.515 62 S HA -0.199 4.271 4.470 0.000 0.000 0.231 62 S C 1.849 176.611 174.600 0.270 0.000 0.987 62 S CA 1.128 59.517 58.200 0.314 0.000 0.936 62 S CB -0.837 62.456 63.200 0.154 0.000 0.766 62 S HN 0.764 nan 8.310 nan 0.000 0.528 63 Y N 2.611 122.976 120.300 0.108 0.000 2.151 63 Y HA -0.105 4.445 4.550 -0.001 0.000 0.284 63 Y C 1.811 177.727 175.900 0.026 0.000 1.166 63 Y CA 1.614 59.749 58.100 0.059 0.000 1.163 63 Y CB -0.497 37.989 38.460 0.044 0.000 0.974 63 Y HN 0.263 nan 8.280 nan 0.000 0.511 64 L N -1.260 120.002 121.223 0.065 0.000 2.353 64 L HA -0.216 4.124 4.340 0.000 0.000 0.220 64 L C 1.003 177.631 176.870 -0.403 0.000 1.133 64 L CA 1.081 55.785 54.840 -0.227 0.000 0.798 64 L CB -0.478 41.394 42.059 -0.312 0.000 0.922 64 L HN 0.269 nan 8.230 nan 0.000 0.445 65 Y N -1.639 118.636 120.300 -0.041 0.000 2.555 65 Y HA 0.146 4.697 4.550 0.001 0.000 0.259 65 Y C 0.750 176.604 175.900 -0.076 0.000 1.179 65 Y CA -0.320 57.752 58.100 -0.047 0.000 1.230 65 Y CB 0.352 38.808 38.460 -0.008 0.000 1.146 65 Y HN -0.142 nan 8.280 nan 0.000 0.526 66 T N 4.088 118.637 114.554 -0.008 0.000 2.781 66 T HA 0.141 4.492 4.350 0.000 0.000 0.305 66 T C -1.889 172.758 174.700 -0.088 0.000 1.001 66 T CA -1.420 60.655 62.100 -0.041 0.000 0.950 66 T CB 1.190 70.025 68.868 -0.056 0.000 0.955 66 T HN 0.027 nan 8.240 nan 0.000 0.471 67 P HA 0.062 nan 4.420 nan 0.000 0.231 67 P C 0.063 177.331 177.300 -0.055 0.000 1.168 67 P CA 0.400 63.465 63.100 -0.058 0.000 0.779 67 P CB 0.293 31.973 31.700 -0.033 0.000 0.844 68 E N 0.697 120.871 120.200 -0.044 0.000 2.129 68 E HA 0.045 4.395 4.350 0.000 0.000 0.283 68 E C 0.733 177.314 176.600 -0.031 0.000 1.080 68 E CA 0.027 56.408 56.400 -0.031 0.000 0.867 68 E CB 0.022 29.709 29.700 -0.022 0.000 1.056 68 E HN -0.025 nan 8.360 nan 0.000 0.404 69 D N 2.532 122.917 120.400 -0.025 0.000 2.144 69 D HA -0.183 4.457 4.640 0.000 0.000 0.199 69 D C 1.200 177.506 176.300 0.011 0.000 0.984 69 D CA 1.246 55.238 54.000 -0.013 0.000 0.834 69 D CB 0.056 40.852 40.800 -0.006 0.000 0.955 69 D HN 0.558 nan 8.370 nan 0.000 0.465 70 D N 0.425 120.830 120.400 0.009 0.000 2.149 70 D HA -0.127 4.513 4.640 0.000 0.000 0.201 70 D C 2.157 178.474 176.300 0.027 0.000 0.972 70 D CA 0.238 54.250 54.000 0.020 0.000 0.835 70 D CB -0.725 40.082 40.800 0.011 0.000 0.966 70 D HN 0.180 nan 8.370 nan 0.000 0.476 71 L N 0.969 122.201 121.223 0.015 0.000 2.093 71 L HA 0.133 4.473 4.340 0.000 0.000 0.208 71 L C 2.362 179.261 176.870 0.049 0.000 1.085 71 L CA 1.666 56.516 54.840 0.017 0.000 0.755 71 L CB -1.006 41.050 42.059 -0.005 0.000 0.904 71 L HN 0.086 nan 8.230 nan 0.000 0.435 72 A N -0.850 121.998 122.820 0.047 0.000 1.940 72 A HA -0.298 4.022 4.320 0.000 0.000 0.219 72 A C 2.266 180.006 177.584 0.260 0.000 1.176 72 A CA 1.837 53.943 52.037 0.116 0.000 0.631 72 A CB -0.714 18.260 19.000 -0.043 0.000 0.814 72 A HN 0.591 nan 8.150 nan 0.000 0.446 73 Q N 0.108 120.008 119.800 0.167 0.000 2.124 73 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 73 Q C 1.679 177.757 176.000 0.130 0.000 0.977 73 Q CA 1.921 57.814 55.803 0.150 0.000 0.850 73 Q CB -0.523 28.273 28.738 0.096 0.000 0.901 73 Q HN 0.679 nan 8.270 nan 0.000 0.429 74 I N -0.251 120.385 120.570 0.110 0.000 2.179 74 I HA -0.278 3.892 4.170 0.000 0.000 0.242 74 I C 2.075 178.283 176.117 0.152 0.000 1.088 74 I CA 1.089 62.456 61.300 0.112 0.000 1.357 74 I CB -0.269 37.771 38.000 0.066 0.000 1.051 74 I HN 0.242 nan 8.210 nan 0.000 0.409 75 I N -0.142 120.508 120.570 0.134 0.000 2.127 75 I HA -0.322 3.848 4.170 0.000 0.000 0.241 75 I C 2.480 178.713 176.117 0.194 0.000 1.075 75 I CA 1.318 62.708 61.300 0.148 0.000 1.334 75 I CB -0.353 37.750 38.000 0.171 0.000 1.040 75 I HN 0.214 nan 8.210 nan 0.000 0.405 76 L N 0.276 121.581 121.223 0.136 0.000 2.046 76 L HA -0.200 4.140 4.340 0.000 0.000 0.208 76 L C 2.523 179.423 176.870 0.049 0.000 1.077 76 L CA 2.140 56.962 54.840 -0.029 0.000 0.747 76 L CB -0.802 41.183 42.059 -0.123 0.000 0.896 76 L HN 0.206 nan 8.230 nan 0.000 0.432 77 T N -2.173 112.443 114.554 0.104 0.000 2.812 77 T HA -0.230 4.120 4.350 0.000 0.000 0.264 77 T C 1.388 176.177 174.700 0.149 0.000 1.042 77 T CA 1.323 63.483 62.100 0.100 0.000 1.140 77 T CB -0.625 68.300 68.868 0.095 0.000 0.870 77 T HN 0.576 nan 8.240 nan 0.000 0.445 78 W N 2.932 124.242 121.300 0.018 0.000 2.325 78 W HA -0.183 4.476 4.660 -0.000 0.000 0.299 78 W C 2.136 178.664 176.519 0.016 0.000 1.215 78 W CA 1.361 58.722 57.345 0.026 0.000 1.244 78 W CB -0.553 28.929 29.460 0.037 0.000 1.140 78 W HN 0.261 nan 8.180 nan 0.000 0.523 79 N N 0.396 119.278 118.700 0.305 0.000 2.258 79 N HA -0.227 4.513 4.740 0.000 0.000 0.187 79 N C 0.416 175.895 175.510 -0.052 0.000 1.012 79 N CA 1.595 54.729 53.050 0.141 0.000 0.870 79 N CB -0.256 38.309 38.487 0.129 0.000 0.977 79 N HN 0.378 nan 8.380 nan 0.000 0.434 80 E N 0.082 120.248 120.200 -0.056 0.000 2.585 80 E HA 0.260 4.610 4.350 0.000 0.000 0.206 80 E C -0.727 175.807 176.600 -0.111 0.000 1.007 80 E CA -0.261 56.092 56.400 -0.079 0.000 1.028 80 E CB 0.659 30.335 29.700 -0.041 0.000 1.087 80 E HN 0.290 nan 8.360 nan 0.000 0.455 81 L N 1.946 123.048 121.223 -0.201 0.000 2.344 81 L HA 0.337 4.677 4.340 0.000 0.000 0.272 81 L C 0.664 177.392 176.870 -0.237 0.000 1.035 81 L CA -1.158 53.562 54.840 -0.201 0.000 0.807 81 L CB 0.854 42.782 42.059 -0.219 0.000 1.237 81 L HN 0.195 nan 8.230 nan 0.000 0.442 82 N N 0.762 119.370 118.700 -0.154 0.000 2.354 82 N HA -0.009 4.731 4.740 0.000 0.000 0.246 82 N C 0.374 175.799 175.510 -0.143 0.000 1.285 82 N CA -0.521 52.450 53.050 -0.130 0.000 0.925 82 N CB 1.052 39.492 38.487 -0.078 0.000 1.174 82 N HN 0.543 nan 8.380 nan 0.000 0.478 83 E N -0.025 120.111 120.200 -0.108 0.000 2.110 83 E HA -0.244 4.106 4.350 0.000 0.000 0.193 83 E C 1.742 178.317 176.600 -0.042 0.000 0.988 83 E CA 1.405 57.758 56.400 -0.078 0.000 0.804 83 E CB -0.146 29.524 29.700 -0.049 0.000 0.745 83 E HN 0.770 nan 8.360 nan 0.000 0.458 84 Q N 1.083 120.860 119.800 -0.038 0.000 2.050 84 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 84 Q C 1.878 177.873 176.000 -0.009 0.000 0.980 84 Q CA 2.041 57.829 55.803 -0.024 0.000 0.840 84 Q CB -0.322 28.399 28.738 -0.028 0.000 0.898 84 Q HN 0.211 nan 8.270 nan 0.000 0.424 85 E N -0.692 119.498 120.200 -0.017 0.000 2.358 85 E HA -0.070 4.280 4.350 0.000 0.000 0.195 85 E C 1.966 178.582 176.600 0.027 0.000 1.010 85 E CA 0.092 56.500 56.400 0.013 0.000 0.856 85 E CB 0.162 29.866 29.700 0.006 0.000 0.795 85 E HN 0.338 nan 8.360 nan 0.000 0.504 86 R N 0.359 120.839 120.500 -0.034 0.000 2.061 86 R HA -0.054 4.286 4.340 0.000 0.000 0.230 86 R C 2.183 178.580 176.300 0.161 0.000 1.140 86 R CA 0.968 57.067 56.100 -0.001 0.000 0.940 86 R CB -0.011 30.184 30.300 -0.174 0.000 0.839 86 R HN -0.078 nan 8.270 nan 0.000 0.429 87 K N 0.680 121.159 120.400 0.131 0.000 2.209 87 K HA -0.156 4.164 4.320 0.000 0.000 0.204 87 K C 1.935 178.659 176.600 0.205 0.000 1.048 87 K CA 1.005 57.414 56.287 0.205 0.000 0.940 87 K CB -0.220 32.356 32.500 0.127 0.000 0.729 87 K HN 0.063 nan 8.250 nan 0.000 0.451 88 R N 1.576 122.139 120.500 0.104 0.000 2.113 88 R HA -0.079 4.261 4.340 0.000 0.000 0.231 88 R C 2.188 178.548 176.300 0.099 0.000 1.129 88 R CA 1.691 57.817 56.100 0.043 0.000 0.915 88 R CB -0.904 29.430 30.300 0.057 0.000 0.837 88 R HN 0.199 nan 8.270 nan 0.000 0.430 89 I N 0.685 121.417 120.570 0.269 0.000 2.493 89 I HA -0.210 3.960 4.170 0.000 0.000 0.254 89 I C 1.064 177.377 176.117 0.326 0.000 1.160 89 I CA 1.143 62.712 61.300 0.449 0.000 1.445 89 I CB -0.243 37.983 38.000 0.377 0.000 1.086 89 I HN 0.333 nan 8.210 nan 0.000 0.433 90 N N 0.788 119.652 118.700 0.273 0.000 2.091 90 N HA -0.232 4.508 4.740 0.000 0.000 0.193 90 N C 1.428 176.946 175.510 0.015 0.000 1.021 90 N CA 1.865 55.014 53.050 0.165 0.000 0.862 90 N CB -0.375 38.250 38.487 0.230 0.000 1.018 90 N HN 0.410 nan 8.380 nan 0.000 0.429 91 F N -1.765 118.202 119.950 0.027 0.000 2.746 91 F HA 0.159 4.686 4.527 0.000 0.000 0.297 91 F C 1.266 177.061 175.800 -0.008 0.000 1.113 91 F CA -0.294 57.697 58.000 -0.015 0.000 1.367 91 F CB 0.044 39.004 39.000 -0.067 0.000 1.111 91 F HN -0.021 nan 8.300 nan 0.000 0.590 92 Y N -0.313 120.088 120.300 0.168 0.000 2.224 92 Y HA -0.222 4.328 4.550 0.000 0.000 0.289 92 Y C 2.307 178.237 175.900 0.050 0.000 1.146 92 Y CA 1.147 59.305 58.100 0.096 0.000 1.182 92 Y CB -0.539 37.971 38.460 0.083 0.000 0.983 92 Y HN 0.038 nan 8.280 nan 0.000 0.524 93 I N -0.943 119.739 120.570 0.187 0.000 2.703 93 I HA -0.076 4.094 4.170 0.000 0.000 0.259 93 I C 2.165 178.276 176.117 -0.010 0.000 1.151 93 I CA 0.833 62.176 61.300 0.071 0.000 1.470 93 I CB -0.130 37.895 38.000 0.042 0.000 1.112 93 I HN -0.130 nan 8.210 nan 0.000 0.437 94 R N 1.098 121.546 120.500 -0.087 0.000 2.280 94 R HA -0.075 4.265 4.340 0.000 0.000 0.207 94 R C 1.866 178.128 176.300 -0.063 0.000 1.043 94 R CA 0.837 56.830 56.100 -0.178 0.000 1.006 94 R CB -0.331 29.660 30.300 -0.515 0.000 0.885 94 R HN 0.515 nan 8.270 nan 0.000 0.467 95 K N 0.574 120.983 120.400 0.014 0.000 2.166 95 K HA -0.006 4.314 4.320 0.000 0.000 0.201 95 K C 0.639 177.256 176.600 0.029 0.000 1.052 95 K CA -0.020 56.291 56.287 0.041 0.000 0.969 95 K CB -0.297 32.249 32.500 0.077 0.000 0.761 95 K HN -0.126 nan 8.250 nan 0.000 0.459 96 K N 0.000 120.418 120.400 0.031 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.300 56.287 0.022 0.000 0.838 96 K CB 0.000 32.502 32.500 0.004 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543