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 2ozj_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARLKNLPQER PLPLASLIEA RENQVLSXAL AQSDRVQISL FSFADGESVS DATA SEQUENCE EEEYFGDTLY LILQGEAVIT FDDQKIDLVP EDVLXVPAHK IHAIAGKGRF DATA SEQUENCE KXLQITLID 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 R N 1.537 122.028 120.500 -0.014 0.000 2.837 3 R HA 0.816 5.157 4.340 0.001 0.000 0.271 3 R C -0.962 175.328 176.300 -0.017 0.000 0.993 3 R CA -0.864 55.227 56.100 -0.015 0.000 0.931 3 R CB 1.675 31.966 30.300 -0.015 0.000 1.206 3 R HN 0.556 nan 8.270 nan 0.000 0.474 4 L N 1.587 122.800 121.223 -0.017 0.000 2.399 4 L HA 0.572 4.912 4.340 0.001 0.000 0.265 4 L C -0.055 176.803 176.870 -0.020 0.000 1.089 4 L CA -0.498 54.331 54.840 -0.019 0.000 0.802 4 L CB 1.083 43.132 42.059 -0.016 0.000 1.180 4 L HN 0.706 nan 8.230 nan 0.000 0.454 5 K N -0.216 120.170 120.400 -0.023 0.000 2.548 5 K HA 0.439 4.759 4.320 0.001 0.000 0.282 5 K C -0.573 176.009 176.600 -0.029 0.000 1.006 5 K CA -0.919 55.353 56.287 -0.025 0.000 0.892 5 K CB 1.257 33.740 32.500 -0.027 0.000 1.499 5 K HN 0.426 nan 8.250 nan 0.000 0.433 6 N N -0.438 118.245 118.700 -0.029 0.000 2.741 6 N HA -0.160 4.580 4.740 0.001 0.000 0.251 6 N C -1.246 174.248 175.510 -0.028 0.000 1.112 6 N CA 1.083 54.114 53.050 -0.032 0.000 0.750 6 N CB -1.253 37.208 38.487 -0.043 0.000 1.119 6 N HN 0.554 nan 8.380 nan 0.000 0.561 7 L N 0.668 121.878 121.223 -0.022 0.000 2.370 7 L HA 0.573 4.913 4.340 0.001 0.000 0.266 7 L C -1.793 175.069 176.870 -0.013 0.000 1.002 7 L CA -1.592 53.238 54.840 -0.017 0.000 0.818 7 L CB 1.950 44.000 42.059 -0.015 0.000 1.325 7 L HN -0.164 nan 8.230 nan 0.000 0.418 8 P HA 0.158 nan 4.420 nan 0.000 0.271 8 P C -0.865 176.430 177.300 -0.007 0.000 1.216 8 P CA -0.272 62.823 63.100 -0.009 0.000 0.776 8 P CB 1.295 32.991 31.700 -0.007 0.000 0.881 9 Q N 0.787 120.582 119.800 -0.007 0.000 2.316 9 Q HA 0.056 4.397 4.340 0.001 0.000 0.235 9 Q C 1.330 177.327 176.000 -0.005 0.000 0.863 9 Q CA 0.333 56.132 55.803 -0.006 0.000 0.939 9 Q CB 0.630 29.364 28.738 -0.007 0.000 1.108 9 Q HN 0.583 nan 8.270 nan 0.000 0.522 10 E N 0.868 121.065 120.200 -0.005 0.000 2.276 10 E HA 0.023 4.374 4.350 0.001 0.000 0.193 10 E C 0.478 177.077 176.600 -0.003 0.000 0.983 10 E CA 0.336 56.733 56.400 -0.004 0.000 0.861 10 E CB 0.603 30.300 29.700 -0.004 0.000 0.817 10 E HN 0.042 nan 8.360 nan 0.000 0.485 11 R N 0.922 121.421 120.500 -0.003 0.000 2.680 11 R HA 0.354 4.694 4.340 0.001 0.000 0.269 11 R C -3.299 173.000 176.300 -0.002 0.000 1.026 11 R CA -2.081 54.018 56.100 -0.002 0.000 0.889 11 R CB 0.010 30.309 30.300 -0.002 0.000 1.241 11 R HN -0.255 nan 8.270 nan 0.000 0.463 12 P HA 0.468 nan 4.420 nan 0.000 0.277 12 P C -0.689 176.612 177.300 0.001 0.000 1.240 12 P CA -0.547 62.553 63.100 0.001 0.000 0.798 12 P CB 1.105 32.806 31.700 0.002 0.000 0.979 13 L N 1.664 122.888 121.223 0.002 0.000 2.393 13 L HA 0.466 4.807 4.340 0.001 0.000 0.260 13 L C -2.385 174.488 176.870 0.006 0.000 1.002 13 L CA -2.394 52.447 54.840 0.003 0.000 0.818 13 L CB 1.972 44.031 42.059 -0.000 0.000 1.369 13 L HN 0.213 nan 8.230 nan 0.000 0.412 14 P HA 0.055 nan 4.420 nan 0.000 0.267 14 P C 0.453 177.761 177.300 0.013 0.000 1.209 14 P CA -0.386 62.721 63.100 0.013 0.000 0.763 14 P CB 0.750 32.459 31.700 0.015 0.000 0.816 15 L N 4.426 125.659 121.223 0.017 0.000 2.012 15 L HA -0.214 4.127 4.340 0.001 0.000 0.210 15 L C 2.087 178.969 176.870 0.021 0.000 1.073 15 L CA 2.447 57.298 54.840 0.018 0.000 0.748 15 L CB -1.295 40.780 42.059 0.026 0.000 0.891 15 L HN 0.467 nan 8.230 nan 0.000 0.431 16 A N -1.247 121.591 122.820 0.030 0.000 2.067 16 A HA -0.165 4.156 4.320 0.001 0.000 0.219 16 A C 2.413 180.009 177.584 0.019 0.000 1.158 16 A CA 1.525 53.582 52.037 0.034 0.000 0.661 16 A CB -0.986 18.042 19.000 0.048 0.000 0.801 16 A HN 0.669 nan 8.150 nan 0.000 0.452 17 S N -0.171 115.538 115.700 0.014 0.000 2.507 17 S HA 0.001 4.471 4.470 0.001 0.000 0.235 17 S C 1.586 176.183 174.600 -0.004 0.000 0.988 17 S CA 1.049 59.253 58.200 0.006 0.000 0.944 17 S CB -0.600 62.603 63.200 0.006 0.000 0.762 17 S HN 0.495 nan 8.310 nan 0.000 0.526 18 L N 1.355 122.573 121.223 -0.007 0.000 2.395 18 L HA 0.273 4.614 4.340 0.001 0.000 0.218 18 L C 0.785 177.637 176.870 -0.031 0.000 1.130 18 L CA 0.192 55.021 54.840 -0.019 0.000 0.826 18 L CB -0.473 41.574 42.059 -0.021 0.000 0.941 18 L HN 0.507 nan 8.230 nan 0.000 0.451 19 I N -2.173 118.379 120.570 -0.029 0.000 2.646 19 I HA 0.661 4.832 4.170 0.001 0.000 0.299 19 I C -0.995 175.101 176.117 -0.034 0.000 1.036 19 I CA -0.642 60.630 61.300 -0.046 0.000 1.074 19 I CB 2.055 40.016 38.000 -0.065 0.000 1.258 19 I HN -0.152 nan 8.210 nan 0.000 0.430 20 E N 3.543 123.718 120.200 -0.041 0.000 2.499 20 E HA 0.649 5.000 4.350 0.001 0.000 0.327 20 E C -1.122 175.457 176.600 -0.036 0.000 0.929 20 E CA -0.231 56.152 56.400 -0.029 0.000 0.788 20 E CB 1.515 31.206 29.700 -0.015 0.000 1.452 20 E HN 0.986 nan 8.360 nan 0.000 0.387 21 A N 3.391 126.185 122.820 -0.044 0.000 2.425 21 A HA 0.602 4.922 4.320 0.001 0.000 0.242 21 A C 0.192 177.762 177.584 -0.023 0.000 1.077 21 A CA -0.257 51.752 52.037 -0.048 0.000 0.781 21 A CB 0.414 19.375 19.000 -0.066 0.000 1.020 21 A HN 0.544 nan 8.150 nan 0.000 0.494 22 R N 0.258 120.745 120.500 -0.021 0.000 2.637 22 R HA 0.362 4.702 4.340 0.001 0.000 0.269 22 R C 0.376 176.676 176.300 -0.000 0.000 1.089 22 R CA -0.094 56.001 56.100 -0.009 0.000 1.177 22 R CB 0.218 30.512 30.300 -0.010 0.000 1.091 22 R HN 0.739 nan 8.270 nan 0.000 0.540 23 E N 1.011 121.216 120.200 0.008 0.000 2.442 23 E HA -0.055 4.295 4.350 0.001 0.000 0.262 23 E C 0.166 176.776 176.600 0.017 0.000 1.004 23 E CA 0.678 57.089 56.400 0.017 0.000 0.928 23 E CB -0.182 29.528 29.700 0.017 0.000 0.937 23 E HN 0.731 nan 8.360 nan 0.000 0.446 24 N N 0.066 118.782 118.700 0.027 0.000 2.828 24 N HA -0.228 4.512 4.740 0.001 0.000 0.248 24 N C -0.183 175.341 175.510 0.022 0.000 1.044 24 N CA 1.061 54.129 53.050 0.029 0.000 0.851 24 N CB -0.589 37.912 38.487 0.023 0.000 1.136 24 N HN 0.545 nan 8.380 nan 0.000 0.572 25 Q N -0.175 119.631 119.800 0.011 0.000 2.458 25 Q HA 0.740 5.080 4.340 0.001 0.000 0.282 25 Q C -0.907 175.066 176.000 -0.045 0.000 1.106 25 Q CA -0.953 54.842 55.803 -0.013 0.000 0.814 25 Q CB 2.866 31.590 28.738 -0.024 0.000 1.425 25 Q HN -0.038 nan 8.270 nan 0.000 0.437 26 V N 1.999 121.860 119.914 -0.087 0.000 2.495 26 V HA 0.472 4.592 4.120 0.001 0.000 0.298 26 V C -1.089 174.894 176.094 -0.184 0.000 1.031 26 V CA -0.721 61.444 62.300 -0.223 0.000 0.871 26 V CB 1.483 33.138 31.823 -0.280 0.000 0.988 26 V HN 0.482 nan 8.190 nan 0.000 0.432 27 L N 4.387 125.473 121.223 -0.229 0.000 2.385 27 L HA 0.785 5.126 4.340 0.001 0.000 0.273 27 L C 0.200 176.926 176.870 -0.239 0.000 0.990 27 L CA 0.244 54.977 54.840 -0.179 0.000 0.821 27 L CB 2.132 44.107 42.059 -0.140 0.000 1.279 27 L HN 0.869 nan 8.230 nan 0.000 0.412 31 L N 0.785 121.968 121.223 -0.066 0.000 2.616 31 L HA 0.514 4.854 4.340 0.001 0.000 0.229 31 L C 0.922 177.770 176.870 -0.037 0.000 1.110 31 L CA 0.936 55.748 54.840 -0.047 0.000 0.884 31 L CB 0.467 42.503 42.059 -0.038 0.000 1.115 31 L HN 0.871 nan 8.230 nan 0.000 0.481 32 A N 0.196 122.993 122.820 -0.038 0.000 2.414 32 A HA 0.611 4.931 4.320 0.001 0.000 0.306 32 A C -1.000 176.566 177.584 -0.030 0.000 1.054 32 A CA -0.334 51.685 52.037 -0.031 0.000 0.724 32 A CB 1.597 20.580 19.000 -0.029 0.000 1.267 32 A HN 0.055 nan 8.150 nan 0.000 0.418 33 Q N 1.107 120.892 119.800 -0.025 0.000 2.466 33 Q HA 0.605 4.946 4.340 0.001 0.000 0.242 33 Q C -0.667 175.321 176.000 -0.020 0.000 1.046 33 Q CA 0.218 56.008 55.803 -0.023 0.000 0.841 33 Q CB 0.886 29.611 28.738 -0.020 0.000 1.193 33 Q HN 0.838 nan 8.270 nan 0.000 0.508 34 S N 2.515 118.203 115.700 -0.020 0.000 2.535 34 S HA 0.311 4.782 4.470 0.001 0.000 0.272 34 S C -0.602 173.988 174.600 -0.017 0.000 1.149 34 S CA -0.659 57.530 58.200 -0.018 0.000 0.888 34 S CB 1.084 64.272 63.200 -0.020 0.000 1.110 34 S HN 0.594 nan 8.310 nan 0.000 0.463 35 D N 2.312 122.703 120.400 -0.014 0.000 2.289 35 D HA 0.160 4.800 4.640 0.001 0.000 0.207 35 D C 2.155 178.448 176.300 -0.011 0.000 0.966 35 D CA 1.089 55.082 54.000 -0.012 0.000 0.868 35 D CB 0.181 40.976 40.800 -0.009 0.000 0.943 35 D HN 0.578 nan 8.370 nan 0.000 0.514 36 R N -0.135 120.357 120.500 -0.013 0.000 2.250 36 R HA 0.428 4.768 4.340 0.001 0.000 0.194 36 R C 0.591 176.878 176.300 -0.021 0.000 0.927 36 R CA 0.303 56.395 56.100 -0.013 0.000 1.052 36 R CB 0.324 30.618 30.300 -0.011 0.000 1.055 36 R HN 0.107 nan 8.270 nan 0.000 0.537 37 V N 1.084 120.982 119.914 -0.027 0.000 2.851 37 V HA 0.418 4.539 4.120 0.001 0.000 0.307 37 V C -1.912 174.157 176.094 -0.042 0.000 1.129 37 V CA -0.772 61.505 62.300 -0.039 0.000 0.932 37 V CB 2.287 34.087 31.823 -0.037 0.000 1.024 37 V HN 0.610 nan 8.190 nan 0.000 0.426 38 Q N 5.945 125.711 119.800 -0.058 0.000 2.333 38 Q HA 0.655 4.996 4.340 0.001 0.000 0.265 38 Q C -1.126 174.842 176.000 -0.054 0.000 0.989 38 Q CA -0.265 55.505 55.803 -0.055 0.000 0.842 38 Q CB 2.427 31.125 28.738 -0.067 0.000 1.262 38 Q HN 0.678 nan 8.270 nan 0.000 0.451 39 I N 1.742 122.288 120.570 -0.039 0.000 2.418 39 I HA 0.424 4.595 4.170 0.001 0.000 0.287 39 I C -0.617 175.480 176.117 -0.033 0.000 1.008 39 I CA -0.446 60.837 61.300 -0.029 0.000 1.104 39 I CB 1.857 39.840 38.000 -0.028 0.000 1.264 39 I HN 0.475 nan 8.210 nan 0.000 0.438 40 S N 6.609 122.305 115.700 -0.008 0.000 2.541 40 S HA 0.645 5.116 4.470 0.001 0.000 0.280 40 S C -0.630 173.934 174.600 -0.061 0.000 1.112 40 S CA -0.695 57.447 58.200 -0.097 0.000 0.925 40 S CB 2.198 65.306 63.200 -0.153 0.000 1.067 40 S HN 0.356 nan 8.310 nan 0.000 0.479 41 L N 2.547 123.657 121.223 -0.188 0.000 2.322 41 L HA 0.653 4.994 4.340 0.001 0.000 0.279 41 L C -1.388 175.301 176.870 -0.301 0.000 1.036 41 L CA -0.483 54.300 54.840 -0.096 0.000 0.807 41 L CB 0.836 42.852 42.059 -0.072 0.000 1.226 41 L HN 0.571 nan 8.230 nan 0.000 0.433 42 F N 0.570 120.520 119.950 -0.000 0.000 2.556 42 F HA 0.401 4.928 4.527 0.001 0.000 0.314 42 F C 0.154 175.856 175.800 -0.164 0.000 1.106 42 F CA -0.576 57.355 58.000 -0.116 0.000 0.911 42 F CB 2.286 41.261 39.000 -0.042 0.000 1.190 42 F HN 0.246 nan 8.300 nan 0.000 0.448 43 S N 3.360 118.981 115.700 -0.132 0.000 2.596 43 S HA 0.694 5.164 4.470 0.001 0.000 0.318 43 S C -1.319 173.086 174.600 -0.324 0.000 1.097 43 S CA -0.389 57.719 58.200 -0.154 0.000 1.080 43 S CB 0.058 63.201 63.200 -0.096 0.000 0.991 43 S HN 0.362 nan 8.310 nan 0.000 0.471 44 F N 3.258 123.006 119.950 -0.337 0.000 2.420 44 F HA 0.665 5.193 4.527 0.001 0.000 0.342 44 F C 0.939 176.677 175.800 -0.104 0.000 1.113 44 F CA -0.645 57.210 58.000 -0.242 0.000 1.059 44 F CB 1.328 40.100 39.000 -0.381 0.000 1.128 44 F HN 0.728 nan 8.300 nan 0.000 0.475 45 A N 1.631 124.515 122.820 0.108 0.000 2.346 45 A HA 0.240 4.561 4.320 0.001 0.000 0.255 45 A C -0.471 177.205 177.584 0.153 0.000 1.113 45 A CA -0.788 51.310 52.037 0.102 0.000 0.798 45 A CB -0.078 18.959 19.000 0.061 0.000 1.073 45 A HN 0.740 nan 8.150 nan 0.000 0.502 46 D N 0.440 120.908 120.400 0.114 0.000 2.479 46 D HA 0.362 5.003 4.640 0.001 0.000 0.257 46 D C 1.145 177.508 176.300 0.105 0.000 1.230 46 D CA 1.700 55.765 54.000 0.108 0.000 0.912 46 D CB -0.391 40.453 40.800 0.072 0.000 1.130 46 D HN 1.197 nan 8.370 nan 0.000 0.515 47 G N 1.354 110.223 108.800 0.115 0.000 2.168 47 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 47 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 47 G C 0.281 175.245 174.900 0.107 0.000 0.997 47 G CA -0.046 45.106 45.100 0.087 0.000 0.708 47 G HN 0.484 nan 8.290 nan 0.000 0.520 48 E N 0.269 120.572 120.200 0.172 0.000 2.369 48 E HA 0.624 4.975 4.350 0.001 0.000 0.255 48 E C 0.712 177.458 176.600 0.243 0.000 1.172 48 E CA 0.568 57.103 56.400 0.225 0.000 0.932 48 E CB 1.409 31.288 29.700 0.299 0.000 1.040 48 E HN 0.940 nan 8.360 nan 0.000 0.454 49 S N -2.938 112.923 115.700 0.269 0.000 2.588 49 S HA 0.621 5.092 4.470 0.001 0.000 0.269 49 S C -0.543 174.211 174.600 0.256 0.000 1.157 49 S CA -0.810 57.476 58.200 0.143 0.000 0.824 49 S CB 0.720 63.944 63.200 0.039 0.000 1.126 49 S HN 0.480 nan 8.310 nan 0.000 0.464 50 V N 1.937 121.934 119.914 0.139 0.000 2.350 50 V HA 0.748 4.869 4.120 0.001 0.000 0.276 50 V C 0.700 176.797 176.094 0.004 0.000 1.028 50 V CA -0.458 61.908 62.300 0.110 0.000 0.860 50 V CB 0.570 32.434 31.823 0.069 0.000 0.990 50 V HN 1.193 nan 8.190 nan 0.000 0.453 51 S N 3.484 119.191 115.700 0.011 0.000 2.617 51 S HA 0.257 4.728 4.470 0.001 0.000 0.255 51 S C 0.246 174.801 174.600 -0.074 0.000 1.318 51 S CA -0.290 57.896 58.200 -0.023 0.000 0.978 51 S CB 0.225 63.423 63.200 -0.004 0.000 0.961 51 S HN 0.807 nan 8.310 nan 0.000 0.582 52 E N 1.353 121.506 120.200 -0.078 0.000 2.652 52 E HA 0.039 4.390 4.350 0.001 0.000 0.255 52 E C -0.101 176.393 176.600 -0.177 0.000 0.952 52 E CA 0.614 56.942 56.400 -0.121 0.000 0.947 52 E CB 0.213 29.872 29.700 -0.067 0.000 0.912 52 E HN 0.415 nan 8.360 nan 0.000 0.489 53 E N 2.306 122.306 120.200 -0.333 0.000 2.369 53 E HA 0.277 4.627 4.350 0.001 0.000 0.270 53 E C -0.841 175.493 176.600 -0.442 0.000 0.909 53 E CA -0.638 55.498 56.400 -0.441 0.000 0.775 53 E CB 2.116 31.431 29.700 -0.642 0.000 1.270 53 E HN 0.593 nan 8.360 nan 0.000 0.445 54 E N 1.172 121.137 120.200 -0.392 0.000 2.290 54 E HA 0.455 4.806 4.350 0.001 0.000 0.274 54 E C -1.504 174.962 176.600 -0.223 0.000 0.889 54 E CA -0.560 55.721 56.400 -0.197 0.000 0.760 54 E CB 1.062 30.753 29.700 -0.016 0.000 1.206 54 E HN 0.276 nan 8.360 nan 0.000 0.419 55 Y N 1.981 122.364 120.300 0.137 0.000 2.528 55 Y HA 0.382 4.932 4.550 0.001 0.000 0.335 55 Y C 0.184 176.046 175.900 -0.062 0.000 1.093 55 Y CA -1.213 56.983 58.100 0.161 0.000 1.134 55 Y CB 0.968 39.501 38.460 0.122 0.000 1.253 55 Y HN 0.583 nan 8.280 nan 0.000 0.478 56 F N 0.577 120.517 119.950 -0.017 0.000 2.731 56 F HA 0.394 4.922 4.527 0.001 0.000 0.304 56 F C 0.984 176.689 175.800 -0.160 0.000 1.133 56 F CA -0.231 57.650 58.000 -0.199 0.000 1.380 56 F CB -0.266 38.760 39.000 0.043 0.000 1.079 56 F HN 0.491 nan 8.300 nan 0.000 0.550 57 G N -1.418 107.395 108.800 0.022 0.000 2.682 57 G HA2 0.327 4.288 3.960 0.001 0.000 0.290 57 G HA3 0.327 4.288 3.960 0.001 0.000 0.290 57 G C -1.556 173.315 174.900 -0.047 0.000 1.425 57 G CA -0.838 44.246 45.100 -0.027 0.000 0.807 57 G HN -0.224 nan 8.290 nan 0.000 0.482 58 D N 0.447 120.806 120.400 -0.067 0.000 2.423 58 D HA 0.441 5.082 4.640 0.001 0.000 0.238 58 D C 0.195 176.420 176.300 -0.125 0.000 1.142 58 D CA 0.806 54.752 54.000 -0.090 0.000 0.884 58 D CB 1.147 41.896 40.800 -0.085 0.000 1.199 58 D HN 0.201 nan 8.370 nan 0.000 0.438 59 T N 1.240 115.691 114.554 -0.170 0.000 2.876 59 T HA 0.545 4.896 4.350 0.001 0.000 0.289 59 T C -0.390 174.110 174.700 -0.334 0.000 1.014 59 T CA -0.815 61.109 62.100 -0.294 0.000 0.986 59 T CB 1.156 69.812 68.868 -0.355 0.000 1.021 59 T HN 0.270 nan 8.240 nan 0.000 0.458 60 L N 0.604 121.612 121.223 -0.358 0.000 2.346 60 L HA 0.835 5.176 4.340 0.001 0.000 0.274 60 L C -1.698 174.934 176.870 -0.397 0.000 1.007 60 L CA -0.982 53.690 54.840 -0.281 0.000 0.818 60 L CB 0.760 42.743 42.059 -0.125 0.000 1.284 60 L HN 0.522 nan 8.230 nan 0.000 0.424 61 Y N 3.758 124.078 120.300 0.033 0.000 2.341 61 Y HA 0.723 5.274 4.550 0.001 0.000 0.338 61 Y C -0.624 175.317 175.900 0.069 0.000 0.965 61 Y CA -0.710 57.434 58.100 0.074 0.000 1.108 61 Y CB 2.081 40.589 38.460 0.081 0.000 1.180 61 Y HN 0.689 nan 8.280 nan 0.000 0.458 62 L N 5.121 126.488 121.223 0.240 0.000 2.343 62 L HA 0.586 4.927 4.340 0.001 0.000 0.278 62 L C -1.398 175.590 176.870 0.196 0.000 0.996 62 L CA -0.673 54.268 54.840 0.169 0.000 0.831 62 L CB 0.683 42.811 42.059 0.115 0.000 1.232 62 L HN 0.423 nan 8.230 nan 0.000 0.413 63 I N 6.670 127.338 120.570 0.165 0.000 2.396 63 I HA 0.094 4.264 4.170 0.001 0.000 0.289 63 I C 1.018 177.226 176.117 0.151 0.000 1.056 63 I CA 0.162 61.570 61.300 0.180 0.000 1.365 63 I CB 1.062 39.134 38.000 0.119 0.000 1.407 63 I HN 0.785 nan 8.210 nan 0.000 0.509 64 L N 4.428 125.755 121.223 0.174 0.000 2.357 64 L HA 0.190 4.531 4.340 0.001 0.000 0.211 64 L C 0.782 177.723 176.870 0.117 0.000 1.075 64 L CA 0.423 55.340 54.840 0.128 0.000 0.830 64 L CB 0.063 42.194 42.059 0.121 0.000 0.996 64 L HN 0.645 nan 8.230 nan 0.000 0.467 65 Q N -0.801 119.090 119.800 0.152 0.000 2.438 65 Q HA 0.462 4.803 4.340 0.001 0.000 0.272 65 Q C -0.551 175.559 176.000 0.184 0.000 0.994 65 Q CA 0.133 56.016 55.803 0.133 0.000 0.887 65 Q CB 2.278 31.082 28.738 0.110 0.000 1.432 65 Q HN 0.157 nan 8.270 nan 0.000 0.392 66 G N 2.162 111.045 108.800 0.138 0.000 2.741 66 G HA2 -0.207 3.754 3.960 0.001 0.000 0.222 66 G HA3 -0.207 3.754 3.960 0.001 0.000 0.222 66 G C -1.078 173.879 174.900 0.094 0.000 1.364 66 G CA -0.078 45.110 45.100 0.147 0.000 0.866 66 G HN 0.618 nan 8.290 nan 0.000 0.555 67 E N -0.635 119.587 120.200 0.036 0.000 2.312 67 E HA 0.704 5.055 4.350 0.001 0.000 0.267 67 E C 0.170 176.566 176.600 -0.340 0.000 0.894 67 E CA -0.350 55.984 56.400 -0.109 0.000 0.773 67 E CB 2.083 31.738 29.700 -0.074 0.000 1.241 67 E HN 1.360 nan 8.360 nan 0.000 0.432 68 A N 1.204 123.737 122.820 -0.478 0.000 2.593 68 A HA 0.731 5.051 4.320 0.001 0.000 0.290 68 A C -1.497 175.832 177.584 -0.425 0.000 1.126 68 A CA -0.588 50.999 52.037 -0.749 0.000 0.695 68 A CB 1.652 19.772 19.000 -1.467 0.000 1.290 68 A HN 0.279 nan 8.150 nan 0.000 0.414 69 V N 1.186 120.870 119.914 -0.383 0.000 2.531 69 V HA 0.505 4.626 4.120 0.001 0.000 0.301 69 V C -0.613 175.342 176.094 -0.231 0.000 1.034 69 V CA -0.274 61.879 62.300 -0.245 0.000 0.865 69 V CB 1.504 33.218 31.823 -0.182 0.000 0.995 69 V HN 0.790 nan 8.190 nan 0.000 0.424 70 I N 4.760 125.231 120.570 -0.166 0.000 2.412 70 I HA 0.735 4.905 4.170 0.001 0.000 0.296 70 I C 0.117 176.191 176.117 -0.071 0.000 0.987 70 I CA 0.090 61.337 61.300 -0.088 0.000 1.180 70 I CB 1.966 39.961 38.000 -0.008 0.000 1.340 70 I HN 0.839 nan 8.210 nan 0.000 0.455 71 T N 4.420 118.962 114.554 -0.020 0.000 2.841 71 T HA 0.763 5.113 4.350 0.001 0.000 0.283 71 T C -0.762 173.986 174.700 0.081 0.000 1.000 71 T CA -0.567 61.477 62.100 -0.094 0.000 0.977 71 T CB 1.397 70.216 68.868 -0.083 0.000 0.979 71 T HN 0.503 nan 8.240 nan 0.000 0.446 72 F N -0.616 119.346 119.950 0.020 0.000 2.703 72 F HA 0.653 5.181 4.527 0.001 0.000 0.308 72 F C -0.168 175.642 175.800 0.018 0.000 1.126 72 F CA -1.176 56.850 58.000 0.043 0.000 0.959 72 F CB 0.252 39.290 39.000 0.064 0.000 1.297 72 F HN 0.623 nan 8.300 nan 0.000 0.441 73 D N 0.467 120.998 120.400 0.218 0.000 3.740 73 D HA -0.265 4.376 4.640 0.001 0.000 0.147 73 D C 0.125 176.418 176.300 -0.013 0.000 0.885 73 D CA 1.990 56.056 54.000 0.111 0.000 1.051 73 D CB -0.657 40.252 40.800 0.181 0.000 0.480 73 D HN 0.856 nan 8.370 nan 0.000 0.469 74 D N 1.218 121.582 120.400 -0.059 0.000 2.424 74 D HA 0.078 4.719 4.640 0.001 0.000 0.220 74 D C 0.019 176.221 176.300 -0.163 0.000 1.150 74 D CA 0.181 54.128 54.000 -0.089 0.000 0.831 74 D CB 0.315 41.085 40.800 -0.050 0.000 0.981 74 D HN 0.126 nan 8.370 nan 0.000 0.500 75 Q N 0.568 120.182 119.800 -0.310 0.000 2.235 75 Q HA 0.412 4.753 4.340 0.001 0.000 0.256 75 Q C -0.254 175.508 176.000 -0.396 0.000 0.951 75 Q CA -0.276 55.277 55.803 -0.417 0.000 0.890 75 Q CB 2.632 30.899 28.738 -0.785 0.000 1.279 75 Q HN -0.080 nan 8.270 nan 0.000 0.444 76 K N 2.483 122.717 120.400 -0.276 0.000 2.604 76 K HA 0.497 4.818 4.320 0.001 0.000 0.247 76 K C -1.224 175.270 176.600 -0.176 0.000 0.956 76 K CA -0.165 55.996 56.287 -0.209 0.000 0.896 76 K CB 0.686 33.100 32.500 -0.143 0.000 1.131 76 K HN 0.532 nan 8.250 nan 0.000 0.440 77 I N 3.334 123.801 120.570 -0.171 0.000 2.389 77 I HA 0.217 4.388 4.170 0.001 0.000 0.288 77 I C -0.473 175.583 176.117 -0.103 0.000 0.999 77 I CA -0.920 60.311 61.300 -0.116 0.000 1.129 77 I CB 1.653 39.607 38.000 -0.077 0.000 1.288 77 I HN 0.469 nan 8.210 nan 0.000 0.444 78 D N 7.619 127.964 120.400 -0.090 0.000 2.350 78 D HA 0.452 5.092 4.640 0.001 0.000 0.249 78 D C -0.383 175.866 176.300 -0.085 0.000 1.119 78 D CA 0.147 54.089 54.000 -0.098 0.000 0.886 78 D CB 1.649 42.402 40.800 -0.079 0.000 1.195 78 D HN 0.261 nan 8.370 nan 0.000 0.437 79 L N 1.666 122.818 121.223 -0.117 0.000 2.362 79 L HA 0.569 4.910 4.340 0.001 0.000 0.271 79 L C 0.132 176.949 176.870 -0.088 0.000 1.002 79 L CA -1.081 53.701 54.840 -0.097 0.000 0.818 79 L CB 1.948 43.926 42.059 -0.134 0.000 1.298 79 L HN 0.158 nan 8.230 nan 0.000 0.420 80 V N 0.292 120.182 119.914 -0.039 0.000 3.126 80 V HA 0.713 4.834 4.120 0.001 0.000 0.314 80 V C -2.743 173.360 176.094 0.016 0.000 1.138 80 V CA -2.809 59.481 62.300 -0.016 0.000 1.034 80 V CB 1.870 33.687 31.823 -0.010 0.000 1.075 80 V HN 0.470 nan 8.190 nan 0.000 0.442 81 P HA 0.241 nan 4.420 nan 0.000 0.266 81 P C 0.025 177.352 177.300 0.045 0.000 1.195 81 P CA 0.960 64.093 63.100 0.054 0.000 0.768 81 P CB 0.243 31.975 31.700 0.054 0.000 0.838 82 E N -1.229 119.005 120.200 0.056 0.000 4.201 82 E HA -0.166 4.184 4.350 0.001 0.000 0.387 82 E C -0.284 176.345 176.600 0.048 0.000 0.566 82 E CA 0.619 57.048 56.400 0.049 0.000 1.404 82 E CB -1.499 28.223 29.700 0.036 0.000 1.860 82 E HN 0.566 nan 8.360 nan 0.000 0.379 83 D N 1.125 121.552 120.400 0.046 0.000 2.455 83 D HA 0.229 4.869 4.640 0.001 0.000 0.241 83 D C -0.379 175.960 176.300 0.064 0.000 1.138 83 D CA 0.394 54.420 54.000 0.044 0.000 0.877 83 D CB 1.447 42.266 40.800 0.030 0.000 1.187 83 D HN -0.016 nan 8.370 nan 0.000 0.451 84 V N 3.502 123.452 119.914 0.059 0.000 2.715 84 V HA 0.679 4.800 4.120 0.001 0.000 0.310 84 V C -0.787 175.349 176.094 0.070 0.000 1.054 84 V CA -0.474 61.868 62.300 0.071 0.000 0.928 84 V CB 1.967 33.819 31.823 0.048 0.000 1.007 84 V HN 0.410 nan 8.190 nan 0.000 0.437 88 P HA 0.358 nan 4.420 nan 0.000 0.274 88 P C 0.004 177.235 177.300 -0.115 0.000 1.237 88 P CA 0.036 63.051 63.100 -0.142 0.000 0.793 88 P CB 0.996 32.625 31.700 -0.118 0.000 0.977 89 A N 2.458 125.212 122.820 -0.109 0.000 2.587 89 A HA -0.072 4.249 4.320 0.001 0.000 0.235 89 A C 0.821 178.296 177.584 -0.182 0.000 1.044 89 A CA 0.586 52.498 52.037 -0.208 0.000 0.754 89 A CB -1.108 17.743 19.000 -0.247 0.000 0.968 89 A HN 0.833 nan 8.150 nan 0.000 0.509 90 H N -1.230 117.800 119.070 -0.067 0.000 3.211 90 H HA -0.143 4.414 4.556 0.001 0.000 0.240 90 H C 0.212 175.509 175.328 -0.052 0.000 1.148 90 H CA 1.574 57.550 56.048 -0.120 0.000 1.160 90 H CB -1.293 28.355 29.762 -0.190 0.000 1.232 90 H HN 0.741 nan 8.280 nan 0.000 0.321 91 K N 1.545 121.973 120.400 0.045 0.000 2.285 91 K HA 0.386 4.707 4.320 0.001 0.000 0.286 91 K C 0.166 176.871 176.600 0.175 0.000 1.072 91 K CA -0.295 56.021 56.287 0.049 0.000 0.913 91 K CB 0.179 32.627 32.500 -0.087 0.000 1.067 91 K HN 0.195 nan 8.250 nan 0.000 0.479 92 I N 6.930 127.592 120.570 0.153 0.000 2.556 92 I HA 0.105 4.276 4.170 0.001 0.000 0.284 92 I C 0.410 176.681 176.117 0.257 0.000 1.114 92 I CA 0.111 61.500 61.300 0.147 0.000 1.418 92 I CB 0.180 38.220 38.000 0.066 0.000 1.394 92 I HN 0.757 nan 8.210 nan 0.000 0.552 93 H N 4.631 123.732 119.070 0.051 0.000 3.017 93 H HA 0.868 5.425 4.556 0.001 0.000 0.346 93 H C -1.752 173.601 175.328 0.041 0.000 1.286 93 H CA -1.337 54.775 56.048 0.107 0.000 1.120 93 H CB 1.462 31.325 29.762 0.168 0.000 1.860 93 H HN 0.582 nan 8.280 nan 0.000 0.542 94 A N 1.476 124.316 122.820 0.033 0.000 2.498 94 A HA 0.703 5.023 4.320 0.001 0.000 0.298 94 A C -1.176 176.363 177.584 -0.074 0.000 1.075 94 A CA -0.828 51.162 52.037 -0.079 0.000 0.714 94 A CB 1.512 20.475 19.000 -0.062 0.000 1.299 94 A HN 0.584 nan 8.150 nan 0.000 0.407 95 I N 0.679 121.162 120.570 -0.146 0.000 2.545 95 I HA 0.660 4.830 4.170 0.001 0.000 0.292 95 I C 0.113 176.088 176.117 -0.238 0.000 1.040 95 I CA -0.608 60.551 61.300 -0.234 0.000 1.068 95 I CB 2.169 39.964 38.000 -0.342 0.000 1.251 95 I HN 0.790 nan 8.210 nan 0.000 0.424 96 A N 3.720 126.381 122.820 -0.267 0.000 2.414 96 A HA 0.824 5.144 4.320 0.001 0.000 0.306 96 A C -0.162 177.257 177.584 -0.276 0.000 1.054 96 A CA -0.634 51.287 52.037 -0.194 0.000 0.724 96 A CB 1.557 20.488 19.000 -0.115 0.000 1.267 96 A HN 0.821 nan 8.150 nan 0.000 0.418 97 G N 0.894 109.656 108.800 -0.063 0.000 2.403 97 G HA2 0.472 4.433 3.960 0.001 0.000 0.259 97 G HA3 0.472 4.433 3.960 0.001 0.000 0.259 97 G C -0.281 174.593 174.900 -0.043 0.000 1.244 97 G CA -0.479 44.626 45.100 0.008 0.000 0.849 97 G HN 0.632 nan 8.290 nan 0.000 0.532 98 K N 2.533 122.878 120.400 -0.092 0.000 2.291 98 K HA 0.474 4.794 4.320 0.001 0.000 0.242 98 K C 0.753 177.366 176.600 0.021 0.000 1.098 98 K CA 0.261 56.522 56.287 -0.044 0.000 1.036 98 K CB 0.734 33.185 32.500 -0.081 0.000 1.655 98 K HN 1.037 nan 8.250 nan 0.000 0.432 99 G N 2.136 110.972 108.800 0.060 0.000 2.725 99 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 99 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 99 G C -0.751 174.252 174.900 0.172 0.000 1.357 99 G CA -0.928 44.227 45.100 0.091 0.000 0.866 99 G HN 0.603 nan 8.290 nan 0.000 0.548 100 R N -0.468 120.129 120.500 0.161 0.000 2.543 100 R HA 0.568 4.908 4.340 0.001 0.000 0.277 100 R C 0.234 176.712 176.300 0.296 0.000 1.074 100 R CA 0.765 56.983 56.100 0.197 0.000 1.076 100 R CB 0.297 30.668 30.300 0.119 0.000 0.993 100 R HN 0.896 nan 8.270 nan 0.000 0.459 101 F N -1.196 118.832 119.950 0.129 0.000 2.686 101 F HA 0.635 5.162 4.527 0.001 0.000 0.311 101 F C -1.248 174.680 175.800 0.215 0.000 1.128 101 F CA -1.277 56.797 58.000 0.122 0.000 0.946 101 F CB 1.476 40.504 39.000 0.047 0.000 1.336 101 F HN 0.240 nan 8.300 nan 0.000 0.457 105 Q N 4.814 124.775 119.800 0.267 0.000 2.322 105 Q HA 0.771 5.112 4.340 0.001 0.000 0.265 105 Q C -1.634 174.366 176.000 0.000 0.000 0.985 105 Q CA -0.662 55.220 55.803 0.132 0.000 0.849 105 Q CB 1.610 30.532 28.738 0.308 0.000 1.274 105 Q HN 0.741 nan 8.270 nan 0.000 0.449 106 I N 3.127 123.621 120.570 -0.126 0.000 2.418 106 I HA 0.343 4.514 4.170 0.001 0.000 0.287 106 I C -0.768 175.228 176.117 -0.202 0.000 1.008 106 I CA -0.592 60.633 61.300 -0.125 0.000 1.104 106 I CB 2.276 40.224 38.000 -0.086 0.000 1.264 106 I HN 0.526 nan 8.210 nan 0.000 0.438 107 T N 7.181 121.618 114.554 -0.195 0.000 2.815 107 T HA 0.481 4.832 4.350 0.001 0.000 0.289 107 T C -0.232 174.382 174.700 -0.143 0.000 1.000 107 T CA -0.427 61.530 62.100 -0.239 0.000 0.958 107 T CB 1.095 69.712 68.868 -0.418 0.000 0.944 107 T HN 0.295 nan 8.240 nan 0.000 0.442 108 L N 4.797 125.956 121.223 -0.107 0.000 2.272 108 L HA 0.444 4.785 4.340 0.001 0.000 0.284 108 L C -0.266 176.584 176.870 -0.035 0.000 1.045 108 L CA -0.855 53.948 54.840 -0.062 0.000 0.842 108 L CB 0.461 42.488 42.059 -0.053 0.000 1.224 108 L HN 0.593 nan 8.230 nan 0.000 0.430 109 I N 2.709 123.269 120.570 -0.016 0.000 2.587 109 I HA 0.301 4.471 4.170 0.001 0.000 0.284 109 I C 0.652 176.781 176.117 0.020 0.000 1.134 109 I CA 0.897 62.210 61.300 0.022 0.000 1.410 109 I CB 0.155 38.169 38.000 0.023 0.000 1.392 109 I HN 0.743 nan 8.210 nan 0.000 0.545 110 D N 0.000 120.420 120.400 0.033 0.000 6.856 110 D HA 0.000 4.641 4.640 0.001 0.000 0.175 110 D CA 0.000 54.043 54.000 0.071 0.000 0.868 110 D CB 0.000 40.852 40.800 0.087 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683